[
  {
    "path": ".gitignore",
    "content": "# Byte-compiled / optimized / DLL files\n__pycache__/\n*.py[cod]\n*$py.class\n\n# pytest\n.pytest_cache/\n\n# C extensions\n*.so\n\n# Distribution / packaging\n.Python\nbuild/\ndevelop-eggs/\ndist/\ndownloads/\neggs/\n.eggs/\nlib/\nlib64/\nparts/\nsdist/\nvar/\nwheels/\n*.egg-info/\n.installed.cfg\n*.egg\nMANIFEST\n\n# PyInstaller\n#  Usually these files are written by a python script from a template\n#  before PyInstaller builds the exe, so as to inject date/other infos into it.\n*.manifest\n*.spec\n\n# Installer logs\npip-log.txt\npip-delete-this-directory.txt\n\n# Unit test / coverage reports\nhtmlcov/\n.tox/\n.coverage\n.coverage.*\n.cache\nnosetests.xml\ncoverage.xml\n*.cover\n.hypothesis/\n.pytest_cache/\n\n# Translations\n*.mo\n*.pot\n\n# Django stuff:\n*.log\nlocal_settings.py\ndb.sqlite3\n\n# Flask stuff:\ninstance/\n.webassets-cache\n\n# Scrapy stuff:\n.scrapy\n\n# Sphinx documentation\ndocs/build/\ndocs/_build/\n\n# PyBuilder\ntarget/\n\n# Jupyter Notebook\n.ipynb_checkpoints\n\n# pyenv\n.python-version\n\n# celery beat schedule file\ncelerybeat-schedule\n\n# SageMath parsed files\n*.sage.py\n\n# Environments\n.env\n.venv\nenv/\nvenv/\nENV/\nenv.bak/\nvenv.bak/\n\n# Spyder project settings\n.spyderproject\n.spyproject\n\n# Rope project settings\n.ropeproject\n\n# mkdocs documentation\n/site\n\n# mypy\n.mypy_cache/\n\n# Pycharm\n.idea/\n"
  },
  {
    "path": ".travis.yml",
    "content": "language: python\n\nsudo: required\ndist: trusty\n\ngroup: edge\n\ndeploy:\n  provider: pages\n  # local_dir: ${TRAVIS_BUILD_DIR}/docs/build/html\n  local_dir: /docs/build/html\n  skip_cleanup: true\n  repo: qmlcode/qmlcode.github.io\n  target_branch: master\n  github_token: ${GH_TOKEN} # Set in travis-ci.org dashboard\n  on:\n    branch: master\n    # condition: ${TRAVIS_PYTHON_VERSION} = \"3.6\"\n\npython:\n  - \"3.6\"\n\nbefore_install:\n  - sudo apt-get update -qq\n\ninstall:\n - sudo apt-get install -qq gcc gfortran libblas-dev liblapack-dev\n - sudo apt-get install -qq gcc-4.8 gfortran-4.8\n - sudo apt install pandoc\n - sudo apt-get install python3-numpy\n - pip3 install scipy\n - pip3 install ase\n - pip3 install pandas\n - pip3 install scikit-learn\n - pip3 install tensorflow\n - pip install --upgrade attrs==19.1.0\n - python3 setup.py build\n - python3 setup.py install\n - pip3 install sphinx\n - pip3 install nbsphinx\n - pip3 install sphinx-rtd-theme\n - cd ${TRAVIS_BUILD_DIR}/docs\n - make html\n\n\nbefore_script:\n - cd ${TRAVIS_BUILD_DIR}/test/\n\nscript:\n - pytest -v\n\nnotifications:\n  email: false\n"
  },
  {
    "path": "LICENSE",
    "content": "MIT License\n\nCopyright (c) 2017 Anders Steen Christensen, Felix Faber, O.Anatole von Lilienfeld\n\nPermission is hereby granted, free of charge, to any person obtaining a copy\nof this software and associated documentation files (the \"Software\"), to deal\nin the Software without restriction, including without limitation the rights\nto use, copy, modify, merge, publish, distribute, sublicense, and/or sell\ncopies of the Software, and to permit persons to whom the Software is\nfurnished to do so, subject to the following conditions:\n\nThe above copyright notice and this permission notice shall be included in all\ncopies or substantial portions of the Software.\n\nTHE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\nIMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\nFITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\nAUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\nLIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\nOUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\nSOFTWARE.\n"
  },
  {
    "path": "README.rst",
    "content": "QML: A Python Toolkit for Quantum Machine Learning\n==================================================\n\n.. attention::\n\n\tFurther development of the QML package is now in the https://github.com/qmlcode/qmllib repository. \n\n\tThe pip-package ``qmllib`` is a streamlined version of QML's Fortran core functionality with fewer dependencies, and compatible with numpy 2.0. We'd like to encourage you to direct any future issues or pull requests to the new repository. **This repository is now archived**.\n\n\tBoth the ``master`` and ``develop`` branches have been left for the archive.\n"
  },
  {
    "path": "docs/Makefile",
    "content": "# Minimal makefile for Sphinx documentation\n#\n\n# You can set these variables from the command line.\nSPHINXOPTS    =\nSPHINXBUILD   = python3 -msphinx\nSPHINXPROJ    = QML\nSOURCEDIR     = source\nBUILDDIR      = build\n\n# Put it first so that \"make\" without argument is like \"make help\".\nhelp:\n\t@$(SPHINXBUILD) -M help \"$(SOURCEDIR)\" \"$(BUILDDIR)\" $(SPHINXOPTS) $(O)\n\n.PHONY: help Makefile\n\n# Catch-all target: route all unknown targets to Sphinx using the new\n# \"make mode\" option.  $(O) is meant as a shortcut for $(SPHINXOPTS).\n%: Makefile\n\t@$(SPHINXBUILD) -M $@ \"$(SOURCEDIR)\" \"$(BUILDDIR)\" $(SPHINXOPTS) $(O)\n\ttouch build/html/.nojekyll\n\techo \"www.qmlcode.org\" > build/html/CNAME\n"
  },
  {
    "path": "docs/source/citation.rst",
    "content": "Citing use of QML\n-----------------\n\nQML is freely available under the terms of the MIT open-source license.\nHowever, we ask that you properly cite the relevant, underlying work in your published work.\nFor convenience we provide a list of citations here.\n\nUntil the preprint is available from arXiv, please cite use of QML as:\n\n::\n\n    AS Christensen, LA Bratholm, S Amabilino, JC Kromann, FA Faber, B Huang, GR Glowacki, A Tkatchenko, K.R. Muller, OA von Lilienfeld (2018) \"QML: A Python Toolkit for Quantum Machine Learning\" https://github.com/qmlcode/qml\n\n\n"
  },
  {
    "path": "docs/source/conf.py",
    "content": "# -*- coding: utf-8 -*-\n#\n# QML documentation build configuration file, created by\n# sphinx-quickstart on Sun Jun  4 14:41:04 2017.\n#\n# This file is execfile()d with the current directory set to its\n# containing dir.\n#\n# Note that not all possible configuration values are present in this\n# autogenerated file.\n#\n# All configuration values have a default; values that are commented out\n# serve to show the default.\n\n# If extensions (or modules to document with autodoc) are in another directory,\n# add these directories to sys.path here. If the directory is relative to the\n# documentation root, use os.path.abspath to make it absolute, like shown here.\n#\nfrom __future__ import print_function\nimport os\nimport sys\nprint(os.getcwd())\n# sys.path.insert(0, os.path.abspath('../../build/lib.linux-x86_64-2.7/'))\nimport sphinx_rtd_theme\n\n# -- General configuration ------------------------------------------------\n\n# If your documentation needs a minimal Sphinx version, state it here.\n#\n# needs_sphinx = '1.5.4'\n\n# Add any Sphinx extension module names here, as strings. They can be\n# extensions coming with Sphinx (named 'sphinx.ext.*') or your custom\n# ones.\nextensions = ['sphinx.ext.autodoc','sphinx.ext.mathjax', 'nbsphinx']\n\n# Add any paths that contain templates here, relative to this directory.\ntemplates_path = ['_templates']\n\n# The suffix(es) of source filenames.\n# You can specify multiple suffix as a list of string:\n#\n# source_suffix = ['.rst', '.md']\nsource_suffix = '.rst'\n\n# The master toctree document.\nmaster_doc = 'index'\n\n# General information about the project.\nproject = u'QML'\ncopyright = u'2016-2018, Anders S. Christensen'\nauthor = u'Anders S. Christensen'\n\n# The version info for the project you're documenting, acts as replacement for\n# |version| and |release|, also used in various other places throughout the\n# built documents.\n#\n# The short X.Y version.\niversion = u'0.5.0.0'\n# The full version, including alpha/beta/rc tags.\nrelease = u'0.5.0.0'\n\n# The language for content autogenerated by Sphinx. Refer to documentation\n# for a list of supported languages.\n#\n# This is also used if you do content translation via gettext catalogs.\n# Usually you set \"language\" from the command line for these cases.\nlanguage = None\n\n# List of patterns, relative to source directory, that match files and\n# directories to ignore when looking for source files.\n# This patterns also effect to html_static_path and html_extra_path\nexclude_patterns = ['**.ipynb_checkpoints']\n\n# The name of the Pygments (syntax highlighting) style to use.\npygments_style = 'sphinx'\n\n# If true, `todo` and `todoList` produce output, else they produce nothing.\ntodo_include_todos = False\n\n\n# -- Options for HTML output ----------------------------------------------\n\n# The theme to use for HTML and HTML Help pages.  See the documentation for\n# a list of builtin themes.\n#\n# html_theme = 'alabaster'\nhtml_theme = \"sphinx_rtd_theme\"\nhtml_theme_path = [sphinx_rtd_theme.get_html_theme_path()]\n\n# Theme options are theme-specific and customize the look and feel of a theme\n# further.  For a list of options available for each theme, see the\n# documentation.\n#\n# html_theme_options = {}\n\n# Add any paths that contain custom static files (such as style sheets) here,\n# relative to this directory. They are copied after the builtin static files,\n# so a file named \"default.css\" will overwrite the builtin \"default.css\".\n# html_static_path = ['_static']\n\n\n# -- Options for HTMLHelp output ------------------------------------------\n\n# Output file base name for HTML help builder.\nhtmlhelp_basename = 'QMLdoc'\n\n\n# -- Options for LaTeX output ---------------------------------------------\n\nlatex_elements = {\n    # The paper size ('letterpaper' or 'a4paper').\n    #\n    # 'papersize': 'letterpaper',\n\n    # The font size ('10pt', '11pt' or '12pt').\n    #\n    # 'pointsize': '10pt',\n\n    # Additional stuff for the LaTeX preamble.\n    #\n    # 'preamble': '',\n\n    # Latex figure (float) alignment\n    #\n    # 'figure_align': 'htbp',\n}\n\n# Grouping the document tree into LaTeX files. List of tuples\n# (source start file, target name, title,\n#  author, documentclass [howto, manual, or own class]).\nlatex_documents = [\n    (master_doc, 'QML.tex', u'QML Documentation',\n     u'Anders S. Christensen', 'manual'),\n]\n\n\n# -- Options for manual page output ---------------------------------------\n\n# One entry per manual page. List of tuples\n# (source start file, name, description, authors, manual section).\nman_pages = [\n    (master_doc, 'qml', u'QML Documentation',\n     [author], 1)\n]\n\n\n# -- Options for Texinfo output -------------------------------------------\n\n# Grouping the document tree into Texinfo files. List of tuples\n# (source start file, target name, title, author,\n#  dir menu entry, description, category)\ntexinfo_documents = [\n    (master_doc, 'QML', u'QML Documentation',\n     author, 'QML', 'One line description of project.',\n     'Miscellaneous'),\n]\n\n\nhtml_sidebars = { '**': ['globaltoc.html', 'relations.html', 'sourcelink.html', 'searchbox.html'], }\n\n# -- Options for nbsphinx --------------------------------------------------\n\nnbsphinx_execute = 'never'\n"
  },
  {
    "path": "docs/source/force_kernels.rst",
    "content": "FCHL19 and force kernels\n------------------------\n\nThis is a tutorial that shows the FCHL19 representation and corresponding kernels. See the paper (not yet on arxiv) for details on the representation.\n\n\nRepresentation\n~~~~~~~~~~~~~~\n\nGenerating the representation\n\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\n\n.. code:: python\n\n    import qml\n    from qml.representations import generate_fchl_acsf\n\n    # Dummy coordinates for a water molecule\n    coordinates = np.array([[1.464, 0.707, 1.056],\n                            [0.878, 1.218, 0.498],\n                            [2.319, 1.126, 0.952]])\n\n    # Oxygen, Hydrogen, Hydrogen\n    nuclear_charges = np.array([8, 1, 1])\n\n    # Generate representations for the atoms in the water molecule\n    rep = generate_fchl_acsf(nuclear_charges, coordinates)\n\n    print(rep)\n    print(rep.shape)\n\nShould print the following output:\n\n.. code:: python\n\n    [[1.16160253e+00 2.11737093e+00 1.42984457e+00 ... 0.00000000e+00\n      0.00000000e+00 0.00000000e+00]\n     [4.73880430e-04 8.12967740e-02 3.00106360e-01 ... 0.00000000e+00\n      0.00000000e+00 0.00000000e+00]\n     [4.73880430e-04 8.12967740e-02 3.00106360e-01 ... 0.00000000e+00\n      0.00000000e+00 0.00000000e+00]]\n    (3, 720)\n\nThe representation requires you to specify a list of the possible elements that are in your training/test set. The default is :math:`[1,6,7,8,16]`. The representation increases in in the order of :math:`\\mathcal{O}(n^2)` with the number of elements in the list, so it is beneficial to only include the minimal set. In the above example, the vector for each of the three atoms is of length 720. The size can be reduced by only including the elements 1 and 8 (hydrogen and oxygen).\n\n.. code:: python\n    \n    # Generate a minimal representations for the atoms in the water molecule\n    rep = generate_fchl_acsf(nuclear_charges, coordinates, elements=[1,8])\n\n    print(rep)\n    print(rep.shape)\n\nShould print the following output:\n\n.. code:: python\n\n    [[1.16160253e+00 2.11737093e+00 1.42984457e+00 ... 0.00000000e+00\n      0.00000000e+00 0.00000000e+00]\n     [4.73880430e-04 8.12967740e-02 3.00106360e-01 ... 0.00000000e+00\n      0.00000000e+00 0.00000000e+00]\n     [4.73880430e-04 8.12967740e-02 3.00106360e-01 ... 0.00000000e+00\n      0.00000000e+00 0.00000000e+00]]\n    (3, 168)\n\nThe size of the representation is reduced to 168.\n\n\nGenerating the derivative of the representation\n\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\n\nIn order to learn and predict forces, it is necessary to also generate the derivatives of the representation with respect to the nuclear coordinates.\nThis is done with the additional keyword argument ``gradients=True``.\n\n.. code:: python\n    \n    # Generate a minimal representations and their derivatives for the atoms in the water molecule\n    rep, drep = generate_fchl_acsf(nuclear_charges, coordinates, gradients=True, elements=[1,8])\n\n    print(rep)\n    print(rep.shape)\n\n    print(drep)\n    print(drep.shape)\n\nShould print the following output:\n\n.. code:: python\n\n    [[1.16160253e+00 2.11737093e+00 1.42984457e+00 ... 0.00000000e+00\n      0.00000000e+00 0.00000000e+00]\n     [4.73880430e-04 8.12967740e-02 3.00106360e-01 ... 0.00000000e+00\n      0.00000000e+00 0.00000000e+00]\n     [4.73880430e-04 8.12967740e-02 3.00106360e-01 ... 0.00000000e+00\n      0.00000000e+00 0.00000000e+00]]\n    (3, 168)\n    [[[[ 1.20693828e+00  4.23137322e+00 -3.01650346e+00]\n       [ 2.67232755e+00 -2.33030611e+00  2.54463954e+00]\n       [-3.87926583e+00 -1.90106712e+00  4.71863914e-01]]\n      ...\n    \n      [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]\n       [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]\n       [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]]]\n    (3, 168, 3, 3)\n\n\nAdditional parameters\n\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\n\nThe representation contains a number of parameters, which can be optimized in order to improve the accuracy of the resulting machine learning model.\nThe default parameters are optimized for forces on a set of small molecules (see arXiv paper), and will work well for most cases.\nAdditionally, we also found a different set if parameters to work well for energy learning.\n\n.. code:: python\n\n    # Energy-optimized kwargs\n    kwargs_energy = {\n        'nRs2': 22, \n        'nRs3': 17, \n        'eta2': 0.41, \n        'eta3': 0.97, \n        'three_body_weight': 45.83, \n        'three_body_decay': 2.39,     \n        'two_body_decay': 2.39,\n     }\n\n    \n    # Generate energy-optimized representation for water \n    rep = generate_fchl_acsf(nuclear_charges, coordinates, elements=[1,8], **kwargs_energy)\n\nKernels\n~~~~~~~\n\nThe kernel functions implemented for the representation is a Gaussian function which only compares atomic environments of atoms of the same element type, that is:\n\n    :math:`k(\\mathbf{q}_I,\\mathbf{q}_{J}^{*}) = \\delta_{Z_I Z_{J}^{*}}  \\exp\\left(-\\frac{\\| \\mathbf{q}_I - \\mathbf{q}_{J}^{*} \\|^2_2}{2\\sigma^2}\\right)`\n\nwhere :math:`Z_i` and :math:`Z_j` are the nuclear charges of the atoms :math:`i` and :math:`j`.\n\nThe ``QML.kernels`` module contains functions to generate kernel functions a number of machine learning approaches as detailed below.\nIn all cases, the resulting kernels are simply matrices in numpy's ``ndarray`` format.\n\n\nKernel Ridge Regression\n\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\n\n\nRegression model of some property, :math:`U`, for some system, this could correspond to e.g. the atomization energy of a molecule:\n\n    :math:`\\boldsymbol{\\alpha} = (\\mathbf{K} + \\lambda \\mathbf{I})^{-1} \\mathbf{U}`\n\n\n.. code:: python\n\n    # Generate representations\n    reps = np.array([generate_fchl_acsf(mol.nuclear_charges, mol.coordinates, pad=23) for mol in mols]\n\n    # Generate lists of nuclear charges    \n    charges = [mol.nuclear_charges for mol in mols] \n\n    # Energies for each molecule\n    energies = np.array([mol.energy for mol in mols])\n\n    # Divide in training and test representations\n    X  = reps[:100]\n    Xs = reps[100:]\n    \n    # Divide in training and test nuclear charges \n    Q  = nuclear_charges[:100]\n    Qs = nuclear_charges[100:]\n    \n    # Divide in training and test energies \n    U  = energies[:100]\n    Us = energies[100:]\n\n\nThe training kernel is symmetrical and can be calculated faster by using the dedicated kernel function that only calculates the upper triangle.\nThe test kernel is not symmetrical, and the ordering is first representations/charges for the basis functions (usually the same as the training set), and secondly the query representations/charges.\nAdditionally, the functions take a kernel width (sigma) as argument.\n\nA minimal kernel ridge regression program is as follows:\n\n.. code:: python\n\n    from qml.kernels import get_local_kernel\n    from qml.kernels import get_local_symmetric_kernel\n    from qml.math import cho_solve\n\n    # Example kernel width\n    sigma = 20.0\n\n    # Generate training and test kernel\n    K_training = get_local_symmetric_kernel(X, Q, sigma)\n    K_test = get_local_kernel(X, Xs, Q, Qs, sigma)\n\n    # Solve the regression using lambda=1e-9\n    alphas = cho_solve(K_training, U, l2reg=1e-9)\n\n    # Make predictions using the test kernel\n    U_test = np.dot(K_test, alphas)\n\n\n\nResponse Operators\n\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\n\nQML with response operators expand the learned properties in a basis of kernel functions centered on the atoms of the training set.\nFor example, the equation that simultaneously describes the energy (F) and forces (F) of a system is:\n\n.. math::\n\n    \\begin{bmatrix}\n        \\mathbf{U} \\\\\n        \\mathbf{F} \n    \\end{bmatrix} = \\begin{bmatrix}\n        \\mathbf{K}^{a,u*} \\\\\n        \\mathbf{K}^{a,g*} \n    \\end{bmatrix} \\alpha\n\nHere, the subscripts relate to the two dimensions of the kernel matrices. :math:`a` denotes the first dimension consists of the kernel functions centered on the atomic environments, and :math:`u` and :math:`g` denotes that the second dimension are the zeroth and first derivative of the kernel, respectively.\n\nIn addition to the list of representations, nuclear charges and energies in the above example, we also need to generate arrays containgin the derivatives of the representations as well as the derivatives of the energy (the forces).\n\n\n.. code:: python\n\n    # Forces for each molecule\n    forces = [mol.properties for mol in mols]\n\n    # Generate derivatives of representations\n    dreps = np.array([generate_fchl_acsf(mol.nuclear_charges, mol.coordinates, gradients=True, pad=23)[1] for mol in mols]\n\n    # Divide in training and test derivatives\n    dX  = dreps[:100]\n    dXs = dreps[100:]\n\n    # Divide in training and test forces (and flatten to 1-D)\n    F  = np.concatenate(forces[100:]).flatten()\n    Fs = np.concatenate(forces[:100]).flatten()\n\n\nA minimal program to train and predict energies and forces with response operator kernels:\n\n.. code:: python\n\n    from qml.kernels import get_atomic_local_gradient_kernel\n    from qml.kernels import get_atomic_local_kernel\n    from qml.math import svd_solve\n\n    # Example kernel width\n    sigma = 20.0\n\n    # Generate training and test kernel for energies\n    Ke  = get_atomic_local_kernel(X, X,  Q, Q,  SIGMA)\n    Kes = get_atomic_local_kernel(X, Xs, Q, Qs, SIGMA)\n\n    # Generate training and test kernel for forces - note that only \n    # one set of derivatives is required\n    Kf  = get_atomic_local_gradient_kernel(X, X,  dX,  Q, Q,  SIGMA)\n    Kfs = get_atomic_local_gradient_kernel(X, Xs, dXs, Q, Qs, SIGMA)\n\n    # Concatenate energy and force kernels for the training set\n    C = np.concatenate(Ke, Kf)\n\n    # Concatenate matching energy and force labels \n    Y = np.concatenate(U, F)\n\n    # Solve the regression ignoring singular values smaller than 1e-9\n    alphas = svd_solve(C, Y, rcond=1e-9)\n\n    # Make energy predictions using the test energy kernel\n    U_test = np.dot(Kes, alphas)\n\n    # Make force predictions using the test force kernel\n    F_test = np.dot(Kfs, alphas)\n\n\nGaussian Process Regression\n\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\"\n\nGaussian process regression with derivatives works similarly to the response operators in the above example.\nThe only difference is that the basis set consists of kernels placed on the molecules in the training set (rather than the atoms), as well as placed on their derivatives.\nThe resulting kernel is roughly 3x larger, and requires evaluation of the second derivative of the kernel, but is also usually more accurate, especially for small training set sizes.\n\n.. math::\n\n    \\begin{bmatrix}\n        \\mathbf{U} \\\\\n        \\mathbf{F} \n    \\end{bmatrix} = \\begin{bmatrix}\n       \\mathbf{K}^{u,u*} && \\mathbf{K}^{u,g*} \\\\\n       \\mathbf{K}^{g,u*} && \\mathbf{K}^{g,g*} \n    \\end{bmatrix} \\alpha\n\n\nA minimal program to train and predict energies and forces with Gaussian proces regression:\n\n.. code:: python\n\n    from qml.kernels import get_symmetric_gp_kernel\n    from qml.kernels import get_gp_kernel\n    from qml.math import cho_solve\n\n    # Example kernel width\n    sigma = 20.0\n\n    # Generate training and test kernel for energies\n    K_train = get_symmetric_gp_kernel(X, dX, Q, SIGMA)\n    K_test = get_gp_kernel(X, Xs, dX, dXs, Q, Qs, SIGMA)\n\n    # Concatenate matching energy and force labels \n    Y = np.concatenate(U, F)\n\n    # Solve alpha coefficients\n    alphas = cho_solve(K_train, Y, l2reg=1e-9)\n\n    # Make predictions using the test energy kernel\n    Y_test = np.dot(K_test, alphas)\n\n    # Get test energies and forces from the prediction\n    U_test = Y_test[:100]\n    F_test = Y_test[100:]\n\n\n\n\n"
  },
  {
    "path": "docs/source/index.rst",
    "content": ".. QML documentation master file, created by\n   sphinx-quickstart on Sun Jun  4 14:41:04 2017.\n   You can adapt this file completely to your liking, but it should at least\n   contain the root `toctree` directive.\n\n|Build Status| |pypi| |doi| |Beta|\n\nQML: A Python Toolkit for Quantum Machine Learning\n==================================================\n\nQML is a Python2/3-compatible toolkit for representation learning of\nproperties of molecules and solids. QML supplies the the building blocks to\ncarry out efficient and accurate machine learning on chemical compounds.\nThe goal is to provide usable and efficient implementations of\nconcepts such as representations and kernels as well as a high level interface\nto make it easy for computational chemists to use these for machine-learning tasks.\n\n\nCurrent list of contributors:\n^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n\n- Anders S. Christensen (University of Basel)\n- Lars A. Bratholm (University of Bristol)\n- Silvia Amabilino (University of Bristol)\n- Jimmy C. Kromann (University of Basel)\n- Felix A. Faber (University of Basel)\n- Bing Huang (University of Basel)\n- David R. Glowacki (University of Bristol)\n- Alexandre Tkatchenko (University of Luxembourg)\n- Klaus-Robert Müller (Technische Universitat Berlin/Korea University)\n- \\O. Anatole von Lilienfeld (University of Basel)\n\n\nCode development\n^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n\nThe QML code is developed through our GitHub repository:\n\nhttps://github.com/qmlcode/qml\n------------------------------\n\nPlease add you code to QML by forking and making pull-requests to the \"develop\" branch.\nEvery now and then develop branch is pushed to the \"master\" branch and automatically deployed to PyPI, where the latest stable version is hosted.\n\nSee the \"Installing QML\" page for up-to-date installation instructions.\n\n\nCiting QML:\n--------------\n\nUntil the preprint is available from arXiv, please cite use of QML as:\n\n::\n\n    AS Christensen, LA Bratholm, S Amabilino, JC Kromann, FA Faber, B Huang, GR Glowacki, A Tkatchenko, K.R. Muller, OA von Lilienfeld (2018) \"QML: A Python Toolkit for Quantum Machine Learning\" https://github.com/qmlcode/qml\n\n\nFor citation of the individual procedures of QML, please see the \"Citing use of QML\" section.\n\n.. toctree::\n   :maxdepth: 2\n   :caption: GETTING STARTED:\n   :name: index\n\n   installation\n   citation\n   tutorial\n   force_kernels\n   qml_examples/examples\n\n\n.. toctree::\n   :maxdepth: 2\n   :caption: SOURCE DOCUMENTATION:\n   :name: qml\n\n   qml\n\nLicense:\n-----------\n\nQML is freely available under the terms of the MIT license.\n\n.. |Build Status| image:: https://travis-ci.org/qmlcode/qml.svg?branch=master\n   :target: https://travis-ci.org/qmlcode/qml\n\n.. |doi| image:: https://zenodo.org/badge/89045103.svg\n   :target: https://zenodo.org/badge/latestdoi/89045103\n\n.. |Beta| image:: http://i.imgur.com/5fMAeek.jpg\n   :width: 90 px\n   :target: https://github.com/qmlcode/qml\n\n.. |Pypi| image:: https://badge.fury.io/py/qml.svg\n    :target: https://badge.fury.io/py/qml\n"
  },
  {
    "path": "docs/source/installation.rst",
    "content": "Installing QML\n---------------\n\nInstalling prerequisite modules (for most Linux systems):\n\n.. code:: bash\n\n    sudo apt-get install python-pip gfortran libblas-dev liblapack-dev\n\nThese should already be installed on most systems. The Intel compilers\nand MKL math-libraries are supported as well (see section 1.3).\n\n**Additional note:**\nFor running neural networks, TensorFlow 1.8 is required. Pip does not automatically instal TF, so one should follow\n`these <https://www.tensorflow.org/versions/r1.8/install/>` instructions.\n\nInstalling via ``pip``\n~~~~~~~~~~~~~~~~~~~~~~~~~~~~\n\nThe easiest way to install the stable version from the Python Package\nIndex (PyPI) is using the official, built-in Python package manager,\n``pip``:\n\n.. code:: bash\n\n    pip install qml --user -U\n\nTo use the Intel compiler, together with the MKL math library:\n\n\nIn addition to the stable version available from the official PyPI repository, you can install the most recent stable development snapshot directly from GitHub:\n\n.. code:: bash\n\n    pip install git+https://github.com/qmlcode/qml@develop --user -U\n\nUse ``pip2 install ...`` or ``pip3 install ...`` to get the Python2 or\nPython3 versions explicitly. QML supports both flavors.\n\nTo uninstall simply use ``pip`` again.\n\n.. code:: bash\n\n    pip uninstall qml\n\nInstalling via with Intel compilers\n~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~\n\nIf you have Intel compilers installed (2016 and newer), you can compile\nQML with Ifort/MKL from PyPI using the following options:\n\n.. code:: bash\n\n    pip install qml --user -U  --global-option=\"build\" --global-option=\"--compiler=intelem\" --global-option=\"--fcompiler=intelem\"\n\nOr alternatively the `develop` branch from GitHub:\n\n.. code:: bash\n\n    pip install git+https://github.com/qmlcode/qml@develop --user -U --global-option=\"build\" --global-option=\"--compiler=intelem\" --global-option=\"--fcompiler=intelem\"\n\n\nNote on Apple/Mac support\n~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~\n\nInstalling QML requires a Fortran compiler. On MacOS you can install it\nusing ``brew``:\n\n.. code:: bash\n\n    # Update brew\n    /usr/bin/ruby -e \"$(curl -fsSL https://raw.githubusercontent.com/Homebrew/install/master/install)\"\n\n    # Install GCC\n    brew install gcc\n\nNote the Fortran compiler from brew (gfortran) unfortunately does not support OpenMP.\nTherefore parallelism via OpenMP is disabled as default for MacOS systems.\n\nAdditionally, we found that some users have multiple version of the ``as`` assembler - this might happen if you have GCC from e.g. brew and macports at the same time. Look for the following error:\n\n\n  ``FATAL:/opt/local/bin/../libexec/as/x86_64/as: I don't understand 'm' flag!``\n\nIf you experience this problems the setting the following path might fix the problem:\n\n.. code:: bash\n\n    export PATH=/usr/bin:$PATH\n\n\nReport Bugs\n~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~\nPlease report any bugs by opening an issue on GitHub: https://github.com/qmlcode/qml/issues\n"
  },
  {
    "path": "docs/source/qml.rst",
    "content": "Python API documentation\n========================\n\n.. Submodules\n.. ----------\n\n\nqml\\.representations module\n---------------------------\n\n.. automodule:: qml.representations.representations\n    :members:\n    :undoc-members:\n    :show-inheritance:\n\nqml\\.kernels module\n-------------------\n\n.. automodule:: qml.kernels.kernels\n    :members:\n    :undoc-members:\n    :show-inheritance:\n\nqml\\.distance module\n--------------------\n\n.. automodule:: qml.kernels.distance\n    :members:\n    :undoc-members:\n    :show-inheritance:\n\nqml\\.math module\n----------------\n\n.. automodule:: qml.math.math\n    :members:\n    :undoc-members:\n    :show-inheritance:\n\nqml\\.Compound class\n--------------------\n\n.. autoclass:: qml.data.compound.Compound\n    :members:\n    :undoc-members:\n    :show-inheritance:\n\n\nqml\\.fchl module, representations\n---------------------------------\n\n .. automodule:: qml.fchl.fchl_representations\n    :members:\n    :show-inheritance:\n\nqml\\.fchl module, scalar kernels\n--------------------------------\n\n .. automodule:: qml.fchl.fchl_scalar_kernels\n    :members:\n    :show-inheritance:\n\nqml\\.fchl module, force kernels \n-------------------------------\n \n .. automodule:: qml.fchl.fchl_force_kernels\n    :members:\n    :show-inheritance:\n\nqml\\.fchl module, electric-field kernels\n----------------------------------------\n \n .. automodule:: qml.fchl.fchl_electric_field_kernels\n    :members:\n    :show-inheritance:\n\n\n.. qml\\.wrappers module\n.. --------------------\n.. \n.. .. automodule:: qml.kernels.wrappers\n..     :members:\n..     :undoc-members:\n..     :show-inheritance:\n\n\n.. qml\\.data module\n.. ----------------\n..\n.. .. automodule:: qml.data\n..     :members:\n..     :undoc-members:\n..     :show-inheritance:\n\n.. Module contents\n.. ---------------\n\n.. .. automodule:: qml\n..    :members:\n..    :undoc-members:\n..    :show-inheritance:\n\nqml\\.arad module\n----------------\n\n.. automodule:: qml.arad.arad\n    :members:\n    :show-inheritance:\n\nqml\\.aglaia module\n------------------\n\n.. automodule:: qml.aglaia.aglaia\n   :inherited-members:\n\n\nqml\\.qmlearn.representations module\n-----------------------------------\n\n.. automodule:: qml.qmlearn.representations\n   :inherited-members:\n\nqml\\.qmlearn.kernels module\n---------------------------\n\n.. automodule:: qml.qmlearn.kernels\n   :inherited-members:\n"
  },
  {
    "path": "docs/source/qml_examples/examples.ipynb",
    "content": "{\n \"cells\": [\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"# Examples\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"## Generating representations using the ``Compound`` class\\n\",\n    \"\\n\",\n    \"The following example demonstrates how to generate a representation via\\n\",\n    \"the ``qml.data.Compound`` class.\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"from qml.data import Compound\\n\",\n    \"\\n\",\n    \"# Read in an xyz or cif file.\\n\",\n    \"water = Compound(xyz=\\\"water.xyz\\\")\\n\",\n    \"\\n\",\n    \"# Generate a molecular coulomb matrices sorted by row norm.\\n\",\n    \"water.generate_coulomb_matrix(size=5, sorting=\\\"row-norm\\\")\\n\",\n    \"\\n\",\n    \"print(water.representation)\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"Might print the following representation:\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"    [ 73.51669472   8.3593106    0.5          8.35237809   0.66066557   0.5\\n\",\n    \"       0.           0.           0.           0.           0.           0.           0.\\n\",\n    \"       0.           0.        ]\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"## Generating representations via the ``qml.representations`` module\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"Generating the Coulomb-matrix for water:\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"import numpy as np\\n\",\n    \"from qml.representations import *\\n\",\n    \"\\n\",\n    \"# Dummy coordinates for a water molecule\\n\",\n    \"coordinates = np.array([[1.464, 0.707, 1.056],\\n\",\n    \"                        [0.878, 1.218, 0.498],\\n\",\n    \"                        [2.319, 1.126, 0.952]])\\n\",\n    \"\\n\",\n    \"# Oxygen, Hydrogen, Hydrogen\\n\",\n    \"nuclear_charges = np.array([8, 1, 1])\\n\",\n    \"\\n\",\n    \"# Generate a molecular coulomb matrices sorted by row norm.\\n\",\n    \"cm1 = generate_coulomb_matrix(nuclear_charges, coordinates,\\n\",\n    \"                                size=5, sorting=\\\"row-norm\\\")\\n\",\n    \"print(cm1)\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"Generating all atomic coulomb matrices sorted by distance to query atom:\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"cm2 = generate_atomic_coulomb_matrix(nuclear_charges, coordinates, size=5, sorting=\\\"distance\\\")\\n\",\n    \"print(cm2)\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"## Calculating a Gaussian kernel\\n\",\n    \"The input for most of the kernels in QML is a numpy array, where the first dimension is the number of representations, and the second dimension is the size of each representation. An brief example is presented here, where ``compounds`` is a list of ``Compound()`` objects:\\n\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"import numpy as np\\n\",\n    \"from qml.kernels import gaussian_kernel\\n\",\n    \"\\n\",\n    \"# Generate a numpy-array of the representation\\n\",\n    \"X = np.array([c.representation for c in compounds])\\n\",\n    \"\\n\",\n    \"# Kernel-width\\n\",\n    \"sigma = 100.0\\n\",\n    \"\\n\",\n    \"# Calculate the kernel-matrix\\n\",\n    \"K = gaussian_kernel(X, X, sigma)\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"## Calculating a Gaussian kernel using a local representation\\n\",\n    \"\\n\",\n    \"The easiest way to calculate the kernel matrix using an explicit, local representation is via the wrappers module. Note that here the sigmas is a list of sigmas, and the result is a kernel for each sigma. The following examples currently work with the atomic coulomb matrix representation and the local SLATM representation:\\n\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"import numpy as np\\n\",\n    \"from qml.kernels import get_local_kernels_gaussian\\n\",\n    \"\\n\",\n    \"# Assume the QM7 dataset is loaded into a list of Compound()\\n\",\n    \"for compound in qm7:\\n\",\n    \"\\n\",\n    \"    # Generate the desired representation for each compound\\n\",\n    \"    compound.generate_atomic_coulomb_matrix(size=23, sort=\\\"row-norm\\\")\\n\",\n    \"\\n\",\n    \"# Make a big array with all the atomic representations\\n\",\n    \"X = np.concatenate([mol.representation for mol in qm7])\\n\",\n    \"\\n\",\n    \"# Make an array with the number of atoms in each compound\\n\",\n    \"N = np.array([mol.natoms for mol in qm7])\\n\",\n    \"\\n\",\n    \"# List of kernel-widths\\n\",\n    \"sigmas = [50.0, 100.0, 200.0]\\n\",\n    \"\\n\",\n    \"# Calculate the kernel-matrix\\n\",\n    \"K = get_local_kernels_gaussian(X, X, N, N, sigmas)\\n\",\n    \"\\n\",\n    \"print(K.shape)\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"Note that ``mol.representation`` is just a 1D numpy array.\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"## Generating the SLATM representation\\n\",\n    \"\\n\",\n    \"The Spectrum of London and Axillrod-Teller-Muto potential (SLATM) representation requires additional input to reduce the size of the representation.\\n\",\n    \"This input (the types of many-body terms) is generate via the ``get_slatm_mbtypes()`` function. The function takes a list of the nuclear charges for each molecule in the dataset as input. E.g.:\\n\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"from qml.representations import get_slatm_mbtypes\\n\",\n    \"\\n\",\n    \"# Assume 'qm7' is a list of Compound() objects.\\n\",\n    \"mbtypes = get_slatm_mbtypes([mol.nuclear_charges for compound in qm7])\\n\",\n    \"\\n\",\n    \"# Assume the QM7 dataset is loaded into a list of Compound()\\n\",\n    \"for compound in qm7:\\n\",\n    \"\\n\",\n    \"    # Generate the desired representation for each compound\\n\",\n    \"    compound.generate_slatm(mbtypes, local=True)\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"The ``local`` keyword in this example specifies that a local representation is produced. Alternatively the SLATM representation can be generate via the ``qml.representations`` module:\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"from qml.representations import generate_slatm\\n\",\n    \"\\n\",\n    \"# Dummy coordinates\\n\",\n    \"coordinates = ... \\n\",\n    \"\\n\",\n    \"# Dummy nuclear charges\\n\",\n    \"nuclear_charges = ...\\n\",\n    \"\\n\",\n    \"# Dummy mbtypes\\n\",\n    \"mbtypes = get_slatm_mbtypes( ... )\\n\",\n    \"\\n\",\n    \"# Generate one representation\\n\",\n    \"rep = generate_slatm(coordinates, nuclear_charges, mbtypes)\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"Here ``coordinates`` is an Nx3 numpy array, and ``nuclear_charges`` is simply a list of charges.\\n\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"## Generating the FCHL representation\\n\",\n    \"\\n\",\n    \"The FCHL representation does not have an explicit representation in the form of a vector, and the kernel elements must be calculated analytically in a separate kernel function.\\n\",\n    \"The syntax is analogous to the explicit representations (e.g. Coulomb matrix, BoB, SLATM, etc), but is handled by kernels from the separate ``qml.representations.fchl`` module.\\n\",\n    \"\\n\",\n    \"The code below show three ways to create the input representations for the FHCL kernel functions.\\n\",\n    \"\\n\",\n    \"First using the ``Compound`` class:\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"# Assume the dataset is loaded into a list of Compound()\\n\",\n    \"for compound in mols:\\n\",\n    \"\\n\",\n    \"    # Generate the desired representation for each compound, cut off in angstrom\\n\",\n    \"    compound.generate_fchl_representation(size=23, cut_off=10.0)\\n\",\n    \"\\n\",\n    \"# Make Numpy array of the representation, which can be parsed to the kernel\\n\",\n    \"X = np.array([c.representation for c in mols])\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"The dimensions of the array should be ``(number_molecules, size, 5, size)``, where ``size`` is the\\n\",\n    \"size keyword used when generating the representations. \\n\",\n    \"\\n\",\n    \"In addition to using the ``Compound`` class to generate the representations, FCHL representations can also be generated via the ``qml.representations.fchl.generate_fchl_representation()`` function, using similar notation to the functions in the ``qml.representations.*`` functions.\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"from qml.representations.fchl import generate_representation \\n\",\n    \"\\n\",\n    \"# Dummy coordinates for a water molecule\\n\",\n    \"coordinates = np.array([[1.464, 0.707, 1.056],\\n\",\n    \"                        [0.878, 1.218, 0.498],\\n\",\n    \"                        [2.319, 1.126, 0.952]])\\n\",\n    \"\\n\",\n    \"# Oxygen, Hydrogen, Hydrogen\\n\",\n    \"nuclear_charges = np.array([8, 1, 1])\\n\",\n    \"\\n\",\n    \"rep = generate_representation(coordinates, nuclear_charges)\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"To create the representation for a crystal, the notation is as follows:\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"from qml.representations.fchl import generate_representation \\n\",\n    \"\\n\",\n    \"# Dummy fractional coordinates\\n\",\n    \"fractional_coordinates = np.array(\\n\",\n    \"        [[ 0.        ,  0.        ,  0.        ],\\n\",\n    \"         [ 0.75000042,  0.50000027,  0.25000015],\\n\",\n    \"         [ 0.15115386,  0.81961403,  0.33154037],\\n\",\n    \"         [ 0.51192691,  0.18038651,  0.3315404 ],\\n\",\n    \"         [ 0.08154025,  0.31961376,  0.40115401],\\n\",\n    \"         [ 0.66846017,  0.81961403,  0.48807366],\\n\",\n    \"         [ 0.08154025,  0.68038678,  0.76192703],\\n\",\n    \"         [ 0.66846021,  0.18038651,  0.84884672],\\n\",\n    \"         [ 0.23807355,  0.31961376,  0.91846033],\\n\",\n    \"         [ 0.59884657,  0.68038678,  0.91846033],\\n\",\n    \"         [ 0.50000031,  0.        ,  0.50000031],\\n\",\n    \"         [ 0.25000015,  0.50000027,  0.75000042]]\\n\",\n    \"    )\\n\",\n    \"\\n\",\n    \"# Dummy nuclear charges\\n\",\n    \"nuclear_charges = np.array(\\n\",\n    \"        [58, 58, 8, 8, 8, 8, 8, 8, 8, 8, 23, 23]\\n\",\n    \"    )\\n\",\n    \"\\n\",\n    \"# Dummy unit cell\\n\",\n    \"unit_cell = np.array(\\n\",\n    \"        [[ 3.699168,  3.699168, -3.255938],\\n\",\n    \"         [ 3.699168, -3.699168,  3.255938],\\n\",\n    \"         [-3.699168, -3.699168, -3.255938]]\\n\",\n    \"    )\\n\",\n    \"\\n\",\n    \"# Generate the representation\\n\",\n    \"rep = generate_representation(fractional_coordinates, nuclear_charges, cell=unit_cell, neighbors=100, cut_distance=7.0)\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"The `neighbors` keyword is the max number of atoms with the cutoff-distance\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"## Generating the FCHL kernel \\n\",\n    \"\\n\",\n    \"The following example demonstrates how to calculate the local FCHL kernel elements between FCHL representations. ``X1`` and ``X2`` are numpy arrays with the shape ``(number_compounds, max_size, 5, neighbors)``, as generated in one of the previous examples. You MUST use the same, or larger, cut-off distance to generate the representation, as to calculate the kernel.\\n\",\n    \"\\n\",\n    \"As output you will get a kernel for each kernel-width.\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"from qml.representations.fchl import get_local_kernels\\n\",\n    \"\\n\",\n    \"# You can get kernels for multiple kernel-widths\\n\",\n    \"sigmas = [2.5, 5.0, 10.0]\\n\",\n    \"\\n\",\n    \"# Calculate the kernel-matrices for each sigma\\n\",\n    \"K = get_local_kernels(X1, X2, sigmas, cut_distance=10.0)\\n\",\n    \"\\n\",\n    \"print(K.shape)\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"In case ``X1`` and ``X2`` are identical, K will be symmetrical. This is handled by a separate function with exploits this symmetry (thus being twice as fast).\\n\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"from qml.representations.fchl import get_local_symmetric_kernels\\n\",\n    \"\\n\",\n    \"# You can get kernels for multiple kernel-widths\\n\",\n    \"sigmas = [2.5, 5.0, 10.0]\\n\",\n    \"\\n\",\n    \"# Calculate the kernel-matrices for each sigma\\n\",\n    \"K = get_local_kernels(X1, sigmas, cut_distance=10.0)\\n\",\n    \"\\n\",\n    \"print(K.shape)\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"In addition to the local kernel, the FCHL module also provides kernels for atomic properties (e.g. chemical shifts, partial charges, etc). These have the name \\\"atomic\\\", rather than \\\"local\\\".\\n\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"from qml.representations.fchl import get_atomic_kernels\\n\",\n    \"from qml.representations.fchl import get_atomic_symmetric_kernels\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"The only difference between the local and atomic kernels is the shape of the input.\\n\",\n    \"Since the atomic kernel outputs kernels with atomic resolution, the atomic input has the shape ``(number_atoms, 5, size)``.\\n\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"## Fitting neural networks\\n\",\n    \"\\n\",\n    \"Depending on the representation that one is using, there are two classes of neural networks that can be used: `ARMP` and `MRMP`. These stand for 'Atomic Representation Molecular Properties' and 'Molecular Representation Molecular Properties' respectively.\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"### `ARMP` class\\n\",\n    \"\\n\",\n    \"There are three possible ways of using the `ARMP` class and they are all shown below.\\n\",\n    \"\\n\",\n    \"#### 1. Using the `Compound` class\\n\",\n    \"\\n\",\n    \"It is possible to include the Cartesian coordinates and the nuclear charges into the `Compound` class and then from the compounds generate the representation. This can be done as follows. \\n\",\n    \"\\n\",\n    \"The first step is to load some data: here we use a small data set where a isobutane molecule reacts with a cyano radical. Each data sample is a different configuration of this system.\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": 6,\n   \"metadata\": {},\n   \"outputs\": [\n    {\n     \"name\": \"stdout\",\n     \"output_type\": \"stream\",\n     \"text\": [\n      \"100 files were loaded.\\n\"\n     ]\n    }\n   ],\n   \"source\": [\n    \"from qml.aglaia.aglaia import ARMP\\n\",\n    \"import matplotlib.pyplot as plt\\n\",\n    \"import glob\\n\",\n    \"import numpy as np\\n\",\n    \"import os\\n\",\n    \"\\n\",\n    \"cwd = os.getcwd()\\n\",\n    \"dir_name = cwd + \\\"/../../../test/CN_isobutane/\\\"\\n\",\n    \"filenames = glob.glob(dir_name + '*.xyz')\\n\",\n    \"energies = np.loadtxt(dir_name + 'prop_kjmol_training.txt', usecols=[1])\\n\",\n    \"filenames.sort()\\n\",\n    \"\\n\",\n    \"print(\\\"%i files were loaded.\\\" % (len(filenames)))\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"Then, we can create the estimator and specify all the hyper-parameters needed. For example, below we define an estimator that will do 5000 training epochs, will use the Atom Centered Symmetry Functions (ACSF) as the representation, and will have a L1 and L2 regularisation parameters on the weights of 0.0 and a learning rate of 0.075.\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": 2,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"acsf_params = {\\\"nRs2\\\": 5, \\\"nRs3\\\": 5, \\\"nTs\\\": 5, \\\"rcut\\\": 5, \\\"acut\\\": 5, \\\"zeta\\\": 220.127, \\\"eta\\\": 30.8065}\\n\",\n    \"estimator = ARMP(iterations=5000, representation_name='acsf', representation_params=acsf_params, learning_rate=0.075, l1_reg=0.0, l2_reg=0.0, scoring_function=\\\"rmse\\\")\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"Once the estimator is created, the compounds can be generated as follows. They will be stored inside the class and can be accessed through `estimator.compounds`. The ACSF can be generated from the compounds by calling the `generate_representation()` function.\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": 3,\n   \"metadata\": {},\n   \"outputs\": [\n    {\n     \"name\": \"stdout\",\n     \"output_type\": \"stream\",\n     \"text\": [\n      \"(100, 19, 165)\\n\"\n     ]\n    }\n   ],\n   \"source\": [\n    \"estimator.generate_compounds(filenames)\\n\",\n    \"estimator.generate_representation(method=\\\"fortran\\\")\\n\",\n    \"print(estimator.representation.shape)\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"The shape of the representation is `(n_samples, n_atoms, n_features)`.\\n\",\n    \"\\n\",\n    \"Then, we need to set the properties. In this case we are fitting the energies of the different configurations.\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": 4,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"estimator.set_properties(energies)\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"At this point, we have stored 100 data samples in the class. To train the model, we need to specify the indices of the samples we want to train on. Here, since we have only loaded 100 samples, we are going to use all of them.\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": 5,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"idx_train = np.arange(0,100)\\n\",\n    \"\\n\",\n    \"estimator.fit(idx_train)\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"Now that the model is fit, we can score it or use it for predictions. The default scoring function is the Mean Absolute Error (MAE). This can be changed when generating the estimator through the keyword `scoring_function`. Here we are using the Root Mean Square Error.\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": 9,\n   \"metadata\": {},\n   \"outputs\": [\n    {\n     \"name\": \"stdout\",\n     \"output_type\": \"stream\",\n     \"text\": [\n      \"The RMSE is 0.05667379826437678 kJ/mol\\n\"\n     ]\n    },\n    {\n     \"data\": {\n      \"image/png\": 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\\n\",\n      \"text/plain\": [\n       \"<Figure size 432x288 with 1 Axes>\"\n      ]\n     },\n     \"metadata\": {},\n     \"output_type\": \"display_data\"\n    }\n   ],\n   \"source\": [\n    \"score = estimator.score(idx_train)\\n\",\n    \"print(\\\"The RMSE is %s kJ/mol\\\" % (str(score)) )\\n\",\n    \"\\n\",\n    \"energies_predict = estimator.predict(idx_train)\\n\",\n    \"\\n\",\n    \"plt.scatter(energies, energies_predict)\\n\",\n    \"plt.xlabel(\\\"True Energies (kJ/mol)\\\")\\n\",\n    \"plt.ylabel(\\\"Predicted Energies (kJ/mol)\\\")\\n\",\n    \"plt.show()\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"#### 2. Loading representations\\n\",\n    \"\\n\",\n    \"The second way to use the `ARMP` class is useful when you already have generated the representations. For example, if you have a file with the representations, the atom types and the energies, you can load the data into the `ARMP` estimator. Here we load 100 samples of a data set where a methane molecule reacts with a cyano radical. The cartesian coordinates have been transformed into the atomic SLATM representation already.\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": 12,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"cwd = os.getcwd()\\n\",\n    \"dir_name = cwd + \\\"/../../../test/data/\\\"\\n\",\n    \"filename = \\\"local_slatm_ch4cn_light.npz\\\"\\n\",\n    \"data = np.load(dir_name + filename)\\n\",\n    \"\\n\",\n    \"representation = data[\\\"arr_0\\\"]\\n\",\n    \"zs = data[\\\"arr_1\\\"]\\n\",\n    \"energies = data[\\\"arr_2\\\"]\\n\",\n    \"\\n\",\n    \"estimator = ARMP(iterations=3000, learning_rate=0.075, l1_reg=0.0, l2_reg=0.0, scoring_function=\\\"rmse\\\")\\n\",\n    \"\\n\",\n    \"estimator.set_representations(representations=representation)\\n\",\n    \"estimator.set_classes(zs)\\n\",\n    \"estimator.set_properties(energies)\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"In the same way as we did before, now we can use indices to specify on which samples to train, predict and score the model. Again, since we only have loaded 100 samples, we will train and predict on the same sets.\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": 13,\n   \"metadata\": {},\n   \"outputs\": [\n    {\n     \"name\": \"stdout\",\n     \"output_type\": \"stream\",\n     \"text\": [\n      \"The RMSE is 0.30888228285160746 kJ/mol\\n\"\n     ]\n    },\n    {\n     \"data\": {\n      \"image/png\": 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\\n\",\n      \"text/plain\": [\n       \"<Figure size 432x288 with 1 Axes>\"\n      ]\n     },\n     \"metadata\": {},\n     \"output_type\": \"display_data\"\n    }\n   ],\n   \"source\": [\n    \"idx_train = np.arange(0,100)\\n\",\n    \"\\n\",\n    \"estimator.fit(idx_train)\\n\",\n    \"\\n\",\n    \"score = estimator.score(idx_train)\\n\",\n    \"\\n\",\n    \"print(\\\"The RMSE is %s kJ/mol\\\" % (str(score)) )\\n\",\n    \"\\n\",\n    \"energies_predict = estimator.predict(idx_train)\\n\",\n    \"\\n\",\n    \"plt.scatter(energies, energies_predict)\\n\",\n    \"plt.xlabel(\\\"True Energies (kJ/mol)\\\")\\n\",\n    \"plt.ylabel(\\\"Predicted Energies (kJ/mol)\\\")\\n\",\n    \"plt.show()\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"#### 3. Passing representations straight to the fit function\\n\",\n    \"\\n\",\n    \"In this case, there the data is not stored in the class before the fit function is called. Here the data is passed directly to the fit function. When using this way of fitting the estimator it is important to remember that the data that will be passed to the predict/score functions _must_ contain the same element types as the data that was used for the fitting.\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": 15,\n   \"metadata\": {},\n   \"outputs\": [\n    {\n     \"name\": \"stdout\",\n     \"output_type\": \"stream\",\n     \"text\": [\n      \"The RMSE is 0.06417642021013359 kJ/mol\\n\"\n     ]\n    },\n    {\n     \"data\": {\n      \"image/png\": 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\\n\",\n      \"text/plain\": [\n       \"<Figure size 432x288 with 1 Axes>\"\n      ]\n     },\n     \"metadata\": {},\n     \"output_type\": \"display_data\"\n    }\n   ],\n   \"source\": [\n    \"estimator = ARMP(iterations=3000, learning_rate=0.075, l1_reg=0.0, l2_reg=0.0, scoring_function=\\\"rmse\\\")\\n\",\n    \"\\n\",\n    \"estimator.fit(x=representation, y=energies, classes=zs)\\n\",\n    \"\\n\",\n    \"score = estimator.score(x=representation, y=energies, classes=zs)\\n\",\n    \"\\n\",\n    \"print(\\\"The RMSE is %s kJ/mol\\\" % (str(score)) )\\n\",\n    \"\\n\",\n    \"energies_predict = estimator.predict(x=representation, classes=zs)\\n\",\n    \"\\n\",\n    \"plt.scatter(energies, energies_predict)\\n\",\n    \"plt.xlabel(\\\"True Energies (kJ/mol)\\\")\\n\",\n    \"plt.ylabel(\\\"Predicted Energies (kJ/mol)\\\")\\n\",\n    \"plt.show()\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"### `MRMP` class\\n\",\n    \"\\n\",\n    \"There are also three ways of using the `MRMP` class, which are the same as for the `ARMP` class. Therefore, only the second way is shown.\\n\",\n    \"\\n\",\n    \"In this class there is no need to specify the nuclear charges for the estimator, because the neural network is not atom decomposed. The representation needs to have a shape `(n_samples, n_features)` instead of `(n_samples, n_atoms, n_features)` which was needed for the `ARMP` class.\"\n   ]\n  },\n  {\n   \"cell_type\": \"code\",\n   \"execution_count\": null,\n   \"metadata\": {},\n   \"outputs\": [],\n   \"source\": [\n    \"estimator = MRMP(iterations=100, l2_reg=0.0)\\n\",\n    \"\\n\",\n    \"estimator.set_representations(representations=representation)\\n\",\n    \"estimator.set_properties(energies)\"\n   ]\n  },\n  {\n   \"cell_type\": \"markdown\",\n   \"metadata\": {},\n   \"source\": [\n    \"Once the data is stored in the class, indices can be used to specify on which samples to train in the same way as for the `ARMP` class.\"\n   ]\n  }\n ],\n \"metadata\": {\n  \"kernelspec\": {\n   \"display_name\": \"Python 3\",\n   \"language\": \"python\",\n   \"name\": \"python3\"\n  },\n  \"language_info\": {\n   \"codemirror_mode\": {\n    \"name\": \"ipython\",\n    \"version\": 3\n   },\n   \"file_extension\": \".py\",\n   \"mimetype\": \"text/x-python\",\n   \"name\": \"python\",\n   \"nbconvert_exporter\": \"python\",\n   \"pygments_lexer\": \"ipython3\",\n   \"version\": \"3.6.6\"\n  }\n },\n \"nbformat\": 4,\n \"nbformat_minor\": 2\n}\n"
  },
  {
    "path": "docs/source/tutorial.rst",
    "content": "QML Tutorial\n-----------------\n\nThis tutorial is a general introduction to kernel-ridge regression with QML.\n\nTheory\n~~~~~~~~~~~\n\nRegression model of some property, :math:`y`, for some system, :math:`\\widetilde{\\mathbf{X}}` - this could correspond to e.g. the atomization energy of a molecule:\n\n    :math:`y\\left(\\widetilde{\\mathbf{X}} \\right) = \\sum_i \\alpha_i \\  K\\left( \\widetilde{\\mathbf{X}}, \\mathbf{X}_i\\right)`\n\nE.g. Using Gaussian kernel function with Frobenius norm:\n\n    :math:`K_{ij} = K\\left( \\mathbf{X}_i, \\mathbf{X}_j\\right) = \\exp\\left( -\\frac{\\| \\mathbf{X}_i - \\mathbf{X}_j\\|_2^2}{2\\sigma^2}\\right)`\n\nRegression coefficients are obtained through kernel matrix inversion and multiplication with reference labels\n\n    :math:`\\boldsymbol{\\alpha} = (\\mathbf{K} + \\lambda \\mathbf{I})^{-1} \\mathbf{y}`\n\nTutorial exercises\n~~~~~~~~~~~~~~~~~~~~~\nClone the following GIT repository to access the necessary scripts and QM7 dataset (atomization energies and relaxed geometries at PBE0/def2-TZVP level of theory) for ~7k GDB1-7 molecules. [#rupp]_ [#ruddigkeit]_\n\n.. code:: bash\n\n    git clone https://github.com/qmlcode/tutorial.git\n\nAdditionally, the repository contains Python3 scripts with the solutions to each exercise.\n\nExercise 1: Representations\n~~~~~~~~~~~~~~~~~~~~~~~~~~~~~\nIn this exercise we use \\qml~to generate the Coulomb matrix and Bag of bonds (BoB) representations. [#montavon]_\nIn QML data can be parsed via the ``Compound`` class, which stores data and generates representations in Numpy's ndarray format.\nIf you run the code below, you will read in the file ``qm7/0001.xyz`` (a methane molecule) and generate a Coulomb matrix representation (sorted by row-norm) and a BoB representation.\n\n.. code:: python\n\n    import qml\n\n    # Create the compound object mol from the file qm7/0001.xyz which happens to be methane\n    mol = qml.Compound(xyz=\"qm7/0001.xyz\")\n\n    # Generate and print a Coulomb matrix for compound with 5 atoms\n    mol.generate_coulomb_matrix(size=5, sorting=\"row-norm\")\n    print(mol.representation)\n\n    # Generate and print BoB bags for compound containing C and H\n    mol.generate_bob(asize={\"C\":2, \"H\":5})\n    print(mol.representation)\n\nThe representations are simply stored as 1D-vectors.\nNote the keyword ``size`` which is the largest number of atoms in a molecule occurring in test or training set.\nAdditionally, the Coulomb matrix can take a sorting scheme as keyword, and the BoB representations requires the specifications of how many atoms of a certain type to make room for in the representations.\n\nLastly, you can print the following properties which is read from the XYZ file:\n\n.. code:: python\n\n    # Print other properties stored in the object\n    print(mol.coordinates)\n    print(mol.atomtypes)\n    print(mol.nuclear_charges)\n    print(mol.name)\n    print(mol.unit_cell)\n\nExercise 2: Kernels\n~~~~~~~~~~~~~~~~~~~~~\nIn this exercise we generate a Gaussian kernel matrix, :math:`\\mathbf{K}`, using the representations, :math:`\\mathbf{X}`, which are generated similarly to the example in the previous exercise:\n\n    :math:`K_{ij} = \\exp\\left( -\\frac{\\| \\mathbf{X}_i - \\mathbf{X}_j\\|_2^2}{2\\sigma^2}\\right)`\n\nQML supplies functions to generate the most basic kernels (E.g. Gaussian, Laplacian). In the exercise below, we calculate a Gaussian kernel for the QM7 dataset.\nIn order to save time you can import the entire QM7 dataset as ``Compound`` objects from the file ``tutorial_data.py`` found in the tutorial GitHub repository.\n\n.. code:: python\n\n    import numpy as np\n\n    # Import QM7, already parsed to QML\n    from tutorial_data import compounds\n\n    from qml.kernels import gaussian_kernel\n\n    # For every compound generate a Coulomb matrix or BoB\n    for mol in compounds:\n\n        mol.generate_coulomb_matrix(size=23, sorting=\"row-norm\")\n        # mol.generate_bob(size=23, asize={\"O\":3, \"C\":7, \"N\":3, \"H\":16, \"S\":1})\n\n    # Make a big 2D array with all the representations\n    X = np.array([mol.representation for mol in compounds])\n\n    # Print all representations\n    print(X)\n\n    # Run on only a subset of the first 100 (for speed)\n    X = X[:100]\n\n    # Define the kernel width\n    sigma = 1000.0\n\n    # K is also a Numpy array\n    K = gaussian_kernel(X, X, sigma)\n\n    # Print the kernel\n    print(K)\n\n\nExercise 3: Regression\n~~~~~~~~~~~~~~~~~~~~~~~~\nWith the kernel matrix and representations sorted out in the previous two exercise, we can now solve the :math:`\\boldsymbol{\\alpha}` regression coefficients:\n\n    :math:`\\boldsymbol{\\alpha} = (\\mathbf{K} + \\lambda \\mathbf{I})^{-1} \\mathbf{y}\\label{eq:inv}`\n\nOne of the most efficient ways of solving this equation is using a Cholesky-decomposition.\nQML includes a function named ``cho_solve()`` to do this via the math module ``qml.math``.\nIn this step it is convenient to only use a subset of the full dataset as training data (see below).\nThe following builds on the code from the previous step.\nTo save time, you can import the PBE0/def2-TZVP atomization energies for the QM7 dataset from the file ``tutorial_data.py``.\nThis has been sorted to match the ordering of the representations generated in the previous exercise.\nExtend your code from the previous step with the code below:\n\n.. code:: python\n\n    from qml.math import cho_solve\n    from tutorial_data import energy_pbe0\n\n    # Assign first 1000 molecules to the training set\n    X_training = X[:1000]\n    Y_training = energy_pbe0[:1000]\n\n    sigma = 4000.0\n    K = gaussian_kernel(X_training, X_training, sigma)\n    print(K)\n\n    # Add a small lambda to the diagonal of the kernel matrix\n    K[np.diag_indices_from(K)] += 1e-8\n\n    # Use the built-in Cholesky-decomposition to solve\n    alpha = cho_solve(K, Y_training)\n\n    print(alpha)\n\n\nExercise 4: Prediction\n~~~~~~~~~~~~~~~~~~~~~~~~\nWith the :math:`\\boldsymbol{\\alpha}` regression coefficients from the previous step, we have (successfully) trained the machine, and we are now ready to do predictions for other compounds.\nThis is done using the following equation:\n\n    :math:`y\\left(\\widetilde{\\mathbf{X}} \\right) = \\sum_i \\alpha_i \\  K\\left( \\widetilde{\\mathbf{X}}, \\mathbf{X}_i\\right)`\n\nIn this step we further divide the dataset into a training and a test set. Try using the last 1000 entries as test set.\n\n.. code:: python\n\n    # Assign last 1000 molecules to the test set\n    X_test = X[-1000:]\n    Y_test = energy_pbe0[-1000:]\n\n    # calculate a kernel matrix between test and training data, using the same sigma\n    Ks = gaussian_kernel(X_test, X_training, sigma)\n\n    # Make the predictions\n    Y_predicted = np.dot(Ks, alpha)\n\n    # Calculate mean-absolute-error (MAE):\n    print(np.mean(np.abs(Y_predicted - Y_test)))\n\nExercise 5: Learning curves\n~~~~~~~~~~~~~~~~~~~~~~~~~~~~~\nRepeat the prediction from Exercise 2.4 with training set sizes of 1000, 2000, and 4000 molecules.\nNote the MAE for every training size.\nPlot a learning curve of the MAE versus the training set size.\nGenerate a learning curve for the Gaussian and Laplacian kernels, as well using the Coulomb matrix and bag-of-bonds representations.\nWhich combination gives the best learning curve? Note you will have to adjust the kernel width (sigma) underway.\n\n\nExercise 6: Delta learning\n~~~~~~~~~~~~~~~~~~~~~~~~~~~~\nA powerful technique in machine learning is the delta learning approach. Instead of predicting the PBE0/def2-TZVP atomization energies, we shall try to predict the difference between DFTB3 (a semi-empirical quantum method) and PBE0 atomization energies.\nInstead of importing the ``energy_pbe0`` data, you can import the ``energy_delta`` and use this instead\n\n.. code:: python\n\n    from tutorial_data import energy_delta\n\n    Y_training = energy_delta[:1000]\n    Y_test = energy_delta[-1000:]\n\nFinally re-draw one of the learning curves from the previous exercise, and note how the prediction improves.\n\n\nReferences\n~~~~~~~~~~~~~\n\n.. [#rupp] Rupp et al, Phys Rev Letters, 2012.\n.. [#ruddigkeit] Ruddigkeit et al, J Chem Inf Model, 2012.\n.. [#montavon] Montavon et al, New J Phys, 2013.\n"
  },
  {
    "path": "examples/ARMP_1.py",
    "content": "# MIT License\n#\n# Copyright (c) 2018 Silvia Amabilino\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\n\"\"\"\nThis script shows how to set up the ARMP estimator where the XYZ data is used to make QML compounds and the local\ndescriptors are generated from the QML compounds and then stored.\n\"\"\"\n\nfrom qml.aglaia.aglaia import ARMP\nimport glob\nimport numpy as np\nimport os\n\n## ------------- ** Loading the data ** ---------------\n\ncurrent_dir = os.path.dirname(os.path.realpath(__file__))\nfilenames = glob.glob(current_dir + '/../test/CN_isobutane/*.xyz')\nenergies = np.loadtxt(current_dir + '/../test/CN_isobutane/prop_kjmol_training.txt', usecols=[1])\nfilenames.sort()\n\n## ------------- ** Setting up the estimator ** ---------------\n\nacsf_params = {\"nRs2\": 5, \"nRs3\": 5, \"nTs\": 5, \"rcut\": 5, \"acut\": 5, \"zeta\": 220.127, \"eta\": 30.8065}\nestimator = ARMP(iterations=5000, representation_name='acsf', representation_params=acsf_params, tensorboard=False,\n                 learning_rate=0.075, l1_reg=0.0, l2_reg=0.0)\n\nestimator.generate_compounds(filenames)\nestimator.set_properties(energies)\n\nestimator.generate_representation()\n\n##  ------------- ** Fitting to the data ** ---------------\n\nidx = np.arange(0,100)\n\nestimator.fit(idx)\n\n\n##  ------------- ** Predicting and scoring ** ---------------\n\nscore = estimator.score(idx)\n\nprint(\"The mean absolute error is %s kJ/mol.\" % (str(-score)))\n\nenergies_predict = estimator.predict(idx)\n"
  },
  {
    "path": "examples/ARMP_2.py",
    "content": "# MIT License\n#\n# Copyright (c) 2018 Silvia Amabilino\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\n\"\"\"\nThis script shows how to set up the ARMP estimator where the descriptor is set directly and stored in the class.\n\"\"\"\n\nfrom qml.aglaia.aglaia import ARMP\nimport numpy as np\nimport os\n\n## ------------- ** Loading the data ** ---------------\n\ncurrent_dir = os.path.dirname(os.path.realpath(__file__))\ndata = np.load(current_dir + '/../test/data/local_slatm_ch4cn_light.npz')\n\ndescriptor = data[\"arr_0\"]\nzs = data[\"arr_1\"]\nenergies = data[\"arr_2\"]\n\n## ------------- ** Setting up the estimator ** ---------------\n\nestimator = ARMP(iterations=3000, learning_rate=0.075, l1_reg=0.0, l2_reg=0.0, tensorboard=True, store_frequency=50)\n\nestimator.set_representations(representations=descriptor)\nestimator.set_classes(zs)\nestimator.set_properties(energies)\n\n##  ------------- ** Fitting to the data ** ---------------\n\nidx = np.arange(0,100)\n\nestimator.fit(idx)\n\n##  ------------- ** Predicting and scoring ** ---------------\n\nscore = estimator.score(idx)\n\nprint(\"The mean absolute error is %s kJ/mol.\" % (str(-score)))\n\nenergies_predict = estimator.predict(idx)\n\n"
  },
  {
    "path": "examples/ARMP_3.py",
    "content": "# MIT License\n#\n# Copyright (c) 2018 Silvia Amabilino\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\n\"\"\"\nThis script shows how to set up the ARMP estimator where the data to be fitted is passed directly to the fit function.\n\"\"\"\n\nfrom qml.aglaia.aglaia import ARMP\nimport os\nimport numpy as np\n\n## ------------- ** Loading the data ** ---------------\n\ncurrent_dir = os.path.dirname(os.path.realpath(__file__))\ndata = np.load(current_dir + '/../test/data/local_slatm_ch4cn_light.npz')\n\nrepresentation = data[\"arr_0\"]\nzs = data[\"arr_1\"]\nenergies = data[\"arr_2\"]\n\n## ------------- ** Setting up the estimator ** ---------------\n\nestimator = ARMP(iterations=3000, learning_rate=0.075, l1_reg=0.0, l2_reg=0.0, tensorboard=True, store_frequency=50)\n\n##  ------------- ** Fitting to the data ** ---------------\n\nestimator.fit(x=representation, y=energies, classes=zs)\n\n##  ------------- ** Predicting and scoring ** ---------------\n\nscore = estimator.score(x=representation, y=energies, classes=zs)\n\nprint(\"The mean absolute error is %s kJ/mol.\" % (str(-score)))\n\nenergies_predict = estimator.predict(x=representation, classes=zs)\n"
  },
  {
    "path": "examples/ARMP_qm7.py",
    "content": "\"\"\"\nThis example shows how to use ARMP to overfit 100 data-points for the QM7 data set. It uses the Atom Centred Symmetry\nfunctions as the representation.\n\nThis example takes about 3.5 min to run on a mac.\n\"\"\"\n\nfrom qml.aglaia.aglaia import ARMP\nimport glob\nimport numpy as np\nimport matplotlib.pyplot as plt\nfrom sklearn import model_selection as modsel\n\nfilenames = sorted(glob.glob(\"../test/qm7/*.xyz\"))\nenergies = np.loadtxt(\"../test/data/hof_qm7.txt\", usecols=[1])\nn_samples = len(filenames)\nprint(\"%i files were loaded.\" % (n_samples))\n\nacsf_params = {\"nRs2\": 5, \"nRs3\": 5, \"nTs\": 5, \"rcut\": 5, \"acut\": 5, \"zeta\": 220.127, \"eta\": 30.8065}\nestimator = ARMP(iterations=6000, representation_name='acsf', representation_params=acsf_params, l1_reg=0.0, l2_reg=0.0,\n                 scoring_function=\"rmse\", tensorboard=False, store_frequency=10, learning_rate=0.075)\n\nestimator.set_properties(energies[:100])\nestimator.generate_compounds(filenames[:100])\nestimator.generate_representation(method=\"fortran\")\nprint(\"The shape of the representation is: %s\" % (str(estimator.representation.shape)))\n\nidx = list(range(100))\n\nidx_train, idx_test = modsel.train_test_split(idx, test_size=0, random_state=42, shuffle=True)\n\nestimator.fit(idx_train)\n\nscore = estimator.score(idx_train)\nprint(\"The RMSE is %s kcal/mol.\" % (str(score)))\n\nene_pred = estimator.predict(idx_train)\n\n# Plotting the predictions against the true values\nplt.scatter(energies[idx_train], ene_pred)\nplt.show()"
  },
  {
    "path": "examples/MRMP_1.py",
    "content": "# MIT License\n#\n# Copyright (c) 2018 Silvia Amabilino\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\n\n\"\"\"\nThis script shows how to set up the MRMP estimator where the XYZ data is used to make QML compounds and global descriptors\nare generated from the QML compounds and stored.\n\"\"\"\n\n\nfrom qml.aglaia.aglaia import MRMP\nimport glob\nimport numpy as np\nimport os\n\n## ------------- ** Loading the data ** ---------------\n\ncurrent_dir = os.path.dirname(os.path.realpath(__file__))\nfilenames = glob.glob(current_dir + '/../test/CN_isobutane/*.xyz')\nenergies = np.loadtxt(current_dir + '/../test/CN_isobutane/prop_kjmol_training.txt', usecols=[1])\nfilenames.sort()\n\n## ------------- ** Setting up the estimator ** ---------------\n\nestimator = MRMP(representation_name='slatm', representation_params={'slatm_dgrid2': 0.06, 'slatm_dgrid1': 0.06})\n\nestimator.generate_compounds(filenames[:100])\nestimator.set_properties(energies[:100])\n\nestimator.generate_representation()\n\n##  ------------- ** Fitting to the data ** ---------------\n\nidx = np.arange(0,100)\n\nestimator.fit(idx)\n\n##  ------------- ** Predicting and scoring ** ---------------\n\nscore = estimator.score(idx)\n\nprint(\"The mean absolute error is %s kJ/mol.\" % (str(-score)))\n\nenergies_predict = estimator.predict(idx)\n"
  },
  {
    "path": "examples/MRMP_2.py",
    "content": "# MIT License\n#\n# Copyright (c) 2018 Silvia Amabilino\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\n\n\"\"\"\nThis script shows how to set up the MRMP estimator where the descriptor is set directly and stored in the class.\n\"\"\"\n\nfrom qml.aglaia.aglaia import MRMP\nimport numpy as np\nimport os\n\n## ------------- ** Loading the data ** ---------------\n\n# The data loaded contains 100 samples of the CN + isobutane data set in unsorted CM representation\ncurrent_dir = os.path.dirname(os.path.realpath(__file__))\ndata = np.load(current_dir + '/../test/data/CN_isopent_light_UCM.npz')\n\nrepresentation = data[\"arr_0\"]\nenergies = data[\"arr_1\"]\n\n## ------------- ** Setting up the estimator ** ---------------\n\nestimator = MRMP(iterations=7000, l2_reg=0.0)\n\nestimator.set_representations(representations=representation)\nestimator.set_properties(energies)\n\n##  ------------- ** Fitting to the data ** ---------------\n\nidx = np.arange(0,100)\n\nestimator.fit(idx)\n\n##  ------------- ** Predicting and scoring ** ---------------\n\nscore = estimator.score(idx)\n\nprint(\"The mean absolute error is %s kJ/mol.\" % (str(-score)))\n\nenergies_predict = estimator.predict(idx)\n"
  },
  {
    "path": "examples/MRMP_3.py",
    "content": "# MIT License\n#\n# Copyright (c) 2018 Silvia Amabilino\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\n\"\"\"\nThis script shows how to set up the MRMP estimator where the data to be fitted is passed directly to the fit function.\n\"\"\"\n\nfrom qml.aglaia.aglaia import MRMP\nimport numpy as np\nimport os\n\n## ------------- ** Loading the data ** ---------------\n\n# The data loaded contains 100 samples of the CN + isobutane data set in unsorted CM representation\ncurrent_dir = os.path.dirname(os.path.realpath(__file__))\ndata = np.load(current_dir + '/../test/data/CN_isopent_light_UCM.npz')\n\nrepresentation = data[\"arr_0\"]\nenergies = data[\"arr_1\"]\n\n## ------------- ** Setting up the estimator ** ---------------\n\nestimator = MRMP()\n\n##  ------------- ** Fitting to the data ** ---------------\n\nestimator.fit(representation, energies)\n\n##  ------------- ** Predicting and scoring ** ---------------\n\nscore = estimator.score(representation, energies)\n\nprint(\"The mean absolute error is %s kJ/mol.\" % (str(-score)))\n\nenergies_predict = estimator.predict(representation)\n"
  },
  {
    "path": "examples/qm7_hyperparam_search/config.yaml",
    "content": "estimator:\n  pickle: model.pickle\n\nstrategy:\n  name: random\n  #params:\n  #  seeds: 5\n\nsearch_space:\n  hl1:\n    min: 1\n    max: 100\n    type: int\n\n  hl2:\n    min: 0\n    max: 100\n    type: int\n\n  hl3:\n    min: 0\n    max: 100\n    type: int\n  \n  l1_reg:\n    min: 1e-9\n    max: 1e0\n    type: float\n    warp: log\n\n  l2_reg:\n    min: 1e-9\n    max: 1e0\n    type: float\n    warp: log\n\n  learning_rate:\n    min: 1e-9\n    max: 1e0\n    type: float\n    warp: log\n  \ncv:\n  name: kfold\n  params:\n    n_splits: 3\n    shuffle: True\n\ndataset_loader:\n  name: dsv\n  params:\n    filenames: idx.csv\n\ntrials:\n    uri: sqlite:///osprey-trials.db\n\n"
  },
  {
    "path": "examples/qm7_hyperparam_search/idx.csv",
    "content": "0\n1\n2\n3\n4\n5\n6\n7\n8\n9\n10\n11\n12\n13\n14\n15\n16\n17\n18\n19\n20\n21\n22\n23\n24\n25\n26\n27\n28\n29\n30\n31\n32\n33\n34\n35\n36\n37\n38\n39\n40\n41\n42\n43\n44\n45\n46\n47\n48\n49\n50\n51\n52\n53\n54\n55\n56\n57\n58\n59\n60\n61\n62\n63\n64\n65\n66\n67\n68\n69\n70\n71\n72\n73\n74\n75\n76\n77\n78\n79\n80\n81\n82\n83\n84\n85\n86\n87\n88\n89\n90\n91\n92\n93\n94\n95\n96\n97\n98\n99\n100\n101\n102\n103\n104\n105\n106\n107\n108\n109\n110\n111\n112\n113\n114\n115\n116\n117\n118\n119\n120\n121\n122\n123\n124\n125\n126\n127\n128\n129\n130\n131\n132\n133\n134\n135\n136\n137\n138\n139\n140\n141\n142\n143\n144\n145\n146\n147\n148\n149\n150\n151\n152\n153\n154\n155\n156\n157\n158\n159\n160\n161\n162\n163\n164\n165\n166\n167\n168\n169\n170\n171\n172\n173\n174\n175\n176\n177\n178\n179\n180\n181\n182\n183\n184\n185\n186\n187\n188\n189\n190\n191\n192\n193\n194\n195\n196\n197\n198\n199\n200\n201\n202\n203\n204\n205\n206\n207\n208\n209\n210\n211\n212\n213\n214\n215\n216\n217\n218\n219\n220\n221\n222\n223\n224\n225\n226\n227\n228\n229\n230\n231\n232\n233\n234\n235\n236\n237\n238\n239\n240\n241\n242\n243\n244\n245\n246\n247\n248\n249\n250\n251\n252\n253\n254\n255\n256\n257\n258\n259\n260\n261\n262\n263\n264\n265\n266\n267\n268\n269\n270\n271\n272\n273\n274\n275\n276\n277\n278\n279\n280\n281\n282\n283\n284\n285\n286\n287\n288\n289\n290\n291\n292\n293\n294\n295\n296\n297\n298\n299\n300\n301\n302\n303\n304\n305\n306\n307\n308\n309\n310\n311\n312\n313\n314\n315\n316\n317\n318\n319\n320\n321\n322\n323\n324\n325\n326\n327\n328\n329\n330\n331\n332\n333\n334\n335\n336\n337\n338\n339\n340\n341\n342\n343\n344\n345\n346\n347\n348\n349\n350\n351\n352\n353\n354\n355\n356\n357\n358\n359\n360\n361\n362\n363\n364\n365\n366\n367\n368\n369\n370\n371\n372\n373\n374\n375\n376\n377\n378\n379\n380\n381\n382\n383\n384\n385\n386\n387\n388\n389\n390\n391\n392\n393\n394\n395\n396\n397\n398\n399\n400\n401\n402\n403\n404\n405\n406\n407\n408\n409\n410\n411\n412\n413\n414\n415\n416\n417\n418\n419\n420\n421\n422\n423\n424\n425\n426\n427\n428\n429\n430\n431\n432\n433\n434\n435\n436\n437\n438\n439\n440\n441\n442\n443\n444\n445\n446\n447\n448\n449\n450\n451\n452\n453\n454\n455\n456\n457\n458\n459\n460\n461\n462\n463\n464\n465\n466\n467\n468\n469\n470\n471\n472\n473\n474\n475\n476\n477\n478\n479\n480\n481\n482\n483\n484\n485\n486\n487\n488\n489\n490\n491\n492\n493\n494\n495\n496\n497\n498\n499\n500\n501\n502\n503\n504\n505\n506\n507\n508\n509\n510\n511\n512\n513\n514\n515\n516\n517\n518\n519\n520\n521\n522\n523\n524\n525\n526\n527\n528\n529\n530\n531\n532\n533\n534\n535\n536\n537\n538\n539\n540\n541\n542\n543\n544\n545\n546\n547\n548\n549\n550\n551\n552\n553\n554\n555\n556\n557\n558\n559\n560\n561\n562\n563\n564\n565\n566\n567\n568\n569\n570\n571\n572\n573\n574\n575\n576\n577\n578\n579\n580\n581\n582\n583\n584\n585\n586\n587\n588\n589\n590\n591\n592\n593\n594\n595\n596\n597\n598\n599\n600\n601\n602\n603\n604\n605\n606\n607\n608\n609\n610\n611\n612\n613\n614\n615\n616\n617\n618\n619\n620\n621\n622\n623\n624\n625\n626\n627\n628\n629\n630\n631\n632\n633\n634\n635\n636\n637\n638\n639\n640\n641\n642\n643\n644\n645\n646\n647\n648\n649\n650\n651\n652\n653\n654\n655\n656\n657\n658\n659\n660\n661\n662\n663\n664\n665\n666\n667\n668\n669\n670\n671\n672\n673\n674\n675\n676\n677\n678\n679\n680\n681\n682\n683\n684\n685\n686\n687\n688\n689\n690\n691\n692\n693\n694\n695\n696\n697\n698\n699\n700\n701\n702\n703\n704\n705\n706\n707\n708\n709\n710\n711\n712\n713\n714\n715\n716\n717\n718\n719\n720\n721\n722\n723\n724\n725\n726\n727\n728\n729\n730\n731\n732\n733\n734\n735\n736\n737\n738\n739\n740\n741\n742\n743\n744\n745\n746\n747\n748\n749\n750\n751\n752\n753\n754\n755\n756\n757\n758\n759\n760\n761\n762\n763\n764\n765\n766\n767\n768\n769\n770\n771\n772\n773\n774\n775\n776\n777\n778\n779\n780\n781\n782\n783\n784\n785\n786\n787\n788\n789\n790\n791\n792\n793\n794\n795\n796\n797\n798\n799\n800\n801\n802\n803\n804\n805\n806\n807\n808\n809\n810\n811\n812\n813\n814\n815\n816\n817\n818\n819\n820\n821\n822\n823\n824\n825\n826\n827\n828\n829\n830\n831\n832\n833\n834\n835\n836\n837\n838\n839\n840\n841\n842\n843\n844\n845\n846\n847\n848\n849\n850\n851\n852\n853\n854\n855\n856\n857\n858\n859\n860\n861\n862\n863\n864\n865\n866\n867\n868\n869\n870\n871\n872\n873\n874\n875\n876\n877\n878\n879\n880\n881\n882\n883\n884\n885\n886\n887\n888\n889\n890\n891\n892\n893\n894\n895\n896\n897\n898\n899\n900\n901\n902\n903\n904\n905\n906\n907\n908\n909\n910\n911\n912\n913\n914\n915\n916\n917\n918\n919\n920\n921\n922\n923\n924\n925\n926\n927\n928\n929\n930\n931\n932\n933\n934\n935\n936\n937\n938\n939\n940\n941\n942\n943\n944\n945\n946\n947\n948\n949\n950\n951\n952\n953\n954\n955\n956\n957\n958\n959\n960\n961\n962\n963\n964\n965\n966\n967\n968\n969\n970\n971\n972\n973\n974\n975\n976\n977\n978\n979\n980\n981\n982\n983\n984\n985\n986\n987\n988\n989\n990\n991\n992\n993\n994\n995\n996\n997\n998\n999\n"
  },
  {
    "path": "examples/qm7_hyperparam_search/make_model_pickle.py",
    "content": "# MIT License\n#\n# Copyright (c) 2018 Silvia Amabilino\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\n\nimport pickle\nimport glob\nimport numpy as np\nfrom aglaia.wrappers import OSPMRMP\n\nestimator = OSPMRMP(batch_size = 100, representation = \"sorted_coulomb_matrix\")\nfilenames = glob.glob(\"qm7/*.xyz\")[:1000]\nenergies = np.loadtxt('qm7/hof_qm7.txt', usecols=[1])[:1000]\nestimator.generate_compounds(filenames)\nestimator.set_properties(energies)\n#real_estimator = OSPMRMP(batch_size = 100, representation = \"sorted_coulomb_matrix\", compounds = estimator.compounds,\n#        properties = energies)\n#estimator.set_properties(energies)\n#print(estimator.properties.size, estimator.compounds.size)\n\npickle.dump(estimator, open('model.pickle', 'wb'))\nwith open('idx.csv', 'w') as f:\n    for i in range(energies.size):\n        f.write('%s\\n' % i)\n\n    \n#np.save('idx.npy', np.arange(0,energies.size)[:,None])\n"
  },
  {
    "path": "examples/qmlearn.py",
    "content": "import glob\nimport numpy as np\nfrom qml import qmlearn\nimport sklearn.pipeline\nimport sklearn.model_selection\n\ndef data():\n    \"\"\"\n    Using the Data object.\n    \"\"\"\n    print(\"*** Begin data examples ***\")\n\n    # The Data object has the same role as the Compound class.\n    # Where the Compound class is for one compound, the Data class\n    # Is for multiple\n\n    # One can load in a set of xyz files\n    filenames = sorted(glob.glob(\"../test/qm7/00*.xyz\"))\n    data = qmlearn.Data(filenames)\n    print(\"length of filenames\", len(filenames))\n    print(\"length of nuclear_charges\", len(data.nuclear_charges))\n    print(\"length of coordinates\", len(data.coordinates))\n\n    # Or just load a glob string\n    data = qmlearn.Data(\"../test/qm7/00*.xyz\")\n    print(\"length of nuclear_charges\", len(data.nuclear_charges))\n\n    # Energies (or other molecular properties) can be stored in the object\n    energies = np.loadtxt(\"../test/data/hof_qm7.txt\", usecols=1)[:98]\n    data.set_energies(energies)\n    print(\"length of energies\", len(data.energies))\n\n    print(\"*** End data examples ***\")\n    print()\n\ndef preprocessing():\n    \"\"\"\n    Rescaling energies\n    \"\"\"\n\n    print(\"*** Begin preprocessing examples ***\")\n\n    # The AtomScaler object does a linear fit of the number of each element to the energy.\n    data = qmlearn.Data(\"../test/qm7/*.xyz\")\n    energies = np.loadtxt(\"../test/data/hof_qm7.txt\", usecols=1)\n\n    # Input can be nuclear_charges and energies\n    print(\"Energies before rescaling\", energies[:3])\n    rescaled_energies = qmlearn.preprocessing.AtomScaler().fit_transform(data.nuclear_charges, energies)\n    print(\"Energies after rescaling\", rescaled_energies[:3])\n\n    # Or a data object can be used\n    data.set_energies(energies)\n    data2 = qmlearn.preprocessing.AtomScaler().fit_transform(data)\n    print(\"Energies after rescaling\", data2.energies[:3])\n\n    print(\"*** End preprocessing examples ***\")\n    print()\n\ndef representations():\n    \"\"\"\n    Creating representations. Currently implemented representations are\n    CoulombMatrix, AtomicCoulombMatrix, AtomicSLATM, GlobalSLATM,\n    FCHLRepresentations, AtomCenteredSymmetryFunctions. \n    (BagOfBonds is still missing)\n    \"\"\"\n\n    print(\"*** Begin representations examples ***\")\n\n    data = qmlearn.Data(\"../test/qm7/*.xyz\")\n\n    # Representations can be created from a data object\n    model = qmlearn.representations.CoulombMatrix(sorting ='row-norm')\n    representations = model.generate(data)\n    print(\"Shape of representations:\", representations.shape)\n\n    # Alternatively the data object can be passed at initialization of the representation class\n    # and only select molecule indices can be parsed\n\n    model = qmlearn.representations.CoulombMatrix(data)\n    representations = model.generate([0,5,7,16])\n    print(\"Shape of representations:\", representations.shape)\n\n    print(\"*** End representations examples ***\")\n    print()\n\ndef kernels():\n    \"\"\"\n    Create kernels. Currently implemented kernels are GaussianKernel,\n    LaplacianKernel, FCHLKernel.\n    \"\"\"\n\n    print(\"*** Begin kernels examples ***\")\n\n    data = qmlearn.Data(\"../test/qm7/*.xyz\")\n    energies = np.loadtxt(\"../test/data/hof_qm7.txt\", usecols=1)\n    data.set_energies(energies)\n\n    # Kernels can be created from representations\n    model = qmlearn.representations.CoulombMatrix(data)\n    indices = np.arange(100)\n    representations = model.generate(indices)\n\n    model = qmlearn.kernels.GaussianKernel(sigma='auto')\n    symmetric_kernels = model.generate(representations[:80])\n    print(\"Shape of symmetric kernels:\", symmetric_kernels.shape)\n\n    asymmetric_kernels = model.generate(representations[:80], representations[80:])\n    print(\"Shape of asymmetric kernels:\", asymmetric_kernels.shape)\n\n    # Atomic representations can be used as well\n    model = qmlearn.representations.AtomicCoulombMatrix(data)\n    indices = np.arange(100)\n    representations = model.generate(indices)\n\n    model = qmlearn.kernels.GaussianKernel(sigma='auto')\n    symmetric_kernels = model.generate(representations[:80], representation_type = 'atomic')\n    print(\"Shape of symmetric kernels:\", symmetric_kernels.shape)\n\n    asymmetric_kernels = model.generate(representations[:80], representations[80:], representation_type = 'atomic')\n    print(\"Shape of asymmetric kernels:\", asymmetric_kernels.shape)\n\n    print(\"*** End kernels examples ***\")\n    print()\n\ndef models():\n    \"\"\"\n    Regression models. Only KernelRidgeRegression implemented so far.\n    \"\"\"\n\n    print(\"*** Begin models examples ***\")\n\n    filenames = sorted(glob.glob(\"../test/qm7/*.xyz\"))\n    data = qmlearn.Data(filenames)\n    energies = np.loadtxt(\"../test/data/hof_qm7.txt\", usecols=1)\n    model = qmlearn.representations.CoulombMatrix(data)\n    # Create 1000 random indices\n    indices = np.random.choice(np.arange(len(energies)), size=1000, replace=False)\n\n    representations = model.generate(indices)\n    model = qmlearn.kernels.GaussianKernel(sigma='auto')\n    symmetric_kernels = model.generate(representations[:800])\n    asymmetric_kernels = model.generate(representations[:800], representations[800:])\n\n    # Model can be fit giving kernel matrix and energies\n\n    model = qmlearn.models.KernelRidgeRegression()\n    model.fit(symmetric_kernels, energies[indices[:800]])\n    print(\"Fitted KRR weights:\", model.alpha[:3])\n\n    # Predictions can be had from an asymmetric kernel\n    predictions = model.predict(asymmetric_kernels)\n    print(\"Predicted energies:\", predictions[:3])\n    print(\"True energies:\", energies[indices[:3]])\n\n    # Or the score (default negative mae) can be had directly\n    scores = model.score(asymmetric_kernels, energies[indices[800:]])\n    print(\"Negative MAE:\", scores)\n\n    print(\"*** End models examples ***\")\n    print()\n\ndef pipelines():\n    \"\"\"\n    Constructing scikit-learn pipelines\n    \"\"\"\n\n    print(\"*** Begin pipelines examples ***\")\n\n    # It is much easier to do all this with a scikit-learn pipeline\n\n    # Create data\n    data = qmlearn.Data(\"../test/qm7/*.xyz\")\n    energies = np.loadtxt(\"../test/data/hof_qm7.txt\", usecols=1)\n    data.set_energies(energies)\n\n    # Create model\n    model = sklearn.pipeline.make_pipeline(\n            qmlearn.preprocessing.AtomScaler(data),\n            qmlearn.representations.CoulombMatrix(),\n            qmlearn.kernels.GaussianKernel(),\n            qmlearn.models.KernelRidgeRegression(),\n            )\n\n    # Create 1000 random indices\n    indices = np.random.choice(np.arange(len(energies)), size=1000, replace=False)\n\n    model.fit(indices[:800])\n    scores = model.score(indices[800:])\n    print(\"Negative MAE:\", scores)\n\n    # Passing alchemy=False to kernels makes sure that the atomic kernel only compares C to C, H to H etc.\n    # This will speed up kernels of some representations dramatically, but only works in pipelines\n\n    # Create model\n    model = sklearn.pipeline.make_pipeline(\n            qmlearn.preprocessing.AtomScaler(data),\n            qmlearn.representations.CoulombMatrix(),\n            qmlearn.kernels.GaussianKernel(alchemy=False),\n            qmlearn.models.KernelRidgeRegression(),\n            )\n\n    # Create 1000 random indices\n    indices = np.random.choice(np.arange(len(energies)), size=1000, replace=False)\n\n    model.fit(indices[:800])\n    scores = model.score(indices[800:])\n    print(\"Negative MAE without alchemy:\", scores)\n\n    print(\"*** End pipelines examples ***\")\n    print()\n\ndef pipelines_2():\n    \"\"\"\n    Scikit learn pipeline with a molecular neural network\n    \"\"\"\n\n    print(\"\\n *** Begin pipelines example with molecular Neural Network ***\")\n\n    data = qmlearn.Data(\"../test/qm7/*.xyz\")\n    energies = np.loadtxt(\"../test/data/hof_qm7.txt\", usecols=1)\n    data.set_energies(energies)\n\n    # Create model\n    model = sklearn.pipeline.make_pipeline(\n        qmlearn.preprocessing.AtomScaler(data),\n        qmlearn.representations.CoulombMatrix(),\n        qmlearn.models.NeuralNetwork(iterations=500, batch_size=50, learning_rate=0.005),\n    )\n\n    indices = np.arange(1000)\n    np.random.shuffle(indices)\n\n    model.fit(indices[:100])\n\n    # Score on the TRAINING set, since you won't get good predictions in 500 iterations\n    scores = model.score(indices[:100])\n    print(\"Negative MAE:\", scores)\n\n    print(\"*** End pipelines example with molecular Neural Network *** \\n\")\n\ndef pipelines_3():\n    \"\"\"\n    Scikit learn pipeline with an atomic neural network\n    \"\"\"\n\n    print(\"\\n *** Begin pipelines example with atomic Neural Network ***\")\n\n    data = qmlearn.Data(\"../test/qm7/*.xyz\")\n    energies = np.loadtxt(\"../test/data/hof_qm7.txt\", usecols=1)\n    data.set_energies(energies)\n\n    # Create model\n    model = sklearn.pipeline.make_pipeline(\n        qmlearn.preprocessing.AtomScaler(data),\n        qmlearn.representations.AtomCenteredSymmetryFunctions(),\n        qmlearn.models.NeuralNetwork(iterations=500, batch_size=50, learning_rate=0.005),\n    )\n\n    indices = np.arange(1000)\n    np.random.shuffle(indices)\n\n    model.fit(indices[:100])\n\n    # Score on the TRAINING set, since you won't get good predictions in 500 iterations\n    scores = model.score(indices[:100])\n    print(\"Negative MAE:\", scores)\n\n    print(\"*** End pipelines example with atomic Neural Network *** \\n\")\n\ndef cross_validation():\n    \"\"\"\n    Doing cross validation with qmlearn\n    \"\"\"\n\n    print(\"*** Begin CV examples ***\")\n\n    # Create data\n    data = qmlearn.Data(\"../test/qm7/*.xyz\")\n    energies = np.loadtxt(\"../test/data/hof_qm7.txt\", usecols=1)\n    data.set_energies(energies)\n\n    # Create model\n    model = sklearn.pipeline.make_pipeline(\n            qmlearn.preprocessing.AtomScaler(data),\n            qmlearn.representations.CoulombMatrix(),\n            qmlearn.kernels.GaussianKernel(),\n            qmlearn.models.KernelRidgeRegression(),\n            # memory='/dev/shm/' ### This will cache the previous steps to the virtual memory and might speed up gridsearch\n            )\n\n    # Create 1000 random indices\n    indices = np.random.choice(np.arange(len(energies)), size=1000, replace=False)\n\n    # 3-fold CV of a given model can easily be done\n    scores = sklearn.model_selection.cross_validate(model, indices, cv=3)\n    print(\"Cross-validated scores:\", scores['test_score'])\n\n    # Doing a grid search over hyper parameters\n    params = {'gaussiankernel__sigma': [10, 30, 100],\n              'kernelridgeregression__l2_reg': [1e-8, 1e-4],\n             }\n\n    grid = sklearn.model_selection.GridSearchCV(model, cv=3, refit=False, param_grid=params)\n    grid.fit(indices)\n    print(\"Best hyper parameters:\", grid.best_params_)\n    print(\"Best score:\", grid.best_score_)\n\n    # As an alternative the pipeline can be constructed slightly different, which allows more complex CV\n    # Create model\n    model = sklearn.pipeline.Pipeline([\n            ('preprocess', qmlearn.preprocessing.AtomScaler(data)),\n            ('representations', qmlearn.representations.CoulombMatrix()),\n            ('kernel', qmlearn.kernels.GaussianKernel()),\n            ('model', qmlearn.models.KernelRidgeRegression())\n            ],\n            # memory='/dev/shm/' ### This will cache the previous steps to the virtual memory and might speed up gridsearch\n            )\n\n    # Doing a grid search over hyper parameters\n    # including which kernel to use\n    params = {'kernel': [qmlearn.kernels.LaplacianKernel(), qmlearn.kernels.GaussianKernel()],\n              'kernel__sigma': [10, 30, 100, 1000, 3000, 1000],\n              'model__l2_reg': [1e-8, 1e-4],\n             }\n\n    grid = sklearn.model_selection.GridSearchCV(model, cv=3, refit=False, param_grid=params)\n    grid.fit(indices)\n    print(\"Best hyper parameters:\", grid.best_params_)\n    print(\"Best score:\", grid.best_score_)\n\n    print(\"*** End CV examples ***\")\n\nif __name__ == '__main__':\n    data()\n    preprocessing()\n    representations()\n    kernels()\n    models()\n    pipelines()\n    cross_validation()\n    pipelines_2()\n    pipelines_3()"
  },
  {
    "path": "examples/test_qmlearn_energy.py",
    "content": "#!/usr/bin/env python3\n\nimport sys\nimport pickle\n\nimport glob\nimport os\nimport ast\nimport numpy as np\nimport pandas as pd\nfrom qml import qmlearn\nimport sklearn.pipeline\nimport sklearn.model_selection\n\nimport qml\n\nnp.random.seed(666)\n\nTEST_DIR = \"/home/andersx/dev/qml/develop/test/\"\n\n\ndef parse_qm7_data(num=100):\n    \n    energies = np.loadtxt(TEST_DIR + \"/data/hof_qm7.txt\", usecols=1)\n\n    indexes = list(range(len(energies)))\n    np.random.shuffle(indexes)\n    indexes = indexes[:num]\n\n    energies = energies[indexes]\n\n    filenames = sorted(glob.glob(TEST_DIR + \"/qm7/*.xyz\"))# [indexes]\n    filenames = [filenames[i] for i in indexes]\n\n    data = qmlearn.Data(filenames)\n    data.set_energies(energies)\n\n    return data\n\n\ndef parse_qm9_data(num=100):\n    \n    energies = np.loadtxt(\"/project/andersx/qm9_dataset/data_characterized.txt\", usecols=13) * 627.51\n    filenames = np.loadtxt(\"/project/andersx/qm9_dataset/data_characterized.txt\", usecols=0, dtype='str')\n\n    indexes = list(range(len(energies)))\n    np.random.shuffle(indexes)\n    indexes = indexes[:num]\n\n    energies = energies[indexes]\n    filenames = [\"/project/andersx/qm9_dataset/characterized_xyz/\" + filenames[i] for i in indexes]\n\n    data = qmlearn.Data(filenames)\n    data.set_energies(energies)\n\n    return data\n\ndef csv2data(csv_filename, num=10):\n    \n    \n    df = pd.read_csv(csv_filename, delimiter=\";\")\n    # print(df_train[\"forces\"])\n\n    e = []\n    f = []\n    n = []\n    coords = []\n    q = []\n   \n\n\n    for i in indexes[:num]:\n\n        coordinates = np.array(ast.literal_eval(df[\"coordinates\"][i]))\n        nuclear_charges = np.array(ast.literal_eval(df[\"nuclear_charges\"][i]), dtype=np.int32)\n        atomtypes = df[\"atomtypes\"][i]\n\n        force = np.array(ast.literal_eval(df[\"forces\"][i])) # * -1\n        energy = float(df[\"atomization_energy\"][i])\n\n        n.append(len(nuclear_charges))\n        f.append(force)\n        e.append(energy)\n        q.append(nuclear_charges)\n        coords.append(coordinates)\n\n\n    # data = qmlearn.Data()\n    # \n    # data.set_energies(np.array(e))\n    # data.set_forces(np.array(f))\n    # data.natoms = np.array(n , dtype=np.int32)\n    # data.coordinates =np.array(coords)\n    # data.nuclear_charges = np.array(q)\n   \n    e = np.array(e)\n    f = np.array(f)\n    coords = np.array(coords)\n    n = np.array(n)\n    q = np.array(q)\n    \n    print(e.shape)\n    print(f.shape)\n    print(coords.shape)\n    print(n.shape)\n    print(q.shape)\n\n    data = qmlearn.Data()\n\n    data.set_energies(e)\n    data.set_forces(f)\n    data.natoms = n\n    data.coordinates = coords\n    data.nuclear_charges = q\n\n    # rescaled_energies = qmlearn.preprocessing.AtomScaler().fit_transform(data.nuclear_charges, e)\n    # data.set_energies(rescaled_energies)\n\n    return data\n\n\ndef npz2data(npy_filename, num=10):\n   \n    print(\"PARSING NPY FILE:\", npy_filename) \n    \n    df = np.load(npy_filename)\n    # print(df_train[\"forces\"])\n\n    print([k for k in df.keys()])\n    \n   \n\n    indexes = list(range(len(df[\"E\"])))\n    np.random.shuffle(indexes)\n    indexes = indexes[:num]\n    \n    # print(indexes)\n    print(df[\"z\"])\n  \n    nuclear_charges = df[\"z\"]\n    mol_size = len(nuclear_charges)\n\n    e = df[\"E\"][indexes].flatten()\n    f = df[\"F\"][indexes]\n    coords = df[\"R\"][indexes]\n    n = np.array([mol_size for _ in e], dtype=np.int32)\n    q = np.array([nuclear_charges for _ in e])\n\n    # print(e.shape)\n    # print(f.shape)\n    # print(coords.shape)\n    # print(n.shape)\n    # print(q.shape)\n\n    data = qmlearn.Data()\n\n    data.set_energies(e)\n    data.set_forces(f)\n    data.natoms = n\n    data.coordinates = coords\n    data.nuclear_charges = q\n\n    # data.set_energies(rescaled_energies)\n\n    rescaled_energies = qmlearn.preprocessing.AtomScaler().fit_transform(data.nuclear_charges, e)\n    data.set_energies(rescaled_energies)\n\n    return data\n\ndef pipeline():\n\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n    \n    DATA_SIZE = 1600\n\n    # data = csv2data(test_dir+\"/data/force_train.csv\", num=DATA_SIZE)\n    # data = npz2data(\"/project/andersx/sgdml_npy/toluene_dft.npz\", num=DATA_SIZE)\n    # data = npz2data(\"/project/andersx/sgdml_npy/naphthalene_dft.npz\", num=DATA_SIZE)\n\n    npy_names = [\n            \"aspirin_dft.npz\",       #  0\n            \"azobenzene_dft.npz\",    #  1\n            \"benzene_dft.npz\",       #  2\n            \"benzene_old_dft.npz\",   #  3\n            \"ethanol_dft.npz\",       #  4\n            \"malonaldehyde_dft.npz\", #  5\n            \"naphthalene_dft.npz\",   #  6\n            \"paracetamol_dft.npz\",   #  7\n            \"salicylic_dft.npz\",     #  8\n            \"toluene_dft.npz\",       #  9\n            \"uracil_dft.npz\",        # 10\n        ]\n\n    # data = npz2data(\"/project/andersx/sgdml_npy/\" + npy_names[0], num=DATA_SIZE)\n\n\n\n    # data = parse_qm7_data(num=DATA_SIZE)\n    data = parse_qm9_data(num=DATA_SIZE)\n\n\n\n    indices = np.arange(len(data.energies))\n    np.random.shuffle(indices)\n\n    # indices = indices[:1600]\n\n    # model.fit(indices[:n])\n    # scores = model.score(indices[-n:])\n    # print(\"Negative MAE:\", scores)\n\n    model = sklearn.pipeline.Pipeline([\n            # ('preprocess', qmlearn.preprocessing.AtomScaler(data)),\n            # ('representations', qmlearn.representations.FCHL_ACSF()),\n            ('representations', qmlearn.representations.FCHL_ACSF(data)),\n            # ('kernel', qmlearn.kernels.OQMLForceKernel()),\n            # ('model', qmlearn.models.OQMLRegression())\n            # ('kernel', qmlearn.kernels.GPRForceKernel()),\n            # ('model', qmlearn.models.GPRRegression())\n            ('kernel', qmlearn.kernels.GPREnergyKernel()),\n            ('model', qmlearn.models.KernelRidgeRegression(scoring=\"neg_mae\"))\n            ],\n            # memory='/dev/shm/' ### This will cache the previous steps to the virtual memory and might speed up gridsearch\n            )\n\n    # pickle.dump(model, open('pipeline_qm9.pickle', 'wb'))\n\n    # exit()\n\n    # Doing a grid search over hyper parameters\n    # including which kernel to use\n    params = {\n              # 'kernel__sigma': [2.0, 4.0, 8.0],\n              # 'model__l2_reg': [1e-14, 1e-12, 1e-10, 1e-9, 1e-8],\n              # 'model__l2_reg': [1e-9, 1e-8, 1e-7],\n              'kernel__sigma': [4.0],\n              'model__l2_reg': [1e-14],\n             }\n\n    # from skopt import BayesSearchCV\n    grid = sklearn.model_selection.GridSearchCV(model, cv=4, refit=False, param_grid=params, verbose=10000)\n    grid.fit(indices)\n\n    means = grid.cv_results_['mean_test_score']\n    stds  = grid.cv_results_['std_test_score']\n\n    for mean, std, params in zip(means, stds, grid.cv_results_['params']):\n        print(\"%0.3f (+/-%0.03f) for %r\" % (mean, std * 2, params))\n\n    \n    print(\"Best hyper parameters:\", grid.best_params_)\n    print(\"Best score:\", grid.best_score_)\n\n    print(\"*** End CV examples ***\")\n\n\nif __name__ == \"__main__\":\n\n    pipeline()\n\n    \n"
  },
  {
    "path": "examples/test_qmlearn_force.py",
    "content": "#!/usr/bin/env python3\n\nimport sys\n\nimport pickle\n\nimport glob\nimport os\nimport ast\nimport numpy as np\nimport pandas as pd\nfrom qml import qmlearn\nimport sklearn.pipeline\nimport sklearn.model_selection\n\nimport qml\n\nnp.random.seed(666)\n\nTEST_DIR = \"/home/andersx/dev/qml/develop/test/\"\n\n\ndef parse_qm7_data(num=100):\n    \n    energies = np.loadtxt(TEST_DIR + \"/data/hof_qm7.txt\", usecols=1)\n\n    indexes = list(range(len(energies)))\n    np.random.shuffle(indexes)\n    indexes = indexes[:num]\n\n    energies = energies[indexes]\n\n    filenames = sorted(glob.glob(TEST_DIR + \"/qm7/*.xyz\"))# [indexes]\n    filenames = [filenames[i] for i in indexes]\n\n    data = qmlearn.Data(filenames)\n    data.set_energies(energies)\n\n    return data\n\n\ndef parse_qm9_data(num=100):\n    \n    energies = np.loadtxt(\"/project/andersx/qm9_dataset/data_characterized.txt\", usecols=13) * 627.51\n    filenames = np.loadtxt(\"/project/andersx/qm9_dataset/data_characterized.txt\", usecols=0, dtype='str')\n\n    indexes = list(range(len(energies)))\n    np.random.shuffle(indexes)\n    indexes = indexes[:num]\n\n    energies = energies[indexes]\n    filenames = [\"/project/andersx/qm9_dataset/characterized_xyz/\" + filenames[i] for i in indexes]\n\n    data = qmlearn.Data(filenames)\n    data.set_energies(energies)\n\n    return data\n\ndef csv2data(csv_filename, num=10):\n    \n    \n    df = pd.read_csv(csv_filename, delimiter=\";\")\n    # print(df_train[\"forces\"])\n\n    e = []\n    f = []\n    n = []\n    coords = []\n    q = []\n   \n\n\n    for i in indexes[:num]:\n\n        coordinates = np.array(ast.literal_eval(df[\"coordinates\"][i]))\n        nuclear_charges = np.array(ast.literal_eval(df[\"nuclear_charges\"][i]), dtype=np.int32)\n        atomtypes = df[\"atomtypes\"][i]\n\n        force = np.array(ast.literal_eval(df[\"forces\"][i])) # * -1\n        energy = float(df[\"atomization_energy\"][i])\n\n        n.append(len(nuclear_charges))\n        f.append(force)\n        e.append(energy)\n        q.append(nuclear_charges)\n        coords.append(coordinates)\n\n\n    # data = qmlearn.Data()\n    # \n    # data.set_energies(np.array(e))\n    # data.set_forces(np.array(f))\n    # data.natoms = np.array(n , dtype=np.int32)\n    # data.coordinates =np.array(coords)\n    # data.nuclear_charges = np.array(q)\n   \n    e = np.array(e)\n    f = np.array(f)\n    coords = np.array(coords)\n    n = np.array(n)\n    q = np.array(q)\n    \n    print(e.shape)\n    print(f.shape)\n    print(coords.shape)\n    print(n.shape)\n    print(q.shape)\n\n    data = qmlearn.Data()\n\n    data.set_energies(e)\n    data.set_forces(f)\n    data.natoms = n\n    data.coordinates = coords\n    data.nuclear_charges = q\n\n    # rescaled_energies = qmlearn.preprocessing.AtomScaler().fit_transform(data.nuclear_charges, e)\n    # data.set_energies(rescaled_energies)\n\n    return data\n\n\ndef npz2data(npy_filename, num=10):\n   \n    print(\"PARSING NPY FILE:\", npy_filename) \n    \n    df = np.load(npy_filename)\n    # print(df_train[\"forces\"])\n\n    print([k for k in df.keys()])\n    \n   \n\n    indexes = list(range(len(df[\"E\"])))\n    np.random.shuffle(indexes)\n    indexes = indexes[:num]\n    \n    # print(indexes)\n    print(df[\"z\"])\n  \n    nuclear_charges = df[\"z\"]\n    mol_size = len(nuclear_charges)\n\n    e = df[\"E\"][indexes].flatten()\n    f = df[\"F\"][indexes]\n    coords = df[\"R\"][indexes]\n    n = np.array([mol_size for _ in e], dtype=np.int32)\n    q = np.array([nuclear_charges for _ in e])\n\n    # print(e.shape)\n    # print(f.shape)\n    # print(coords.shape)\n    # print(n.shape)\n    # print(q.shape)\n\n    data = qmlearn.Data()\n\n    data.set_energies(e)\n    data.set_forces(f)\n    data.natoms = n\n    data.coordinates = coords\n    data.nuclear_charges = q\n\n    # data.set_energies(rescaled_energies)\n\n    # rescaled_energies = qmlearn.preprocessing.AtomScaler().fit_transform(data.nuclear_charges, e)\n    # data.set_energies(rescaled_energies)\n\n    return data\n\ndef pipeline():\n\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n    \n    DATA_SIZE = 200\n\n    # data = csv2data(test_dir+\"/data/force_train.csv\", num=DATA_SIZE)\n    # data = npz2data(\"/project/andersx/sgdml_npy/toluene_dft.npz\", num=DATA_SIZE)\n    # data = npz2data(\"/project/andersx/sgdml_npy/naphthalene_dft.npz\", num=DATA_SIZE)\n\n    npy_names = [\n            \"aspirin_dft.npz\",       #  0\n            \"azobenzene_dft.npz\",    #  1\n            \"benzene_dft.npz\",       #  2\n            \"benzene_old_dft.npz\",   #  3\n            \"ethanol_dft.npz\",       #  4\n            \"malonaldehyde_dft.npz\", #  5\n            \"naphthalene_dft.npz\",   #  6\n            \"paracetamol_dft.npz\",   #  7\n            \"salicylic_dft.npz\",     #  8\n            \"toluene_dft.npz\",       #  9\n            \"uracil_dft.npz\",        # 10\n        ]\n\n    data = npz2data(\"/project/andersx/sgdml_npy/\" + npy_names[4], num=DATA_SIZE)\n\n\n\n    # data = parse_qm7_data(num=DATA_SIZE)\n    # data = parse_qm9_data(num=DATA_SIZE)\n\n\n\n    indices = np.arange(len(data.energies))\n    np.random.shuffle(indices)\n\n    # indices = indices[:1600]\n\n    # model.fit(indices[:n])\n    # scores = model.score(indices[-n:])\n    # print(\"Negative MAE:\", scores)\n\n    model = sklearn.pipeline.Pipeline([\n            ('preprocess', qmlearn.preprocessing.AtomScaler(data)),\n            ('representations', qmlearn.representations.FCHL_ACSF_Force()),\n            # ('representations', qmlearn.representations.FCHL_ACSF(data)),\n            # ('kernel', qmlearn.kernels.OQMLForceKernel()),\n            #('model', qmlearn.models.OQMLRegression())\n            ('kernel', qmlearn.kernels.GPRForceKernel()),\n            ('model', qmlearn.models.GPRRegression())\n            # ('kernel', qmlearn.kernels.GPREnergyKernel()),\n            # ('model', qmlearn.models.KernelRidgeRegression(scoring=\"neg_mae\"))\n            ],\n            # memory='/dev/shm/' ### This will cache the previous steps to the virtual memory and might speed up gridsearch\n            )\n\n    # pickle.dump(model, open('pipeline_qm9.pickle', 'wb'))\n\n    # exit()\n\n    # Doing a grid search over hyper parameters\n    # including which kernel to use\n    params = {\n              # 'kernel__sigma': [2.0, 4.0, 8.0],\n              # 'model__l2_reg': [1e-14, 1e-12, 1e-10, 1e-9, 1e-8],\n              'model__l2_reg': [1e-9, 1e-8, 1e-7],\n              'kernel__sigma': [4.0],\n              # 'model__l2_reg': [1e-14],\n             }\n\n    # from skopt import BayesSearchCV\n    grid = sklearn.model_selection.GridSearchCV(model, cv=2, refit=False, param_grid=params, verbose=10000)\n    grid.fit(indices)\n\n    means = grid.cv_results_['mean_test_score']\n    stds  = grid.cv_results_['std_test_score']\n\n    for mean, std, params in zip(means, stds, grid.cv_results_['params']):\n        print(\"%0.3f (+/-%0.03f) for %r\" % (mean, std * 2, params))\n\n    \n    print(\"Best hyper parameters:\", grid.best_params_)\n    print(\"Best score:\", grid.best_score_)\n\n    print(\"*** End CV examples ***\")\n\n\nif __name__ == \"__main__\":\n\n    pipeline()\n\n    \n"
  },
  {
    "path": "mkldiscover.py",
    "content": "#!/usr/bin/env python\n# MIT License\n#\n# Copyright (c) 2017 Anders Steen Christensen\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\nfrom __future__ import print_function\n\nimport os\n\ndef mkl_exists(verbose=False):\n\n    # Get environment variables\n    __MKLROOT__ = os.environ.get('MKLROOT')\n    __LD_LIBRARY_PATH__ = os.environ.get('LD_LIBRARY_PATH')\n\n    # Check if $MKLROOT is set\n\n    if __MKLROOT__ is None:\n\n        if verbose: \n            print(\"MKL-discover: MKLROOT was not set\")\n\n        return False\n\n    else:\n\n        if verbose: \n            print(\"MKL-discover: MKLROOT was set to\")\n            print(__MKLROOT__)\n\n    # Check if path exists\n    mklroot_exists = os.path.isdir(__MKLROOT__)\n    \n    if not mklroot_exists:\n        if verbose: \n            print(\"MKL-discover: MKLROOT path does not exist\")\n\n        return False\n\n    found_libmkl_rt = False\n\n    # Check if libmkl_rt.so exists below $MKLROOT\n    for dirpath, dirnames, filenames in os.walk(__MKLROOT__, followlinks=True):\n\n        if \"libmkl_rt.so\" in filenames:\n\n            if verbose:\n                print(\"MKL-discover: Found libmkl_rt.so at \", dirpath)\n\n            # Check that the dirpath where libmkl_rt.so is in $LD_LIBRARY_PATH\n            if dirpath in __LD_LIBRARY_PATH__:\n\n                if verbose:\n                    print(\"MKL-discover: Found %s in $LD_LIBRARY_PATH\" % dirpath)\n                    print(\"MKL-discover: Concluding that MKL can be used.\")\n                found_libmkl_rt = True\n\n\n    return found_libmkl_rt\n\nif __name__ == \"__main__\":\n\n    mkl_present = mkl_exists(verbose=False)\n\n    if mkl_present:\n        print(\"MKL found\")\n    else:\n        print(\"MKL could NOT be found\")\n"
  },
  {
    "path": "qml/__init__.py",
    "content": "# MIT License\n#\n# Copyright (c) 2016 Anders Steen Christensen\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\n\n\"\"\"\nQML main module\n===============\n\nProvides\n  1. representations\n  2. kernels\n  3. math\n\"\"\"\nfrom __future__ import absolute_import\n\nfrom . import models\nfrom . import aglaia\nfrom . import math\nfrom . import kernels\nfrom . import arad\nfrom . import fchl\nfrom . import representations\nfrom . import qmlearn\nfrom . import utils\nfrom .utils.compound import Compound\n\n__author__ = \"Anders S. Christensen\"\n__copyright__ = \"Copyright 2016\"\n__credits__ = [\"Anders S. Christensen (2016) https://github.com/qmlcode/qml\"]\n__license__ = \"MIT\"\n__version__ = \"0.2.1\"\n__maintainer__ = \"Anders S. Christensen\"\n__email__ = \"andersbiceps@gmail.com\"\n__status__ = \"Beta\"\n\n"
  },
  {
    "path": "qml/aglaia/__init__.py",
    "content": "# MIT License\n#\n# Copyright (c) 2017 Silvia Amabilino, Lars Andersen Bratholm\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\n\n\"\"\"\nAglaia main module\n===============\n\nProvides\n    1. NN class\n    2. wrappers\n\"\"\"\n"
  },
  {
    "path": "qml/aglaia/aglaia.py",
    "content": "# MIT License\n#\n# Copyright (c) 2018 Silvia Amabilino, Lars Andersen Bratholm\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\n\"\"\"\nModule containing the general neural network class and the child classes for the molecular and atomic neural networks.\n\"\"\"\n\nfrom __future__ import print_function\nimport os\nimport numpy as np\nimport tensorflow as tf\nfrom sklearn.metrics import r2_score, mean_squared_error, mean_absolute_error\nfrom sklearn.base import BaseEstimator\nfrom .symm_funct import generate_acsf_tf\nfrom ..utils.utils import InputError, ceil, is_positive_or_zero, is_positive_integer, is_positive, \\\n        is_bool, is_positive_integer_or_zero, is_string, is_positive_integer_array, is_array_like, \\\n        check_global_representation, check_y, check_sizes, check_dy, check_classes, is_numeric_array, is_non_zero_integer, \\\n    is_positive_integer_or_zero_array, check_local_representation\n\nfrom qml.aglaia.tf_utils import TensorBoardLogger\nfrom qml.representations import generate_acsf\nfrom qml.aglaia.graceful_killer import _GracefulKiller\n\nfrom qml import Compound\nfrom qml import representations as qml_rep\n\nimport tensorflow\n\nclass _NN(BaseEstimator):\n\n    \"\"\"\n    Parent class for training multi-layered neural networks on molecular or atomic properties via Tensorflow\n    \"\"\"\n\n    def __init__(self, hidden_layer_sizes, l1_reg, l2_reg, batch_size, learning_rate,\n                 iterations, tensorboard, store_frequency, tf_dtype, scoring_function,\n                 activation_function, optimiser, beta1, beta2, epsilon,\n                 rho, initial_accumulator_value, initial_gradient_squared_accumulator_value,\n                 l1_regularization_strength,l2_regularization_strength, tensorboard_subdir):\n\n        \"\"\"\n        :param hidden_layer_sizes: Number of hidden layers. The n'th element represents the number of neurons in the n'th\n            hidden layer.\n        :type hidden_layer_size: Tuple of integers\n        :param l1_reg: L1-regularisation parameter for the neural network weights\n        :type l1_reg: float\n        :param l2_reg: L2-regularisation parameter for the neural network weights\n        :type l2_reg: float\n        :param batch_size: Size of minibatches for the ADAM optimizer. If set to 'auto' ``batch_size = min(200,n_samples)``\n        :type batch_size: integer\n        :param learning_rate: The learning rate in the numerical minimisation.\n        :type learning_rate: float\n        :param iterations: Total number of iterations that will be carried out during the training process.\n        :type iterations: integer\n        :param tf_dtype: Accuracy to use for floating point operations in tensorflow. 64 and 'float64' is recognised as tf.float64\n            and similar for tf.float32 and tf.float16.\n        :type tf_dtype: Tensorflow datatype\n        :param scoring_function: Scoring function to use. Available choices are 'mae', 'rmse', 'r2'.\n        :type scoring_function: string\n        :param activation_function: Activation function to use in the neural network. Currently 'sigmoid', 'tanh', 'elu', 'softplus',\n            'softsign', 'relu', 'relu6', 'crelu' and 'relu_x' is supported.\n        :type activation_function: Tensorflow datatype\n        :param beta1: parameter for AdamOptimizer\n        :type beta1: float\n        :param beta2: parameter for AdamOptimizer\n        :type beta2: float\n        :param epsilon: parameter for AdadeltaOptimizer\n        :type epsilon: float\n        :param rho: parameter for AdadeltaOptimizer\n        :type rho: float\n        :param initial_accumulator_value: parameter for AdagradOptimizer\n        :type initial_accumulator_value: float\n        :param initial_gradient_squared_accumulator_value: parameter for AdagradDAOptimizer\n        :type initial_gradient_squared_accumulator_value: float\n        :param l1_regularization_strength: parameter for AdagradDAOptimizer\n        :type l1_regularization_strength: float\n        :param l2_regularization_strength: parameter for AdagradDAOptimizer\n        :type l2_regularization_strength: float\n        :param tensorboard: Store summaries to tensorboard or not\n        :type tensorboard: boolean\n        :param store_frequency: How often to store summaries to tensorboard.\n        :type store_frequency: integer\n        :param tensorboard_subdir: Directory to store tensorboard data\n        :type tensorboard_subdir: string\n        \"\"\"\n\n        super(_NN,self).__init__()\n\n        # Initialising the parameters\n        self._set_hidden_layers_sizes(hidden_layer_sizes)\n        self._set_l1_reg(l1_reg)\n        self._set_l2_reg(l2_reg)\n        self._set_batch_size(batch_size)\n        self._set_learning_rate(learning_rate)\n        self._set_iterations(iterations)\n        self._set_tf_dtype(tf_dtype)\n        self._set_scoring_function(scoring_function)\n        self._set_tensorboard(tensorboard, store_frequency, tensorboard_subdir)\n        self._set_activation_function(activation_function)\n\n        # Placeholder variables\n        self.n_features = None\n        self.n_samples = None\n        self.training_cost = []\n        self.session = None\n\n        # Setting the optimiser\n        self._set_optimiser_param(beta1, beta2, epsilon, rho, initial_accumulator_value,\n                                  initial_gradient_squared_accumulator_value, l1_regularization_strength,\n                                  l2_regularization_strength)\n\n        self.optimiser = self._set_optimiser_type(optimiser)\n\n        # Placholder variables for data\n        self.compounds = None\n        self.representation = None\n        self.properties = None\n        self.gradients = None\n        self.classes = None\n\n        # To enable restart model\n        self.loaded_model = False\n\n    def _set_activation_function(self, activation_function):\n        \"\"\"\n        This function sets which activation function will be used in the model.\n\n        :param activation_function: name of the activation function to use\n        :type activation_function: string or tf class\n        :return: None\n        \"\"\"\n        if activation_function in ['sigmoid', tf.nn.sigmoid]:\n            self.activation_function = tf.nn.sigmoid\n        elif activation_function in ['tanh', tf.nn.tanh]:\n            self.activation_function = tf.nn.tanh\n        elif activation_function in ['elu', tf.nn.elu]:\n            self.activation_function = tf.nn.elu\n        elif activation_function in ['softplus', tf.nn.softplus]:\n            self.activation_function = tf.nn.softplus\n        elif activation_function in ['softsign', tf.nn.softsign]:\n            self.activation_function = tf.nn.softsign\n        elif activation_function in ['relu', tf.nn.relu]:\n            self.activation_function = tf.nn.relu\n        elif activation_function in ['relu6', tf.nn.relu6]:\n            self.activation_function = tf.nn.relu6\n        elif activation_function in ['crelu', tf.nn.crelu]:\n            self.activation_function = tf.nn.crelu\n        elif activation_function in ['relu_x', tf.nn.relu_x]:\n            self.activation_function = tf.nn.relu_x\n        else:\n            raise InputError(\"Unknown activation function. Got %s\" % str(activation_function))\n\n    def _set_l1_reg(self, l1_reg):\n        \"\"\"\n        This function sets the value of the l1 regularisation that will be used on the weights in the model.\n\n        :param l1_reg: l1 regularisation on the weights\n        :type l1_reg: float\n        :return: None\n        \"\"\"\n        if not is_positive_or_zero(l1_reg):\n            raise InputError(\"Expected positive float value for variable 'l1_reg'. Got %s\" % str(l1_reg))\n        self.l1_reg = l1_reg\n\n    def _set_l2_reg(self, l2_reg):\n        \"\"\"\n         This function sets the value of the l2 regularisation that will be used on the weights in the model.\n\n         :param l2_reg: l2 regularisation on the weights\n         :type l2_reg: float\n         :return: None\n         \"\"\"\n        if not is_positive_or_zero(l2_reg):\n            raise InputError(\"Expected positive float value for variable 'l2_reg'. Got %s\" % str(l2_reg))\n        self.l2_reg = l2_reg\n\n    def _set_batch_size(self, batch_size):\n        \"\"\"\n        This function sets the value of the batch size. The value of the batch size will be checked again once the data\n        set is available, to make sure that it is sensible. This will be done by the function _get_batch_size.\n\n        :param batch_size: size of the batch size.\n        :type batch_size: float\n        :return: None\n        \"\"\"\n        if batch_size != \"auto\":\n            if not is_positive_integer(batch_size):\n                raise InputError(\"Expected 'batch_size' to be a positive integer. Got %s\" % str(batch_size))\n            elif batch_size == 1:\n                raise InputError(\"batch_size must be larger than 1. Got %s\" % str(batch_size))\n            self.batch_size = int(batch_size)\n        else:\n            self.batch_size = batch_size\n\n    def _set_learning_rate(self, learning_rate):\n        \"\"\"\n        This function sets the value of the learning that will be used by the optimiser.\n\n        :param learning_rate: step size in the optimisation algorithms\n        :type l1_reg: float\n        :return: None\n        \"\"\"\n        if not is_positive(learning_rate):\n            raise InputError(\"Expected positive float value for variable learning_rate. Got %s\" % str(learning_rate))\n        self.learning_rate = float(learning_rate)\n\n    def _set_iterations(self, iterations):\n        \"\"\"\n        This function sets the number of iterations that will be carried out by the optimiser.\n\n        :param iterations: number of iterations\n        :type l1_reg: int\n        :return: None\n        \"\"\"\n        if not is_positive_integer(iterations):\n            raise InputError(\"Expected positive integer value for variable iterations. Got %s\" % str(iterations))\n        self.iterations = int(iterations)\n\n    # TODO check that the estimators actually use this\n    def _set_tf_dtype(self, tf_dtype):\n        \"\"\"\n        This sets what data type will be used in the model.\n\n        :param tf_dtype: data type\n        :type tf_dtype: string or tensorflow class or int\n        :return: None\n        \"\"\"\n        # 2 == tf.float64 and 1 == tf.float32 for some reason\n        # np.float64 recognised as tf.float64 as well\n        if tf_dtype in ['64', 64, 'float64', tf.float64]:\n            self.tf_dtype = tf.float64\n        elif tf_dtype in ['32', 32, 'float32', tf.float32]:\n            self.tf_dtype = tf.float32\n        elif tf_dtype in ['16', 16, 'float16', tf.float16]:\n            self.tf_dtype = tf.float16\n        else:\n            raise InputError(\"Unknown tensorflow data type. Got %s\" % str(tf_dtype))\n\n    def _set_optimiser_param(self, beta1, beta2, epsilon, rho, initial_accumulator_value, initial_gradient_squared_accumulator_value,\n                             l1_regularization_strength, l2_regularization_strength):\n        \"\"\"\n        This function sets all the parameters that are required by all the optimiser functions. In the end, only the parameters\n        for the optimiser chosen will be used.\n\n        :param beta1: parameter for AdamOptimizer\n        :type beta1: float\n        :param beta2: parameter for AdamOptimizer\n        :type beta2: float\n        :param epsilon: parameter for AdadeltaOptimizer\n        :type epsilon: float\n        :param rho: parameter for AdadeltaOptimizer\n        :type rho: float\n        :param initial_accumulator_value: parameter for AdagradOptimizer\n        :type initial_accumulator_value: float\n        :param initial_gradient_squared_accumulator_value: parameter for AdagradDAOptimizer\n        :type initial_gradient_squared_accumulator_value: float\n        :param l1_regularization_strength: parameter for AdagradDAOptimizer\n        :type l1_regularization_strength: float\n        :param l2_regularization_strength: parameter for AdagradDAOptimizer\n        :type l2_regularization_strength: float\n        :return: None\n        \"\"\"\n        if not is_positive(beta1) and not is_positive(beta2):\n            raise InputError(\"Expected positive float values for variable beta1 and beta2. Got %s and %s.\" % (str(beta1),str(beta2)))\n        self.beta1 = float(beta1)\n        self.beta2 = float(beta2)\n\n        if not is_positive(epsilon):\n            raise InputError(\"Expected positive float value for variable epsilon. Got %s\" % str(epsilon))\n        self.epsilon = float(epsilon)\n\n        if not is_positive(rho):\n            raise InputError(\"Expected positive float value for variable rho. Got %s\" % str(rho))\n        self.rho = float(rho)\n\n        if not is_positive(initial_accumulator_value) and not is_positive(initial_gradient_squared_accumulator_value):\n            raise InputError(\"Expected positive float value for accumulator values. Got %s and %s\" %\n                             (str(initial_accumulator_value), str(initial_gradient_squared_accumulator_value)))\n        self.initial_accumulator_value = float(initial_accumulator_value)\n        self.initial_gradient_squared_accumulator_value = float(initial_gradient_squared_accumulator_value)\n\n        if not is_positive_or_zero(l1_regularization_strength) and not is_positive_or_zero(l2_regularization_strength):\n            raise InputError(\"Expected positive or zero float value for regularisation variables. Got %s and %s\" %\n                             (str(l1_regularization_strength), str(l2_regularization_strength)))\n        self.l1_regularization_strength = float(l1_regularization_strength)\n        self.l2_regularization_strength = float(l2_regularization_strength)\n\n    def _set_optimiser_type(self, optimiser):\n        \"\"\"\n        This function sets which numerical optimisation algorithm will be used for training.\n\n        :param optimiser: Optimiser\n        :type optimiser: string or tf class\n        :return: tf optimiser to use\n        :rtype: tf class\n        \"\"\"\n        self.AdagradDA = False\n        if optimiser in ['AdamOptimizer', tf.train.AdamOptimizer]:\n            optimiser_type = tf.train.AdamOptimizer\n        elif optimiser in ['AdadeltaOptimizer', tf.train.AdadeltaOptimizer]:\n            optimiser_type = tf.train.AdadeltaOptimizer\n        elif optimiser in ['AdagradOptimizer', tf.train.AdagradOptimizer]:\n            optimiser_type = tf.train.AdagradOptimizer\n        elif optimiser in ['AdagradDAOptimizer', tf.train.AdagradDAOptimizer]:\n            optimiser_type = tf.train.AdagradDAOptimizer\n            self.AdagradDA = True\n        elif optimiser in ['GradientDescentOptimizer', tf.train.GradientDescentOptimizer]:\n            optimiser_type = tf.train.GradientDescentOptimizer\n        else:\n            raise InputError(\"Unknown optimiser. Got %s\" % str(optimiser))\n\n        return optimiser_type\n\n    def _set_optimiser(self):\n        \"\"\"\n        This function instantiates an object from the optimiser class that has been selected by the user. It also sets\n        the parameters for the optimiser.\n\n        :return: Optimiser with set parameters\n        :rtype: object of tf optimiser class\n        \"\"\"\n        self.AdagradDA = False\n        if self.optimiser in ['AdamOptimizer', tf.train.AdamOptimizer]:\n            optimiser_obj = tf.train.AdamOptimizer(learning_rate=self.learning_rate, beta1=self.beta1, beta2=self.beta2,\n                                                    epsilon=self.epsilon)\n        elif self.optimiser in ['AdadeltaOptimizer', tf.train.AdadeltaOptimizer]:\n             optimiser_obj = tf.train.AdadeltaOptimizer(learning_rate=self.learning_rate, rho=self.rho, epsilon=self.epsilon)\n        elif self.optimiser in ['AdagradOptimizer', tf.train.AdagradOptimizer]:\n             optimiser_obj = tf.train.AdagradOptimizer(learning_rate=self.learning_rate,\n                                                       initial_accumulator_value=self.initial_accumulator_value)\n        elif self.optimiser in ['AdagradDAOptimizer', tf.train.AdagradDAOptimizer]:\n            self.global_step = tf.placeholder(dtype=tf.int64)\n            optimiser_obj = tf.train.AdagradDAOptimizer(learning_rate=self.learning_rate, global_step=self.global_step,\n                                                         initial_gradient_squared_accumulator_value=self.initial_gradient_squared_accumulator_value,\n                                                         l1_regularization_strength=self.l1_regularization_strength,\n                                                         l2_regularization_strength=self.l2_regularization_strength)\n            self.AdagradDA = True\n        elif self.optimiser in ['GradientDescentOptimizer', tf.train.GradientDescentOptimizer]:\n            optimiser_obj = tf.train.GradientDescentOptimizer(learning_rate=self.learning_rate)\n        else:\n            raise InputError(\"Unknown optimiser class. Got %s\" % str(self.optimiser))\n\n        return optimiser_obj\n\n    def _set_scoring_function(self, scoring_function):\n        \"\"\"\n        This function sets which scoring metrics to use when scoring the results.\n\n        :param scoring_function: name of the scoring function to use\n        :type scoring_function: string\n        :return: None\n        \"\"\"\n        if not is_string(scoring_function):\n            raise InputError(\"Expected a string for variable 'scoring_function'. Got %s\" % str(scoring_function))\n        if scoring_function.lower() not in ['mae', 'rmse', 'r2']:\n            raise InputError(\"Available scoring functions are 'mae', 'rmse', 'r2'. Got %s\" % str(scoring_function))\n\n        self.scoring_function = scoring_function\n\n    def _set_hidden_layers_sizes(self, hidden_layer_sizes):\n        \"\"\"\n        This function sets the number of hidden layers and the number of neurons in each hidden layer. The length of the\n        tuple tells the number of hidden layers (n_hidden_layers) while each element of the tuple specifies the number\n        of hidden neurons in that layer.\n\n        :param hidden_layer_sizes: number of hidden layers and hidden neurons.\n        :type hidden_layer_sizes: tuple of length n_hidden_layer\n        :return: None\n        \"\"\"\n        try:\n            iterator = iter(hidden_layer_sizes)\n        except TypeError:\n            raise InputError(\"'hidden_layer_sizes' must be a tuple of positive integers. Got a non-iterable object.\")\n\n        if None in hidden_layer_sizes:\n            raise InputError(\"'hidden_layer_sizes' must be a tuple of positive integers. Got None elements\")\n        if not is_positive_integer_array(hidden_layer_sizes):\n            raise InputError(\"'hidden_layer_sizes' must be a tuple of positive integers\")\n\n        self.hidden_layer_sizes = np.asarray(hidden_layer_sizes, dtype = int)\n\n    def _set_tensorboard(self, tensorboard, store_frequency, tensorboard_subdir):\n        \"\"\"\n        This function prepares all the things needed to use tensorboard when training the estimator.\n\n        :param tensorboard: whether to use tensorboard or not\n        :type tensorboard: boolean\n        :param store_frequency: Every how many steps to save data to tensorboard\n        :type store_frequency: int\n        :param tensorboard_subdir: directory where to save the tensorboard data\n        :type tensorboard_subdir: string\n        :return: None\n        \"\"\"\n\n        if not is_bool(tensorboard):\n            raise InputError(\"Expected boolean value for variable tensorboard. Got %s\" % str(tensorboard))\n        self.tensorboard = bool(tensorboard)\n\n        if not self.tensorboard:\n            return\n\n        if not is_string(tensorboard_subdir):\n            raise InputError('Expected string value for variable tensorboard_subdir. Got %s' % str(tensorboard_subdir))\n\n        # TensorBoardLogger will handle all tensorboard related things\n        self.tensorboard_logger_training = TensorBoardLogger(tensorboard_subdir + '/training')\n        self.tensorboard_subdir_training = tensorboard_subdir + '/training'\n\n        self.tensorboard_logger_representation = TensorBoardLogger(tensorboard_subdir + '/representation')\n        self.tensorboard_subdir_representation = tensorboard_subdir + '/representation'\n\n        if not is_positive_integer(store_frequency):\n            raise InputError(\"Expected positive integer value for variable store_frequency. Got %s\" % str(store_frequency))\n\n        if store_frequency > self.iterations:\n            print(\"Only storing final iteration for tensorboard\")\n            self.tensorboard_logger_training.set_store_frequency(self.iterations)\n        else:\n            self.tensorboard_logger_training.set_store_frequency(store_frequency)\n\n    def _init_weight(self, n1, n2, name):\n        \"\"\"\n        This function generates a the matrix of weights to go from layer l to the next layer l+1. It initialises the\n        weights from a truncated normal distribution where the standard deviation is 1/sqrt(n2) and the mean is zero.\n\n        :param n1: size of the layer l+1\n        :type n1: int\n        :param n2: size of the layer l\n        :type n2: int\n        :param name: name to give to the tensor of weights to make tensorboard clear\n        :type name: string\n\n        :return: weights to go from layer l to layer l+1\n        :rtype: tf tensor of shape (n1, n2)\n        \"\"\"\n\n        w = tf.Variable(tf.truncated_normal([n1,n2], stddev = 1.0 / np.sqrt(n2), dtype = self.tf_dtype),\n                dtype = self.tf_dtype, name = name)\n\n        return w\n\n    def _init_bias(self, n, name):\n        \"\"\"\n        This function initialises the biases to go from layer l to layer l+1.\n\n        :param n: size of the layer l+1\n        :type n: int\n        :param name: name to give to the tensor of biases to make tensorboard clear\n        :type name: string\n        :return: biases\n        :rtype: tf tensor of shape (n, 1)\n        \"\"\"\n\n        b = tf.Variable(tf.zeros([n], dtype = self.tf_dtype), name=name, dtype = self.tf_dtype)\n\n        return b\n\n    def _generate_weights(self, n_out):\n        \"\"\"\n        Generates the weights and the biases, by looking at the size of the hidden layers,\n        the number of features in the representation and the number of outputs. The weights are initialised from\n        a zero centered normal distribution with precision :math:`\\\\tau = a_{m}`, where :math:`a_{m}` is the number\n        of incoming connections to a neuron. Weights larger than two standard deviations from the mean is\n        redrawn.\n\n        :param n_out: Number of outputs\n        :type n_out: integer\n        :return: tuple of weights and biases, each being of length (n_hidden_layers + 1)\n        :rtype: tuple\n        \"\"\"\n\n        weights = []\n        biases = []\n\n        # Weights from input layer to first hidden layer\n        weights.append(self._init_weight(self.hidden_layer_sizes[0], self.n_features, 'weight_in'))\n        biases.append(self._init_bias(self.hidden_layer_sizes[0], 'bias_in'))\n\n        # Weights from one hidden layer to the next\n        for i in range(1, self.hidden_layer_sizes.size):\n            weights.append(self._init_weight(self.hidden_layer_sizes[i], self.hidden_layer_sizes[i-1], 'weight_hidden_%d' %i))\n            biases.append(self._init_bias(self.hidden_layer_sizes[i], 'bias_hidden_%d' % i))\n\n        # Weights from last hidden layer to output layer\n        weights.append(self._init_weight(n_out, self.hidden_layer_sizes[-1], 'weight_out'))\n        biases.append(self._init_bias(n_out, 'bias_out'))\n\n        return weights, biases\n\n    def _l2_loss(self, weights):\n        \"\"\"\n        Creates the expression for L2-regularisation on the weights\n\n        :param weights: tensorflow tensors representing the weights\n        :type weights: list of tf tensors\n        :return: tensorflow scalar representing the regularisation contribution to the cost function\n        :rtype: tf.float32\n        \"\"\"\n\n        reg_term = tf.zeros([], name=\"l2_loss\")\n\n        for i in range(self.hidden_layer_sizes.size):\n            reg_term += tf.reduce_sum(tf.square(weights[i]))\n\n        return self.l2_reg * reg_term\n\n    def _l1_loss(self, weights):\n        \"\"\"\n        Creates the expression for L1-regularisation on the weights\n\n        :param weights: tensorflow tensors representing the weights\n        :type weights: list of tf tensors\n        :return: tensorflow scalar representing the regularisation contribution to the cost function\n        :rtype: tf.float32\n        \"\"\"\n\n        reg_term = tf.zeros([], name=\"l1_loss\")\n\n        for i in range(self.hidden_layer_sizes.size):\n            reg_term += tf.reduce_sum(tf.abs(weights[i]))\n\n        return self.l1_reg * reg_term\n\n    def _get_batch_size(self):\n        \"\"\"\n        Determines the actual batch size. If set to auto, the batch size will be set to 100.\n        If the batch size is larger than the number of samples, it is truncated and a warning\n        is printed.\n\n        Furthermore the returned batch size will be slightly modified from the user input if\n        the last batch would be tiny compared to the rest.\n\n        :return: Batch size\n        :rtype: int\n        \"\"\"\n\n        if self.batch_size == 'auto':\n            batch_size = min(100, self.n_samples)\n        else:\n            if self.batch_size > self.n_samples:\n                print(\"Warning: batch_size larger than sample size. It is going to be clipped\")\n                return min(self.n_samples, self.batch_size)\n            else:\n                batch_size = self.batch_size\n\n        # see if the batch size can be modified slightly to make sure the last batch is similar in size\n        # to the rest of the batches\n        # This is always less that the requested batch size, so no memory issues should arise\n        better_batch_size = ceil(self.n_samples, ceil(self.n_samples, batch_size))\n\n        return better_batch_size\n\n    def _set_slatm_parameters(self, params):\n        \"\"\"\n        This function sets the parameters for the slatm representation.\n        :param params: dictionary\n        :return: None\n        \"\"\"\n\n        self.slatm_parameters = {'slatm_sigma1': 0.05, 'slatm_sigma2': 0.05, 'slatm_dgrid1': 0.03, 'slatm_dgrid2': 0.03,\n                                 'slatm_rcut': 4.8, 'slatm_rpower': 6, 'slatm_alchemy': False}\n\n        if params is not None:\n            for key, value in params.items():\n                if key in self.slatm_parameters:\n                    self.slatm_parameters[key] = value\n\n            self._check_slatm_values()\n\n    def _set_acsf_parameters(self, params):\n        \"\"\"\n        This function sets the parameters for the acsf representation.\n        :param params: dictionary\n        :return: None\n        \"\"\"\n\n        self.acsf_parameters = {'rcut': 5.0, 'acut': 5.0, 'nRs2': 5, 'nRs3': 5, 'nTs': 5,\n                                      'zeta': 220.127, 'eta': 30.8065, 'bin_min': 0.8}\n\n        if params is not None:\n            for key, value in params.items():\n                if key in self.acsf_parameters:\n                    self.acsf_parameters[key] = value\n\n            self._check_acsf_values()\n\n    def score(self, x, y=None, dy=None, classes=None):\n        \"\"\"\n        This function calls the appropriate function to score the model. One needs to pass a representation and some\n        properties to it or alternatively if the compounds/representations and the properties are stored in the class one\n        can pass indices.\n\n        :param x: either the representations or the indices to the representations\n        :type x: either a numpy array of shape (n_samples, n_features) or (n_samples, n_atoms, n_features) or a numpy array of ints\n        :param y: either the properties or None\n        :type y: either a numpy array of shape (n_samples,) or None\n        :param dy: either the gradients of the properties or none\n        :type dy: either a numpy array of shape (n_samples, n_atoms, 3) or None\n        :param classes: either the classes to do the NN decomposition or None\n        :type classes: either a numpy array of shape (n_samples, n_atoms) or None\n\n        :return: score\n        :rtype: float\n        \"\"\"\n        return self._score(x, y, dy, classes)\n\n    def _score(self, x, y=None, dy=None, classes=None):\n        \"\"\"\n        This function calls the appropriate function to score the model. One needs to pass a representation and some\n        properties to it or alternatively if the compounds/representations and the properties are stored in the class one\n        can pass indices.\n\n        :param x: either the representations or the indices to the representations\n        :type x: either a numpy array of shape (n_samples, n_features) or (n_samples, n_atoms, n_features) or a numpy array of ints\n        :param y: either the properties or None\n        :type y: either a numpy array of shape (n_samples,) or None\n        :param dy: either the gradients of the properties or none\n        :type dy: either a numpy array of shape (n_samples, n_atoms, 3) or None\n        :param classes: either the classes to do the NN decomposition or None\n        :type classes: either a numpy array of shape (n_samples, n_atoms) or None\n\n        :return: score\n        :rtype: float\n        \"\"\"\n        if self.scoring_function == 'mae':\n            return self._score_mae(x, y, dy, classes)\n        if self.scoring_function == 'rmse':\n            return self._score_rmse(x, y, dy, classes)\n        if self.scoring_function == 'r2':\n            return self._score_r2(x, y, dy, classes)\n\n    def generate_compounds(self, filenames):\n        \"\"\"\n        Creates QML compounds. Needs to be called before fitting.\n\n        :param filenames: path of xyz-files\n        :type filenames: list\n        \"\"\"\n\n        # Check that the number of properties match the number of compounds if the properties have already been set\n        if self.properties is None:\n            pass\n        else:\n            if self.properties.size == len(filenames):\n                pass\n            else:\n                raise InputError(\"Number of properties (%d) does not match number of compounds (%d)\"\n                                 % (self.properties.size, len(filenames)))\n\n        self.compounds = np.empty(len(filenames), dtype=object)\n        for i, filename in enumerate(filenames):\n            self.compounds[i] = Compound(filename)\n\n    def generate_representation(self, xyz=None, classes=None, method='fortran'):\n        \"\"\"\n        This function can generate representations either from the data contained in the compounds or from xyz data passed\n        through the argument. If the Compounds have already being set and xyz data is given, it complains.\n\n        :param xyz: cartesian coordinates\n        :type xyz: numpy array of shape (n_samples, n_atoms, 3)\n        :param classes: The classes to do the atomic decomposition of the networks (most commonly nuclear charges)\n        :type classes: numpy array of shape (n_samples, n_atoms)\n        :return: None\n        \"\"\"\n\n        if self.compounds is None and xyz is None and classes is None:\n            raise InputError(\"QML compounds need to be created in advance or Cartesian coordinates need to be passed in \"\n                             \"order to generate the representation.\")\n\n        if self.representation is not None:\n            raise InputError(\"The representations have already been set!\")\n\n        if self.compounds is None:\n\n            self.representation, self.classes = self._generate_representations_from_data(xyz, classes, method)\n\n        elif xyz is None:\n            # Make representations from compounds\n\n            self.representation, self.classes = self._generate_representations_from_compounds(method)\n        else:\n            raise InputError(\"Compounds have already been set but new xyz data is being passed.\")\n\n    def set_properties(self, properties):\n        \"\"\"\n        Set properties. Needed to be called before fitting.\n\n        :param y: array of properties of size (nsamples,)\n        :type y: array\n        \"\"\"\n        if properties is None:\n            raise InputError(\"Properties cannot be set to none.\")\n        else:\n            if is_numeric_array(properties) and np.asarray(properties).ndim == 1:\n                self.properties = np.asarray(properties)\n            else:\n                raise InputError(\n                    'Variable \"properties\" expected to be array like of dimension 1. Got %s' % str(properties))\n\n    def set_representations(self, representations):\n        \"\"\"\n        This function takes representations as input and stores them inside the class.\n\n        :param representations: global or local representations\n        :type representations: numpy array of shape (n_samples, n_features) or (n_samples, n_atoms, n_features)\n        \"\"\"\n\n        if self.representation is not None:\n            raise InputError(\"The representations have already been set!\")\n\n        if representations is None:\n            raise InputError(\"Descriptor cannot be set to none.\")\n        else:\n            if is_numeric_array(representations):\n                self._set_representation(representations)\n            else:\n                raise InputError('Variable \"representation\" expected to be array like.')\n\n    def set_gradients(self, gradients):\n        \"\"\"\n        This function enables to set the gradient information.\n\n        :param gradients: The gradients of the properties with respect to the input. For example, forces.\n        :type gradients: numpy array (for example, numpy array of shape (n_samples, n_atoms, 3))\n        :return: None\n        \"\"\"\n\n        if gradients is None:\n            raise InputError(\"Gradients cannot be set to none.\")\n        else:\n            if is_numeric_array(gradients):\n                self.gradients = np.asarray(gradients)\n            else:\n                raise InputError('Variable \"gradients\" expected to be array like.')\n\n    # TODO move to ARMP? MRMP does not neet this function\n    def set_classes(self, classes):\n        \"\"\"\n        This function stores the classes to be used during training for local networks.\n\n        :param classes: what class does each atom belong to.\n        :type classes: numpy array of shape (n_samples, n_atoms) of ints\n        :return: None\n        \"\"\"\n        if classes is None:\n            raise InputError(\"Classes cannot be set to none.\")\n        else:\n            if is_positive_integer_or_zero_array(classes):\n                self.classes = np.asarray(classes)\n            else:\n                raise InputError('Variable \"classes\" expected to be array like of positive integers.')\n\n    def fit(self, x, y=None, dy=None, classes=None):\n        \"\"\"\n        This function calls the specific fit method of the child classes.\n\n        :param x: either the representations or the indices to the representations\n        :type x: either a numpy array of shape (n_samples, n_features) or (n_samples, n_atoms, n_features) or a numpy array of ints\n        :param y: either the properties or None\n        :type y: either a numpy array of shape (n_samples,) or None\n        :param dy: either the gradients of the properties or none\n        :type dy: either a numpy array of shape (n_samples, n_atoms, 3) or None\n        :param classes: either the classes to do the NN decomposition or None\n        :type classes: either a numpy array of shape (n_samples, n_atoms) or None\n\n        :return: None\n        \"\"\"\n\n        return self._fit(x, y, dy, classes)\n\n    def _check_slatm_values(self):\n        \"\"\"\n        This function checks that the parameters passed to slatm make sense.\n        :return: None\n        \"\"\"\n        if not is_positive(self.slatm_parameters['slatm_sigma1']):\n            raise InputError(\"Expected positive float for variable 'slatm_sigma1'. Got %s.\" % str(self.slatm_parameters['slatm_sigma1']))\n\n        if not is_positive(self.slatm_parameters['slatm_sigma2']):\n            raise InputError(\"Expected positive float for variable 'slatm_sigma2'. Got %s.\" % str(self.slatm_parameters['slatm_sigma2']))\n\n        if not is_positive(self.slatm_parameters['slatm_dgrid1']):\n            raise InputError(\"Expected positive float for variable 'slatm_dgrid1'. Got %s.\" % str(self.slatm_parameters['slatm_dgrid1']))\n\n        if not is_positive(self.slatm_parameters['slatm_dgrid2']):\n            raise InputError(\"Expected positive float for variable 'slatm_dgrid2'. Got %s.\" % str(self.slatm_parameters['slatm_dgrid2']))\n\n        if not is_positive(self.slatm_parameters['slatm_rcut']):\n            raise InputError(\"Expected positive float for variable 'slatm_rcut'. Got %s.\" % str(self.slatm_parameters['slatm_rcut']))\n\n        if not is_non_zero_integer(self.slatm_parameters['slatm_rpower']):\n            raise InputError(\"Expected non-zero integer for variable 'slatm_rpower'. Got %s.\" % str(self.slatm_parameters['slatm_rpower']))\n\n        if not is_bool(self.slatm_parameters['slatm_alchemy']):\n            raise InputError(\"Expected boolean value for variable 'slatm_alchemy'. Got %s.\" % str(self.slatm_parameters['slatm_alchemy']))\n\n    def _check_acsf_values(self):\n        \"\"\"\n        This function checks that the user input parameters to acsf make sense.\n        :return: None\n        \"\"\"\n\n        if not is_positive(self.acsf_parameters['rcut']):\n            raise InputError(\n                \"Expected positive float for variable 'rcut'. Got %s.\" % str(self.acsf_parameters['rcut']))\n\n        if not is_positive(self.acsf_parameters['acut']):\n            raise InputError(\n                \"Expected positive float for variable 'acut'. Got %s.\" % str(self.acsf_parameters['acut']))\n\n        if not is_positive_integer(self.acsf_parameters['nRs2']):\n            raise InputError(\"Expected positinve integer for 'nRs2. Got %s.\" % (self.acsf_parameters['nRs2']))\n\n        if not is_positive_integer(self.acsf_parameters['nRs3']):\n            raise InputError(\"Expected positinve integer for 'nRs3. Got %s.\" % (self.acsf_parameters['nRs3']))\n\n        if not is_positive_integer(self.acsf_parameters['nTs']):\n            raise InputError(\"Expected positinve integer for 'nTs. Got %s.\" % (self.acsf_parameters['nTs']))\n\n        if is_numeric_array(self.acsf_parameters['eta']) or is_numeric_array(self.acsf_parameters['eta']):\n            raise InputError(\"Expecting a scalar value for eta parameters.\")\n\n        if is_numeric_array(self.acsf_parameters['zeta']):\n            raise InputError(\"Expecting a scalar value for zeta. Got %s.\" % (self.acsf_parameters['zeta']))\n\n        if not is_positive_or_zero(self.acsf_parameters['bin_min']):\n            raise InputError(\n                \"Expected positive or zero float for variable 'bin_min'. Got %s.\" % str(self.acsf_parameters['bin_min']))\n\n    def _get_msize(self, pad = 0):\n        \"\"\"\n        Gets the maximum number of atoms in a single molecule. To support larger molecules\n        an optional padding can be added by the ``pad`` variable.\n\n        :param pad: Add an integer padding to the returned dictionary\n        :type pad: integer\n\n        :return: largest molecule with respect to number of atoms.\n        :rtype: integer\n\n        \"\"\"\n\n        if self.compounds.size == 0:\n            raise RuntimeError(\"QML compounds have not been generated\")\n        if not is_positive_integer_or_zero(pad):\n            raise InputError(\"Expected variable 'pad' to be a positive integer or zero. Got %s\" % str(pad))\n\n        nmax = max(mol.natoms for mol in self.compounds)\n\n        return nmax + pad\n\n    def _get_asize(self, pad = 0):\n        \"\"\"\n        Gets the maximum occurrences of each element in a single molecule. To support larger molecules\n        an optional padding can be added by the ``pad`` variable.\n\n        :param pad: Add an integer padding to the returned dictionary\n        :type pad: integer\n\n        :return: dictionary of the maximum number of occurences of each element in a single molecule.\n        :rtype: dictionary\n\n        \"\"\"\n\n        if self.compounds.size == 0:\n            raise RuntimeError(\"QML compounds have not been generated\")\n        if not is_positive_integer_or_zero(pad):\n            raise InputError(\"Expected variable 'pad' to be a positive integer or zero. Got %s\" % str(pad))\n\n        asize = {}\n\n        for mol in self.compounds:\n            for key, value in mol.natypes.items():\n                if key not in asize:\n                    asize[key] = value + pad\n                    continue\n                asize[key] = max(asize[key], value + pad)\n\n        return asize\n\n    def _get_slatm_mbtypes(self, arr):\n        \"\"\"\n        This function takes an array containing all the classes that are present in a data set and returns a list of all\n        the unique classes present, all the possible pairs and triplets of classes.\n\n        :param arr: classes for each atom in a data set\n        :type arr: numpy array of shape (n_samples, n_atoms)\n        :return: unique single, pair and triplets of classes\n        :rtype: list of lists\n        \"\"\"\n\n        return qml_rep.get_slatm_mbtypes(arr)\n\n    def _get_xyz_from_compounds(self, indices):\n        \"\"\"\n        This function takes some indices and returns the xyz of the compounds corresponding to those indices.\n\n        :param indices: indices of the compounds to use for training\n        :type indices: numpy array of ints of shape (n_samples, )\n        :return: the xyz of the specified compounds\n        :rtype: numpy array of shape (n_samples, n_atoms, 3)\n        \"\"\"\n\n        xyzs = []\n        zs = []\n        max_n_atoms = 0\n\n        for compound in self.compounds[indices]:\n            xyzs.append(compound.coordinates)\n            zs.append(compound.nuclear_charges)\n            if len(compound.nuclear_charges) > max_n_atoms:\n                max_n_atoms = len(compound.nuclear_charges)\n\n        # Padding so that all the samples have the same shape\n        n_samples = len(zs)\n        for i in range(n_samples):\n            current_n_atoms = len(zs[i])\n            missing_n_atoms = max_n_atoms - current_n_atoms\n            xyz_padding = np.zeros((missing_n_atoms, 3))\n            xyzs[i] = np.concatenate((xyzs[i], xyz_padding))\n\n        xyzs = np.asarray(xyzs, dtype=np.float32)\n\n        return xyzs\n\n    def _get_properties(self, indices):\n        \"\"\"\n        This returns the properties that have been set through QML.\n\n        :param indices: The indices of the properties to return\n        :type indices: numpy array of ints of shape (n_samples, )\n        :return: the properties of the compounds specified\n        :rtype: numpy array of shape (n_samples, 1)\n        \"\"\"\n\n        return np.atleast_2d(self.properties[indices]).T\n\n    def _get_classes(self, indices):\n        \"\"\"\n        This returns the classes that have been set through QML.\n\n        :param indices: The indices of the properties to return\n        :type indices: numpy array of ints of shape (n_samples, )\n        :return: classes of the compounds specified\n        :rtype: numpy array of shape (n_samples, n_atoms)\n        \"\"\"\n\n        zs = []\n        max_n_atoms = 0\n\n        for compound in self.compounds[indices]:\n            zs.append(compound.nuclear_charges)\n            if len(compound.nuclear_charges) > max_n_atoms:\n                max_n_atoms = len(compound.nuclear_charges)\n\n        # Padding so that all the samples have the same shape\n        n_samples = len(zs)\n        for i in range(n_samples):\n            current_n_atoms = len(zs[i])\n            missing_n_atoms = max_n_atoms - current_n_atoms\n            zs_padding = np.zeros(missing_n_atoms)\n            zs[i] = np.concatenate((zs[i], zs_padding))\n\n        return np.asarray(zs, dtype=np.float32)\n\n    def _generate_compounds_from_data(self, xyz, classes):\n        \"\"\"\n        This function generates the compounds from xyz data and nuclear charges.\n\n        :param xyz: cartesian coordinates\n        :type xyz: numpy array of shape (n_samples, n_atoms, 3)\n        :param classes: classes for atomic decomposition\n        :type classes: None\n        :return: array of compound objects\n        \"\"\"\n        compounds = np.empty(xyz.shape[0], dtype=object)\n        for i in range(xyz.shape[0]):\n            compounds[i] = Compound()\n            compounds[i].set_compounds(xyz=xyz[i], zs=classes[i])\n        return compounds\n\n    def predict(self, x, classes=None):\n        \"\"\"\n        This function calls the predict function for either ARMP or MRMP.\n\n        :param x: representation or indices\n        :type x: numpy array of shape (n_samples, n_features) or (n_samples, n_atoms, n_features) or an array of ints\n        :param classes: the classes to use for atomic decomposition\n        :type classes: numpy array of shape (n_sample, n_atoms)\n\n\n        :return: predictions of the molecular properties.\n        :rtype: numpy array of shape (n_samples,)\n        \"\"\"\n        predictions = self._predict(x, classes)\n\n        if predictions.ndim > 1 and predictions.shape[1] == 1:\n            return predictions.ravel()\n        else:\n            return predictions\n\n### --------------------- ** Molecular representation - molecular properties network ** --------------------------------\n\nclass MRMP(_NN):\n    \"\"\"\n    Neural network for either\n    1) predicting global properties, such as energies, using molecular representations, or\n    2) predicting local properties, such as chemical shieldings, using atomic representations.\n    \"\"\"\n\n    def __init__(self, hidden_layer_sizes = (5,), l1_reg = 0.0, l2_reg = 0.0001, batch_size = 'auto', learning_rate = 0.001,\n                 iterations = 500, tensorboard = False, store_frequency = 200, tf_dtype = tf.float32, scoring_function = 'mae',\n                 activation_function = tf.sigmoid, optimiser = tf.train.AdamOptimizer, beta1 = 0.9, beta2 = 0.999, epsilon = 1e-08,\n                 rho = 0.95, initial_accumulator_value = 0.1, initial_gradient_squared_accumulator_value = 0.1,\n                 l1_regularization_strength = 0.0, l2_regularization_strength = 0.0,\n                 tensorboard_subdir = os.getcwd() + '/tensorboard', representation_name='unsorted_coulomb_matrix', representation_params=None):\n        \"\"\"\n        Descriptors is used as input to a single or multi layered feed-forward neural network with a single output.\n        This class inherits from the _NN class and all inputs not unique to the NN class is passed to the _NN\n        parent.\n\n        \"\"\"\n\n        super(MRMP, self).__init__(hidden_layer_sizes, l1_reg, l2_reg, batch_size, learning_rate,\n                 iterations, tensorboard, store_frequency, tf_dtype, scoring_function,\n                 activation_function, optimiser, beta1, beta2, epsilon,\n                 rho, initial_accumulator_value, initial_gradient_squared_accumulator_value,\n                 l1_regularization_strength,l2_regularization_strength, tensorboard_subdir)\n\n        self._initialise_representation(representation_name, representation_params)\n\n    def _initialise_representation(self, representation, parameters):\n        \"\"\"\n        This function sets the representation and the parameters of the representation.\n\n        :param representation: the name of the representation\n        :type representation: string\n        :param parameters: all the parameters of the representation.\n        :type parameters: dictionary\n        :return: None\n        \"\"\"\n\n        if not is_string(representation):\n            raise InputError(\"Expected string for variable 'representation'. Got %s\" % str(representation))\n        if representation.lower() not in ['sorted_coulomb_matrix', 'unsorted_coulomb_matrix', 'bag_of_bonds', 'slatm']:\n            raise InputError(\"Unknown representation %s\" % representation)\n        self.representation_name = representation.lower()\n\n        if parameters is not None:\n            if not type(parameters) is dict:\n                raise InputError(\"The representation parameters passed should be either None or a dictionary.\")\n\n        if self.representation_name == 'slatm':\n\n            self._set_slatm_parameters(parameters)\n\n        else:\n\n            if parameters is not None:\n                raise InputError(\"The representation %s does not take any additional parameters.\" % (self.representation_name))\n\n    def _set_representation(self, representation):\n        \"\"\"\n        This function takes representations as input and stores them inside the class.\n\n        :param representations: global representations\n        :type representations: numpy array of shape (n_samples, n_features)\n        return: None\n        \"\"\"\n\n        if len(representation.shape) != 2:\n            raise InputError(\"The representation should have a shape (n_samples, n_features). Got %s\" % (str(representation.shape)))\n\n        self.representation = representation\n\n    def _generate_representations_from_data(self, xyz, classes, method):\n        \"\"\"\n        This function makes the representation from xyz data and nuclear charges.\n\n        :param xyz: cartesian coordinates\n        :type xyz: numpy array of shape (n_samples, n_atoms, 3)\n        :param classes: classes for atomic decomposition\n        :type classes: None\n        :param method: What method to use\n        :type method: string\n        :return: numpy array of shape (n_samples, n_features) and None\n        \"\"\"\n\n        if method != \"fortran\":\n            raise NotImplementedError\n\n        self.compounds = self._generate_compounds_from_data(xyz, classes)\n\n        return self._generate_representations_from_compounds('fortran')\n\n    def _generate_representations_from_compounds(self, method):\n        \"\"\"\n        This function generates the representations from the compounds.\n\n        :param method: flag that tells whether to use fortran or tensrflow implementation when there is a choice (here there is only fortran)\n        :type method: string\n        :return: the representation and None (in the ARMP class this would be the classes for atomic decomposition)\n        :rtype: numpy array of shape (n_samples, n_features) and None\n        \"\"\"\n\n        if self.compounds is None:\n            raise InputError(\"This should never happen.\")\n\n        n_samples = len(self.compounds)\n\n        if self.representation_name == 'unsorted_coulomb_matrix':\n\n            nmax = self._get_msize()\n            representation_size = (nmax*(nmax+1))//2\n            x = np.empty((n_samples, representation_size), dtype=float)\n            for i, mol in enumerate(self.compounds):\n                mol.generate_coulomb_matrix(size = nmax, sorting = \"unsorted\")\n                x[i] = mol.representation\n\n        elif self.representation_name == 'sorted_coulomb_matrix':\n\n            nmax = self._get_msize()\n            representation_size = (nmax*(nmax+1))//2\n            x = np.empty((n_samples, representation_size), dtype=float)\n            for i, mol in enumerate(self.compounds):\n                mol.generate_coulomb_matrix(size = nmax, sorting = \"row-norm\")\n                x[i] = mol.representation\n\n        elif self.representation_name == \"bag_of_bonds\":\n            asize = self._get_asize()\n            x = np.empty(n_samples, dtype=object)\n            for i, mol in enumerate(self.compounds):\n                mol.generate_bob(asize = asize)\n                x[i] = mol.representation\n            x = np.asarray(list(x), dtype=float)\n\n        elif self.representation_name == \"slatm\":\n            mbtypes = self._get_slatm_mbtypes([mol.nuclear_charges for mol in self.compounds])\n            x = np.empty(n_samples, dtype=object)\n            for i, mol in enumerate(self.compounds):\n                mol.generate_slatm(mbtypes, local = False, sigmas = [self.slatm_parameters['slatm_sigma1'],\n                                                                     self.slatm_parameters['slatm_sigma2']],\n                        dgrids = [self.slatm_parameters['slatm_dgrid1'], self.slatm_parameters['slatm_dgrid2']],\n                                   rcut = self.slatm_parameters['slatm_rcut'],\n                                   alchemy = self.slatm_parameters['slatm_alchemy'],\n                        rpower = self.slatm_parameters['slatm_rpower'])\n                x[i] = mol.representation\n            x = np.asarray(list(x), dtype=float)\n\n        else:\n\n            raise InputError(\"This should never happen. Unrecognised representation. Got %s.\" % str(self.representation_name))\n\n        return x, None\n\n    #TODO upgrade so that this uses tf.Dataset like the ARMP class\n    def _fit(self, x, y, dy, classes):\n        \"\"\"\n        This function fits a NON atomic decomposed network to the data.\n\n        :param x: either the representations or the indices to the data points to use\n        :type x: either a numpy array of shape (n_samples, n_features) or a numpy array of ints\n        :param y: either the properties or None\n        :type y: either a numpy array of shape (n_samples,) or None\n        :param dy: None\n        :type dy: None\n        :param classes: None\n        :type classes: None\n\n        :return: None\n        \"\"\"\n\n        x_approved, y_approved, dy_approved, classes_approved = self._check_inputs(x, y, dy, classes)\n\n        # Useful quantities\n        self.n_features = x_approved.shape[1]\n        self.n_samples = x_approved.shape[0]\n\n        # Set the batch size\n        batch_size = self._get_batch_size()\n\n        tf.reset_default_graph()\n\n        # Initial set up of the NN\n        with tf.name_scope(\"Data\"):\n            tf_x = tf.placeholder(self.tf_dtype, [None, self.n_features], name=\"Descriptors\")\n            tf_y = tf.placeholder(self.tf_dtype, [None, 1], name=\"Properties\")\n\n        # Either initialise the weights and biases or restart training from wherever it was stopped\n        with tf.name_scope(\"Weights\"):\n            weights, biases = self._generate_weights(n_out = 1)\n\n            # Log weights for tensorboard\n            if self.tensorboard:\n                self.tensorboard_logger_training.write_weight_histogram(weights)\n\n        with tf.name_scope(\"Model\"):\n            y_pred = self._model(tf_x, weights, biases)\n\n        with tf.name_scope(\"Cost_func\"):\n            cost = self._cost(y_pred, tf_y, weights)\n\n        if self.tensorboard:\n            cost_summary = tf.summary.scalar('cost', cost)\n\n        # optimizer = tf.train.AdamOptimizer(learning_rate=self.learning_rate).minimize(cost)\n        optimiser = self._set_optimiser()\n        optimisation_op = optimiser.minimize(cost)\n        # Initialisation of the variables\n        init = tf.global_variables_initializer()\n\n        if self.tensorboard:\n            self.tensorboard_logger_training.initialise()\n\n        # This is the total number of batches in which the training set is divided\n        n_batches = ceil(self.n_samples, batch_size)\n\n        self.session = tf.Session()\n\n        # Running the graph\n        if self.tensorboard:\n            self.tensorboard_logger_training.set_summary_writer(self.session)\n\n        self.session.run(init)\n\n        indices = np.arange(0,self.n_samples, 1)\n\n        for i in range(self.iterations):\n            # This will be used to calculate the average cost per iteration\n            avg_cost = 0\n            # Learning over the batches of data\n            for j in range(n_batches):\n                batch_x = x_approved[indices][j * batch_size:(j + 1) * batch_size]\n                batch_y = y_approved[indices][j * batch_size:(j+1) * batch_size]\n                if self.AdagradDA:\n                    feed_dict = {tf_x: batch_x, tf_y: batch_y, self.global_step:i}\n                    opt, c = self.session.run([optimisation_op, cost], feed_dict=feed_dict)\n                else:\n                    feed_dict = {tf_x: batch_x, tf_y: batch_y}\n                    opt, c = self.session.run([optimisation_op, cost], feed_dict=feed_dict)\n                avg_cost += c * batch_x.shape[0] / x_approved.shape[0]\n\n                if self.tensorboard and j == 0:\n                    if i % self.tensorboard_logger_training.store_frequency == 0:\n                        self.tensorboard_logger_training.write_summary(self.session, i, feed_dict=feed_dict)\n\n            self.training_cost.append(avg_cost)\n\n            # Shuffle the dataset at each iteration\n            np.random.shuffle(indices)\n\n    def _model(self, x, weights, biases):\n        \"\"\"\n        Constructs the molecular neural network.\n\n        :param x: representation\n        :type x: tf.placeholder of shape (n_samples, n_features)\n        :param weights: Weights used in the network.\n        :type weights: list of tf.Variables of length hidden_layer_sizes.size + 1\n        :param biases: Biases used in the network.\n        :type biases: list of tf.Variables of length hidden_layer_sizes.size + 1\n        :return: Output\n        :rtype: tf.Variable of size (n_samples, n_targets)\n        \"\"\"\n\n        # Calculate the activation of the first hidden layer\n        z = tf.add(tf.matmul(x, tf.transpose(weights[0])), biases[0])\n        h = self.activation_function(z)\n\n        # Calculate the activation of the remaining hidden layers\n        for i in range(self.hidden_layer_sizes.size - 1):\n            z = tf.add(tf.matmul(h, tf.transpose(weights[i + 1])), biases[i + 1])\n            h = self.activation_function(z)\n\n        # Calculating the output of the last layer\n        z = tf.add(tf.matmul(h, tf.transpose(weights[-1])), biases[-1], name=\"output\")\n\n        return z\n\n    def _score_r2(self, x, y=None, dy=None, classes=None):\n        \"\"\"\n        Calculate the coefficient of determination (R^2).\n        Larger values corresponds to a better prediction.\n\n        :param x: either the representations or the indices to the representations\n        :type x: either a numpy array of shape (n_samples, n_features) or a numpy array of ints\n        :param y: either the properties or None\n        :type y: either a numpy array of shape (n_samples,) or None\n        :param dy: None\n        :type dy: None\n        :param classes: None\n        :type classes: None\n\n        :return: R^2\n        :rtype: float\n        \"\"\"\n\n        x_approved, y_approved, dy_approved, classes_approved = self._check_inputs(x, y, dy, classes)\n\n        y_pred = self.predict(x_approved)\n        r2 = r2_score(y_approved, y_pred, sample_weight = None)\n        return r2\n\n    def _score_mae(self, x, y=None, dy=None, classes=None):\n        \"\"\"\n        Calculate the mean absolute error.\n        Smaller values corresponds to a better prediction.\n\n        :param x: either the representations or the indices to the representations\n        :type x: either a numpy array of shape (n_samples, n_features) or a numpy array of ints\n        :param y: either the properties or None\n        :type y: either a numpy array of shape (n_samples,) or None\n        :param dy: None\n        :type dy: None\n        :param classes: None\n        :type classes: None\n\n        :return: Mean absolute error\n        :rtype: float\n\n        \"\"\"\n\n        x_approved, y_approved, dy_approved, classes_approved = self._check_inputs(x, y, dy, classes)\n\n        y_pred = self.predict(x_approved)\n        mae = (-1.0)*mean_absolute_error(y_approved, y_pred, sample_weight = None)\n        print(\"Warning! The mae is multiplied by -1 so that it can be minimised in Osprey!\")\n        return mae\n\n    def _score_rmse(self, x, y=None, dy=None, classes=None):\n        \"\"\"\n        Calculate the root mean squared error.\n        Smaller values corresponds to a better prediction.\n\n        :param x: either the representations or the indices to the representations\n        :type x: either a numpy array of shape (n_samples, n_features) or a numpy array of ints\n        :param y: either the properties or None\n        :type y: either a numpy array of shape (n_samples,) or None\n        :param dy: None\n        :type dy: None\n        :param classes: None\n        :type classes: None\n\n        :return: Mean absolute error\n        :rtype: float\n\n        \"\"\"\n\n        x_approved, y_approved, dy_approved, classes_approved = self._check_inputs(x, y, dy, classes)\n\n        y_pred = self.predict(x_approved)\n        rmse = np.sqrt(mean_squared_error(y_approved, y_pred, sample_weight = None))\n        return rmse\n\n    def _check_inputs(self, x, y, dy, classes):\n        \"\"\"\n        This function checks whether x contains indices or data. If it contains indices, the data is extracted by the\n        appropriate compound objects. Otherwise it checks what data is passed through the arguments.\n\n        :param x: indices or data\n        :type x: numpy array of ints of shape (n_samples,) or floats of shape (n_samples, n_atoms, 3)\n        :param y: None or energies\n        :type y: None or numpy array of floats of shape (n_samples,)\n        :param dy: None or forces\n        :type dy: None or floats of shape (n_samples, n_atoms, 3)\n        :param classes: None or different NN classes available\n        :type classes: None or numpy array of ints of shape (n_samples, n_atoms)\n\n        :return: the approved x, y dy and classes\n        :rtype: numpy array of shape (n_samples, n_features), (n_samples, 1), None, None\n        \"\"\"\n\n        if not is_array_like(x):\n            raise InputError(\"x should be an array either containing indices or data.\")\n\n        if dy is not None and classes is not None:\n            raise InputError(\"MRMP estimator cannot predict gradients and do atomic decomposition.\")\n\n        # Check if x is made up of indices or data\n        if is_positive_integer_or_zero_array(x):\n\n            if self.representation is None:\n                if self.compounds is None:\n                    raise InputError(\"No representations or QML compounds have been set yet.\")\n                else:\n                    self.representation, _ = self._generate_representations_from_compounds()\n            if self.properties is None:\n                raise InputError(\"The properties need to be set in advance.\")\n\n            approved_x = self.representation[x]\n            approved_y = self._get_properties(x)\n            approved_dy = None\n            approved_classes = None\n\n            check_sizes(approved_x, approved_y, approved_dy, approved_classes)\n\n        else:\n\n            if y is None:\n                raise InputError(\"y cannot be of None type.\")\n\n            approved_x = check_global_representation(x)\n            approved_y = check_y(y)\n            approved_dy = None\n            approved_classes = None\n\n            check_sizes(approved_x, approved_y, approved_dy, approved_classes)\n\n        return approved_x, approved_y, approved_dy, approved_classes\n\n    def _check_predict_input(self, x, classes):\n        \"\"\"\n        This function checks whether x contains indices or data. If it contains indices, the data is extracted by the\n        appropriate compound objects. Otherwise it checks what data is passed through the arguments.\n\n        :param x: indices or data\n        :type x: numpy array of ints of shape (n_samples,) or floats of shape (n_samples, n_features)\n        :param classes: None\n        :type classes: None\n\n        :return: the approved x and classes\n        :rtype: numpy array of shape (n_samples, n_features), None\n        \"\"\"\n\n        if not is_array_like(x):\n            raise InputError(\"x should be an array either containing indices or data.\")\n\n        if classes is not None:\n            raise InputError(\"MRMP estimator cannot do atomic decomposition.\")\n\n        # Check if x is made up of indices or data\n        if is_positive_integer_or_zero_array(x):\n\n            if self.representation is None:\n                if self.compounds is None:\n                    raise InputError(\"No representations or QML compounds have been set yet.\")\n                else:\n                    self.representation, _ = self._generate_representations_from_compounds()\n            if self.properties is None:\n                raise InputError(\"The properties need to be set in advance.\")\n\n            approved_x = self.representation[x]\n            approved_classes = None\n\n        else:\n\n            approved_x = check_global_representation(x)\n            approved_classes = None\n\n        return approved_x, approved_classes\n\n    def _cost(self, y_pred, y, weights):\n        \"\"\"\n        Constructs the cost function\n\n        :param y_pred: Predicted molecular properties\n        :type y_pred: tf.Variable of size (n_samples, 1)\n        :param y: True molecular properties\n        :type y: tf.placeholder of shape (n_samples, 1)\n        :param weights: Weights used in the network.\n        :type weights: list of tf.Variables of length hidden_layer_sizes.size + 1\n        :return: Cost\n        :rtype: tf.Variable of size (1,)\n        \"\"\"\n\n        err = tf.square(tf.subtract(y,y_pred))\n        loss = tf.reduce_mean(err, name=\"loss\")\n        cost = loss\n        if self.l2_reg > 0:\n            l2_loss = self._l2_loss(weights)\n            cost = cost + l2_loss\n        if self.l1_reg > 0:\n            l1_loss = self._l1_loss(weights)\n            cost = cost + l1_loss\n\n        return cost\n\n    def _predict(self, x, classes):\n        \"\"\"\n        This function checks whether x contains indices or data. If it contains indices, the data is extracted by the\n        appropriate compound objects. Otherwise it checks what data is passed through the arguments. Then, the data is\n        used as input to the trained network to predict some properties.\n\n        :param x: indices or data\n        :type x: numpy array of ints of shape (n_samples,) or floats of shape (n_samples, n_features)\n        :param classes: None\n        :type classes: None\n\n        :return: the predicted properties\n        :rtype: numpy array of shape (n_samples,)\n        \"\"\"\n\n        approved_x, approved_classes = self._check_predict_input(x, classes)\n\n        if self.session == None:\n            raise InputError(\"Model needs to be fit before predictions can be made.\")\n\n        graph = tf.get_default_graph()\n\n        with graph.as_default():\n            tf_x = graph.get_tensor_by_name(\"Data/Descriptors:0\")\n            model = graph.get_tensor_by_name(\"Model/output:0\")\n            y_pred = self.session.run(model, feed_dict = {tf_x : approved_x})\n            return y_pred\n\n    # TODO these need to be checked if they still work\n    def save_nn(self, save_dir=\"./saved_model\"):\n        \"\"\"\n        This function saves the model to be used for later prediction.\n\n        :param save_dir: name of the directory to create to save the model\n        :type save_dir: string\n        :return: None\n        \"\"\"\n        if self.session == None:\n            raise InputError(\"Model needs to be fit before predictions can be made.\")\n\n        if not os.path.exists(save_dir):\n            pass\n        else:\n            ii = 1\n            while True:\n                new_save_dir = save_dir + \"_\" + str(ii)\n                if not os.path.exists(new_save_dir):\n                    save_dir = new_save_dir\n                    break\n\n        graph = tf.get_default_graph()\n\n        with graph.as_default():\n            tf_x = graph.get_tensor_by_name(\"Data/Descriptors:0\")\n            model = graph.get_tensor_by_name(\"Model/output:0\")\n\n        tf.saved_model.simple_save(self.session, export_dir=save_dir,\n                                   inputs={\"Data/Descriptors:0\": tf_x},\n                                   outputs={\"Model/output:0\": model})\n\n    def load_nn(self, save_dir=\"saved_model\"):\n        \"\"\"\n        This function reloads a model for predictions.\n        :param save_dir: the name of the directory where the model is saved.\n        :type save_dir: string\n        :return: None\n        \"\"\"\n\n        self.session = tf.Session(graph=tf.get_default_graph())\n        tf.saved_model.loader.load(self.session, [tf.saved_model.tag_constants.SERVING], save_dir)\n\n### --------------------- ** Atomic representation - molecular properties network ** -----------------------------------\n\nclass ARMP(_NN):\n    \"\"\"\n    The ``ARMP`` class is used to build neural networks that take as an input atomic representations of molecules and\n    output molecular properties such as the energies.\n    \"\"\"\n\n    def __init__(self, hidden_layer_sizes = (5,), l1_reg = 0.0, l2_reg = 0.0001, batch_size = 'auto', learning_rate = 0.001,\n                 iterations = 500, tensorboard = False, store_frequency = 200, tf_dtype = tf.float32, scoring_function = 'mae',\n                 activation_function = tf.sigmoid, optimiser = tf.train.AdamOptimizer, beta1 = 0.9, beta2 = 0.999, epsilon = 1e-08,\n                 rho = 0.95, initial_accumulator_value = 0.1, initial_gradient_squared_accumulator_value = 0.1,\n                 l1_regularization_strength = 0.0, l2_regularization_strength = 0.0,\n                 tensorboard_subdir = os.getcwd() + '/tensorboard', representation_name='acsf', representation_params=None):\n        \"\"\"\n        To see what parameters are required, look at the description of the _NN class init.\n        This class inherits from the _NN class and all inputs not unique to the ARMP class are passed to the _NN\n        parent.\n        \"\"\"\n\n        super(ARMP, self).__init__(hidden_layer_sizes, l1_reg, l2_reg, batch_size, learning_rate,\n                 iterations, tensorboard, store_frequency, tf_dtype, scoring_function,\n                 activation_function, optimiser, beta1, beta2, epsilon,\n                 rho, initial_accumulator_value, initial_gradient_squared_accumulator_value,\n                 l1_regularization_strength,l2_regularization_strength, tensorboard_subdir)\n\n        self._initialise_representation(representation_name, representation_params)\n\n    def _initialise_representation(self, representation, parameters):\n        \"\"\"\n        This function sets the representation and the parameters of the representation.\n\n        :param representation: the name of the representation\n        :type representation: string\n        :param parameters: all the parameters of the representation.\n        :type parameters: dictionary\n        :return: None\n        \"\"\"\n\n        if not is_string(representation):\n            raise InputError(\"Expected string for variable 'representation'. Got %s\" % str(representation))\n        if representation.lower() not in ['slatm', 'acsf']:\n            raise InputError(\"Representation %s not implemented.\" % representation)\n        self.representation_name = representation.lower()\n\n        if parameters is not None:\n            if not type(parameters) is dict:\n                raise InputError(\"The representation parameters passed should be either None or a dictionary.\")\n            self._check_representation_parameters(parameters)\n\n        if self.representation_name == 'slatm':\n\n            self._set_slatm_parameters(parameters)\n\n        elif self.representation_name == 'acsf':\n\n            self._set_acsf_parameters(parameters)\n\n        else:\n\n            if parameters is not None:\n                raise InputError(\"The representation %s does not take any additional parameters.\" % (self.representation_name))\n\n    def _set_representation(self, representation):\n\n        if len(representation.shape) != 3:\n            raise InputError(\n                \"The representation should have a shape (n_samples, n_atoms, n_features). Got %s\" % (str(representation.shape)))\n\n        self.representation = representation\n\n    def _generate_representations_from_data(self, xyz, classes, method):\n        \"\"\"\n        This function generates the representations from xyz data\n\n        :param xyz: the cartesian coordinates\n        :type xyz: numpy array of shape (n_samples, n_atoms, 3)\n        :param classes: classes to use for atomic decomposition\n        :type classes: numpy array of shape (n_samples, n_atoms)\n        :param method: What method to use\n        :type method: string\n        :return: representations and classes\n        :rtype: numpy arrays of shape (n_samples, n_atoms, n_features) and (n_samples, n_atoms)\n        \"\"\"\n\n        if method not in ['fortran', 'tf']:\n            raise InputError(\"The method to generate the acsf can only be 'fortran' or 'tf'. Got %s.\" % (method))\n\n        if isinstance(classes, type(None)):\n            raise InputError(\"The classes need to be provided for the ARMP estimator.\")\n        else:\n            if len(classes.shape) > 2 or np.all(xyz.shape[:2] != classes.shape):\n                raise InputError(\"Classes should be a 2D array with shape matching the first 2 dimensions of the xyz data\"\n                                 \". Got shape %s\" % (str(classes.shape)))\n\n        representation = None\n\n        if self.representation_name == 'slatm':\n            self.compounds = self._generate_compounds_from_data(xyz, classes)\n            representation, classes =  self._generate_representations_from_compounds('fortran')\n\n        elif self.representation_name == 'acsf':\n            if method == 'tf':\n                representation = self._generate_acsf_tf(xyz, classes)\n            else:\n                representation = self._generate_acsf_fortran(xyz, classes)\n\n        return representation, classes\n\n    def _generate_acsf_tf(self, xyz, classes):\n        \"\"\"\n        This function generates the acsf from the cartesian coordinates and the classes.\n\n        :param xyz: cartesian coordinates\n        :type xyz: numpy array of shape (n_samples, n_atoms, 3)\n        :param classes: the classes to use for atomic decomposition\n        :type classes: numpy array of shape (n_samples, n_atoms)\n        :return: representation acsf\n        :rtype: numpy array of shape (n_samples, n_atoms, n_features)\n        \"\"\"\n\n        if 0 in classes:\n            idx_zeros = np.where(classes == 0)[1]\n            classes_for_elements = classes[:, :idx_zeros[0]]\n        else:\n            classes_for_elements = classes\n\n        elements, element_pairs = self._get_elements_and_pairs(classes_for_elements)\n\n        if self.tensorboard:\n            self.tensorboard_logger_representation.initialise()\n\n        n_samples = xyz.shape[0]\n        max_n_atoms = xyz.shape[1]\n\n        # Turning the quantities into tensors\n        with tf.name_scope(\"Inputs\"):\n            zs_tf = tf.placeholder(shape=[n_samples, max_n_atoms], dtype=tf.int32, name=\"zs\")\n            xyz_tf = tf.placeholder(shape=[n_samples, max_n_atoms, 3], dtype=tf.float32, name=\"xyz\")\n\n            dataset = tf.data.Dataset.from_tensor_slices((xyz_tf, zs_tf))\n            dataset = dataset.batch(20)\n            iterator = tf.data.Iterator.from_structure(dataset.output_types, dataset.output_shapes)\n            batch_xyz, batch_zs = iterator.get_next()\n\n        representation = generate_acsf_tf(xyzs=batch_xyz, Zs=batch_zs, elements=elements, element_pairs=element_pairs,\n                                          rcut=self.acsf_parameters['rcut'],\n                                          acut=self.acsf_parameters['acut'],\n                                          nRs2=self.acsf_parameters['nRs2'],\n                                          nRs3=self.acsf_parameters['nRs3'],\n                                          nTs=self.acsf_parameters['nTs'], eta=self.acsf_parameters['eta'],\n                                          zeta=self.acsf_parameters['zeta'],\n                                          bin_min=self.acsf_parameters['bin_min'])\n\n        sess = tf.Session()\n        sess.run(tf.global_variables_initializer())\n        sess.run(iterator.make_initializer(dataset), feed_dict={xyz_tf: xyz, zs_tf: classes})\n\n        representation_slices = []\n\n        if self.tensorboard:\n            self.tensorboard_logger_representation.set_summary_writer(sess)\n\n            batch_counter = 0\n            while True:\n                try:\n                    representation_np = sess.run(representation, options=self.tensorboard_logger_representation.options,\n                                                 run_metadata=self.tensorboard_logger_representation.run_metadata)\n                    self.tensorboard_logger_representation.write_metadata(batch_counter)\n                    representation_slices.append(representation_np)\n                    batch_counter += 1\n                except tf.errors.OutOfRangeError:\n                    print(\"Generated all the representations.\")\n                    break\n        else:\n            batch_counter = 0\n            while True:\n                try:\n                    representation_np = sess.run(representation)\n                    representation_slices.append(representation_np)\n                    batch_counter += 1\n                except tf.errors.OutOfRangeError:\n                    break\n\n        representation_conc = np.concatenate(representation_slices, axis=0)\n\n        sess.close()\n\n        return representation_conc\n\n    def _generate_acsf_fortran(self, xyz, classes):\n        \"\"\"\n        This function uses fortran to generate the representation and the derivative of the representation with respect\n        to the cartesian coordinates.\n        :param xyz: cartesian coordinates\n        :type xyz: numpy array of shape (n_samples, n_atoms, 3)\n        :param classes: the atom types\n        :type classes: numpy array of shape (n_samples, n_atoms)\n        :return: representations and their derivatives wrt to xyz\n        :rtype: numpy array of shape (n_samples, n_atoms, n_features) and (n_samples, n_atoms, n_features, n_atoms, 3)\n        \"\"\"\n\n        initial_natoms = xyz.shape[1]\n\n        elements, _ = self._get_elements_and_pairs(classes)\n\n        representation = []\n\n        for i in range(xyz.shape[0]):\n            if 0 in classes[i]:\n                idx_zeros = np.where(classes[i] == 0)[0]\n                mol_xyz = xyz[i, :idx_zeros[0], :]\n                mol_classes = classes[i, :idx_zeros[0]]\n\n                g = generate_acsf(coordinates=mol_xyz, elements=elements, gradients=False, nuclear_charges=mol_classes,\n                                  rcut=self.acsf_parameters['rcut'],\n                                  acut=self.acsf_parameters['acut'],\n                                  nRs2=self.acsf_parameters['nRs2'],\n                                  nRs3=self.acsf_parameters['nRs3'],\n                                  nTs=self.acsf_parameters['nTs'],\n                                  eta2=self.acsf_parameters['eta'],\n                                  eta3=self.acsf_parameters['eta'],\n                                  zeta=self.acsf_parameters['zeta'],\n                                  bin_min=self.acsf_parameters['bin_min'])\n\n                padded_g = np.zeros((initial_natoms, g.shape[-1]))\n                padded_g[:g.shape[0], :] = g\n\n                # Hotfix t make sure the representation is single precision\n                single_precision_g = padded_g.astype(dtype=np.float32)\n                del padded_g\n\n                representation.append(single_precision_g)\n\n            else:\n\n                g = generate_acsf(coordinates=xyz[i], elements=elements, gradients=False, nuclear_charges=classes[i],\n                                  rcut=self.acsf_parameters['rcut'],\n                                  acut=self.acsf_parameters['acut'],\n                                  nRs2=self.acsf_parameters['nRs2'],\n                                  nRs3=self.acsf_parameters['nRs3'],\n                                  nTs=self.acsf_parameters['nTs'],\n                                  eta2=self.acsf_parameters['eta'],\n                                  eta3=self.acsf_parameters['eta'],\n                                  zeta=self.acsf_parameters['zeta'])\n\n                single_precision_g = g.astype(dtype=np.float32)\n                del g\n\n                representation.append(single_precision_g)\n\n        return np.asarray(representation)\n\n    def _generate_representations_from_compounds(self, method):\n        \"\"\"\n        This function generates the representations from the compounds.\n        :return: the representations and the classes\n        :rtype: numpy array of shape (n_samples, n_atoms, n_features) and (n_samples, n_atoms)\n        \"\"\"\n\n        if self.compounds is None:\n            raise InputError(\"QML compounds needs to be created in advance\")\n\n        if self.representation_name == 'slatm':\n\n            representations, classes = self._generate_slatm_from_compounds()\n\n        elif self.representation_name == 'acsf':\n\n            xyz, classes = self._extract_and_pad()\n            if method == \"tf\":\n                representations = self._generate_acsf_tf(xyz, classes)\n            elif method == \"fortran\":\n                representations = self._generate_acsf_fortran(xyz, classes)\n            else:\n                raise InputError(\"Method not recognised.\")\n\n        else:\n            raise InputError(\"This should never happen, unrecognised representation %s.\" % (self.representation_name))\n\n        # Hotfix t make sure the representation is single precision\n        single_precision_representation = representations.astype(dtype=np.float32)\n        del representations\n\n        return single_precision_representation, classes\n\n    def _extract_and_pad(self):\n        \"\"\"\n        This function extracts cartesian coordinates and nuclear charges for the compounds and pads them.\n        :return: xyz and zs padded\n        :rtype: numpy arrays of shape (n_samples, max_n_atoms, 3) and (n_samples, max_n_atoms)\n        \"\"\"\n        # Obtaining the xyz and the nuclear charges from the compounds\n        xyzs = []\n        zs = []\n        max_n_atoms = 0\n\n        for compound in self.compounds:\n            xyzs.append(compound.coordinates)\n            zs.append(compound.nuclear_charges)\n            if len(compound.nuclear_charges) > max_n_atoms:\n                max_n_atoms = len(compound.nuclear_charges)\n\n        n_samples = len(xyzs)\n\n        # Padding the xyz and the nuclear charges\n        padded_xyz = np.zeros((n_samples, max_n_atoms, 3))\n        padded_zs = np.zeros((n_samples, max_n_atoms))\n\n        for i in range(n_samples):\n            current_n_atoms = xyzs[i].shape[0]\n            padded_xyz[i, :current_n_atoms, :] = xyzs[i]\n            padded_zs[i, :current_n_atoms] = zs[i]\n\n        return padded_xyz, padded_zs\n\n    def _generate_slatm_from_compounds(self):\n        \"\"\"\n        This function generates the slatm using the data in the compounds.\n\n        :return: representation slatm and the classes\n        :rtype: numpy array of shape (n_samples, n_atoms, n_features) and (n_samples, n_atoms)\n        \"\"\"\n        mbtypes = qml_rep.get_slatm_mbtypes([mol.nuclear_charges for mol in self.compounds])\n        list_representations = []\n        max_n_atoms = 0\n\n        # Generating the representation in the shape that ARMP requires it\n        for compound in self.compounds:\n            compound.generate_slatm(mbtypes, local=True, sigmas=[self.slatm_parameters['slatm_sigma1'],\n                                                                  self.slatm_parameters['slatm_sigma2']],\n                                    dgrids=[self.slatm_parameters['slatm_dgrid1'],\n                                            self.slatm_parameters['slatm_dgrid2']],\n                                    rcut=self.slatm_parameters['slatm_rcut'],\n                                    alchemy=self.slatm_parameters['slatm_alchemy'],\n                                    rpower=self.slatm_parameters['slatm_rpower'])\n            representation = compound.representation\n            if max_n_atoms < representation.shape[0]:\n                max_n_atoms = representation.shape[0]\n            list_representations.append(representation)\n\n        # Padding the representations of the molecules that have fewer atoms\n        n_samples = len(list_representations)\n        n_features = list_representations[0].shape[1]\n        padded_representations = np.zeros((n_samples, max_n_atoms, n_features))\n        for i, item in enumerate(list_representations):\n            padded_representations[i, :item.shape[0], :] = item\n\n        # Generating zs in the shape that ARMP requires it\n        zs = np.zeros((n_samples, max_n_atoms))\n        for i, mol in enumerate(self.compounds):\n            zs[i, :mol.nuclear_charges.shape[0]] = mol.nuclear_charges\n\n        return padded_representations, zs\n\n    def _atomic_model(self, x, hidden_layer_sizes, weights, biases):\n        \"\"\"\n        Constructs the atomic part of the network. It calculates the output for all atoms as if they all were the same\n        element.\n\n        :param x: Atomic representation\n        :type x: tf tensor of shape (n_samples, n_atoms, n_features)\n        :param weights: Weights used in the network for a particular element.\n        :type weights: list of tf.Variables of length hidden_layer_sizes.size + 1\n        :param biases: Biases used in the network for a particular element.\n        :type biases: list of tf.Variables of length hidden_layer_sizes.size + 1\n        :return: Output\n        :rtype: tf.Variable of size (n_samples, n_atoms)\n        \"\"\"\n\n        # Calculate the activation of the first hidden layer\n        z = tf.add(tf.tensordot(x, tf.transpose(weights[0]), axes=1), biases[0])\n        h = self.activation_function(z)\n\n        # Calculate the activation of the remaining hidden layers\n        for i in range(hidden_layer_sizes.size - 1):\n            z = tf.add(tf.tensordot(h, tf.transpose(weights[i + 1]), axes=1), biases[i + 1])\n            h = self.activation_function(z)\n\n        # Calculating the output of the last layer\n        z = tf.add(tf.tensordot(h, tf.transpose(weights[-1]), axes=1), biases[-1])\n\n        z_squeezed = tf.squeeze(z, axis=[-1])\n\n        return z_squeezed\n\n    def _model(self, x, zs, element_weights, element_biases):\n        \"\"\"\n        This generates the molecular model by combining all the outputs from the atomic networks.\n\n        :param x: Atomic representation\n        :type x: tf tensor of shape (n_samples, n_atoms, n_features)\n        :param zs: Nuclear charges of the systems\n        :type zs: tf tensor of shape (n_samples, n_atoms)\n        :param element_weights: Element specific weights\n        :type element_weights: list of tf.Variables of length hidden_layer_sizes.size + 1\n        :param element_biases: Element specific biases\n        :type element_biases: list of tf.Variables of length hidden_layer_sizes.size + 1\n        :return: Predicted properties for all samples\n        :rtype: tf tensor of shape (n_samples, 1)\n        \"\"\"\n\n        all_atomic_energies = tf.zeros_like(zs, dtype=tf.float32)\n\n        for el in self.elements:\n            # Obtaining the indices of where in Zs there is the current element\n            current_element = tf.expand_dims(tf.constant(el, dtype=tf.int32), axis=0)\n            where_element = tf.cast(tf.where(tf.equal(zs, current_element)), dtype=tf.int32)\n\n            # Extract the descriptor corresponding to the right element\n            current_element_in_x = tf.gather_nd(x, where_element)\n\n            # Calculate the atomic energy of all the atoms of type equal to the current element\n            atomic_ene = self._atomic_model(current_element_in_x, self.hidden_layer_sizes, element_weights[el],\n                                                 element_biases[el])\n\n            # Put the atomic energies in a zero array with shape equal to zs and then add it to all the atomic energies\n            updates = tf.scatter_nd(where_element, atomic_ene, tf.shape(zs))\n            all_atomic_energies = tf.add(all_atomic_energies, updates)\n\n        # Summing the energies of all the atoms\n        total_energies = tf.reduce_sum(all_atomic_energies, axis=-1, name=\"output\", keepdims=True)\n\n        return total_energies\n\n    def _cost(self, y_pred, y, weights_dict):\n        \"\"\"\n        This function calculates the cost function during the training of the neural network.\n\n        :param y_pred: the neural network predictions\n        :type y_pred: tensors of shape (n_samples, 1)\n        :param y: the truth values\n        :type y: tensors of shape (n_samples, 1)\n        :param weights_dict: the dictionary containing all of the weights\n        :type weights_dict: dictionary where the key is a nuclear charge and the value is a list of tensors of length hidden_layer_sizes.size + 1\n        :return: value of the cost function\n        :rtype: tf.Variable of size (1,)\n        \"\"\"\n\n        err =  tf.square(tf.subtract(y, y_pred))\n        cost_function = tf.reduce_mean(err, name=\"loss\")\n\n        if self.l2_reg > 0:\n            l2_loss = 0\n            for element in weights_dict:\n                l2_loss += self._l2_loss(weights_dict[element])\n            cost_function += l2_loss\n        if self.l1_reg > 0:\n            l1_loss = 0\n            for element in weights_dict:\n                l1_loss += self._l1_loss(weights_dict[element])\n            cost_function += l1_loss\n\n        return cost_function\n\n    def _check_inputs(self, x, y, dy, classes):\n        \"\"\"\n        This function checks that all the needed input data is available.\n\n        :param x: either the representations or the indices to the data points to use\n        :type x: either a numpy array of shape (n_samples, n_atoms, n_features) or a numpy array of ints\n        :param y: either the properties or None\n        :type y: either a numpy array of shape (n_samples,) or None\n        :param dy: None\n        :type dy: None\n        :param classes: classes to use for the atomic decomposition\n        :type classes: either a numpy array of shape (n_samples, n_atoms) or None\n\n        :return: the approved x, y dy and classes\n        :rtype: numpy array of shape (n_samples, n_atoms, n_features), (n_samples, 1), None, (n_samples, n_atoms)\n        \"\"\"\n\n        if not is_array_like(x):\n            raise InputError(\"x should be an array either containing indices or data.\")\n\n        if dy is not None:\n            raise InputError(\"ARMP estimator cannot be used to predict gradients. Use ARMP_G estimator.\")\n\n        # Check if x is made up of indices or data\n        if is_positive_integer_or_zero_array(x):\n\n            if self.representation is None:\n\n                if self.compounds is None:\n                    raise InputError(\"No representations or QML compounds have been set yet.\")\n                else:\n                    self.representation, self.classes = self._generate_representations_from_compounds()\n\n            if self.properties is None:\n                raise InputError(\"The properties need to be set in advance.\")\n            if self.classes is None:\n                raise InputError(\"The classes need to be set in advance.\")\n\n            approved_x = self.representation[x]\n            approved_y = self._get_properties(x)\n            approved_dy = None\n            approved_classes = self.classes[x]\n\n            check_sizes(approved_x, approved_y, approved_dy, approved_classes)\n\n        else:\n\n            if y is None:\n                raise InputError(\"y cannot be of None type.\")\n            if classes is None:\n                raise InputError(\"ARMP estimator needs the classes to do atomic decomposition.\")\n\n            approved_x = check_local_representation(x)\n            approved_y = check_y(y)\n            approved_dy = None\n            approved_classes = check_classes(classes)\n\n            check_sizes(approved_x, approved_y, approved_dy, approved_classes)\n\n        return approved_x, approved_y, approved_dy, approved_classes\n\n    def _check_predict_input(self, x, classes):\n        \"\"\"\n        This function checks whether x contains indices or data. If it contains indices, the data is extracted by the\n        appropriate compound objects. Otherwise it checks what data is passed through the arguments.\n\n        :param x: indices or data\n        :type x: numpy array of ints of shape (n_samples,) or floats of shape (n_samples, n_atoms, n_features)\n        :param classes: classes to use for the atomic decomposition or None\n        :type classes: either a numpy array of shape (n_samples, n_atoms) or None\n\n        :return: the approved representation and classes\n        :rtype: numpy array of shape (n_samples, n_atoms, n_features), (n_samples, n_atoms)\n        \"\"\"\n\n        if not is_array_like(x):\n            raise InputError(\"x should be an array either containing indices or data.\")\n\n        # Check if x is made up of indices or data\n        if is_positive_integer_or_zero_array(x):\n\n            if self.representation is None:\n                if self.compounds is None:\n                    raise InputError(\"No representations or QML compounds have been set yet.\")\n                else:\n                    self.representation, self.classes = self._generate_representations_from_compounds()\n\n            if isinstance(self.properties, type(None)):\n                raise InputError(\"The properties need to be set in advance.\")\n\n            approved_x = self.representation[x]\n            approved_classes = self.classes[x]\n\n            check_sizes(x=approved_x, classes=approved_classes)\n\n        else:\n\n            if isinstance(classes, type(None)):\n                raise InputError(\"ARMP estimator needs the classes to do atomic decomposition.\")\n\n            approved_x = check_local_representation(x)\n            approved_classes = check_classes(classes)\n\n            check_sizes(x=approved_x, classes=approved_classes)\n\n        return approved_x, approved_classes\n\n    def _check_representation_parameters(self, parameters):\n        \"\"\"\n        This function checks that the dictionary passed that contains parameters of the representation contains the right\n        parameters.\n\n        :param parameters: all the parameters of the representation.\n        :type parameters: dictionary\n        :return: None\n        \"\"\"\n\n        if self.representation_name == \"slatm\":\n\n            slatm_parameters = {'slatm_sigma1': 0.05, 'slatm_sigma2': 0.05, 'slatm_dgrid1': 0.03, 'slatm_dgrid2': 0.03,\n                                'slatm_rcut': 4.8, 'slatm_rpower': 6, 'slatm_alchemy': False}\n\n            for key, value in parameters.items():\n                try:\n                    slatm_parameters[key]\n                except Exception:\n                    raise InputError(\"Unrecognised parameter for slatm representation: %s\" % (key))\n\n        elif self.representation_name == \"acsf\":\n\n            acsf_parameters =  {'rcut': 5.0, 'acut': 5.0, 'nRs2': 5, 'nRs3': 5, 'nTs': 5,\n                                      'zeta': 220.127, 'eta': 30.8065, 'bin_min':0.8}\n\n            for key, value in parameters.items():\n                try:\n                    acsf_parameters[key]\n                except Exception:\n                    raise InputError(\"Unrecognised parameter for acsf representation: %s\" % (key))\n\n    def _get_elements_and_pairs(self, classes):\n        \"\"\"\n        This function generates the atom centred symmetry functions.\n        :param classes: The different types of atoms present in the system\n        :type classes: numpy array of shape (n_samples, n_atoms)\n        :return: elements and element pairs in the system\n        :rtype: numpy array of shape (n_elements,) and (n_element_pairs)\n        \"\"\"\n\n        elements = np.unique(classes)\n        elements_no_zero = np.ma.masked_equal(elements,0).compressed()\n\n        element_pairs = []\n        for i, ei in enumerate(elements_no_zero):\n            for ej in elements_no_zero[i:]:\n                element_pairs.append([ej, ei])\n\n        return np.asarray(elements_no_zero), np.asarray(element_pairs)\n\n    def _find_elements(self, zs):\n        \"\"\"\n        This function finds the unique atomic numbers in Zs and returns them in a list.\n\n        :param zs: nuclear charges\n        :type zs: numpy array of floats of shape (n_samples, n_atoms)\n        :return: unique nuclear charges\n        :rtype: numpy array of floats of shape (n_elements,)\n        \"\"\"\n\n        # Obtaining the unique atomic numbers (but still includes the dummy atoms)\n        elements = np.unique(zs)\n\n        # Removing the dummy\n        return np.trim_zeros(elements)\n\n    def _fit(self, x, y, dy, classes):\n        \"\"\"\n        This function calls either fit_from_scratch or fit_from_loaded depending on if a model has been loaded or not.\n\n        :param x: either the representations or the indices to the data points to use\n        :type x: either a numpy array of shape (n_samples, n_atoms, n_features) or a numpy array of ints\n        :param y: either the properties or None\n        :type y: either a numpy array of shape (n_samples,) or None\n        :param dy: None\n        :type dy: None\n        :param classes: classes to use for the atomic decomposition or None\n        :type classes: either a numpy array of shape (n_samples, n_atoms) or None\n\n        :return: None\n        \"\"\"\n\n        if not self.loaded_model:\n            self._fit_from_scratch(x, y, dy, classes)\n        else:\n            self._fit_from_loaded(x, y, dy, classes)\n\n    def _fit_from_scratch(self, x, y, dy, classes):\n        \"\"\"\n        This function fits an atomic decomposed network to the data.\n\n        :param x: either the representations or the indices to the data points to use\n        :type x: either a numpy array of shape (n_samples, n_atoms, n_features) or a numpy array of ints\n        :param y: either the properties or None\n        :type y: either a numpy array of shape (n_samples,) or None\n        :param dy: None\n        :type dy: None\n        :param classes: classes to use for the atomic decomposition or None\n        :type classes: either a numpy array of shape (n_samples, n_atoms) or None\n\n        :return: None\n        \"\"\"\n\n        x_approved, y_approved, dy_approved, classes_approved = self._check_inputs(x, y, dy, classes)\n\n        # Putting a mask on all the 0 values\n        classes_for_elements = np.ma.masked_equal(classes_approved, 0).compressed()\n\n        self.elements, self.element_pairs = self._get_elements_and_pairs(classes_for_elements)\n\n        if self.tensorboard:\n            self.tensorboard_logger_training.initialise()\n\n        # Useful quantities\n        self.n_samples = x_approved.shape[0]\n        self.n_atoms = x_approved.shape[1]\n        self.n_features = x_approved.shape[2]\n\n        # Set the batch size\n        batch_size = self._get_batch_size()\n\n        # This is the total number of batches in which the training set is divided\n        n_batches = ceil(self.n_samples, batch_size)\n\n        tf.reset_default_graph()\n\n        # Initial set up of the NN\n        with tf.name_scope(\"Data\"):\n            x_ph = tf.placeholder(dtype=self.tf_dtype, shape=[None, self.n_atoms, self.n_features], name=\"Descriptors\")\n            zs_ph = tf.placeholder(dtype=tf.int32, shape=[None, self.n_atoms], name=\"Atomic-numbers\")\n            y_ph = tf.placeholder(dtype=self.tf_dtype, shape=[None, 1], name=\"Properties\")\n            buffer_tf = tf.placeholder(dtype=tf.int64, name=\"buffer\")\n\n            dataset = tf.data.Dataset.from_tensor_slices((x_ph, zs_ph, y_ph))\n            dataset = dataset.shuffle(buffer_size=buffer_tf)\n            dataset = dataset.batch(batch_size)\n            # batched_dataset = dataset.prefetch(buffer_size=batch_size)\n\n            iterator = tf.data.Iterator.from_structure(dataset.output_types, dataset.output_shapes)\n            tf_x, tf_zs, tf_y = iterator.get_next()\n\n        # Creating dictionaries of the weights and biases for each element\n        element_weights = {}\n        element_biases = {}\n\n        with tf.name_scope(\"Weights\"):\n            for i in range(self.elements.shape[0]):\n                weights, biases = self._generate_weights(n_out=1)\n                element_weights[self.elements[i]] = weights\n                element_biases[self.elements[i]] = biases\n\n                # Log weights for tensorboard\n                if self.tensorboard:\n                    self.tensorboard_logger_training.write_weight_histogram(weights)\n\n        with tf.name_scope(\"Model\"):\n            molecular_energies = self._model(tf_x, tf_zs, element_weights, element_biases)\n\n        with tf.name_scope(\"Cost_func\"):\n            cost = self._cost(molecular_energies, tf_y, element_weights)\n\n        if self.tensorboard:\n            cost_summary = self.tensorboard_logger_training.write_cost_summary(cost)\n\n        optimiser = self._set_optimiser()\n        optimisation_op = optimiser.minimize(cost, name=\"optimisation_op\")\n\n        # Initialisation of the variables\n        init = tf.global_variables_initializer()\n        iterator_init = iterator.make_initializer(dataset, name=\"dataset_init\")\n\n        if self.representation_name == \"acsf\":\n            self._build_model_from_xyz(self.n_atoms, element_weights, element_biases)\n\n        self.session = tf.Session()\n\n        # Running the graph\n        if self.tensorboard:\n            self.tensorboard_logger_training.set_summary_writer(self.session)\n\n        self.session.run(init)\n\n        # Initialising the object that enables graceful killing of the training\n        killer = _GracefulKiller()\n\n        for i in range(self.iterations):\n\n            if i % 2 == 0:\n                buff = int(3.5 * batch_size)\n            else:\n                buff = int(4.5 * batch_size)\n\n            self.session.run(iterator_init, feed_dict={x_ph: x_approved, zs_ph: classes_approved, y_ph: y_approved, buffer_tf:buff})\n            avg_cost = 0\n\n            for j in range(n_batches):\n                if self.tensorboard:\n                    opt, c = self.session.run([optimisation_op, cost], options=self.tensorboard_logger_training.options,\n                             run_metadata=self.tensorboard_logger_training.run_metadata)\n                else:\n                    opt, c = self.session.run([optimisation_op, cost])\n\n                avg_cost += c\n\n                if killer.kill_now:\n                    self.save_nn(\"emergency_save\")\n                    exit()\n\n            # This seems to run the iterator.get_next() op, which gives problems with end of sequence, hence why I re-initialise the iterator\n            if self.tensorboard:\n                if i % self.tensorboard_logger_training.store_frequency == 0:\n                    self.session.run(iterator_init,\n                                     feed_dict={x_ph: x_approved, zs_ph: classes_approved, y_ph: y_approved,\n                                                buffer_tf: buff})\n                    self.tensorboard_logger_training.write_summary(self.session, i)\n\n            self.training_cost.append(avg_cost/n_batches)\n\n    def _fit_from_loaded(self, x, y, dy, classes):\n        \"\"\"\n       This function carries on fitting an atomic decomposed network to the data after it has been loaded.\n\n       :param x: either the representations or the indices to the data points to use\n       :type x: either a numpy array of shape (n_samples, n_atoms, n_features) or a numpy array of ints\n       :param y: either the properties or None\n       :type y: either a numpy array of shape (n_samples,) or None\n       :param dy: None\n       :type dy: None\n       :param classes: classes to use for the atomic decomposition or None\n       :type classes: either a numpy array of shape (n_samples, n_atoms) or None\n\n       :return: None\n       \"\"\"\n\n        x_approved, y_approved, dy_approved, classes_approved = self._check_inputs(x, y, dy, classes)\n\n\n        if 0 in classes_approved:\n            idx_zeros = np.where(classes_approved == 0)[1]\n            classes_for_elements = classes_approved[:, :idx_zeros[0]]\n        else:\n            classes_for_elements = classes_approved\n        self.elements = self._find_elements(classes_for_elements)\n\n        if self.tensorboard:\n            self.tensorboard_logger_training.initialise()\n            self.tensorboard_logger_training.set_summary_writer(self.session)\n\n        self.n_samples = x_approved.shape[0]\n        self.n_atoms = x_approved.shape[1]\n        self.n_features = x_approved.shape[2]\n\n        batch_size = self._get_batch_size()\n        n_batches = ceil(self.n_samples, batch_size)\n\n        graph = tf.get_default_graph()\n\n        with graph.as_default():\n            # Reloading all the needed operations and tensors\n            tf_x = graph.get_tensor_by_name(\"Data/Descriptors:0\")\n            tf_zs = graph.get_tensor_by_name(\"Data/Atomic-numbers:0\")\n            tf_ene = graph.get_tensor_by_name(\"Data/Properties:0\")\n            tf_buffer = graph.get_tensor_by_name(\"Data/buffer:0\")\n\n            optimisation_op = graph.get_operation_by_name(\"optimisation_op\")\n            dataset_init_op = graph.get_operation_by_name(\"dataset_init\")\n\n        # Initialising the object that enables graceful killing of the training\n        killer = _GracefulKiller()\n\n        for i in range(self.iterations):\n\n            if i % 2 == 0:\n                buff = int(3.5 * batch_size)\n            else:\n                buff = int(4.5 * batch_size)\n\n            self.session.run(dataset_init_op, feed_dict={tf_x: x_approved, tf_zs: classes_approved, tf_ene: y_approved, tf_buffer: buff})\n\n            for j in range(n_batches):\n                if self.tensorboard:\n                    self.session.run(optimisation_op, options=self.tensorboard_logger_training.options,\n                                     run_metadata=self.tensorboard_logger_training.run_metadata)\n                else:\n                    self.session.run(optimisation_op)\n\n                if killer.kill_now:\n                    self.save_nn(\"emergency_save\")\n                    exit()\n\n\n            if self.tensorboard:\n                if i % self.tensorboard_logger_training.store_frequency == 0:\n                    self.session.run(dataset_init_op,\n                                     feed_dict={tf_x: x_approved, tf_zs: classes_approved, tf_ene: y_approved, tf_buffer: buff})\n                    self.tensorboard_logger_training.write_summary(self.session, i)\n\n    def _build_model_from_xyz(self, n_atoms, element_weights, element_biases):\n        \"\"\"\n        This function builds a model that makes it possible to predict energies straight from xyz data. It constructs the\n        graph needed to do this.\n\n        :param n_atoms: number of atoms\n        :param element_weights: the dictionary of the trained weights in the model\n        :param element_biases: the dictionary of trained biases in the model\n        \"\"\"\n\n        with tf.name_scope(\"Inputs_pred\"):\n            zs_tf = tf.placeholder(shape=[None, n_atoms], dtype=tf.int32, name=\"Classes\")\n            xyz_tf = tf.placeholder(shape=[None, n_atoms, 3], dtype=tf.float32, name=\"xyz\")\n\n            dataset = tf.data.Dataset.from_tensor_slices((xyz_tf, zs_tf))\n            dataset = dataset.batch(2)\n            iterator = tf.data.Iterator.from_structure(dataset.output_types, dataset.output_shapes)\n            batch_xyz, batch_zs = iterator.get_next()\n            iterator_init = iterator.make_initializer(dataset, name=\"dataset_init_pred\")\n\n        with tf.name_scope(\"Descriptor_pred\"):\n            batch_representation = generate_acsf_tf(xyzs=batch_xyz, Zs=batch_zs, elements=self.elements,\n                                                    element_pairs=self.element_pairs,\n                                                    rcut=self.acsf_parameters['rcut'],\n                                                    acut=self.acsf_parameters['acut'],\n                                                    nRs2=self.acsf_parameters['nRs2'],\n                                                    nRs3=self.acsf_parameters['nRs3'],\n                                                    nTs=self.acsf_parameters['nTs'],\n                                                    eta=self.acsf_parameters['eta'],\n                                                    zeta=self.acsf_parameters['zeta'],\n                                                    bin_min=self.acsf_parameters['bin_min'])\n\n        with tf.name_scope(\"Model_pred\"):\n            batch_energies_nn = self._model(batch_representation, batch_zs, element_weights, element_biases)\n\n    def _predict(self, x, classes):\n        \"\"\"\n        This function checks whether x contains indices or data. If it contains indices, the data is extracted by the\n        appropriate compound objects. Otherwise it checks what data is passed through the arguments. Then, the data is\n        used as input to the trained network to predict some properties.\n\n        :param x: indices or data\n        :type x: numpy array of ints of shape (n_samples,) or of floats of shape (n_samples, n_atoms, n_features)\n        :param classes: classes to use for the atomic decomposition or None\n        :type classes: either a numpy array of shape (n_samples, n_atoms) or None\n\n        :return: the predicted properties\n        :rtype: numpy array of shape (n_samples,)\n        \"\"\"\n\n        approved_x, approved_classes = self._check_predict_input(x, classes)\n        empty_ene = np.empty((approved_x.shape[0], 1))\n\n        if self.session == None:\n            raise InputError(\"Model needs to be fit before predictions can be made.\")\n\n        graph = tf.get_default_graph()\n\n        with graph.as_default():\n            tf_x = graph.get_tensor_by_name(\"Data/Descriptors:0\")\n            tf_zs = graph.get_tensor_by_name(\"Data/Atomic-numbers:0\")\n            tf_true_ene = graph.get_tensor_by_name(\"Data/Properties:0\")\n            tf_buffer =  graph.get_tensor_by_name(\"Data/buffer:0\")\n            model = graph.get_tensor_by_name(\"Model/output:0\")\n            dataset_init_op = graph.get_operation_by_name(\"dataset_init\")\n            self.session.run(dataset_init_op, feed_dict={tf_x: approved_x, tf_zs: approved_classes, tf_true_ene: empty_ene, tf_buffer:1})\n\n        tot_y_pred = []\n\n        while True:\n            try:\n                y_pred = self.session.run(model)\n                tot_y_pred.append(y_pred)\n            except tf.errors.OutOfRangeError:\n                break\n\n        return np.concatenate(tot_y_pred, axis=0)\n\n    def predict_from_xyz(self, xyz, classes):\n        \"\"\"\n        This function takes in the cartesian coordinates and the atom types and returns energies.\n\n        :param xyz: cartesian coordinates\n        :type xyz: numpy array of shape (n_samples, n_atoms, 3)\n        :param classes: atom types\n        :type classes: numpy array of shape (n_samples, n_atoms)\n        :return: energies\n        :rtype: numpy array of shape  (n_samples,)\n        \"\"\"\n\n        if self.session == None:\n            raise InputError(\"Model needs to be fit before predictions can be made.\")\n\n        graph = tf.get_default_graph()\n\n        with graph.as_default():\n            xyz_tf = graph.get_tensor_by_name(\"Inputs_pred/xyz:0\")\n            classes_tf = graph.get_tensor_by_name(\"Inputs_pred/Classes:0\")\n            ene_nn = graph.get_tensor_by_name(\"Model_pred/output:0\")\n            dataset_init_op = graph.get_operation_by_name(\"Inputs_pred/dataset_init_pred\")\n            self.session.run(dataset_init_op,\n                             feed_dict={xyz_tf: xyz, classes_tf: classes})\n\n        tot_y_pred = []\n\n        while True:\n            try:\n                y_pred = self.session.run(ene_nn)\n                tot_y_pred.append(y_pred)\n            except tf.errors.OutOfRangeError:\n                break\n\n        return np.concatenate(tot_y_pred, axis=0).ravel()\n\n    def _score_r2(self, x, y=None, dy=None, classes=None):\n        \"\"\"\n        Calculate the coefficient of determination (R^2).\n        Larger values corresponds to a better prediction.\n\n        :param x: either the representations or the indices to the representations\n        :type x: either a numpy array of shape (n_samples, n_atoms, n_features) or a numpy array of ints\n        :param y: either the properties or None\n        :type y: either a numpy array of shape (n_samples,) or None\n        :param dy: None\n        :type dy: None\n        :param classes: either the classes or None\n        :type classes: either a numpy array of shape (n_samples, n_atoms) or None\n\n        :return: R^2\n        :rtype: float\n        \"\"\"\n\n        x_approved, y_approved, dy_approved, classes_approved = self._check_inputs(x, y, dy, classes)\n\n        y_pred = self.predict(x_approved, classes_approved)\n        r2 = r2_score(y_approved, y_pred, sample_weight = None)\n        return r2\n\n    def _score_mae(self, x, y=None, dy=None, classes=None):\n        \"\"\"\n        Calculate the mean absolute error.\n        Smaller values corresponds to a better prediction.\n\n        :param x: either the representations or the indices to the representations\n        :type x: either a numpy array of shape (n_samples, n_atoms, n_features) or a numpy array of ints\n        :param y: either the properties or None\n        :type y: either a numpy array of shape (n_samples,) or None\n        :param dy: None\n        :type dy: None\n        :param classes: either the classes or None\n        :type classes: either a numpy array of shape (n_samples, n_atoms) or None\n\n        :param sample_weight: Weights of the samples. None indicates that that each sample has the same weight.\n        :type sample_weight: array of shape (n_samples,)\n\n        :return: Mean absolute error\n        :rtype: float\n\n        \"\"\"\n\n        x_approved, y_approved, dy_approved, classes_approved = self._check_inputs(x, y, dy, classes)\n\n        y_pred = self.predict(x_approved, classes_approved)\n        mae = (-1.0) * mean_absolute_error(y_approved, y_pred, sample_weight=None)\n        print(\"Warning! The mae is multiplied by -1 so that it can be minimised in Osprey!\")\n        return mae\n\n    def _score_rmse(self, x, y=None, dy=None, classes=None):\n        \"\"\"\n        Calculate the root mean squared error.\n        Smaller values corresponds to a better prediction.\n\n        :param x: either the representations or the indices to the representations\n        :type x: either a numpy array of shape (n_samples, n_atoms, n_features) or a numpy array of ints\n        :param y: either the properties or None\n        :type y: either a numpy array of shape (n_samples,) or None\n        :param dy: None\n        :type dy: None\n        :param classes: either the classes or None\n        :type classes: either a numpy array of shape (n_samples, n_atoms) or None\n\n        :return: Mean absolute error\n        :rtype: float\n\n        \"\"\"\n\n        x_approved, y_approved, dy_approved, classes_approved = self._check_inputs(x, y, dy, classes)\n\n        y_pred = self.predict(x_approved, classes_approved)\n        rmse = np.sqrt(mean_squared_error(y_approved, y_pred, sample_weight = None))\n        return rmse\n\n    def save_nn(self, save_dir=\"saved_model\"):\n        \"\"\"\n        This function saves the trained model to be used for later prediction.\n\n        :param save_dir: directory in which to save the model\n        :type save_dir: string\n        :return: None\n        \"\"\"\n\n        counter = 0\n        dir = save_dir\n        while True:\n            if os.path.isdir(save_dir):\n                counter += 1\n                save_dir = dir + \"_\" + str(counter)\n            else:\n                break\n\n        if self.session == None:\n            raise InputError(\"Model needs to be fit before predictions can be made.\")\n\n        graph = tf.get_default_graph()\n\n        with graph.as_default():\n            tf_x = graph.get_tensor_by_name(\"Data/Descriptors:0\")\n            tf_zs = graph.get_tensor_by_name(\"Data/Atomic-numbers:0\")\n            true_ene = graph.get_tensor_by_name(\"Data/Properties:0\")\n            model = graph.get_tensor_by_name(\"Model/output:0\")\n\n        tf.saved_model.simple_save(self.session, export_dir=save_dir,\n                                   inputs={\"Data/Descriptors:0\": tf_x, \"Data/Atomic-numbers:0\": tf_zs,\n                                           \"Data/Properties:0\": true_ene},\n                                   outputs={\"Model/output:0\": model})\n\n    def load_nn(self, save_dir=\"saved_model\"):\n        \"\"\"\n        This function reloads a model for predictions.\n\n        :param save_dir: the name of the directory where the model is saved.\n        :type save_dir: string\n        :return: None\n        \"\"\"\n\n        self.session = tf.Session(graph=tf.get_default_graph())\n        tf.saved_model.loader.load(self.session, [tf.saved_model.tag_constants.SERVING], save_dir)\n\n        self.loaded_model = True\n"
  },
  {
    "path": "qml/aglaia/graceful_killer.py",
    "content": "\"\"\"\nCode adapted from Stack Overflow answer https://stackoverflow.com/a/31464349/7146757\n\nThis class is used to process SIGTERM signal gracefully from within the neural network training.\n\"\"\"\n\nimport signal\n\nclass _GracefulKiller:\n    kill_now = False\n\n    def __init__(self):\n        signal.signal(signal.SIGINT, self.exit_gracefully)\n        signal.signal(signal.SIGTERM, self.exit_gracefully)\n\n    def exit_gracefully(self,signum, frame):\n        self.kill_now = True"
  },
  {
    "path": "qml/aglaia/np_symm_funct.py",
    "content": "# MIT License\n#\n# Copyright (c) 2018 Silvia Amabilino\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\n\n\"\"\"\nThis module contains an implementation of the symmetry functions used by Parkhill in the Tensormol paper:\nhttps://arxiv.org/pdf/1711.06385.pdf\nHere they are implemented with Numpy so that the Tensorflow implementation has something to be compared against.\n\"\"\"\n\nimport numpy as np\n\ndef distance(r1, r2):\n    \"\"\"\n    This function calculates the norm of two vectors.\n\n    :param r1: a numpy array of shape (n,)\n    :param r2: a numpy array of shape (n,)\n    :return: a scalar\n    \"\"\"\n    diff = r2-r1\n    return np.linalg.norm(diff)\n\ndef fc(r_ij, r_c):\n    \"\"\"\n    This function calculates the f_c term of the symmetry functions. r_ij is the distance between atom i and j. r_c is\n    the cut off distance.\n\n    :param r_ij: scalar\n    :param r_c: scalar\n    :return: sclar\n    \"\"\"\n    if r_ij < r_c:\n        f_c = 0.5 * (np.cos(np.pi * r_ij / r_c) + 1.0)\n    else:\n        f_c = 0.0\n    return f_c\n\ndef get_costheta(xyz_i, xyz_j, xyz_k):\n    \"\"\"\n    This function calculates the cosine of the angle in radiants between three points i, j and k. It requires the\n    cartesian coordinates of the three points.\n\n    :param xyz_i: numpy array of shape (3, )\n    :param xyz_j: numpy array of shape (3, )\n    :param xyz_k: numpy array of shape (3, )\n    :return: scalar\n    \"\"\"\n    r_ij = xyz_j - xyz_i\n    r_ik = xyz_k - xyz_i\n    numerator = np.dot(r_ij, r_ik)\n    denominator = np.linalg.norm(r_ij) * np.linalg.norm(r_ik)\n    costheta = numerator/denominator\n    return costheta\n\ndef acsf_rad(xyzs, Zs, elements, radial_cutoff, radial_rs, eta):\n    \"\"\"\n    This function calculates the radial part of the symmetry functions.\n\n    :param xyzs: cartesian coordinates of the atoms. Numpy array of shape (n_samples, n_atoms, 3)\n    :param Zs: atomic numpers of the atoms. Numpy array of shape (n_samples, n_atoms)\n    :param elements: array of all the atomic numbers present sorted in descending order. Numpy array of shape (n_elements, )\n    :param radial_cutoff: cut off length. scalar\n    :param radial_rs: list of all the radial Rs parameters. Numpy array of shape (n_rad_rs,)\n    :param eta: parameter. scalar.\n    :return: numpy array of shape (n_samples, n_atoms, n_rad_rs*n_elements)\n    \"\"\"\n    n_samples = xyzs.shape[0]\n    n_atoms = xyzs.shape[1]\n    n_rs = len(radial_rs)\n    n_elements = len(elements)\n\n    total_descriptor = []\n    for sample in range(n_samples):\n        sample_descriptor = []\n        for main_atom in range(n_atoms):\n            atom_descriptor = np.zeros((n_rs* n_elements,))\n            if Zs[sample][main_atom] == 0:\n                sample_descriptor.append(atom_descriptor)\n                continue\n            else:\n                for i, rs_value in enumerate(radial_rs):\n                    for neighb_atom in range(n_atoms):\n                        if main_atom == neighb_atom:\n                            continue\n                        elif Zs[sample][neighb_atom] == 0:\n                            continue\n                        else:\n                            r_ij = distance(xyzs[sample, main_atom, :], xyzs[sample, neighb_atom, :])\n                            cut_off_term = fc(r_ij, radial_cutoff)\n                            exponent_term = np.exp(-eta * (r_ij - rs_value) ** 2)\n                            g2_term = exponent_term * cut_off_term\n                            # Compare the current neighbouring atom to the list of possible neighbouring atoms and then\n                            # split the terms accordingly\n                            for j in range(len(elements)):\n                                if Zs[sample][neighb_atom] == elements[j]:\n                                    atom_descriptor[i * n_elements + j] += g2_term\n\n            sample_descriptor.append(atom_descriptor)\n        total_descriptor.append(sample_descriptor)\n\n    total_descriptor = np.asarray(total_descriptor)\n\n    return total_descriptor\n\ndef acsf_ang(xyzs, Zs, element_pairs, angular_cutoff, angular_rs, theta_s, zeta, eta):\n    \"\"\"\n    This function calculates the angular part of the symmetry functions.\n\n    :param xyzs: cartesian coordinates of the atoms. Numpy array of shape (n_samples, max_n_atoms, 3)\n    :param Zs: atomic numpers of the atoms. Numpy array of shape (n_samples, max_n_atoms)\n    :param element_pairs: array of all the possible pairs of atomic numbers, sorted in descending order. Numpy array of shape (n_element_pairs, 2)\n    :param angular_cutoff: cut off length. scalar\n    :param angular_rs: list of all the angular Rs parameters. Numpy array of shape (n_ang_rs,)\n    :param theta_s: list of all the thetas parameters. Numpy array of shape (n_thetas,)\n    :param zeta: parameter. scalar.\n    :param eta: parameter. scalar.\n    :return: numpy array of shape (n_samples, max_n_atoms, n_ang_rs*n_thetas*n_element_pairs)\n    \"\"\"\n    n_samples = xyzs.shape[0]\n    max_n_atoms = xyzs.shape[1]\n    n_rs = len(angular_rs)\n    n_theta = len(theta_s)\n    n_elements_pairs = len(element_pairs)\n\n    total_descriptor = []\n\n    for sample in range(n_samples):\n        sample_descriptor = []\n        for i in range(max_n_atoms):  # Loop over main atom\n            atom_descriptor = np.zeros((n_rs*n_theta*n_elements_pairs, ))\n            if Zs[sample][i] == 0:  # Making sure the main atom is not a dummy atom\n                sample_descriptor.append(atom_descriptor)\n                continue\n            else:\n                counter = 0\n                for rs_value in angular_rs:  # Loop over parameters\n                    for theta_value in theta_s:\n                        for j in range(max_n_atoms):  # Loop over 1st neighbour\n                            if j == i:\n                                continue\n                            elif Zs[sample][j] == 0:    # Making sure the neighbours are not dummy atoms\n                                continue\n                            for k in range(j+1, max_n_atoms):  # Loop over 2nd neighbour\n                                if k == j or k == i:\n                                    continue\n                                elif Zs[sample][k] == 0: # Making sure the neighbours are not dummy atoms\n                                    continue\n\n                                r_ij = distance(xyzs[sample, i, :], xyzs[sample, j, :])\n                                r_ik = distance(xyzs[sample, i, :], xyzs[sample, k, :])\n                                cos_theta_ijk = get_costheta(xyzs[sample, i, :], xyzs[sample, j, :], xyzs[sample, k, :])\n                                theta_ijk = np.arccos(cos_theta_ijk)\n\n                                term_1 = np.power((1.0 + np.cos(theta_ijk - theta_value))/2.0, zeta)\n                                term_2 = np.exp(- eta * np.power(0.5*(r_ij + r_ik) - rs_value, 2))\n                                term_3 = fc(r_ij, angular_cutoff) * fc(r_ik, angular_cutoff)\n                                g_term = term_1 * term_2 * term_3 * 2.0\n                                # Compare the pair of neighbours to all the possible element pairs, then summ accordingly\n                                current_pair = np.flip(np.sort([Zs[sample][j], Zs[sample][k]]), axis=0)     # Sorting the pair in descending order\n                                for m, pair in enumerate(element_pairs):\n                                    if np.all(current_pair == pair):\n                                        atom_descriptor[counter * n_elements_pairs + m] += g_term\n                        counter += 1\n\n            sample_descriptor.append(atom_descriptor)\n        total_descriptor.append(sample_descriptor)\n\n    return np.asarray(total_descriptor)\n\ndef generate_acsf_np(xyzs, Zs, elements, element_pairs, rcut, acut, nRs2,\n                     nRs3, nTs, zeta, eta, bin_min):\n    \"\"\"\n    This function calculates the symmetry functions used in the tensormol paper.\n\n    :param xyzs: cartesian coordinates of the atoms. Numpy array of shape (n_samples, n_atoms, 3)\n    :param Zs: atomic numpers of the atoms. Numpy array of shape (n_samples, n_atoms)\n    :param elements: array of all the atomic numbers present sorted in descending order. Numpy array of shape (n_elements, )\n    :param element_pairs: array of all the possible pairs of atomic numbers, sorted in descending order. Numpy array of shape (n_element_pairs, 2)\n    :param radial_cutoff: cut off length for radial part. scalar\n    :param angular_cutoff: cut off length for angular part. scalar\n    :param radial_rs: list of all the radial Rs parameters. Numpy array of shape (n_rad_rs,)\n    :param angular_rs: list of all the angular Rs parameters. Numpy array of shape (n_ang_rs,)\n    :param theta_s: list of all the thetas parameters. Numpy array of shape (n_thetas,)\n    :param zeta: parameter. scalar.\n    :param eta: parameter. scalar.\n    :param bin_min: value at which to start the binning of the distances\n    :return: numpy array of shape (n_samples, n_atoms, n_rad_rs*n_elements + n_ang_rs*n_thetas*n_element_pairs)\n    \"\"\"\n\n    radial_rs = np.linspace(bin_min, rcut, nRs2)\n    angular_rs = np.linspace(bin_min, acut, nRs3)\n    theta_s = np.linspace(0, np.pi, nTs)\n\n    rad_term = acsf_rad(xyzs, Zs, elements, rcut, radial_rs, eta)\n    ang_term = acsf_ang(xyzs, Zs, element_pairs, acut, angular_rs, theta_s, zeta, eta)\n\n    acsf = np.concatenate((rad_term, ang_term), axis=-1)\n\n    return acsf\n"
  },
  {
    "path": "qml/aglaia/placeholder.py",
    "content": "# MIT License\n#\n# Copyright (c) 2018 Silvia Amabilino, Lars Andersen Bratholm\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n#\n#   fit forces\n#        # Placeholders for the input/output data\n#        #with tf.name_scope('Data'):\n#        #    tf_input = tf.placeholder(tf.float32, [None, self.n_coord], name=\"Coordinates\")\n#        #    tf_output= tf.placeholder(tf.float32, [None, self.n_coord + 1], name=\"Energy_forces\")\n#\n#        # Making the descriptor from the Cartesian coordinates\n#        #with tf.name_scope('Descriptor'):\n#        #    X_des = self.available_descriptors[self.descriptor](in_data, n_atoms=self.n_atoms)\n#\n#        # Number of features in the descriptor\n#        #self.n_features = int(self.n_atoms * (self.n_atoms - 1) * 0.5)\n#\n#        # Randomly initialisation of the weights and biases\n#        #with tf.name_scope('weights'):\n#        #    weights, biases = self.__generate_weights(n_out=(1+3*self.n_atoms))\n#\n#        #    # Log weights for tensorboard\n#        #    if self.tensorboard:\n#        #        tf.summary.histogram(\"weights_in\", weights[0])\n#        #        for ii in range(len(self.hidden_layer_sizes) - 1):\n#        #            tf.summary.histogram(\"weights_hidden\", weights[ii + 1])\n#        #        tf.summary.histogram(\"weights_out\", weights[-1])\n#\n#\n#        # Calculating the output of the neural net\n#        #with tf.name_scope('model'):\n#        #    out_NN = self.modelNN(X_des, weights, biases)\n#\n#        # Obtaining the derivative of the neural net energy wrt cartesian coordinates\n#        #with tf.name_scope('grad_ene'):\n#        #    ene_NN = tf.slice(out_NN,begin=[0,0], size=[-1,1], name='ene_NN')\n#        #    grad_ene_NN = tf.gradients(ene_NN, in_data, name='dEne_dr')[0] * (-1)\n#\n#        # Calculating the cost function\n#        #with tf.name_scope('cost_funct'):\n#        #    err_ene_force = tf.square(tf.subtract(out_NN, out_data), name='err2_ene_force')\n#        #    err_grad = tf.square(tf.subtract(tf.slice(out_data, begin=[0,1], size=[-1,-1]), grad_ene_NN), name='err2_grad')\n#\n#        #    cost_ene_force = tf.reduce_mean(err_ene_force, name='cost_ene_force')\n#        #    cost_grad = tf.reduce_mean(err_grad, name='cost_grad')\n#\n#        #    reg_term = self.__reg_term(weights)\n#\n#        #    cost = cost_ene_force + self.alpha_grad*cost_grad + self.alpha_reg * reg_term\n#\n#        # Training the network\n#        #optimizer = tf.train.AdamOptimizer(learning_rate=self.learning_rate_init).minimize(cost)\n#\n#        #if self.tensorboard:\n#        #    cost_summary = tf.summary.scalar('cost', cost)\n#\n#        # Initialisation of the variables\n#        #init = tf.global_variables_initializer()\n#        #if self.tensorboard:\n#        #    merged_summary = tf.summary.merge_all()\n#        #    options = tf.RunOptions()\n#        #    options.output_partition_graphs = True\n#        #    options.trace_level = tf.RunOptions.SOFTWARE_TRACE\n#        #    run_metadata = tf.RunMetadata()\n#\n#        # Running the graph\n#        #with tf.Session() as sess:\n#        #    if self.tensorboard:\n#        #        summary_writer = tf.summary.FileWriter(logdir=self.board_dir,graph=sess.graph)\n#        #    sess.run(init)\n#\n#        #    for iter in range(self.max_iter):\n#        #        # This is the total number of batches in which the training set is divided\n#        #        n_batches = int(self.n_samples / self.batch_size)\n#        #        # This will be used to calculate the average cost per iteration\n#        #        avg_cost = 0\n#        #        # Learning over the batches of data\n#        #        for i in range(n_batches):\n#        #            batch_x = X[i * self.batch_size:(i + 1) * self.batch_size, :]\n#        #            batch_y = y[i * self.batch_size:(i + 1) * self.batch_size, :]\n#        #            opt, c = sess.run([optimizer, cost], feed_dict={in_data: batch_x, out_data: batch_y})\n#        #            avg_cost += c / n_batches\n#\n#        #            if self.tensorboard:\n#        #                if iter % self.print_step == 0:\n#        #                    # The options flag is needed to obtain profiling information\n#        #                    summary = sess.run(merged_summary, feed_dict={in_data: batch_x, out_data: batch_y}, options=options, run_metadata=run_metadata)\n#        #                    summary_writer.add_summary(summary, iter)\n#        #                    summary_writer.add_run_metadata(run_metadata, 'iteration %d batch %d' % (iter, i))\n#\n#        #        self.trainCost.append(avg_cost)\n#\n#        #    # Saving the weights for later re-use\n#        #    self.all_weights = []\n#        #    self.all_biases = []\n#        #    for ii in range(len(weights)):\n#        #        self.all_weights.append(sess.run(weights[ii]))\n#        #        self.all_biases.append(sess.run(biases[ii]))\n#\n#\n#    def save(self, path):\n#        \"\"\"\n#        Stores a .meta, .index, .data_0000-0001 and a check point file, which can be used to restore\n#        the trained model.\n#\n#        :param path: Path of directory where files are stored. The path is assumed to be absolute\n#                     unless there are no forward slashes (/) in the path name.\n#        :type path: string\n#        \"\"\"\n#\n#        if self.is_trained == False:\n#            raise Exception(\"The fit function has not been called yet, so the model can't be saved.\")\n#\n#        # Creating a new graph\n#        model_graph = tf.Graph()\n#\n#        with model_graph.as_default():\n#            # Making the placeholder for the data\n#            xyz_test = tf.placeholder(tf.float32, [None, self.n_coord], name=\"Cartesian_coord\")\n#\n#            # Making the descriptor from the Cartesian coordinates\n#            X_des = self.available_descriptors[self.descriptor](xyz_test, n_atoms=self.n_atoms)\n#\n#            # Setting up the trained weights\n#            weights = []\n#            biases = []\n#\n#            for ii in range(len(self.all_weights)):\n#                weights.append(tf.Variable(self.all_weights[ii], name=\"weights_restore\"))\n#                biases.append(tf.Variable(self.all_biases[ii], name=\"biases_restore\"))\n#\n#            # Calculating the ouputs\n#            out_NN = self.modelNN(X_des, weights, biases)\n#\n#            init = tf.global_variables_initializer()\n#\n#            # Object needed to save the model\n#            all_saver = tf.train.Saver(save_relative_paths=True)\n#\n#            with tf.Session() as sess:\n#                sess.run(init)\n#\n#                # Saving the graph\n#                all_saver.save(sess, dir)\n#\n#    def load_NN(self, dir):\n#        \"\"\"\n#        Function that loads a trained estimator.\n#\n#        :dir: directory where the .meta, .index, .data_0000-0001 and check point files have been saved.\n#        \"\"\"\n#\n#        # Inserting the weights into the model\n#        with tf.Session() as sess:\n#            # Loading a saved graph\n#            file = dir + \".meta\"\n#            saver = tf.train.import_meta_graph(file)\n#\n#            # The model is loaded in the default graph\n#            graph = tf.get_default_graph()\n#\n#            # Loading the graph of out_NN\n#            self.out_NN = graph.get_tensor_by_name(\"output_node:0\")\n#            self.in_data = graph.get_tensor_by_name(\"Cartesian_coord:0\")\n#\n#            saver.restore(sess, dir)\n#            sess.run(tf.global_variables_initializer())\n#\n#        self.loadedModel = True\n"
  },
  {
    "path": "qml/aglaia/symm_funct.py",
    "content": "# MIT License\n#\n# Copyright (c) 2018 Silvia Amabilino\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\n\n\"\"\"\nThis module contains an implementation of the the symmetry functions used in the Parkhill paper https://arxiv.org/pdf/1711.06385.pdf.\nThis implementation is different. It works for both data sets where all the molecules are the same but in different configurations and\nfor datasets with all different molecules.\n\nNote: it is all in single precision.\n\"\"\"\n\nimport tensorflow as tf\nimport numpy as np\n\ndef acsf_rad(xyzs, Zs, radial_cutoff, radial_rs, eta):\n    \"\"\"\n    This does the radial part of the symmetry function (G2 function in Behler's papers). It works only for datasets where\n    all samples are the same molecule but in different configurations.\n\n    :param xyzs: Coordinates of each atom in each data sample\n    :type xyzs: tf tensor of shape (n_samples, n_atoms, 3)\n    :param Zs: Atomic number of each atom in each data sample\n    :type Zs: tf tensor of shape (n_samples, n_atoms)\n    :param radial_cutoff: cut off used in the radial term\n    :type radial_cutoff: scalar tensor\n    :param radial_rs:  R_s values\n    :type radial_rs: tf tensor of shape (n_rs,)\n    :param eta: parameter in the radial term\n    :type eta: tf scalar\n\n    :return: pre-sum radial term\n    :rtype: tf tensor of shape (n_samples, n_atoms, n_atoms, n_rs)\n    \"\"\"\n\n    # Calculating the distance matrix between the atoms of each sample\n    with tf.name_scope(\"Distances\"):\n        dxyzs = tf.expand_dims(xyzs, axis=2) - tf.expand_dims(xyzs, axis=1)\n        dist_tensor = tf.cast(tf.norm(dxyzs+1.e-16, axis=3), dtype=tf.float32)  # (n_samples, n_atoms, n_atoms)\n\n    # Indices of terms that need to be zero (diagonal elements)\n    mask_0 = tf.zeros(tf.shape(dist_tensor))\n    mask_1 = tf.ones(tf.shape(Zs))\n    where_eq_idx = tf.cast(tf.matrix_set_diag(mask_0, mask_1), dtype=tf.bool)\n\n    # Calculating the exponential term\n    with tf.name_scope(\"Exponential_term\"):\n        expanded_rs = tf.expand_dims(tf.expand_dims(tf.expand_dims(radial_rs, axis=0), axis=0), axis=0) # (1, 1, 1, n_rs)\n        expanded_dist = tf.expand_dims(dist_tensor, axis=-1) # (n_samples, n_atoms, n_atoms, 1)\n        exponent = - eta * tf.square(tf.subtract(expanded_dist, expanded_rs))\n        exp_term = tf.exp(exponent) # (n_samples, n_atoms, n_atoms, n_rs)\n\n    # Calculating the fc terms\n    with tf.name_scope(\"fc_term\"):\n        # Finding where the distances are less than the cutoff\n        where_less_cutoff = tf.less(dist_tensor, radial_cutoff)\n        # Calculating all of the fc function terms\n        fc = 0.5 * (tf.cos(3.14159265359 * dist_tensor / radial_cutoff) + 1.0)\n        # Setting to zero the terms where the distance is larger than the cutoff\n        zeros = tf.zeros(tf.shape(dist_tensor), dtype=tf.float32)\n        cut_off_fc = tf.where(where_less_cutoff, fc, zeros)  # (n_samples, n_atoms, n_atoms)\n        # Cleaning up diagonal terms\n        clean_fc_term = tf.where(where_eq_idx, zeros, cut_off_fc)\n        # Cleaning up dummy atoms terms\n        dummy_atoms = tf.logical_not(tf.equal(Zs, tf.constant(0, dtype=tf.int32)))  # False where there are dummy atoms\n        dummy_mask = tf.logical_and(tf.expand_dims(dummy_atoms, axis=1), tf.expand_dims(dummy_atoms, axis=-1))\n        cleaner_fc_term = tf.where(dummy_mask, clean_fc_term, zeros)\n\n        # Multiplying exponential and fc terms\n        expanded_fc = tf.expand_dims(cleaner_fc_term, axis=-1) # (n_samples, n_atoms, n_atoms, 1)\n\n    with tf.name_scope(\"Rad_term\"):\n        presum_term = tf.multiply(expanded_fc, exp_term) # (n_samples, n_atoms, n_atoms, n_rs)\n\n    return presum_term\n\ndef acsf_ang(xyzs, Zs, angular_cutoff, angular_rs, theta_s, zeta, eta):\n    \"\"\"\n    This does the angular part of the symmetry function as mentioned here: https://arxiv.org/pdf/1711.06385.pdf\n    It only works for systems where all the samples are the same molecule but in different configurations.\n\n    :param xyzs:  Coordinates of each atom in each data sample\n    :type xyzs: tf tensor of shape (n_samples, n_atoms, 3)\n    :param Zs:  Atomic number of each atom in each data sample\n    :type Zs: tf tensor of shape (n_samples, n_atoms)\n    :param angular_cutoff: cut off used in the angular term\n    :type angular_cutoff: scalar tensor\n    :param angular_rs:  angular R_s values\n    :type angular_rs: tf tensor of shape (n_ang_rs,)\n    :param theta_s: angular theta_s values\n    :type theta_s: tf tensor of shape (n_thetas,)\n    :param zeta: parameter in the angular term\n    :type zeta: tf tensor of shape (1,)\n    :param eta: parameter in the angular term\n    :type eta: tf tensor of shape (1,)\n\n    :return: pre-sum angular term\n    :rtype: tf tensor of shape (n_samples, n_atoms, n_atoms, n_atoms, n_ang_rs * n_thetas)\n    \"\"\"\n\n    # Finding the R_ij + R_ik term\n    with tf.name_scope(\"Sum_distances\"):\n        dxyzs = tf.expand_dims(xyzs, axis=2) - tf.expand_dims(xyzs, axis=1)\n        dist_tensor = tf.cast(tf.norm(dxyzs+1.e-16, axis=3), dtype=tf.float32)  # (n_samples, n_atoms, n_atoms)\n\n        # This is the tensor where element sum_dist_tensor[0,1,2,3] is the R_12 + R_13 in the 0th data sample\n        sum_dist_tensor = tf.expand_dims(dist_tensor, axis=3) + tf.expand_dims(dist_tensor,\n                                                                           axis=2)  # (n_samples, n_atoms, n_atoms, n_atoms)\n\n    # Problem with the above tensor: we still have the R_ii + R_ik distances which are non zero and could be summed\n    # These need to be set to zero\n    n_atoms = Zs.get_shape().as_list()[1]\n\n    zarray = np.zeros((n_atoms, n_atoms, n_atoms))\n\n    for i in range(n_atoms):\n        for j in range(n_atoms):\n            for k in range(n_atoms):\n                if i == j or i == k or j == k:\n                    zarray[i, j, k] = 1\n\n    # Make a bool tensor of the indices\n    where_eq_idx = tf.tile(tf.expand_dims(tf.convert_to_tensor(zarray, dtype=tf.bool), axis=0),\n                           multiples=[tf.shape(sum_dist_tensor)[0], 1, 1, 1])\n\n    # For all the elements that are true in where_eq_idx, turn the elements of sum_dist_tensor to zero\n    zeros_1 = tf.zeros(tf.shape(sum_dist_tensor), dtype=tf.float32)\n\n    # Now finding the fc terms\n    with tf.name_scope(\"Fc_term\"):\n        # 1. Find where Rij and Rik are < cutoff\n        where_less_cutoff = tf.less(dist_tensor, angular_cutoff)\n        # 2. Calculate the fc on the Rij and Rik tensors\n        fc_1 = 0.5 * (tf.cos(3.14159265359 * dist_tensor / angular_cutoff) + 1.0)\n        # 3. Apply the mask calculated in 1.  to zero the values for where the distances are > than the cutoff\n        zeros_2 = tf.zeros(tf.shape(dist_tensor), dtype=tf.float32)\n        cut_off_fc = tf.where(where_less_cutoff, fc_1, zeros_2)  # (n_samples, n_atoms, n_atoms)\n        # 4. Multiply the two tensors elementwise\n        fc_term = tf.multiply(tf.expand_dims(cut_off_fc, axis=3),\n                              tf.expand_dims(cut_off_fc, axis=2))  # (n_samples,  n_atoms, n_atoms, n_atoms)\n        # 5. Cleaning up the terms that should be zero because there are equal indices\n        clean_fc_term = tf.where(where_eq_idx, zeros_1, fc_term)\n        # 6. Cleaning up the terms due to the dummy atoms\n        dummy_atoms = tf.logical_not(tf.equal(Zs, tf.constant(0, dtype=tf.int32)))  # False where there are dummy atoms\n        dummy_mask_2d = tf.logical_and(tf.expand_dims(dummy_atoms, axis=1), tf.expand_dims(dummy_atoms, axis=-1))\n        dummy_mask_3d = tf.logical_and(tf.expand_dims(dummy_mask_2d, axis=1), tf.expand_dims(tf.expand_dims(dummy_atoms, axis=-1), axis=-1))\n        cleaner_fc_term = tf.where(dummy_mask_3d, clean_fc_term, zeros_1)\n\n\n    # Now finding the theta_ijk term\n    with tf.name_scope(\"Theta\"):\n        # Doing the dot products of all the possible vectors\n        dots_dxyzs = tf.cast(tf.reduce_sum(tf.multiply(tf.expand_dims(dxyzs, axis=3), tf.expand_dims(dxyzs, axis=2)),\n                                   axis=4), dtype=tf.float32)  # (n_samples,  n_atoms, n_atoms, n_atoms)\n\n        # Doing the products of the magnitudes\n        dist_prod = tf.multiply(tf.expand_dims(dist_tensor, axis=3),\n                                tf.expand_dims(dist_tensor, axis=2))  # (n_samples,  n_atoms, n_atoms, n_atoms)\n        # Dividing the dot products by the magnitudes to obtain cos theta\n        cos_theta = tf.divide(dots_dxyzs, dist_prod)\n        # Taking care of the values that due numerical error are just above 1.0 or below -1.0\n        cut_cos_theta = tf.clip_by_value(cos_theta, tf.constant(-1.0 + 1.0e-7), tf.constant(1.0 - 1.0e-7))\n        # Applying arc cos to find the theta value\n        theta = tf.acos(cut_cos_theta)  # (n_samples,  n_atoms, n_atoms, n_atoms)\n        # Removing the NaNs created by dividing by zero\n        clean_theta = tf.where(where_eq_idx, zeros_1, theta)\n        # cleaning up NaNs due by dummy atoms\n        dummy_atoms = tf.logical_not(tf.equal(Zs, tf.constant(0, dtype=tf.int32)))  # False where there are dummy atoms\n        dummy_mask_2d = tf.logical_and(tf.expand_dims(dummy_atoms, axis=1), tf.expand_dims(dummy_atoms, axis=-1))\n        dummy_mask_3d = tf.logical_and(tf.expand_dims(dummy_mask_2d, axis=1),\n                                      tf.expand_dims(tf.expand_dims(dummy_atoms, axis=-1), axis=-1))\n        cleaner_theta = tf.where(dummy_mask_3d, clean_theta, zeros_1)\n\n    # Finding the (0.5 * clean_sum_dist - R_s) term\n    with tf.name_scope(\"Exp_term\"):\n        # Augmenting the dims of angular_rs\n        expanded_rs = tf.expand_dims(tf.expand_dims(tf.expand_dims(tf.expand_dims(angular_rs, axis=0), axis=0), axis=0),\n                                     axis=0)  # (1, 1, 1, 1, n_rs)\n        # Augmenting the dim of clean_sum_dist *0.5\n        # expanded_sum = tf.expand_dims(clean_sum_dist * 0.5, axis=-1)\n        expanded_sum = tf.expand_dims(sum_dist_tensor * 0.5, axis=-1)\n        # Combining them\n        brac_term = tf.subtract(expanded_sum, expanded_rs)\n        # Finally making the exponential term\n        exponent = - eta * tf.square(brac_term)\n        exp_term = tf.exp(exponent)  # (n_samples,  n_atoms, n_atoms, n_atoms, n_rs)\n\n    # Finding the cos(theta - theta_s) term\n    with tf.name_scope(\"Cos_term\"):\n        # Augmenting the dimensions of theta_s\n        expanded_theta_s = tf.expand_dims(tf.expand_dims(tf.expand_dims(tf.expand_dims(theta_s, axis=0), axis=0), axis=0),\n                                          axis=0)\n        # Augmenting the dimensions of theta\n        expanded_theta = tf.expand_dims(cleaner_theta, axis=-1)\n        # Subtracting them and do the cos\n        cos_theta_term = tf.cos(\n            tf.subtract(expanded_theta, expanded_theta_s))  # (n_samples,  n_atoms, n_atoms, n_atoms, n_theta_s)\n        # Make the whole cos term  of the sum of shape (n_samples,  n_atoms, n_atoms, n_atoms, n_theta_s)\n        cos_term = tf.pow(tf.divide(tf.add(tf.ones(tf.shape(cos_theta_term), dtype=tf.float32), cos_theta_term),\n                                    tf.constant(2, dtype=tf.float32)), zeta)\n        # cos_term = tf.pow(tf.add(tf.ones(tf.shape(cos_theta_term), dtype=tf.float32), cos_theta_term),\n        #                   zeta)  # (n_samples,  n_atoms, n_atoms, n_atoms, n_theta_s)\n\n    # Final product of terms inside the sum time by 2^(1-zeta)\n    expanded_fc = tf.expand_dims(tf.expand_dims(cleaner_fc_term, axis=-1), axis=-1, name=\"Expanded_fc\")\n    expanded_cos = tf.expand_dims(cos_term, axis=-2, name=\"Expanded_cos\")\n    expanded_exp = tf.expand_dims(exp_term, axis=-1, name=\"Expanded_exp\")\n\n    const = tf.constant(2.0, dtype=tf.float32)\n\n    with tf.name_scope(\"Ang_term\"):\n        prod_of_terms = const * tf.multiply(tf.multiply(expanded_cos, expanded_exp),\n                                            expanded_fc)  # (n_samples,  n_atoms, n_atoms, n_atoms, n_rs, n_theta_s)\n\n        # Reshaping to shape (n_samples,  n_atoms, n_atoms, n_atoms, n_rs*n_theta_s)\n        presum_term = tf.reshape(prod_of_terms,\n                                 [tf.shape(prod_of_terms)[0], n_atoms, n_atoms, n_atoms,\n                                  theta_s.shape[0] * angular_rs.shape[0]])\n\n    return presum_term\n\ndef sum_rad(pre_sum, Zs, elements_list, radial_rs):\n    \"\"\"\n    Sum of the terms in the radial part of the symmetry function. The terms corresponding to the same neighbour identity\n    are summed together.\n\n    :param pre_sum: pre-sum radial term\n    :type pre_sum: tf tensor of shape (n_samples, n_atoms, n_atoms, n_rs)\n    :param Zs: Atomic number of each atom in each data sample\n    :type Zs: tf tensor of shape (n_samples, n_atoms)\n    :param elements_list: unique atoms in all of the samples\n    :type elements_list: np.array of shape (n_elements,)\n    :param radial_rs: radial R_s values\n    :type radial_rs: tf tensor of shape (n_rad_rs,)\n\n    :return: the radial term\n    :rtype: tf tensor of shape (n_samples, n_atoms, n_rad_rd * n_elements)\n    \"\"\"\n    n_atoms = Zs.get_shape().as_list()[1]\n    n_elements = len(elements_list)\n    n_rs = radial_rs.get_shape().as_list()[0]\n\n    ## Making a matrix of all the possible neighbouring atoms\n    # No need to clean up diagonal elements because they are already set to zero in the presum term\n    neighb_atoms = tf.tile(tf.expand_dims(tf.expand_dims(Zs, axis=1), axis=-1),\n                           multiples=[1, n_atoms, 1, n_rs])  # (n_samples, n_atoms, n_atoms, n_rs)\n    zeros = tf.zeros(tf.shape(pre_sum), dtype=tf.float32)\n\n    # Looping over all the possible elements in the system and extracting the relevant terms from the pre_sum term\n    pre_sum_terms = []\n\n    for i in range(n_elements):\n        element = tf.constant(elements_list[i], dtype=tf.int32)\n        equal_elements = tf.equal(neighb_atoms, element)\n        slice_presum = tf.where(equal_elements, pre_sum, zeros)\n        slice_sum = tf.reduce_sum(slice_presum, axis=[2])\n        pre_sum_terms.append(slice_sum)\n\n    # Concatenating the extracted terms.\n    final_term = tf.concat(pre_sum_terms, axis=-1, name=\"sum_rad\")\n\n    # Cleaning up the dummy atoms descriptors\n    dummy_atoms = tf.logical_not(tf.equal(Zs, tf.constant(0, dtype=tf.int32)))  # False where there are dummy atoms\n    mask = tf.tile(tf.expand_dims(dummy_atoms, axis=-1), multiples=[1, 1, n_elements*n_rs])\n    # clean_final_term = tf.where(mask, final_term, tf.zeros(final_term.shape, dtype=tf.float32))\n    clean_final_term = tf.where(mask, final_term, tf.zeros(tf.shape(final_term), dtype=tf.float32))\n\n    return clean_final_term\n\ndef sum_ang(pre_sumterm, Zs, element_pairs_list, angular_rs, theta_s):\n    \"\"\"\n    This function does the sum of the terms in the radial part of the symmetry function. Three body interactions where\n    the two neighbours are the same elements are summed together.\n\n    :param pre_sumterm: pre-sum angular term\n    :type pre_sumterm: tf tensor of shape (n_samples, n_atoms, n_ang_rs * n_thetas)\n    :param Zs: Atomic number of each atom in each data sample\n    :type Zs: tf tensor of shape (n_samples, n_atoms)\n    :param element_pairs_list: list of all the atom element pairs\n    :type element_pairs_list: np array of shape (n_elementpairs, 2)\n    :param angular_rs: angular R_s values\n    :type angular_rs: tf tensor of shape (n_ang_rs,)\n    :param theta_s: angular theta_s values\n    :type theta_s: tf tensor of shape (n_thetas,)\n\n    :return: the angular term\n    :rtype: tf tensor of shape (n_samples, n_atoms, n_ang_rs * n_thetas * n_elementpairs)\n    \"\"\"\n\n    n_atoms = Zs.get_shape().as_list()[1]\n    n_pairs = len(element_pairs_list)\n    n_rs = angular_rs.get_shape().as_list()[0]\n    n_thetas = theta_s.get_shape().as_list()[0]\n\n    # Making the pair matrix\n    Zs_exp_1 = tf.expand_dims(tf.tile(tf.expand_dims(Zs, axis=1), multiples=[1, n_atoms, 1]), axis=-1)\n    Zs_exp_2 = tf.expand_dims(tf.tile(tf.expand_dims(Zs, axis=-1), multiples=[1, 1, n_atoms]), axis=-1)\n    neighb_pairs = tf.concat([Zs_exp_1, Zs_exp_2], axis=-1)  # (n_samples, n_atoms, n_atoms, 2)\n\n    # Cleaning up diagonal elements\n    zarray = np.zeros((n_atoms, n_atoms, 2))\n\n    for i in range(n_atoms):\n        zarray[i, i, :] = 1\n\n    # Make a bool tensor of the indices\n    where_eq_idx = tf.tile(tf.expand_dims(tf.convert_to_tensor(zarray, dtype=tf.bool), axis=0),\n                           multiples=[tf.shape(Zs)[0], 1, 1, 1]) # (n_samples, n_atoms, n_atoms, 2)\n\n    zeros = tf.zeros(tf.shape(neighb_pairs), dtype=tf.int32)\n    clean_pairs = tf.where(where_eq_idx, zeros, neighb_pairs)\n\n    # Sorting the pairs in descending order so that for example pair [7, 1] is the same as [1, 7]\n    sorted_pairs, _ = tf.nn.top_k(clean_pairs, k=2, sorted=True)  # (n_samples, n_atoms, n_atoms, 2)\n\n    # Preparing to clean the sorted pairs from where there will be self interactions in the three-body-terms\n    oarray = np.ones((n_atoms, n_atoms, n_atoms))\n\n    for i in range(n_atoms):\n        for j in range(n_atoms):\n            for k in range(n_atoms):\n                if i == j or i == k or j == k:\n                    oarray[i, j, k] = 0\n\n    # Make a bool tensor of the indices\n    where_self_int = tf.tile(tf.expand_dims(tf.convert_to_tensor(oarray, dtype=tf.bool), axis=0),\n                       multiples=[tf.shape(Zs)[0], 1, 1, 1]) # (n_samples, n_atoms, n_atoms, n_atoms)\n\n    exp_self_int = tf.expand_dims(where_self_int, axis=-1)  # (n_samples, n_atoms, n_atoms, n_atoms, 1)\n\n    zeros_large = tf.zeros(tf.shape(pre_sumterm), dtype=tf.float32, name=\"zero_large\")\n    presum_terms = []\n\n    with tf.name_scope(\"Extract\"):\n        for i in range(n_pairs):\n            # Making a tensor where all the elements are the pair under consideration\n            pair = tf.constant(element_pairs_list[i], dtype=tf.int32)\n            expanded_pair = tf.tile(\n                tf.expand_dims(tf.expand_dims(tf.expand_dims(pair, axis=0), axis=0), axis=0),\n                multiples=[tf.shape(Zs)[0], n_atoms, n_atoms, 1], name=\"expand_pair\")  # (n_samples, n_atoms, n_atoms, 2)\n            # Comparing which neighbour pairs correspond to the pair under consideration\n            equal_pair_mix = tf.equal(expanded_pair, sorted_pairs)\n            equal_pair_split1, equal_pair_split2 = tf.split(equal_pair_mix, 2, axis=-1)\n            equal_pair = tf.tile(tf.expand_dims(tf.logical_and(equal_pair_split1, equal_pair_split2), axis=[1]),\n                                 multiples=[1, n_atoms, 1, 1, 1])  # (n_samples, n_atoms, n_atoms, n_atoms, 1)\n            # Removing the pairs where the same atom is present more than once\n            int_to_keep = tf.logical_and(equal_pair, exp_self_int)\n            exp_int_to_keep = tf.tile(int_to_keep, multiples=[1, 1, 1, 1, n_rs * n_thetas])\n            # Extracting the terms that correspond to the pair under consideration\n            slice_presum = tf.where(exp_int_to_keep, pre_sumterm, zeros_large, name=\"sl_pr_s\")\n            slice_sum = 0.5 * tf.reduce_sum(slice_presum, axis=[2, 3], name=\"sum_ang\")\n            presum_terms.append(slice_sum)\n\n    # Concatenating all of the terms corresponding to different pair neighbours\n    final_term = tf.concat(presum_terms, axis=-1, name=\"concat_presum\")\n\n    # Cleaning up the dummy atoms descriptors\n    dummy_atoms = tf.logical_not(tf.equal(Zs, tf.constant(0, dtype=tf.int32)))  # False where there are dummy atoms\n    mask = tf.tile(tf.expand_dims(dummy_atoms, axis=-1), multiples=[1, 1, n_thetas * n_rs * n_pairs])\n    clean_final_term = tf.where(mask, final_term, tf.zeros(tf.shape(final_term)))\n\n    return clean_final_term\n\ndef generate_acsf_tf(xyzs, Zs, elements, element_pairs, rcut, acut,\n                     nRs2, nRs3, nTs, zeta, eta, bin_min):\n    \"\"\"\n    This function generates the atom centred symmetry function as used in the Tensormol paper. Currently only tested for\n    single systems with many conformations. It requires the coordinates of all the atoms in each data sample, the atomic\n    charges for each atom (in the same order as the xyz), the overall elements and overall element pairs. Then it\n    requires the parameters for the ACSF that are used in the Tensormol paper: https://arxiv.org/pdf/1711.06385.pdf\n\n    :param xyzs: Coordinates of each atom in each data sample\n    :type xyzs: tensor of shape (n_samples, n_atoms, 3)\n    :param Zs: Atomic number of each atom in each data sample\n    :type Zs: tensor of shape (n_samples, n_atoms)\n    :param elements: unique atoms in all of the samples\n    :type elements: np.array of shape (n_elements,)\n    :param element_pairs: list of all the atom element pairs\n    :type element_pairs: np.array of shape (n_elementpairs, 2)\n    :param rcut: radial cut off length\n    :type rcut: scalar float\n    :param acut: angular cut off length\n    :type acut: scalar float\n    :param nRs2: number of distance bins to use in the radial term\n    :type nRs2: positive integer\n    :param nRs3: number of distance bins to use in the angular term\n    :type nRs3: positive integer\n    :param nTs: number of angle bins to use in the angular term\n    :type nTs: positive integer\n    :param zeta: parameter in the cosine term\n    :type zeta: scalar float\n    :param eta: parameter in the exponential terms\n    :type eta: scalar float\n    :param bin_min: the value at which to start binning the distances\n    :type bin_min: positive float\n\n    :return: the atom centred symmetry functions\n    :rtype: a tf tensor of shape a tf tensor of shape (n_samples, n_atoms, nRs2 * n_elements + nRs3 * nTs * n_elementpairs)\n    \"\"\"\n\n    radial_rs = np.linspace(bin_min, rcut, nRs2)\n    angular_rs = np.linspace(bin_min, acut, nRs3)\n    theta_s = np.linspace(0, np.pi, nTs)\n\n    with tf.name_scope(\"acsf_params\"):\n        rad_cutoff = tf.constant(rcut, dtype=tf.float32)\n        ang_cutoff = tf.constant(acut, dtype=tf.float32)\n        rad_rs = tf.constant(radial_rs, dtype=tf.float32)\n        ang_rs = tf.constant(angular_rs, dtype=tf.float32)\n        theta_s = tf.constant(theta_s, dtype=tf.float32)\n        zeta_tf = tf.constant(zeta, dtype=tf.float32)\n        eta_tf = tf.constant(eta, dtype=tf.float32)\n\n    ##  Calculating the radial part of the symmetry function\n    # First obtaining all the terms in the sum\n    with tf.name_scope(\"Radial_part\"):\n        pre_sum_rad = acsf_rad(xyzs, Zs, rad_cutoff, rad_rs, eta_tf)  # (n_samples, n_atoms, n_atoms, n_rad_rs)\n    with tf.name_scope(\"Sum_rad\"):\n        # Then summing based on the identity of the atoms interacting\n        rad_term = sum_rad(pre_sum_rad, Zs, elements, rad_rs) # (n_samples, n_atoms, n_rad_rs*n_elements)\n\n    ## Calculating the angular part of the symmetry function\n    # First obtaining all the terms in the sum\n    with tf.name_scope(\"Angular_part\"):\n        pre_sum_ang = acsf_ang(xyzs, Zs, ang_cutoff, ang_rs, theta_s, zeta_tf, eta_tf) # (n_samples, n_atoms, n_atoms, n_atoms, n_thetas * n_ang_rs)\n    with tf.name_scope(\"Sum_ang\"):\n        # Then doing the sum based on the neighbrouing pair identity\n        ang_term = sum_ang(pre_sum_ang, Zs, element_pairs, ang_rs, theta_s) # (n_samples, n_atoms, n_thetas * n_ang_rs*n_elementpairs)\n\n    with tf.name_scope(\"ACSF\"):\n        acsf = tf.concat([rad_term, ang_term], axis=-1, name=\"acsf\") # (n_samples, n_atoms, n_rad_rs*n_elements + n_thetas * n_ang_rs*n_elementpairs)\n\n    return acsf\n"
  },
  {
    "path": "qml/aglaia/tensormol_symm_funct.py",
    "content": "# MIT License\n#\n# Copyright (c) 2018 Silvia Amabilino\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\n\n\"\"\"\nThis module contains the implementation of the symmetry functions from the Tensormol package. They have been extracted\nfrom the package so that the implementation in Aglaia can be compared to them.\n\"\"\"\n\nimport tensorflow as tf\nimport numpy as np\n\ndef tf_symmetry_functions_radial_grid(xyzs, Zs, radial_cutoff, radial_rs, eta, prec=tf.float64):\n    \"\"\"\n    Encodes the radial grid portion of the symmetry functions. Should be called by tf_symmetry_functions_2()\n\n    Args:\n        xyzs (tf.float): NMol x MaxNAtoms x 3 coordinates tensor\n        Zs (tf.int32): NMol x MaxNAtoms atomic number tensor\n        num_atoms (np.int32): NMol number of atoms numpy array\n        radial_cutoff (tf.float): scalar tensor with the cutoff for radial pairs\n        radial_rs (tf.float): NRadialGridPoints tensor with R_s values for the radial grid\n        eta (tf.float): scalar tensor with the eta parameter for the symmetry functions\n\n    Returns:\n        radial_embedding (tf.float): tensor of radial embeddings for all atom pairs within the radial_cutoff\n        pair_indices (tf.int32): tensor of the molecule, atom, and pair atom indices\n        pair_elements (tf.int32): tensor of the atomic numbers for the atom and its pair atom\n    \"\"\"\n    dxyzs = tf.expand_dims(xyzs, axis=2) - tf.expand_dims(xyzs, axis=1)\n    dist_tensor = tf.norm(dxyzs + 1.e-16,axis=3)\n    padding_mask = tf.not_equal(Zs, 0)\n    pair_indices = tf.where(tf.logical_and(tf.logical_and(tf.less(dist_tensor, radial_cutoff),\n                    tf.expand_dims(padding_mask, axis=1)), tf.expand_dims(padding_mask, axis=-1)))\n    identity_mask = tf.where(tf.not_equal(pair_indices[:,1], pair_indices[:,2]))\n    pair_indices = tf.cast(tf.squeeze(tf.gather(pair_indices, identity_mask)), tf.int32)\n    pair_distances = tf.gather_nd(dist_tensor, pair_indices)\n    pair_elements = tf.cast(tf.stack([tf.gather_nd(Zs, pair_indices[:,0:2]), tf.gather_nd(Zs, pair_indices[:,0:3:2])], axis=-1), dtype=tf.int32)\n    gaussian_factor = tf.exp(-eta * tf.square(tf.expand_dims(pair_distances, axis=-1) - tf.expand_dims(radial_rs, axis=0)))\n    cutoff_factor = tf.expand_dims(0.5 * (tf.cos(3.14159265359 * pair_distances / radial_cutoff) + 1.0), axis=-1)\n    radial_embedding = gaussian_factor * cutoff_factor\n    return radial_embedding, pair_indices, pair_elements\n\ndef tf_symmetry_function_angular_grid(xyzs, Zs, angular_cutoff, angular_rs, theta_s, zeta, eta):\n    \"\"\"\n    Encodes the radial grid portion of the symmetry functions. Should be called by tf_symmetry_functions_2()\n\n    Args:\n        xyzs (tf.float): NMol x MaxNAtoms x 3 coordinates tensor\n        Zs (tf.int32): NMol x MaxNAtoms atomic number tensor\n        angular_cutoff (tf.float): scalar tensor with the cutoff for the angular triples\n        angular_rs (tf.float): NAngularGridPoints tensor with the R_s values for the radial part of the angular grid\n        theta_s (tf.float): NAngularGridPoints tensor with the theta_s values for the angular grid\n        zeta (tf.float): scalar tensor with the zeta parameter for the symmetry functions\n        eta (tf.float): scalar tensor with the eta parameter for the symmetry functions\n\n    Returns:\n        angular_embedding (tf.float): tensor of radial embeddings for all atom pairs within the radial_cutoff\n        triples_indices (tf.int32): tensor of the molecule, atom, and triples atom indices\n        triples_elements (tf.int32): tensor of the atomic numbers for the atom\n        sorted_triples_element_pairs (tf.int32): sorted tensor of the atomic numbers of triples atoms\n    \"\"\"\n    num_mols = Zs.get_shape().as_list()[0]\n    dxyzs = tf.expand_dims(xyzs, axis=2) - tf.expand_dims(xyzs, axis=1)\n    dist_tensor = tf.norm(dxyzs + 1.e-16, axis=3)\n    padding_mask = tf.not_equal(Zs, 0)\n    pair_indices = tf.cast(tf.where(tf.logical_and(tf.logical_and(tf.less(dist_tensor, angular_cutoff),\n                    tf.expand_dims(padding_mask, axis=1)), tf.expand_dims(padding_mask, axis=-1))), tf.int32)\n    identity_mask = tf.where(tf.not_equal(pair_indices[:,1], pair_indices[:,2]))\n    pair_indices = tf.cast(tf.squeeze(tf.gather(pair_indices, identity_mask)), tf.int32)\n    mol_pair_indices = tf.dynamic_partition(pair_indices, pair_indices[:,0], num_mols)\n    triples_indices = []\n    tmp = []\n    for i in range(num_mols):\n        mol_common_pair_indices = tf.where(tf.equal(tf.expand_dims(mol_pair_indices[i][:,1], axis=1),\n                                    tf.expand_dims(mol_pair_indices[i][:,1], axis=0)))\n        mol_triples_indices = tf.concat([tf.gather(mol_pair_indices[i], mol_common_pair_indices[:,0]),\n                                tf.gather(mol_pair_indices[i], mol_common_pair_indices[:,1])[:,-1:]], axis=1)\n        permutation_identity_pairs_mask = tf.where(tf.less(mol_triples_indices[:,2], mol_triples_indices[:,3]))\n        mol_triples_indices = tf.squeeze(tf.gather(mol_triples_indices, permutation_identity_pairs_mask))\n        triples_indices.append(mol_triples_indices)\n    triples_indices = tf.concat(triples_indices, axis=0)\n\n    triples_elements = tf.gather_nd(Zs, triples_indices[:,0:2])\n    triples_element_pairs, _ = tf.nn.top_k(tf.stack([tf.gather_nd(Zs, triples_indices[:,0:3:2]),\n                            tf.gather_nd(Zs, triples_indices[:,0:4:3])], axis=-1), k=2)\n    sorted_triples_element_pairs = tf.cast(tf.reverse(triples_element_pairs, axis=[-1]), dtype=tf.int32)\n\n    triples_distances = tf.stack([tf.gather_nd(dist_tensor, triples_indices[:,:3]), tf.gather_nd(dist_tensor,\n                        tf.concat([triples_indices[:,:2], triples_indices[:,3:]], axis=1))], axis=1)\n    r_ijk_s = tf.square(tf.expand_dims(tf.reduce_sum(triples_distances, axis=1) / 2.0, axis=-1) - tf.expand_dims(angular_rs, axis=0))\n    exponential_factor = tf.exp(-eta * r_ijk_s)\n\n    xyz_ij_ik = tf.reduce_sum(tf.gather_nd(dxyzs, triples_indices[:,:3]) * tf.gather_nd(dxyzs,\n                        tf.concat([triples_indices[:,:2], triples_indices[:,3:]], axis=1)), axis=1)\n    cos_theta = xyz_ij_ik / (triples_distances[:,0] * triples_distances[:,1])\n    cos_theta = tf.where(tf.greater_equal(cos_theta, 1.0), tf.ones_like(cos_theta) - 1.0e-16, cos_theta)\n    cos_theta = tf.where(tf.less_equal(cos_theta, -1.0), -1.0 * tf.ones_like(cos_theta) - 1.0e-16, cos_theta)\n    triples_angle = tf.acos(cos_theta)\n    theta_ijk_s = tf.expand_dims(triples_angle, axis=-1) - tf.expand_dims(theta_s, axis=0)\n    cos_factor = tf.pow((1 + tf.cos(theta_ijk_s)), zeta)\n\n    cutoff_factor = 0.5 * (tf.cos(3.14159265359 * triples_distances / angular_cutoff) + 1.0)\n    scalar_factor = tf.pow(2.0, 1.0-zeta)\n\n    angular_embedding = tf.reshape(scalar_factor * tf.expand_dims(cos_factor * tf.expand_dims(cutoff_factor[:,0] * cutoff_factor[:,1], axis=-1), axis=-1) \\\n                        * tf.expand_dims(exponential_factor, axis=-2), [tf.shape(triples_indices)[0], tf.shape(theta_s)[0] * tf.shape(angular_rs)[0]])\n    return angular_embedding, triples_indices, triples_elements, sorted_triples_element_pairs\n\ndef tensormol_acsf(xyzs, Zs, elements, element_pairs, radial_cutoff, angular_cutoff,\n                           radial_rs, angular_rs, theta_s, zeta, eta):\n    \"\"\"\n    This function uses the tensormol atom centred symmetry functions.\n\n    :param xyzs: tensor of shape (n_samples, n_atoms, 3)\n    :param Zs: tensor of shape (n_samples, n_atoms)\n    :param elements: np.array of shape (n_elements,)\n    :param element_pairs: np.array of shape (n_elementpairs, 2)\n    :param radial_cutoff: scalar float\n    :param angular_cutoff: scalar float\n    :param radial_rs: np.array of shape (n_rad_rs,)\n    :param angular_rs: np.array of shape (n_ang_rs,)\n    :param theta_s: np.array of shape (n_thetas,)\n    :param zeta: scalar float\n    :param eta: scalar float\n    :return: a tf tensor of shape (n_samples, n_atoms, n_rad_rs * n_elements + n_ang_rs * n_thetas * n_elementpairs)\n    \"\"\"\n\n\n    # The data\n    with tf.name_scope(\"Params\"):\n        elements = tf.constant(elements, dtype=tf.int32)\n        element_pairs = tf.constant(np.flip(element_pairs, axis=1), dtype=tf.int32)\n\n        radial_cutoff = tf.constant(radial_cutoff, dtype=tf.float32)\n        angular_cutoff = tf.constant(angular_cutoff, dtype=tf.float32)\n        radial_rs = tf.constant(radial_rs, dtype=tf.float32)\n        angular_rs = tf.constant(angular_rs, dtype=tf.float32)\n        theta_s = tf.constant(theta_s, dtype=tf.float32)\n        zeta = tf.constant(zeta, dtype=tf.float32)\n        eta = tf.constant(eta, dtype=tf.float32)\n\n        num_molecules = Zs.get_shape().as_list()[0]\n        num_elements = elements.get_shape().as_list()[0]\n        num_element_pairs = element_pairs.get_shape().as_list()[0]\n\n    with tf.name_scope(\"Radial\"):\n        radial_embedding, pair_indices_rad, pair_elements = tf_symmetry_functions_radial_grid(xyzs, Zs, radial_cutoff,\n                                                                                              radial_rs, eta)\n    with tf.name_scope(\"Angular\"):\n        angular_embedding, triples_indices, triples_element, sorted_triples_element_pairs = tf_symmetry_function_angular_grid(\n            xyzs, Zs, angular_cutoff, angular_rs, theta_s, zeta, eta)\n\n    with tf.name_scope(\"Sum_rad\"):\n        pair_element_indices = tf.cast(\n            tf.where(tf.equal(tf.expand_dims(pair_elements[:, 1], axis=-1), tf.expand_dims(elements, axis=0))), tf.int32)[:,\n                               1]\n        triples_elements_indices = tf.cast(tf.where(\n            tf.reduce_all(tf.equal(tf.expand_dims(sorted_triples_element_pairs, axis=-2), element_pairs), axis=-1)),\n                                           tf.int32)[:, 1]\n\n        radial_scatter_indices = tf.concat([pair_indices_rad, tf.expand_dims(pair_element_indices, axis=1)], axis=1)\n        angular_scatter_indices = tf.concat([triples_indices, tf.expand_dims(triples_elements_indices, axis=1)], axis=1)\n\n        radial_molecule_embeddings = tf.dynamic_partition(radial_embedding, pair_indices_rad[:, 0], num_molecules)\n        radial_atom_indices = tf.dynamic_partition(radial_scatter_indices[:, 1:], pair_indices_rad[:, 0], num_molecules)\n        angular_molecule_embeddings = tf.dynamic_partition(angular_embedding, triples_indices[:, 0], num_molecules)\n        angular_atom_indices = tf.dynamic_partition(angular_scatter_indices[:, 1:], triples_indices[:, 0], num_molecules)\n\n    with tf.name_scope(\"Sum_ang\"):\n        embeddings = []\n        mol_atom_indices = []\n        for molecule in range(num_molecules):\n            atom_indices = tf.cast(tf.where(tf.not_equal(Zs[molecule], 0)), tf.int32)\n            molecule_atom_elements = tf.gather_nd(Zs[molecule], atom_indices)\n            num_atoms = tf.shape(molecule_atom_elements)[0]\n            radial_atom_embeddings = tf.reshape(\n                tf.reduce_sum(tf.scatter_nd(radial_atom_indices[molecule], radial_molecule_embeddings[molecule],\n                                            [num_atoms, num_atoms, num_elements, tf.shape(radial_rs)[0]]), axis=1),\n                [num_atoms, -1])\n            angular_atom_embeddings = tf.reshape(\n                tf.reduce_sum(tf.scatter_nd(angular_atom_indices[molecule], angular_molecule_embeddings[molecule],\n                                            [num_atoms, num_atoms, num_atoms, num_element_pairs,\n                                             tf.shape(angular_rs)[0] * tf.shape(theta_s)[0]]),\n                              axis=[1, 2]), [num_atoms, -1])\n            embeddings.append(tf.concat([radial_atom_embeddings, angular_atom_embeddings], axis=1))\n            mol_atom_indices.append(tf.concat([tf.fill([num_atoms, 1], molecule), atom_indices], axis=1))\n\n        embeddings = tf.concat(embeddings, axis=0)\n        mol_atom_indices = tf.concat(mol_atom_indices, axis=0)\n        atom_Zs = tf.cast(tf.gather_nd(Zs, tf.where(tf.not_equal(Zs, 0))), dtype=tf.int32)\n        atom_Z_indices = tf.cast(tf.where(tf.equal(tf.expand_dims(atom_Zs, axis=1),\n                                                   tf.expand_dims(elements, axis=0)))[:, 1], tf.int32)\n\n    with tf.name_scope(\"Result\"):\n        element_embeddings = tf.dynamic_partition(embeddings, atom_Z_indices, num_elements)\n        mol_indices = tf.dynamic_partition(mol_atom_indices, atom_Z_indices, num_elements)\n\n    return embeddings\n"
  },
  {
    "path": "qml/aglaia/tf_utils.py",
    "content": "# MIT License\n#\n# Copyright (c) 2018 Silvia Amabilino, Lars Andersen Bratholm\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\n\"\"\"\nVarious routines related to tensorflow\n\n\"\"\"\n\nimport os\nimport numpy as np\nimport tensorflow as tf\nfrom qml.utils import ceil\n\nclass TensorBoardLogger(object):\n    \"\"\"\n    Helper class for tensorboard functionality\n\n    \"\"\"\n\n    def __init__(self, path):\n        self.path = path\n        self.store_frequency = None\n\n    def initialise(self):\n        # Create tensorboard directory\n        if not os.path.exists(self.path):\n            os.makedirs(self.path)\n\n        self.options = tf.RunOptions(trace_level=tf.RunOptions.SOFTWARE_TRACE,\n                                     output_partition_graphs=True)\n        self.run_metadata = tf.RunMetadata()\n\n    def set_store_frequency(self, freq):\n        self.store_frequency = freq\n\n    def set_summary_writer(self, sess):\n        self.summary_writer = tf.summary.FileWriter(logdir=self.path, graph=sess.graph)\n\n    def write_summary(self, sess, iteration, feed_dict=None):\n\n        self.merged_summary = tf.summary.merge_all()\n        if not isinstance(feed_dict, type(None)):\n            summary = sess.run(self.merged_summary, feed_dict)\n        else:\n            summary = sess.run(self.merged_summary)\n        self.summary_writer.add_summary(summary, iteration)\n        self.summary_writer.add_run_metadata(self.run_metadata, 'iteration %d' % (iteration))\n\n    def write_metadata(self, step):\n        self.summary_writer.add_run_metadata(self.run_metadata, 'batch %d' % (step))\n\n    def write_weight_histogram(self, weights):\n        tf.summary.histogram(\"weights_in\", weights[0])\n        for i in range(len(weights) - 1):\n            tf.summary.histogram(\"weights_hidden_%d\" % i, weights[i + 1])\n        tf.summary.histogram(\"weights_out\", weights[-1])\n\n    def write_cost_summary(self, cost):\n        tf.summary.scalar('cost', cost)\n\ndef generate_weights(n_in, n_out, hl):\n\n    weights = []\n    biases = []\n\n    # Support for linear models\n    if len(hl) == 0:\n        # Weights from input layer to first hidden layer\n        w = tf.Variable(tf.truncated_normal([n_out, n_in], stddev = 1.0, dtype = tf.float32),\n                    dtype = tf.float32, name = \"weights_in\")\n        b = tf.Variable(tf.zeros([n_out], dtype = tf.float32), name=\"bias_in\", dtype = tf.float32)\n\n        weights.append(w)\n        biases.append(b)\n\n        return weights, biases\n\n    # Weights from input layer to first hidden layer\n    w = tf.Variable(tf.truncated_normal([hl[0], n_in], stddev = 1.0 / np.sqrt(hl[0]), dtype = tf.float32),\n                dtype = tf.float32, name = \"weights_in\")\n    b = tf.Variable(tf.zeros([hl[0]], dtype = tf.float32), name=\"bias_in\", dtype = tf.float32)\n\n    weights.append(w)\n    biases.append(b)\n\n    # Weights from one hidden layer to the next\n    for i in range(1, len(hl)):\n        w = tf.Variable(tf.truncated_normal([hl[i], hl[i-1]], stddev=1.0 / np.sqrt(hl[i-1]), dtype=tf.float32),\n                        dtype=tf.float32, name=\"weights_hidden_%d\" % i)\n        b = tf.Variable(tf.zeros([hl[i]], dtype=tf.float32), name=\"bias_hidden_%d\" % i, dtype=tf.float32)\n\n        weights.append(w)\n        biases.append(b)\n\n\n    # Weights from last hidden layer to output layer\n    w = tf.Variable(tf.truncated_normal([n_out, hl[-1]],\n                                        stddev=1.0 / np.sqrt(hl[-1]), dtype=tf.float32),\n                    dtype=tf.float32, name=\"weights_out\")\n    b = tf.Variable(tf.zeros([n_out], dtype=tf.float32), name=\"bias_out\", dtype=tf.float32)\n\n    weights.append(w)\n    biases.append(b)\n\n    return weights, biases\n\n"
  },
  {
    "path": "qml/arad/__init__.py",
    "content": "# MIT License\n#\n# Copyright (c) 2017 Anders S. Christensen and Felix A. Faber\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\nfrom .arad import *\n"
  },
  {
    "path": "qml/arad/arad.py",
    "content": "# MIT License\n#\n# Copyright (c) 2016 Anders Steen Christensen, Felix Faber\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\nfrom __future__ import print_function\n\nimport numpy as np\n\nfrom .farad_kernels import fget_global_kernels_arad\nfrom .farad_kernels import fget_global_symmetric_kernels_arad\n\nfrom .farad_kernels import fget_local_kernels_arad\nfrom .farad_kernels import fget_local_symmetric_kernels_arad\n\nfrom .farad_kernels import fget_atomic_kernels_arad\nfrom .farad_kernels import fget_atomic_symmetric_kernels_arad\n\nfrom qml.utils.alchemy import PTP\n\ndef getAngle(sp,norms):\n    epsilon = 10.* np.finfo(float).eps\n    angles = np.zeros(sp.shape)\n    mask1 = np.logical_and(np.abs(sp - norms) > epsilon ,np.abs(norms) > epsilon)\n    angles[mask1] = np.arccos(np.clip(sp[mask1]/norms[mask1], -1.0, 1.0))\n    return angles\n\n\ndef generate_arad_representation(coordinates, nuclear_charges, size=23, cut_distance=5.0):\n    \"\"\" Generates a representation for the ARAD kernel module.\n\n    :param coordinates: Input coordinates.\n    :type coordinates: numpy array\n    :param nuclear_charges: List of nuclear charges.\n    :type nuclear_charges: numpy array\n    :param size: Max number of atoms in representation.\n    :type size: integer\n    :param cut_distance: Spatial cut-off distance.\n    :type cut_distance: float\n    :return: ARAD representation, shape = (size,5,size).\n    :rtype: numpy array\n    \"\"\"\n\n    # PBC is not supported by the kernels currently\n    cell = None\n    maxAts = size\n    maxMolSize = size\n\n    coords = coordinates\n    occupationList = nuclear_charges\n    cut = cut_distance\n\n    L = coords.shape[0]\n    occupationList = np.asarray(occupationList)\n    M = np.zeros((maxMolSize, 5, maxAts))\n\n    if cell is not None:\n        coords = np.dot(coords, cell)\n        nExtend = (np.floor(cut/np.linalg.norm(cell, 2, axis = 0)) + 1).astype(int)\n        for i in range(-nExtend[0], nExtend[0] + 1):\n            for j in range(-nExtend[1], nExtend[1] + 1):\n                for k in range(-nExtend[2], nExtend[2] + 1):\n                    if i == -nExtend[0] and j  == -nExtend[1] and k  == -nExtend[2]:\n                        coordsExt = coords + i*cell[0,:] + j*cell[1,:] + k*cell[2,:]\n                        occupationListExt = occupationList.copy()\n                    else:\n                        occupationListExt = np.append(occupationListExt,occupationList)\n                        coordsExt = np.append(coordsExt, coords + i*cell[0,:] + j*cell[1,:] + k*cell[2,:], axis = 0)\n\n    else:\n        coordsExt = coords.copy()\n        occupationListExt = occupationList.copy()\n\n    M[:,0,:] = 1E+100\n\n    for i in range(L):\n        #Calculate Distance\n        cD = coordsExt[:] - coords[i]\n        ocExt = np.asarray([PTP[o] for o in occupationListExt])\n\n        #Obtaining angles\n        sp = np.sum(cD[:,np.newaxis] * cD[np.newaxis,:], axis = 2)\n        D1 = np.sqrt(np.sum(cD**2, axis = 1))\n        D2 = D1[:, np.newaxis] * D1[np.newaxis, :]\n        angs = getAngle(sp, D2)\n\n        #Obtaining cos and sine terms\n        cosAngs = np.cos(angs) * (1. - np.sin(np.pi * D1[np.newaxis,:]/(2. * cut)))\n        sinAngs = np.sin(angs) * (1. - np.sin(np.pi * D1[np.newaxis,:]/(2. * cut)))\n\n        args = np.argsort(D1)\n\n        D1 = D1[args]\n\n        ocExt = np.asarray([ocExt[l] for l in args])\n\n        sub_indices = np.ix_(args, args)\n        cosAngs = cosAngs[sub_indices]\n        sinAngs = sinAngs[sub_indices]\n\n        args = np.where(D1 < cut)[0]\n\n        D1 = D1[args]\n\n        ocExt = np.asarray([ocExt[l] for l in args])\n\n        sub_indices = np.ix_(args, args)\n        cosAngs = cosAngs[sub_indices]\n        sinAngs = sinAngs[sub_indices]\n\n        norm = np.sum(1.0 - np.sin(np.pi * D1[np.newaxis, :] / (2.0 * cut)))\n        M[i, 0, :len(D1)] = D1\n        M[i, 1, :len(D1)] = ocExt[:, 0]\n        M[i, 2, :len(D1)] = ocExt[:, 1]\n        M[i, 3, :len(D1)] = np.sum(cosAngs,axis = 1) / norm\n        M[i, 4, :len(D1)] = np.sum(sinAngs,axis = 1) / norm\n\n    return M\n\ndef get_global_kernels_arad(X1, X2, sigmas, \n        width=0.2, cut_distance=5.0, r_width=1.0, c_width=0.5):\n    \"\"\" Calculates the global Gaussian kernel matrix K for atomic ARAD\n        descriptors for a list of different sigmas. Each kernel element\n        is the sum of all kernel elements between pairs of atoms in two molecules.\n\n        K is calculated using an OpenMP parallel Fortran routine.\n\n        :param X1: ARAD descriptors for molecules in set 1.\n        :type X1: numpy array\n        :param X2: Array of ARAD descriptors for molecules in set 2.\n        :type X2: numpy array\n        :param sigmas: List of sigmas for which to calculate the Kernel matrices.\n        :type sigmas: list\n\n        :return: The kernel matrices for each sigma - shape (number_sigmas, number_molecules1, number_molecules2)\n        :rtype: numpy array\n    \"\"\"\n\n    amax = X1.shape[1]\n\n    assert X1.shape[3] == amax, \"ERROR: Check ARAD decriptor sizes! code = 1\"\n    assert X2.shape[1] == amax, \"ERROR: Check ARAD decriptor sizes! code = 2\"\n    assert X2.shape[3] == amax, \"ERROR: Check ARAD decriptor sizes! code = 3\"\n\n    nm1 = X1.shape[0]\n    nm2 = X2.shape[0]\n\n    N1 = np.empty(nm1, dtype = np.int32)\n    Z1_arad = np.zeros((nm1, amax, 2))\n    for i in range(nm1):\n        N1[i] = len(np.where(X1[i,:,2,0] > 0)[0])\n        Z1_arad[i] = X1[i,:,1:3,0]\n\n    N2 = np.empty(nm2, dtype = np.int32)\n    Z2_arad = np.zeros((nm2, amax, 2))\n    for i in range(nm2):\n        N2[i] = len(np.where(X2[i,:,2,0] > 0)[0])\n        Z2_arad[i] = X2[i,:,1:3,0]\n\n    sigmas = np.array(sigmas)\n    nsigmas = sigmas.size\n\n    return fget_global_kernels_arad(X1, X2, Z1_arad, Z2_arad, N1, N2, sigmas, \n                nm1, nm2, nsigmas, width, cut_distance, r_width, c_width)\n\n\ndef get_global_symmetric_kernels_arad(X1, sigmas, \n    width=0.2, cut_distance=5.0, r_width=1.0, c_width=0.5):\n    \"\"\" Calculates the global Gaussian kernel matrix K for atomic ARAD\n        descriptors for a list of different sigmas. Each kernel element\n        is the sum of all kernel elements between pairs of atoms in two molecules.\n\n        K is calculated using an OpenMP parallel Fortran routine.\n\n        :param X1: ARAD descriptors for molecules in set 1.\n        :type X1: numpy array\n        :param sigmas: List of sigmas for which to calculate the Kernel matrices.\n        :type sigmas: list\n\n        :return: The kernel matrices for each sigma - shape (number_sigmas, number_molecules1, number_molecules1)\n        :rtype: numpy array\n    \"\"\"\n\n    nm1 = X1.shape[0]\n    amax = X1.shape[1]\n\n    N1 = np.empty(nm1, dtype = np.int32)\n    Z1_arad = np.zeros((nm1, amax, 2))\n    for i in range(nm1):\n        N1[i] = len(np.where(X1[i,:,2,0] > 0)[0])\n        Z1_arad[i] = X1[i,:,1:3,0]\n\n    sigmas = np.array(sigmas)\n    nsigmas = sigmas.size\n\n    return fget_global_symmetric_kernels_arad(X1, Z1_arad, N1, sigmas, \n                nm1, nsigmas, width, cut_distance, r_width, c_width)\n\n\ndef get_local_kernels_arad(X1, X2, sigmas, \n        width=0.2, cut_distance=5.0, r_width=1.0, c_width=0.5):\n    \"\"\" Calculates the Gaussian kernel matrix K for atomic ARAD\n        descriptors for a list of different sigmas. Each kernel element\n        is the sum of all kernel elements between pairs of atoms in two molecules.\n\n        K is calculated using an OpenMP parallel Fortran routine.\n\n        :param X1: ARAD descriptors for molecules in set 1.\n        :type X1: numpy array\n        :param X2: Array of ARAD descriptors for molecules in set 2.\n        :type X2: numpy array\n        :param sigmas: List of sigmas for which to calculate the Kernel matrices.\n        :type sigmas: list\n\n        :return: The kernel matrices for each sigma - shape (number_sigmas, number_molecules1, number_molecules2)\n        :rtype: numpy array\n    \"\"\"\n\n    amax = X1.shape[1]\n\n    assert X1.shape[3] == amax, \"ERROR: Check ARAD decriptor sizes! code = 1\"\n    assert X2.shape[1] == amax, \"ERROR: Check ARAD decriptor sizes! code = 2\"\n    assert X2.shape[3] == amax, \"ERROR: Check ARAD decriptor sizes! code = 3\"\n\n    nm1 = X1.shape[0]\n    nm2 = X2.shape[0]\n\n    N1 = np.empty(nm1, dtype = np.int32)\n    Z1_arad = np.zeros((nm1, amax, 2))\n    for i in range(nm1):\n        N1[i] = len(np.where(X1[i,:,2,0] > 0)[0])\n        Z1_arad[i] = X1[i,:,1:3,0]\n\n    N2 = np.empty(nm2, dtype = np.int32)\n    Z2_arad = np.zeros((nm2, amax, 2))\n    for i in range(nm2):\n        N2[i] = len(np.where(X2[i,:,2,0] > 0)[0])\n        Z2_arad[i] = X2[i,:,1:3,0]\n\n    sigmas = np.array(sigmas)\n    nsigmas = sigmas.size\n\n    return fget_local_kernels_arad(X1, X2, Z1_arad, Z2_arad, N1, N2, sigmas, \n                nm1, nm2, nsigmas, width, cut_distance, r_width, c_width)\n\n\ndef get_local_symmetric_kernels_arad(X1, sigmas, \n    width=0.2, cut_distance=5.0, r_width=1.0, c_width=0.5):\n    \"\"\" Calculates the Gaussian kernel matrix K for atomic ARAD\n        descriptors for a list of different sigmas. Each kernel element\n        is the sum of all kernel elements between pairs of atoms in two molecules.\n\n        K is calculated using an OpenMP parallel Fortran routine.\n\n        :param X1: ARAD descriptors for molecules in set 1.\n        :type X1: numpy array\n        :param sigmas: List of sigmas for which to calculate the Kernel matrices.\n        :type sigmas: list\n\n        :return: The kernel matrices for each sigma - shape (number_sigmas, number_molecules1, number_molecules1)\n        :rtype: numpy array\n    \"\"\"\n\n    nm1 = X1.shape[0]\n    amax = X1.shape[1]\n\n    N1 = np.empty(nm1, dtype = np.int32)\n    Z1_arad = np.zeros((nm1, amax, 2))\n    for i in range(nm1):\n        N1[i] = len(np.where(X1[i,:,2,0] > 0)[0])\n        Z1_arad[i] = X1[i,:,1:3,0]\n\n    sigmas = np.array(sigmas)\n    nsigmas = sigmas.size\n\n    return fget_local_symmetric_kernels_arad(X1, Z1_arad, N1, sigmas, \n                nm1, nsigmas, width, cut_distance, r_width, c_width)\n\n    \ndef get_atomic_kernels_arad(X1, X2, sigmas, \n        width=0.2, cut_distance=5.0, r_width=1.0, c_width=0.5):\n    \"\"\" Calculates the Gaussian kernel matrix K for atomic ARAD\n        descriptors for a list of different sigmas. For atomic properties, e.g. \n        partial charges, chemical shifts, etc.\n\n        K is calculated using an OpenMP parallel Fortran routine.\n\n        :param X1: ARAD descriptors for molecules in set 1. shape=(number_atoms,5,size)\n        :type X1: numpy array\n        :param X2: ARAD descriptors for molecules in set 1. shape=(number_atoms,5,size)\n        :type X2: numpy array\n        :param sigmas: List of sigmas for which to calculate the Kernel matrices.\n        :type sigmas: list\n\n        :return: The kernel matrices for each sigma - shape (number_sigmas, number_atoms1, number_atoms2)\n        :rtype: numpy array\n    \"\"\"\n\n    assert len(X1.shape) == 3\n    assert len(X2.shape) == 3\n\n    na1 = X1.shape[0]\n    na2 = X2.shape[0]\n\n    N1 = np.empty(na1, dtype = np.int32)\n    N2 = np.empty(na2, dtype = np.int32)\n\n    Z1_arad = np.zeros((na1, 2))\n    Z2_arad = np.zeros((na2, 2))\n\n    for i in range(na1):\n        N1[i] = len(np.where(X1[i,0,:] < cut_distance)[0])\n        Z1_arad[i] = X1[i,1:3,0]\n\n    for i in range(na2):\n        N2[i] = len(np.where(X2[i,0,:] < cut_distance)[0])\n        Z2_arad[i] = X2[i,1:3,0]\n\n    sigmas = np.array(sigmas)\n    nsigmas = sigmas.size\n\n    return fget_atomic_kernels_arad(X1, X2, Z1_arad, Z2_arad, N1, N2, sigmas, \n                na1, na2, nsigmas, width, cut_distance, r_width, c_width)\n\n    \ndef get_atomic_symmetric_kernels_arad(X1, sigmas, \n        width=0.2, cut_distance=5.0, r_width=1.0, c_width=0.5):\n    \"\"\" Calculates the Gaussian kernel matrix K for atomic ARAD\n        descriptors for a list of different sigmas. For atomic properties, e.g. \n        partial charges, chemical shifts, etc.\n\n        K is calculated using an OpenMP parallel Fortran routine.\n\n        :param X1: ARAD descriptors for molecules in set 1. shape=(number_atoms,5,size)\n        :type X1: numpy array\n        :param sigmas: List of sigmas for which to calculate the Kernel matrices.\n        :type sigmas: list\n\n        :return: The kernel matrices for each sigma - shape (number_sigmas, number_atoms1, number_atoms1)\n        :rtype: numpy array\n    \"\"\"\n\n    assert len(X1.shape) == 3\n    na1 = X1.shape[0]\n\n    N1 = np.empty(na1, dtype = np.int32)\n    Z1_arad = np.zeros((na1, 2))\n\n    for i in range(na1):\n        N1[i] = len(np.where(X1[i,0,:] < cut_distance)[0])\n        Z1_arad[i] = X1[i,1:3,0]\n\n    sigmas = np.array(sigmas)\n    nsigmas = sigmas.size\n\n    return fget_atomic_symmetric_kernels_arad(X1, Z1_arad, N1, sigmas, \n                na1, nsigmas, width, cut_distance, r_width, c_width)\n"
  },
  {
    "path": "qml/arad/farad_kernels.f90",
    "content": "! MIT License\n!\n! Copyright (c) 2016 Anders Steen Christensen, Felix Faber\n!\n! Permission is hereby granted, free of charge, to any person obtaining a copy\n! of this software and associated documentation files (the \"Software\"), to deal\n! in the Software without restriction, including without limitation the rights\n! to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n! copies of the Software, and to permit persons to whom the Software is\n! furnished to do so, subject to the following conditions:\n!\n! The above copyright notice and this permission notice shall be included in all\n! copies or substantial portions of the Software.\n!\n! THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n! IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n! FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n! AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n! LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n! OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n! SOFTWARE.\n\nmodule arad\n\n    implicit none\n\ncontains\n\nfunction atomic_distl2(X1, X2, N1, N2, sin1, sin2, width, cut_distance, r_width, c_width) result(aadist)\n\n    implicit none\n\n    double precision, dimension(:,:), intent(in) :: X1\n    double precision, dimension(:,:), intent(in) :: X2\n\n    integer, intent(in) :: N1\n    integer, intent(in) :: N2\n\n    double precision, dimension(:), intent(in) :: sin1\n    double precision, dimension(:), intent(in) :: sin2\n\n    double precision, intent(in) :: width\n    double precision, intent(in) :: cut_distance\n    double precision, intent(in) :: r_width\n    double precision, intent(in) :: c_width\n\n    double precision :: aadist\n\n    double precision :: d\n\n    integer :: m_1, m_2\n\n    double precision :: maxgausdist2\n\n    double precision :: inv_width\n    double precision :: c_width2, r_width2, r2\n\n    inv_width = -1.0d0 / (4.0d0 * width**2)\n\n    maxgausdist2 = (8.0d0 * width)**2\n    r_width2 = r_width**2\n    c_width2 = c_width**2\n\n    aadist = 0.0d0\n\n    do m_1 = 1, N1\n\n        if (X1(1, m_1) > cut_distance) exit\n\n        do m_2 = 1, N2\n\n            if (X2(1, m_2) > cut_distance) exit\n\n            r2 = (X2(1,m_2) - X1(1,m_1))**2\n\n            if (r2 < maxgausdist2) then\n\n                d = exp(r2 * inv_width )  * sin1(m_1) * sin2(m_2)\n\n                d = d * (r_width2/(r_width2 + (x1(2,m_1) - x2(2,m_2))**2) * &\n                    & c_width2/(c_width2 + (x1(3,m_1) - x2(3,m_2))**2))\n\n                aadist = aadist + d * (1.0d0 + x1(4,m_1)*x2(4,m_2) + x1(5,m_1)*x2(5,m_2))\n\n            end if\n        end do\n    end do\n\nend function atomic_distl2\n\nend module arad\n\n\nsubroutine fget_local_kernels_arad(q1, q2, z1, z2, n1, n2, sigmas, nm1, nm2, nsigmas, &\n        & width, cut_distance, r_width, c_width, kernels)\n\n    use arad, only: atomic_distl2\n\n    implicit none\n\n    ! ARAD descriptors for the training set, format (i,j_1,5,m_1)\n    double precision, dimension(:,:,:,:), intent(in) :: q1\n    double precision, dimension(:,:,:,:), intent(in) :: q2\n\n    ! ARAD atom-types for each atom in each molecule, format (i, j_1, 2)\n    double precision, dimension(:,:,:), intent(in) :: z1\n    double precision, dimension(:,:,:), intent(in) :: z2\n\n    ! List of numbers of atoms in each molecule\n    integer, dimension(:), intent(in) :: n1\n    integer, dimension(:), intent(in) :: n2\n\n    ! Sigma in the Gaussian kernel\n    double precision, dimension(:), intent(in) :: sigmas\n\n    ! Number of molecules\n    integer, intent(in) :: nm1\n    integer, intent(in) :: nm2\n\n    ! Number of sigmas\n    integer, intent(in) :: nsigmas\n\n    ! -1.0 / sigma^2 for use in the kernel\n    double precision, dimension(nsigmas) :: inv_sigma2\n\n    ! ARAD parameters\n    double precision, intent(in) :: width\n    double precision, intent(in) :: cut_distance\n    double precision, intent(in) :: r_width\n    double precision, intent(in) :: c_width\n\n    ! Resulting alpha vector\n    double precision, dimension(nsigmas,nm1,nm2), intent(out) :: kernels\n\n    ! Internal counters\n    integer :: i, j, k, ni, nj\n    integer :: m_1, i_1, j_1\n\n    ! Pre-computed constants\n    double precision :: r_width2\n    double precision :: c_width2\n    double precision :: inv_cut\n\n    ! Temporary variables necessary for parallelization\n    double precision :: l2dist\n    double precision, allocatable, dimension(:,:) :: atomic_distance\n\n    ! Pre-computed terms in the full distance matrix\n    double precision, allocatable, dimension(:,:) :: selfl21\n    double precision, allocatable, dimension(:,:) :: selfl22\n\n    ! Pre-computed sine terms\n    double precision, allocatable, dimension(:,:,:) :: sin1\n    double precision, allocatable, dimension(:,:,:) :: sin2\n\n    ! Value of PI at full FORTRAN precision.\n    double precision, parameter :: pi = 4.0d0 * atan(1.0d0)\n\n    r_width2 = r_width**2\n    c_width2 = c_width**2\n\n    inv_cut = pi / (2.0d0 * cut_distance)\n    inv_sigma2(:) = -1.0d0 / (sigmas(:))**2\n\n    allocate(sin1(nm1, maxval(n1), maxval(n1)))\n    allocate(sin2(nm2, maxval(n2), maxval(n2)))\n\n    sin1 = 0.0d0\n    sin2 = 0.0d0\n\n    !$OMP PARALLEL DO PRIVATE(ni)\n    do i = 1, nm1\n        ni = n1(i)\n        do m_1 = 1, ni\n            do i_1 = 1, ni\n                if (q1(i,i_1,1,m_1) < cut_distance) then\n                    sin1(i, i_1, m_1) = 1.0d0 - sin(q1(i,i_1,1,m_1) * inv_cut)\n                endif\n            enddo\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    !$OMP PARALLEL DO PRIVATE(ni)\n    do i = 1, nm2\n        ni = n2(i)\n        do m_1 = 1, ni\n            do i_1 = 1, ni\n                if (q2(i,i_1,1,m_1) < cut_distance) then\n                    sin2(i, i_1, m_1) = 1.0d0 - sin(q2(i,i_1,1,m_1) * inv_cut)\n                endif\n            enddo\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    allocate(selfl21(nm1, maxval(n1)))\n    allocate(selfl22(nm2, maxval(n2)))\n\n    !$OMP PARALLEL DO PRIVATE(ni)\n    do i = 1, nm1\n        ni = n1(i)\n        do i_1 = 1, ni\n            selfl21(i,i_1) = atomic_distl2(q1(i,i_1,:,:), q1(i,i_1,:,:), n1(i), n1(i), &\n                & sin1(i,i_1,:), sin1(i,i_1,:), width, cut_distance, r_width, c_width)\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    !$OMP PARALLEL DO PRIVATE(ni)\n    do i = 1, nm2\n        ni = n2(i)\n        do i_1 = 1, ni\n            selfl22(i,i_1) = atomic_distl2(q2(i,i_1,:,:), q2(i,i_1,:,:), n2(i), n2(i), &\n                & sin2(i,i_1,:), sin2(i,i_1,:), width, cut_distance, r_width, c_width)\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n\n    allocate(atomic_distance(maxval(n1), maxval(n2)))\n\n    kernels(:,:,:) = 0.0d0\n    atomic_distance(:,:) = 0.0d0\n\n    !$OMP PARALLEL DO PRIVATE(l2dist,atomic_distance,ni,nj) schedule(dynamic)\n    do j = 1, nm2\n        nj = n2(j)\n        do i = 1, nm1\n            ni = n1(i)\n\n            atomic_distance(:,:) = 0.0d0\n\n            do i_1 = 1, ni\n                do j_1 = 1, nj\n\n                    l2dist = atomic_distl2(q1(i,i_1,:,:), q2(j,j_1,:,:), n1(i), n2(j), &\n                        & sin1(i,i_1,:), sin2(j,j_1,:), width, cut_distance, r_width, c_width)\n\n                    l2dist = selfl21(i,i_1) + selfl22(j,j_1) - 2.0d0 * l2dist &\n                        & * (r_width2/(r_width2 + (z1(i,i_1,1) - z2(j,j_1,1))**2) * &\n                        & c_width2/(c_width2 + (z1(i,i_1,2) - z2(j,j_1,2))**2))\n\n                    atomic_distance(i_1,j_1) = l2dist\n\n                enddo\n            enddo\n\n            do k = 1, nsigmas\n                kernels(k, i, j) =  sum(exp(atomic_distance(:ni,:nj) * inv_sigma2(k)))\n            enddo\n\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    deallocate(atomic_distance)\n    deallocate(selfl21)\n    deallocate(selfl22)\n    deallocate(sin1)\n    deallocate(sin2)\n\nend subroutine fget_local_kernels_arad\n\n\nsubroutine fget_local_symmetric_kernels_arad(q1, z1, n1, sigmas, nm1, nsigmas, &\n        & width, cut_distance, r_width, c_width, kernels)\n\n    use arad, only: atomic_distl2\n\n    implicit none\n\n    ! ARAD descriptors for the training set, format (i,j_1,5,m_1)\n    double precision, dimension(:,:,:,:), intent(in) :: q1\n\n    ! ARAD atom-types for each atom in each molecule, format (i, j_1, 2)\n    double precision, dimension(:,:,:), intent(in) :: z1\n\n    ! List of numbers of atoms in each molecule\n    integer, dimension(:), intent(in) :: n1\n\n    ! Sigma in the Gaussian kernel\n    double precision, dimension(:), intent(in) :: sigmas\n\n    ! Number of molecules\n    integer, intent(in) :: nm1\n\n    ! Number of sigmas\n    integer, intent(in) :: nsigmas\n\n    ! -1.0 / sigma^2 for use in the kernel\n    double precision, dimension(nsigmas) :: inv_sigma2\n\n    ! ARAD parameters\n    double precision, intent(in) :: width\n    double precision, intent(in) :: cut_distance\n    double precision, intent(in) :: r_width\n    double precision, intent(in) :: c_width\n\n    ! Resulting alpha vector\n    double precision, dimension(nsigmas,nm1,nm1), intent(out) :: kernels\n\n    ! Internal counters\n    integer :: i, j, k, ni, nj\n    integer :: m_1, i_1, j_1\n\n    ! Pre-computed constants\n    double precision :: r_width2\n    double precision :: c_width2\n    double precision :: inv_cut\n\n    ! Temporary variables necessary for parallelization\n    double precision :: l2dist\n    double precision, allocatable, dimension(:,:) :: atomic_distance\n\n    ! Pre-computed terms in the full distance matrix\n    double precision, allocatable, dimension(:,:) :: selfl21\n\n    ! Pre-computed sine terms\n    double precision, allocatable, dimension(:,:,:) :: sin1\n\n    ! Value of PI at full FORTRAN precision.\n    double precision, parameter :: pi = 4.0d0 * atan(1.0d0)\n\n    r_width2 = r_width**2\n    c_width2 = c_width**2\n\n    inv_cut = pi / (2.0d0 * cut_distance)\n    inv_sigma2(:) = -1.0d0 / (sigmas(:))**2\n\n    allocate(sin1(nm1, maxval(n1), maxval(n1)))\n\n    !$OMP PARALLEL DO PRIVATE(ni)\n    do i = 1, nm1\n        ni = n1(i)\n        do m_1 = 1, ni\n            do i_1 = 1, ni\n                sin1(i, i_1, m_1) = 1.0d0 - sin(q1(i,i_1,1,m_1) * inv_cut)\n            enddo\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    allocate(selfl21(nm1, maxval(n1)))\n\n    !$OMP PARALLEL DO PRIVATE(ni)\n    do i = 1, nm1\n        ni = n1(i)\n        do i_1 = 1, ni\n            selfl21(i,i_1) = atomic_distl2(q1(i,i_1,:,:), q1(i,i_1,:,:), n1(i), n1(i), &\n                & sin1(i,i_1,:), sin1(i,i_1,:), width, cut_distance, r_width, c_width)\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    allocate(atomic_distance(maxval(n1), maxval(n1)))\n\n    kernels(:,:,:) = 0.0d0\n    atomic_distance(:,:) = 0.0d0\n\n    !$OMP PARALLEL DO PRIVATE(l2dist,atomic_distance,ni,nj) schedule(dynamic)\n    do j = 1, nm1\n        nj = n1(j)\n        do i = 1, j\n            ni = n1(i)\n\n            atomic_distance(:,:) = 0.0d0\n\n            do i_1 = 1, ni\n                do j_1 = 1, nj\n\n                    l2dist = atomic_distl2(q1(i,i_1,:,:), q1(j,j_1,:,:), n1(i), n1(j), &\n                        & sin1(i,i_1,:), sin1(j,j_1,:), width, cut_distance, r_width, c_width)\n\n                    l2dist = selfl21(i,i_1) + selfl21(j,j_1) - 2.0d0 * l2dist &\n                        & * (r_width2/(r_width2 + (z1(i,i_1,1) - z1(j,j_1,1))**2) &\n                        & * c_width2/(c_width2 + (z1(i,i_1,2) - z1(j,j_1,2))**2))\n\n                    atomic_distance(i_1,j_1) = l2dist\n\n                enddo\n            enddo\n\n            do k = 1, nsigmas\n                kernels(k, i, j) =  sum(exp(atomic_distance(:ni,:nj) * inv_sigma2(k)))\n                kernels(k, j, i) =  kernels(k, i, j)\n            enddo\n\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    deallocate(atomic_distance)\n    deallocate(selfl21)\n    deallocate(sin1)\n\nend subroutine fget_local_symmetric_kernels_arad\n\nsubroutine fget_atomic_kernels_arad(q1, q2, z1, z2, n1, n2, sigmas, na1, na2, nsigmas, &\n        & width, cut_distance, r_width, c_width, kernels)\n\n    use arad, only: atomic_distl2\n\n    implicit none\n\n    ! ARAD descriptors for each atom in the training set, format (i,5,m_1)\n    double precision, dimension(:,:,:), intent(in) :: q1\n    double precision, dimension(:,:,:), intent(in) :: q2\n\n    ! ARAD atom-types for each atom, format (i, 2)\n    double precision, dimension(:,:), intent(in) :: z1\n    double precision, dimension(:,:), intent(in) :: z2\n\n    ! Sigma in the Gaussian kernel\n    double precision, dimension(:), intent(in) :: sigmas\n\n    ! List of numbers of atoms in each molecule\n    integer, dimension(:), intent(in) :: n1\n    integer, dimension(:), intent(in) :: n2\n\n    ! Number of atom\n    integer, intent(in) :: na1\n    integer, intent(in) :: na2\n\n    ! Number of sigmas\n    integer, intent(in) :: nsigmas\n\n    ! -1.0 / sigma^2 for use in the kernel\n    double precision, dimension(nsigmas) :: inv_sigma2\n\n    ! ARAD parameters\n    double precision, intent(in) :: width\n    double precision, intent(in) :: cut_distance\n    double precision, intent(in) :: r_width\n    double precision, intent(in) :: c_width\n\n    ! Resulting alpha vector\n    double precision, dimension(nsigmas,na1,na2), intent(out) :: kernels\n\n    ! Internal counters\n    integer :: i, j, k, ni\n    integer :: m_1\n\n    ! Pre-computed constants\n    double precision :: r_width2\n    double precision :: c_width2\n    double precision :: inv_cut\n\n    ! Temporary variables necessary for parallelization\n    double precision :: l2dist\n\n    ! Pre-computed terms in the full distance matrix\n    double precision, allocatable, dimension(:) :: selfl21\n    double precision, allocatable, dimension(:) :: selfl22\n\n    ! Pre-computed sine terms\n    double precision, allocatable, dimension(:,:) :: sin1\n    double precision, allocatable, dimension(:,:) :: sin2\n\n    ! Value of PI at full FORTRAN precision.\n    double precision, parameter :: pi = 4.0d0 * atan(1.0d0)\n\n    r_width2 = r_width**2\n    c_width2 = c_width**2\n\n    inv_cut = pi / (2.0d0 * cut_distance)\n    inv_sigma2(:) = -1.0d0 / (sigmas(:))**2\n\n    allocate(sin1(na1, maxval(n1)))\n    allocate(sin2(na2, maxval(n2)))\n\n    !$OMP PARALLEL DO PRIVATE(ni)\n    do i = 1, na1\n        ni = n1(i)\n        do m_1 = 1, ni\n            sin1(i, m_1) = 1.0d0 - sin(q1(i,1,m_1) * inv_cut)\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    !$OMP PARALLEL DO PRIVATE(ni)\n    do i = 1, na2\n        ni = n2(i)\n        do m_1 = 1, ni\n            sin2(i, m_1) = 1.0d0 - sin(q2(i,1,m_1) * inv_cut)\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    allocate(selfl21(na1))\n    allocate(selfl22(na2))\n\n    !$OMP PARALLEL DO PRIVATE(ni)\n    do i = 1, na1\n        selfl21(i) = atomic_distl2(q1(i,:,:), q1(i,:,:), n1(i), n1(i), &\n            & sin1(i,:), sin1(i,:), width, cut_distance, r_width, c_width)\n    enddo\n    !$OMP END PARALLEL DO\n\n    !$OMP PARALLEL DO PRIVATE(ni)\n    do i = 1, na2\n        selfl22(i) = atomic_distl2(q2(i,:,:), q2(i,:,:), n2(i), n2(i), &\n            & sin2(i,:), sin2(i,:), width, cut_distance, r_width, c_width)\n    enddo\n    !$OMP END PARALLEL DO\n\n    kernels(:,:,:) = 0.0d0\n\n    !$OMP PARALLEL DO PRIVATE(l2dist) schedule(dynamic)\n    do j = 1, na2\n        do i = 1, na1\n\n            l2dist = atomic_distl2(q1(i,:,:), q2(j,:,:), n1(i), n2(j), &\n                & sin1(i,:), sin2(j,:), width, cut_distance, r_width, c_width)\n\n            l2dist = selfl21(i) + selfl22(j) - 2.0d0 * l2dist &\n                & * (r_width2/(r_width2 + (z1(i,1) - z2(j,1))**2) * &\n                & c_width2/(c_width2 + (z1(i,2) - z2(j,2))**2))\n\n            do k = 1, nsigmas\n                kernels(k, i, j) =  exp(l2dist * inv_sigma2(k))\n            enddo\n\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    deallocate(selfl21)\n    deallocate(selfl22)\n    deallocate(sin1)\n    deallocate(sin2)\n\nend subroutine fget_atomic_kernels_arad\n\n\nsubroutine fget_atomic_symmetric_kernels_arad(q1, z1, n1, sigmas, na1, nsigmas, &\n        & width, cut_distance, r_width, c_width, kernels)\n\n    use arad, only: atomic_distl2\n\n    implicit none\n\n    ! ARAD descriptors for each atom in the training set, format (i,5,m_1)\n    double precision, dimension(:,:,:), intent(in) :: q1\n\n    ! ARAD atom-types for each atom, format (i, 2)\n    double precision, dimension(:,:), intent(in) :: z1\n\n    ! Sigma in the Gaussian kernel\n    double precision, dimension(:), intent(in) :: sigmas\n\n    ! List of numbers of atoms in each molecule\n    integer, dimension(:), intent(in) :: n1\n\n    ! Number of atom\n    integer, intent(in) :: na1\n\n    ! Number of sigmas\n    integer, intent(in) :: nsigmas\n\n    ! -1.0 / sigma^2 for use in the kernel\n    double precision, dimension(nsigmas) :: inv_sigma2\n\n    ! ARAD parameters\n    double precision, intent(in) :: width\n    double precision, intent(in) :: cut_distance\n    double precision, intent(in) :: r_width\n    double precision, intent(in) :: c_width\n\n    ! Resulting alpha vector\n    double precision, dimension(nsigmas,na1,na1), intent(out) :: kernels\n\n    ! Internal counters\n    integer :: i, j, k, ni\n    integer :: m_1\n\n    ! Pre-computed constants\n    double precision :: r_width2\n    double precision :: c_width2\n    double precision :: inv_cut\n\n    ! Temporary variables necessary for parallelization\n    double precision :: l2dist\n\n    ! Pre-computed terms in the full distance matrix\n    double precision, allocatable, dimension(:) :: selfl21\n\n    ! Pre-computed sine terms\n    double precision, allocatable, dimension(:,:) :: sin1\n    \n    ! Value of PI at full FORTRAN precision.\n    double precision, parameter :: pi = 4.0d0 * atan(1.0d0)\n\n    r_width2 = r_width**2\n    c_width2 = c_width**2\n\n    inv_cut = pi / (2.0d0 * cut_distance)\n    inv_sigma2(:) = -1.0d0 / (sigmas(:))**2\n\n    allocate(sin1(na1, maxval(n1)))\n\n    !$OMP PARALLEL DO PRIVATE(ni)\n    do i = 1, na1\n        ni = n1(i)\n        do m_1 = 1, ni\n            sin1(i, m_1) = 1.0d0 - sin(q1(i,1,m_1) * inv_cut)\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    allocate(selfl21(na1))\n\n    !$OMP PARALLEL DO PRIVATE(ni)\n    do i = 1, na1\n        selfl21(i) = atomic_distl2(q1(i,:,:), q1(i,:,:), n1(i), n1(i), &\n            & sin1(i,:), sin1(i,:), width, cut_distance, r_width, c_width)\n    enddo\n    !$OMP END PARALLEL DO\n\n    kernels(:,:,:) = 0.0d0\n\n    !$OMP PARALLEL DO PRIVATE(l2dist) schedule(dynamic)\n    do j = 1, na1\n        do i = j, na1\n\n            l2dist = atomic_distl2(q1(i,:,:), q1(j,:,:), n1(i), n1(j), &\n                & sin1(i,:), sin1(j,:), width, cut_distance, r_width, c_width)\n\n            l2dist = selfl21(i) + selfl21(j) - 2.0d0 * l2dist &\n                & * (r_width2/(r_width2 + (z1(i,1) - z1(j,1))**2) * &\n                & c_width2/(c_width2 + (z1(i,2) - z1(j,2))**2))\n\n            do k = 1, nsigmas\n                kernels(k, i, j) =  exp(l2dist * inv_sigma2(k))\n                kernels(k, j, i) =  exp(l2dist * inv_sigma2(k))\n            enddo\n\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    deallocate(selfl21)\n    deallocate(sin1)\n\nend subroutine fget_atomic_symmetric_kernels_arad\n\n\nsubroutine fget_global_symmetric_kernels_arad(q1, z1, n1, sigmas, nm1, nsigmas, &\n        & width, cut_distance, r_width, c_width, kernels)\n\n    use arad, only: atomic_distl2\n\n    implicit none\n\n    ! ARAD descriptors for the training set, format (i,j_1,5,m_1)\n    double precision, dimension(:,:,:,:), intent(in) :: q1\n\n    ! ARAD atom-types for each atom in each molecule, format (i, j_1, 2)\n    double precision, dimension(:,:,:), intent(in) :: z1\n\n    ! List of numbers of atoms in each molecule\n    integer, dimension(:), intent(in) :: n1\n\n    ! Sigma in the Gaussian kernel\n    double precision, dimension(:), intent(in) :: sigmas\n\n    ! Number of molecules\n    integer, intent(in) :: nm1\n\n    ! Number of sigmas\n    integer, intent(in) :: nsigmas\n\n    ! -1.0 / sigma^2 for use in the kernel\n    double precision, dimension(nsigmas) :: inv_sigma2\n\n    ! ARAD parameters\n    double precision, intent(in) :: width\n    double precision, intent(in) :: cut_distance\n    double precision, intent(in) :: r_width\n    double precision, intent(in) :: c_width\n\n    ! Resulting alpha vector\n    double precision, dimension(nsigmas,nm1,nm1), intent(out) :: kernels\n\n    ! Internal counters\n    integer :: i, j, k, ni, nj\n    integer :: m_1, i_1, j_1\n\n    ! Pre-computed constants\n    double precision :: r_width2\n    double precision :: c_width2\n    double precision :: inv_cut\n\n    ! Temporary variables necessary for parallelization\n    double precision :: l2dist\n    double precision, allocatable, dimension(:,:) :: atomic_distance\n\n    ! Pre-computed terms in the full distance matrix\n    double precision, allocatable, dimension(:) :: selfl21\n\n    ! Pre-computed sine terms\n    double precision, allocatable, dimension(:,:,:) :: sin1\n\n    ! Value of PI at full FORTRAN precision.\n    double precision, parameter :: pi = 4.0d0 * atan(1.0d0)\n    double precision :: mol_dist\n\n    r_width2 = r_width**2\n    c_width2 = c_width**2\n\n    inv_cut = pi / (2.0d0 * cut_distance)\n    inv_sigma2(:) = -1.0d0 / (sigmas(:))**2\n\n    allocate(sin1(nm1, maxval(n1), maxval(n1)))\n\n    !$OMP PARALLEL DO PRIVATE(ni)\n    do i = 1, nm1\n        ni = n1(i)\n        do m_1 = 1, ni\n            do i_1 = 1, ni\n                sin1(i, i_1, m_1) = 1.0d0 - sin(q1(i,i_1,1,m_1) * inv_cut)\n            enddo\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    allocate(selfl21(nm1))\n\n    selfl21 = 0.0d0\n\n    !$OMP PARALLEL DO PRIVATE(ni) REDUCTION(+:selfl21)\n    do i = 1, nm1\n        ni = n1(i)\n        do i_1 = 1, ni\n            do j_1 = 1, ni\n\n                selfl21(i) = selfl21(i) + atomic_distl2(q1(i,i_1,:,:), q1(i,j_1,:,:), n1(i), n1(i), &\n                    & sin1(i,i_1,:), sin1(i,j_1,:), width, cut_distance, r_width, c_width) &\n                    & * (r_width2/(r_width2 + (z1(i,i_1,1) - z1(i,j_1,1))**2) * &\n                       & c_width2/(c_width2 + (z1(i,i_1,2) - z1(i,j_1,2))**2))\n\n            enddo\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    allocate(atomic_distance(maxval(n1), maxval(n1)))\n\n    kernels(:,:,:) = 0.0d0\n    atomic_distance(:,:) = 0.0d0\n\n    !$OMP PARALLEL DO PRIVATE(l2dist,atomic_distance,ni,nj,mol_dist) schedule(dynamic)\n    do j = 1, nm1\n        nj = n1(j)\n        do i = 1, j! nm1\n\n            ni = n1(i)\n\n            atomic_distance(:,:) = 0.0d0\n\n            do i_1 = 1, ni\n                do j_1 = 1, nj\n\n                    l2dist = atomic_distl2(q1(i,i_1,:,:), q1(j,j_1,:,:), n1(i), n1(j), &\n                        & sin1(i,i_1,:), sin1(j,j_1,:), width, cut_distance, r_width, c_width)\n\n                    L2dist =  l2dist * (r_width2/(r_width2 + (z1(i,i_1,1) - z1(j,j_1,1))**2) * &\n                                      & c_width2/(c_width2 + (z1(i,i_1,2) - z1(j,j_1,2))**2))\n\n                    atomic_distance(i_1,j_1) = l2dist\n\n                enddo\n            enddo\n\n            mol_dist = selfl21(i) + selfl21(j) - 2.0d0 * sum(atomic_distance(:ni,:nj))\n\n            do k = 1, nsigmas\n                kernels(k, i, j) =  exp(mol_dist * inv_sigma2(k))\n                kernels(k, j, i) =  kernels(k, i, j)\n            enddo\n\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    deallocate(atomic_distance)\n    deallocate(selfl21)\n    deallocate(sin1)\n\nend subroutine fget_global_symmetric_kernels_arad\n\n\nsubroutine fget_global_kernels_arad(q1, q2, z1, z2, n1, n2, sigmas, nm1, nm2, nsigmas, &\n        & width, cut_distance, r_width, c_width, kernels)\n\n    use arad, only: atomic_distl2\n\n    implicit none\n\n    ! ARAD descriptors for the training set, format (i,j_1,5,m_1)\n    double precision, dimension(:,:,:,:), intent(in) :: q1\n    double precision, dimension(:,:,:,:), intent(in) :: q2\n\n    ! ARAD atom-types for each atom in each molecule, format (i, j_1, 2)\n    double precision, dimension(:,:,:), intent(in) :: z1\n    double precision, dimension(:,:,:), intent(in) :: z2\n\n    ! List of numbers of atoms in each molecule\n    integer, dimension(:), intent(in) :: n1\n    integer, dimension(:), intent(in) :: n2\n\n    ! Sigma in the Gaussian kernel\n    double precision, dimension(:), intent(in) :: sigmas\n\n    ! Number of molecules\n    integer, intent(in) :: nm1\n    integer, intent(in) :: nm2\n\n    ! Number of sigmas\n    integer, intent(in) :: nsigmas\n\n    ! -1.0 / sigma^2 for use in the kernel\n    double precision, dimension(nsigmas) :: inv_sigma2\n\n    ! ARAD parameters\n    double precision, intent(in) :: width\n    double precision, intent(in) :: cut_distance\n    double precision, intent(in) :: r_width\n    double precision, intent(in) :: c_width\n\n    ! Resulting alpha vector\n    double precision, dimension(nsigmas,nm1,nm2), intent(out) :: kernels\n\n    ! Internal counters\n    integer :: i, j, k, ni, nj\n    integer :: m_1, i_1, j_1\n\n    ! Pre-computed constants\n    double precision :: r_width2\n    double precision :: c_width2\n    double precision :: inv_cut\n\n    ! Temporary variables necessary for parallelization\n    double precision :: l2dist\n    double precision, allocatable, dimension(:,:) :: atomic_distance\n\n    ! Pre-computed terms in the full distance matrix\n    double precision, allocatable, dimension(:) :: selfl21\n    double precision, allocatable, dimension(:) :: selfl22\n\n    ! Pre-computed sine terms\n    double precision, allocatable, dimension(:,:,:) :: sin1\n    double precision, allocatable, dimension(:,:,:) :: sin2\n\n    ! Value of PI at full FORTRAN precision.\n    double precision, parameter :: pi = 4.0d0 * atan(1.0d0)\n\n    double precision :: mol_dist\n\n    r_width2 = r_width**2\n    c_width2 = c_width**2\n\n    inv_cut = pi / (2.0d0 * cut_distance)\n    inv_sigma2(:) = -1.0d0 / (sigmas(:))**2\n\n    allocate(sin1(nm1, maxval(n1), maxval(n1)))\n    allocate(sin2(nm2, maxval(n2), maxval(n2)))\n\n    sin1 = 0.0d0\n    sin2 = 0.0d0\n\n    !$OMP PARALLEL DO PRIVATE(ni)\n    do i = 1, nm1\n        ni = n1(i)\n        do m_1 = 1, ni\n            do i_1 = 1, ni\n                if (q1(i,i_1,1,m_1) < cut_distance) then\n                    sin1(i, i_1, m_1) = 1.0d0 - sin(q1(i,i_1,1,m_1) * inv_cut)\n                endif\n            enddo\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    !$OMP PARALLEL DO PRIVATE(ni)\n    do i = 1, nm2\n        ni = n2(i)\n        do m_1 = 1, ni\n            do i_1 = 1, ni\n                if (q2(i,i_1,1,m_1) < cut_distance) then\n                    sin2(i, i_1, m_1) = 1.0d0 - sin(q2(i,i_1,1,m_1) * inv_cut)\n                endif\n            enddo\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    allocate(selfl21(nm1))\n    allocate(selfl22(nm2))\n\n    selfl21 = 0.0d0\n    selfl22 = 0.0d0\n\n    !$OMP PARALLEL DO PRIVATE(ni) REDUCTION(+:selfl21)\n    do i = 1, nm1\n        ni = n1(i)\n        do i_1 = 1, ni\n            do j_1 = 1, ni\n\n                selfl21(i) = selfl21(i) + atomic_distl2(q1(i,i_1,:,:), q1(i,j_1,:,:), n1(i), n1(i), &\n                    & sin1(i,i_1,:), sin1(i,j_1,:), width, cut_distance, r_width, c_width) &\n                    & * (r_width2/(r_width2 + (z1(i,i_1,1) - z1(i,j_1,1))**2) * &\n                       & c_width2/(c_width2 + (z1(i,i_1,2) - z1(i,j_1,2))**2))\n\n            enddo\n\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    !$OMP PARALLEL DO PRIVATE(ni) REDUCTION(+:selfl22)\n    do i = 1, nm2\n        ni = n2(i)\n        do i_1 = 1, ni\n            do j_1 = 1, ni\n\n                selfl22(i) = selfl22(i) + atomic_distl2(q2(i,i_1,:,:), q2(i,j_1,:,:), n2(i), n2(i), &\n                    & sin2(i,i_1,:), sin2(i,j_1,:), width, cut_distance, r_width, c_width) &\n                    &* (r_width2/(r_width2 + (z2(i,i_1,1) - z2(i,j_1,1))**2) * &\n                      & c_width2/(c_width2 + (z2(i,i_1,2) - z2(i,j_1,2))**2))\n\n\n            enddo\n\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n\n    allocate(atomic_distance(maxval(n1), maxval(n2)))\n\n    kernels(:,:,:) = 0.0d0\n    atomic_distance(:,:) = 0.0d0\n\n\n    !$OMP PARALLEL DO PRIVATE(l2dist,atomic_distance,ni,nj,mol_dist) schedule(dynamic)\n\n    do j = 1, nm2\n        nj = n2(j)\n        do i = 1, nm1\n            ni = n1(i)\n\n            atomic_distance(:,:) = 0.0d0\n\n            do i_1 = 1, ni\n                do j_1 = 1, nj\n\n                    l2dist = atomic_distl2(q1(i,i_1,:,:), q2(j,j_1,:,:), n1(i), n2(j), &\n                        & sin1(i,i_1,:), sin2(j,j_1,:), width, cut_distance, r_width, c_width)\n\n\n                    L2dist =  l2dist * (r_width2/(r_width2 + (z1(i,i_1,1) - z2(j,j_1,1))**2) * &\n                       & c_width2/(c_width2 + (z1(i,i_1,2) - z2(j,j_1,2))**2))\n\n\n                    atomic_distance(i_1,j_1) = l2dist\n\n                enddo\n            enddo\n\n            mol_dist = selfl21(i) + selfl22(j) - 2.0d0 * sum(atomic_distance(:ni,:nj))\n\n            do k = 1, nsigmas\n                kernels(k, i, j) =  exp(mol_dist * inv_sigma2(k))\n\n            enddo\n\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    deallocate(atomic_distance)\n    deallocate(selfl21)\n    deallocate(selfl22)\n    deallocate(sin1)\n    deallocate(sin2)\n\nend subroutine fget_global_kernels_arad\n"
  },
  {
    "path": "qml/driver/driver_mpi.f90",
    "content": "! MIT License\n!\n! Copyright (c) 2016 Anders Steen Christensen, Guido Falk von Rudorff\n!\n! Permission is hereby granted, free of charge, to any person obtaining a copy\n! of this software and associated documentation files (the \"Software\"), to deal\n! in the Software without restriction, including without limitation the rights\n! to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n! copies of the Software, and to permit persons to whom the Software is\n! furnished to do so, subject to the following conditions:\n!\n! The above copyright notice and this permission notice shall be included in all\n! copies or substantial portions of the Software.\n!\n! THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n! IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n! FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n! AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n! LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n! OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n! SOFTWARE.\n\n\n! prototype external calculator of the kernel matrix and solver for alpha coefficients\n! makes use of a PBLAS implementation, here the MKL variant\n! core idea is to distribute the kernel matrix across MPI ranks to allow out-of-core datasets to be processed\n! \n! CSCS: \n!   load modules PrgEnv-cray/6.0.4 cray-mpich/7.6.0 daint-gpu intel/17.0.4.196  \n!   build with ifort driver_mpi.f90 -o driver_mpi  -L${MKLROOT}/lib/intel64 -Wl,--no-as-needed -lmkl_scalapack_lp64 -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -lpthread -lm -ldl  -m64 -I${MKLROOT}/include -Og -g -Wall -Wextra -pedantic -fimplicit-none -fcheck=all -fbacktrace\nprogram qml_driver\n    use mpi\n    implicit none\n\n    double precision, allocatable, dimension(:,:) :: Q\n    double precision, allocatable, dimension(:):: Y\n    \n    double precision :: sigma\n    integer :: rep_size\n    integer :: n_molecules\n\n    double precision, allocatable, dimension(:) :: alphas\n\n    integer :: info\n    integer :: na, i, numroc\n    integer :: local_i, local_j, global_i, global_j\n\n    integer :: lwork\n    double precision, dimension(:), allocatable :: work\n    double precision, dimension(:,:), allocatable :: local_K, local_B\n\n    ! pblacs data structures\n    integer :: local_K_rows, local_K_cols\n    integer :: local_B_rows, local_B_cols\n    integer :: local_id, num_ranks, ranks_rows, ranks_cols, context\n    integer :: local_rank_col, local_rank_row, block_size\n    integer :: ierr\n    integer, dimension(9) :: desca, descb\n    integer, dimension(2) :: dims\n    double precision, dimension(2) :: work_query\n    \n    ! init pblacs and set cartesian grid of MPI ranks\n    call blacs_pinfo(local_id, num_ranks)\n\n    dims = 0\n    call MPI_Dims_create(num_ranks, 2, dims, ierr)\n    ranks_rows = dims(1)\n    ranks_cols = dims(2)\n\n    block_size = 100\n\n    ! create BLACS context\n    call blacs_get(0, 0, context)\n    call blacs_gridinit(context, 'R', ranks_rows, ranks_cols)\n    call blacs_gridinfo(context, ranks_rows, ranks_cols, &\n        local_rank_row, local_rank_col)\n\n    ! Read hyperparameters and arrat suzes\n    open(unit = 9, file = \"parameters.fout\", form=\"formatted\")\n\n        read(9,*) sigma, rep_size, n_molecules\n\n        ! Allocate labels\n        allocate(Y(n_molecules))\n\n        read(9,*) Y(:n_molecules)\n\n    close(9)\n    \n    ! allocate alphas\n    allocate(alphas(n_molecules))\n    ! Allocate representations\n    allocate(Q(n_molecules, rep_size))\n\n    ! Read representations\n    open(unit = 9, file = \"representations.fout\", form=\"formatted\")\n        \n        ! Read representaions for each molecule\n        do i = 1, n_molecules \n            read(9,*) Q(i,:rep_size)\n        enddo\n\n    close(9)\n\n    ! Size of kernel\n    na = size(Q, dim=1)\n\n    ! Allocate kernel and output\n    local_K_rows = numroc(na, block_size, local_rank_row, 0, ranks_rows)\n    local_K_cols = numroc(na, block_size, local_rank_col, 0, ranks_cols)\n    allocate(local_K(local_K_rows, local_K_cols))\n    local_B_rows = numroc(na, block_size, local_rank_row, 0, ranks_rows)\n    local_B_cols = numroc(1, block_size, local_rank_col, 0, ranks_cols)\n    allocate(local_B(local_B_rows, local_B_cols))\n\n    ! Calculate Laplacian kernel\n    do local_j = 1, local_K_cols\n        call l2g(local_j, local_rank_col, ranks_cols, &\n                block_size, global_j)\n        do local_i = 1, local_K_rows\n            call l2g(local_i, local_rank_row, ranks_rows, &\n                block_size, global_i)\n            local_K(local_i, local_j) = exp(-sum(abs(Q(global_j,:) - Q(global_i,:)))/sigma)\n        enddo\n    enddo\n\n    ! Setup variables for LAPACK\n    call descinit(desca, na, na, block_size, block_size, 0, 0, context, MAX(1, local_K_rows), info)\n    call descinit(descb, na, 1, block_size, block_size, 0, 0, context, MAX(1, local_B_rows), info)\n\n    ! Allocate local work arrays\n    call pdgels(\"N\", na, na, 1, local_K, 1, 1, desca, local_B, 1, 1, DESCB, work_query, -1, info)\n    lwork = INT(work_query(1))\n    allocate(work(lwork))\n\n    ! copy data\n    local_B = 0.0d0\n    if (local_B_cols .ne. 0) then\n        do local_i = 1, local_B_rows\n            call l2g(local_i, local_rank_row, ranks_rows, block_size, global_i)\n            local_B(local_i, 1) = y(global_i)\n        enddo\n    end if\n\n    ! Solver\n    call pdgels(\"N\", na, na, 1, local_K, 1, 1, desca, local_B, 1, 1, DESCB, work, lwork, info)\n\n    ! Copy LAPACK output\n    alphas = 0.0d0\n    if (local_B_cols .ne. 0) then\n        do local_i = 1, local_B_rows\n            call l2g(local_i, local_rank_row, ranks_rows, block_size, global_i)\n            alphas(global_i) = local_B(local_i, 1)\n        enddo\n    endif\n    call DGSUM2D(context, \"All\", \"1-tree\", na, 1, alphas, 1, -1, -1)\n\n    ! Save alphas to file\n    if (local_id .eq. 0) then\n        open(unit = 9, file = \"alphas_mpi.fout\", form=\"formatted\")\n            write(9,*) alphas(:)\n        close(9)\n    end if\n   \n    ! Tear down MPI\n    call blacs_exit(0)\n\n    ! Clean up \n    deallocate(work)\n    deallocate(local_B)\n    deallocate(Q)\n    deallocate(local_K)\n    deallocate(Y)    \n    deallocate(alphas)    \n\nend program qml_driver\n! convert local index to global index in block-cyclic distribution\n\n   subroutine l2g(il,p,np,nb,i)\n\n   implicit none\n   integer :: il   ! local array index, input\n   integer :: p    ! processor array index, input\n   integer :: np   ! processor array dimension, input\n   integer :: nb   ! block size, input\n   integer :: i    ! global array index, output\n   integer :: ilm1   \n\n   ilm1 = il-1\n   i    = (((ilm1/nb) * np) + p)*nb + mod(ilm1,nb) + 1\n\n   return\n   end subroutine l2g\n"
  },
  {
    "path": "qml/fchl/__init__.py",
    "content": "# MIT License\n#\n# Copyright (c) 2017 Anders S. Christensen, Felix A. Faber\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\nfrom .fchl_representations import *\nfrom .fchl_scalar_kernels import *\nfrom .fchl_force_kernels import *\nfrom .fchl_electric_field_kernels import *\n"
  },
  {
    "path": "qml/fchl/fchl_electric_field_kernels.py",
    "content": "# MIT License\n#\n# Copyright (c) 2017-2018 Felix Faber and Anders Steen Christensen\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\nfrom __future__ import absolute_import\n\nimport numpy as np\nimport copy\n\nfrom .ffchl_module import fget_ef_gaussian_process_kernels_fchl \nfrom .ffchl_module import fget_ef_atomic_local_kernels_fchl\nfrom .ffchl_module import fget_ef_atomic_local_gradient_kernels_fchl\n\nfrom .fchl_kernel_functions import get_kernel_parameters\n\nfrom qml.utils.alchemy import get_alchemy\n\n\n# def get_local_kernels_ef(A, B, verbose=False, df=0.01, ef_scaling=0.01,\\\n#         two_body_scaling=np.sqrt(8), three_body_scaling=1.6,\n#         two_body_width=0.2, three_body_width=np.pi,\n#         two_body_power=4.0, three_body_power=2.0,\n#         cut_start=1.0, cut_distance=5.0,\n#         fourier_order=1, alchemy=\"periodic-table\",\n#         alchemy_period_width=1.6, alchemy_group_width=1.6, \n#         kernel=\"gaussian\", kernel_args=None):\n#     \"\"\" Calculates the Gaussian kernel matrix K, where :math:`K_{ij}`:\n# \n#             :math:`K_{ij} = \\\\exp \\\\big( -\\\\frac{\\\\|A_i - B_j\\\\|_2^2}{2\\sigma^2} \\\\big)`\n# \n#         Where :math:`A_{i}` and :math:`B_{j}` are FCHL representation vectors.\n#         K is calculated analytically using an OpenMP parallel Fortran routine.\n#         Note, that this kernel will ONLY work with FCHL representations as input.\n# \n#         :param A: Array of FCHL representation - shape=(N, maxsize, 5, maxneighbors).\n#         :type A: numpy array\n#         :param B: Array of FCHL representation - shape=(M, maxsize, 5, maxneighbors).\n#         :type B: numpy array\n# \n#         :param two_body_scaling: Weight for 2-body terms.\n#         :type two_body_scaling: float\n#         :param three_body_scaling: Weight for 3-body terms.\n#         :type three_body_scaling: float\n# \n#         :param two_body_width: Gaussian width for 2-body terms\n#         :type two_body_width: float\n#         :param three_body_width: Gaussian width for 3-body terms.\n#         :type three_body_width: float\n# \n#         :param two_body_power: Powerlaw for :math:`r^{-n}` 2-body terms.\n#         :type two_body_power: float\n#         :param three_body_power: Powerlaw for Axilrod-Teller-Muto 3-body term\n#         :type three_body_power: float\n# \n#         :param cut_start: The fraction of the cut-off radius at which cut-off damping start.\n#         :type cut_start: float\n#         :param cut_distance: Cut-off radius. (default=5 angstrom)\n#         :type cut_distance: float\n# \n#         :param fourier_order: 3-body Fourier-expansion truncation order.\n#         :type fourier_order: integer\n#         :param alchemy: Type of alchemical interpolation ``\"periodic-table\"`` or ``\"off\"`` are possible options. Disabling alchemical interpolation can yield dramatic speedups.\n#         :type alchemy: string\n# \n#         :param alchemy_period_width: Gaussian width along periods (columns) in the periodic table.\n#         :type alchemy_period_width: float\n#         :param alchemy_group_width: Gaussian width along groups (rows) in the periodic table.\n#         :type alchemy_group_width: float\n# \n#         :return: Array of FCHL kernel matrices matrix - shape=(n_sigmas, N, M),\n#         :rtype: numpy array\n#     \"\"\"\n# \n#     atoms_max = A.shape[1]\n#     neighbors_max = A.shape[3]\n# \n#     assert B.shape[1] == atoms_max, \"ERROR: Check FCHL representation sizes! code = 2\"\n#     assert B.shape[3] == neighbors_max, \"ERROR: Check FCHL representation sizes! code = 3\"\n# \n# \n#     nm1 = A.shape[0]\n#     nm2 = B.shape[0]\n# \n#     N1 = np.zeros((nm1),dtype=np.int32)\n#     N2 = np.zeros((nm2),dtype=np.int32)\n# \n#     for a in range(nm1):\n#         N1[a] = len(np.where(A[a,:,1,0] > 0.0001)[0])\n# \n#     for a in range(nm2):\n#         N2[a] = len(np.where(B[a,:,1,0] > 0.0001)[0])\n# \n#     neighbors1 = np.zeros((nm1, atoms_max), dtype=np.int32)\n#     neighbors2 = np.zeros((nm2, atoms_max), dtype=np.int32)\n# \n#     for a, representation in enumerate(A):\n#         ni = N1[a]\n#         for i, x in enumerate(representation[:ni]):\n#             neighbors1[a,i] = len(np.where(x[0]< cut_distance)[0])\n# \n#     for a, representation in enumerate(B):\n#         ni = N2[a]\n#         for i, x in enumerate(representation[:ni]):\n#             neighbors2[a,i] = len(np.where(x[0]< cut_distance)[0])\n# \n#     doalchemy, pd = get_alchemy(alchemy, emax=100, r_width=alchemy_group_width, c_width=alchemy_period_width)\n# \n#     kernel_idx, kernel_parameters, n_kernels = get_kernel_parameters(kernel, kernel_args)\n# \n#     return fget_kernels_fchl_ef(A, B, N1, N2, neighbors1, neighbors2, nm1, nm2, n_kernels, \\\n#                 three_body_width, two_body_width, cut_start, cut_distance, fourier_order, pd, two_body_scaling, \n#                 three_body_scaling, doalchemy, two_body_power, three_body_power, ef_scaling, df, kernel_idx, kernel_parameters)\n\ndef get_atomic_local_electric_field_gradient_kernels(A, B, verbose=False, df=0.01, ef_scaling=0.01,\\\n        two_body_scaling=np.sqrt(8), three_body_scaling=1.6,\n        two_body_width=0.2, three_body_width=np.pi,\n        two_body_power=4.0, three_body_power=2.0,\n        cut_start=1.0, cut_distance=5.0,\n        fourier_order=1, alchemy=\"periodic-table\",\n        alchemy_period_width=1.6, alchemy_group_width=1.6, \n        kernel=\"gaussian\", kernel_args=None):\n    \"\"\" Calculates the Gaussian kernel matrix K, where :math:`K_{ij}`:\n\n            :math:`K_{ij} = \\\\exp \\\\big( -\\\\frac{\\\\|A_i - B_j\\\\|_2^2}{2\\sigma^2} \\\\big)`\n\n        Where :math:`A_{i}` and :math:`B_{j}` are FCHL representation vectors.\n        K is calculated analytically using an OpenMP parallel Fortran routine.\n        Note, that this kernel will ONLY work with FCHL representations as input.\n\n        :param A: Array of FCHL representation - shape=(N, maxsize, 5, maxneighbors).\n        :type A: numpy array\n        :param B: Array of FCHL representation - shape=(M, maxsize, 5, maxneighbors).\n        :type B: numpy array\n\n        :param two_body_scaling: Weight for 2-body terms.\n        :type two_body_scaling: float\n        :param three_body_scaling: Weight for 3-body terms.\n        :type three_body_scaling: float\n\n        :param two_body_width: Gaussian width for 2-body terms\n        :type two_body_width: float\n        :param three_body_width: Gaussian width for 3-body terms.\n        :type three_body_width: float\n\n        :param two_body_power: Powerlaw for :math:`r^{-n}` 2-body terms.\n        :type two_body_power: float\n        :param three_body_power: Powerlaw for Axilrod-Teller-Muto 3-body term\n        :type three_body_power: float\n\n        :param cut_start: The fraction of the cut-off radius at which cut-off damping start.\n        :type cut_start: float\n        :param cut_distance: Cut-off radius. (default=5 angstrom)\n        :type cut_distance: float\n\n        :param fourier_order: 3-body Fourier-expansion truncation order.\n        :type fourier_order: integer\n        :param alchemy: Type of alchemical interpolation ``\"periodic-table\"`` or ``\"off\"`` are possible options. Disabling alchemical interpolation can yield dramatic speedups.\n        :type alchemy: string\n\n        :param alchemy_period_width: Gaussian width along periods (columns) in the periodic table.\n        :type alchemy_period_width: float\n        :param alchemy_group_width: Gaussian width along groups (rows) in the periodic table.\n        :type alchemy_group_width: float\n\n        :return: Array of FCHL kernel matrices matrix - shape=(n_sigmas, N, M),\n        :rtype: numpy array\n    \"\"\"\n\n    atoms_max = A.shape[1]\n    neighbors_max = A.shape[3]\n\n    # assert B.shape[1] == atoms_max, \"ERROR: Check FCHL representation sizes! code = 2\"\n    # assert B.shape[3] == neighbors_max, \"ERROR: Check FCHL representation sizes! code = 3\"\n\n\n    nm1 = A.shape[0]\n    nm2 = B.shape[0]\n\n    N1 = np.zeros((nm1),dtype=np.int32)\n    N2 = np.zeros((nm2),dtype=np.int32)\n\n    for a in range(nm1):\n        N1[a] = len(np.where(A[a,:,1,0] > 0.0001)[0])\n\n    for a in range(nm2):\n        N2[a] = len(np.where(B[a,:,1,0] > 0.0001)[0])\n\n    neighbors1 = np.zeros((nm1, atoms_max), dtype=np.int32)\n    neighbors2 = np.zeros((nm2, atoms_max), dtype=np.int32)\n\n    for a, representation in enumerate(A):\n        ni = N1[a]\n        for i, x in enumerate(representation[:ni]):\n            neighbors1[a,i] = len(np.where(x[0]< cut_distance)[0])\n\n    for a, representation in enumerate(B):\n        ni = N2[a]\n        for i, x in enumerate(representation[:ni]):\n            neighbors2[a,i] = len(np.where(x[0]< cut_distance)[0])\n\n    doalchemy, pd = get_alchemy(alchemy, emax=100, r_width=alchemy_group_width, c_width=alchemy_period_width)\n\n    kernel_idx, kernel_parameters, n_kernels = get_kernel_parameters(kernel, kernel_args)\n    \n    na1 = np.sum(N1)\n\n    return fget_ef_atomic_local_gradient_kernels_fchl(A, B, verbose, N1, N2, neighbors1, neighbors2, nm1, nm2, na1, n_kernels, \\\n                three_body_width, two_body_width, cut_start, cut_distance, fourier_order, pd, two_body_scaling, \n                three_body_scaling, doalchemy, two_body_power, three_body_power, ef_scaling, df, kernel_idx, kernel_parameters)\n\n    \ndef get_gaussian_process_electric_field_kernels(A, B, verbose=False, fields=None, df=0.01, ef_scaling=0.01,\n        two_body_scaling=np.sqrt(8), three_body_scaling=1.6,\n        two_body_width=0.2, three_body_width=np.pi,\n        two_body_power=4.0, three_body_power=2.0,\n        cut_start=1.0, cut_distance=5.0,\n        fourier_order=1, alchemy=\"periodic-table\",\n        alchemy_period_width=1.6, alchemy_group_width=1.6, \n        kernel=\"gaussian\", kernel_args=None):\n    \"\"\" Calculates the Gaussian kernel matrix K, where :math:`K_{ij}`:\n\n            :math:`K_{ij} = \\\\exp \\\\big( -\\\\frac{\\\\|A_i - B_j\\\\|_2^2}{2\\sigma^2} \\\\big)`\n\n        Where :math:`A_{i}` and :math:`B_{j}` are FCHL representation vectors.\n        K is calculated analytically using an OpenMP parallel Fortran routine.\n        Note, that this kernel will ONLY work with FCHL representations as input.\n\n        :param A: Array of FCHL representation - shape=(N, maxsize, 5, maxneighbors).\n        :type A: numpy array\n        :param B: Array of FCHL representation - shape=(M, maxsize, 5, maxneighbors).\n        :type B: numpy array\n\n        :param two_body_scaling: Weight for 2-body terms.\n        :type two_body_scaling: float\n        :param three_body_scaling: Weight for 3-body terms.\n        :type three_body_scaling: float\n\n        :param two_body_width: Gaussian width for 2-body terms\n        :type two_body_width: float\n        :param three_body_width: Gaussian width for 3-body terms.\n        :type three_body_width: float\n\n        :param two_body_power: Powerlaw for :math:`r^{-n}` 2-body terms.\n        :type two_body_power: float\n        :param three_body_power: Powerlaw for Axilrod-Teller-Muto 3-body term\n        :type three_body_power: float\n\n        :param cut_start: The fraction of the cut-off radius at which cut-off damping start.\n        :type cut_start: float\n        :param cut_distance: Cut-off radius. (default=5 angstrom)\n        :type cut_distance: float\n\n        :param fourier_order: 3-body Fourier-expansion truncation order.\n        :type fourier_order: integer\n        :param alchemy: Type of alchemical interpolation ``\"periodic-table\"`` or ``\"off\"`` are possible options. Disabling alchemical interpolation can yield dramatic speedups.\n        :type alchemy: string\n\n        :param alchemy_period_width: Gaussian width along periods (columns) in the periodic table.\n        :type alchemy_period_width: float\n        :param alchemy_group_width: Gaussian width along groups (rows) in the periodic table.\n        :type alchemy_group_width: float\n\n        :return: Array of FCHL kernel matrices matrix - shape=(n_sigmas, N, M),\n        :rtype: numpy array\n    \"\"\"\n\n    atoms_max = A.shape[1]\n    neighbors_max = A.shape[3]\n\n    assert B.shape[1] == atoms_max, \"ERROR: Check FCHL representation sizes! code = 2\"\n    assert B.shape[3] == neighbors_max, \"ERROR: Check FCHL representation sizes! code = 3\"\n\n\n    nm1 = A.shape[0]\n    nm2 = B.shape[0]\n\n    N1 = np.zeros((nm1),dtype=np.int32)\n    N2 = np.zeros((nm2),dtype=np.int32)\n\n    for a in range(nm1):\n        N1[a] = len(np.where(A[a,:,1,0] > 0.0001)[0])\n\n    for a in range(nm2):\n        N2[a] = len(np.where(B[a,:,1,0] > 0.0001)[0])\n\n    neighbors1 = np.zeros((nm1, atoms_max), dtype=np.int32)\n    neighbors2 = np.zeros((nm2, atoms_max), dtype=np.int32)\n\n    for a, representation in enumerate(A):\n        ni = N1[a]\n        for i, x in enumerate(representation[:ni]):\n            neighbors1[a,i] = len(np.where(x[0]< cut_distance)[0])\n\n    for a, representation in enumerate(B):\n        ni = N2[a]\n        for i, x in enumerate(representation[:ni]):\n            neighbors2[a,i] = len(np.where(x[0]< cut_distance)[0])\n\n    doalchemy, pd = get_alchemy(alchemy, emax=100, r_width=alchemy_group_width, c_width=alchemy_period_width)\n\n    kernel_idx, kernel_parameters, n_kernels = get_kernel_parameters(kernel, kernel_args)\n\n    F1 = np.zeros((nm1,3))\n    F2 = np.zeros((nm2,3))\n\n    if (fields is not None):\n\n        F1 = np.array(fields[0])\n        F2 = np.array(fields[1])\n\n    return fget_ef_gaussian_process_kernels_fchl(A, B, verbose, F1, F2, N1, N2, neighbors1, neighbors2, nm1, nm2, n_kernels, \\\n                three_body_width, two_body_width, cut_start, cut_distance, fourier_order, pd, two_body_scaling, \n                three_body_scaling, doalchemy, two_body_power, three_body_power, ef_scaling, df, kernel_idx, kernel_parameters)\n\n    \ndef get_kernels_ef_field(A, B, fields=None, df=0.01, ef_scaling=0.01,\\\n        two_body_scaling=np.sqrt(8), three_body_scaling=1.6,\n        two_body_width=0.2, three_body_width=np.pi,\n        two_body_power=4.0, three_body_power=2.0,\n        cut_start=1.0, cut_distance=5.0,\n        fourier_order=1, alchemy=\"periodic-table\",\n        alchemy_period_width=1.6, alchemy_group_width=1.6, \n        kernel=\"gaussian\", kernel_args=None):\n    \n    atoms_max = A.shape[1]\n    neighbors_max = A.shape[3]\n\n    assert B.shape[1] == atoms_max, \"ERROR: Check FCHL representation sizes! code = 2\"\n    assert B.shape[3] == neighbors_max, \"ERROR: Check FCHL representation sizes! code = 3\"\n\n\n    nm1 = A.shape[0]\n    nm2 = B.shape[0]\n\n    N1 = np.zeros((nm1),dtype=np.int32)\n    N2 = np.zeros((nm2),dtype=np.int32)\n\n    for a in range(nm1):\n        N1[a] = len(np.where(A[a,:,1,0] > 0.0001)[0])\n\n    for a in range(nm2):\n        N2[a] = len(np.where(B[a,:,1,0] > 0.0001)[0])\n\n    neighbors1 = np.zeros((nm1, atoms_max), dtype=np.int32)\n    neighbors2 = np.zeros((nm2, atoms_max), dtype=np.int32)\n\n    for a, representation in enumerate(A):\n        ni = N1[a]\n        for i, x in enumerate(representation[:ni]):\n            neighbors1[a,i] = len(np.where(x[0]< cut_distance)[0])\n\n    for a, representation in enumerate(B):\n        ni = N2[a]\n        for i, x in enumerate(representation[:ni]):\n            neighbors2[a,i] = len(np.where(x[0]< cut_distance)[0])\n\n    doalchemy, pd = get_alchemy(alchemy, emax=100, r_width=alchemy_group_width, c_width=alchemy_period_width)\n\n    kernel_idx, kernel_parameters, n_kernels = get_kernel_parameters(kernel, kernel_args)\n\n    F2 = np.zeros((nm2,3))\n\n    if (fields is not None):\n\n        F2 = np.array(fields)\n\n    na1 = np.sum(N1)\n\n    return fget_kernels_fchl_ef_field(A, B, F2, N1, N2, neighbors1, neighbors2, nm1, nm2, n_kernels, na1, \\\n                three_body_width, two_body_width, cut_start, cut_distance, fourier_order, pd, two_body_scaling, \n                three_body_scaling, doalchemy, two_body_power, three_body_power, ef_scaling, kernel_idx, kernel_parameters)\n\n#\n# Non-functional kernel for polarizabilites - unsure why it won't work\n#\n# def get_local_kernels_pol(A, B, df=1e-5, ef_scaling=1.0,\\\n#         two_body_scaling=np.sqrt(8), three_body_scaling=1.6,\n#         two_body_width=0.2, three_body_width=np.pi,\n#         two_body_power=4.0, three_body_power=2.0,\n#         cut_start=1.0, cut_distance=5.0,\n#         fourier_order=1, alchemy=\"periodic-table\",\n#         alchemy_period_width=1.6, alchemy_group_width=1.6, \n#         kernel=\"gaussian\", kernel_args=None):\n#     \"\"\" Calculates the Gaussian kernel matrix K, where :math:`K_{ij}`:\n# \n#             :math:`K_{ij} = \\\\exp \\\\big( -\\\\frac{\\\\|A_i - B_j\\\\|_2^2}{2\\sigma^2} \\\\big)`\n# \n#         Where :math:`A_{i}` and :math:`B_{j}` are FCHL representation vectors.\n#         K is calculated analytically using an OpenMP parallel Fortran routine.\n#         Note, that this kernel will ONLY work with FCHL representations as input.\n# \n#         :param A: Array of FCHL representation - shape=(N, maxsize, 5, maxneighbors).\n#         :type A: numpy array\n#         :param B: Array of FCHL representation - shape=(M, maxsize, 5, maxneighbors).\n#         :type B: numpy array\n# \n#         :param two_body_scaling: Weight for 2-body terms.\n#         :type two_body_scaling: float\n#         :param three_body_scaling: Weight for 3-body terms.\n#         :type three_body_scaling: float\n# \n#         :param two_body_width: Gaussian width for 2-body terms\n#         :type two_body_width: float\n#         :param three_body_width: Gaussian width for 3-body terms.\n#         :type three_body_width: float\n# \n#         :param two_body_power: Powerlaw for :math:`r^{-n}` 2-body terms.\n#         :type two_body_power: float\n#         :param three_body_power: Powerlaw for Axilrod-Teller-Muto 3-body term\n#         :type three_body_power: float\n# \n#         :param cut_start: The fraction of the cut-off radius at which cut-off damping start.\n#         :type cut_start: float\n#         :param cut_distance: Cut-off radius. (default=5 angstrom)\n#         :type cut_distance: float\n# \n#         :param fourier_order: 3-body Fourier-expansion truncation order.\n#         :type fourier_order: integer\n#         :param alchemy: Type of alchemical interpolation ``\"periodic-table\"`` or ``\"off\"`` are possible options. Disabling alchemical interpolation can yield dramatic speedups.\n#         :type alchemy: string\n# \n#         :param alchemy_period_width: Gaussian width along periods (columns) in the periodic table.\n#         :type alchemy_period_width: float\n#         :param alchemy_group_width: Gaussian width along groups (rows) in the periodic table.\n#         :type alchemy_group_width: float\n# \n#         :return: Array of FCHL kernel matrices matrix - shape=(n_sigmas, N, M),\n#         :rtype: numpy array\n#     \"\"\"\n# \n#     atoms_max = A.shape[1]\n#     neighbors_max = A.shape[3]\n# \n#     assert B.shape[1] == atoms_max, \"ERROR: Check FCHL representation sizes! code = 2\"\n#     assert B.shape[3] == neighbors_max, \"ERROR: Check FCHL representation sizes! code = 3\"\n# \n# \n#     nm1 = A.shape[0]\n#     nm2 = B.shape[0]\n# \n#     N1 = np.zeros((nm1),dtype=np.int32)\n#     N2 = np.zeros((nm2),dtype=np.int32)\n# \n#     for a in range(nm1):\n#         N1[a] = len(np.where(A[a,:,1,0] > 0.0001)[0])\n# \n#     for a in range(nm2):\n#         N2[a] = len(np.where(B[a,:,1,0] > 0.0001)[0])\n# \n#     neighbors1 = np.zeros((nm1, atoms_max), dtype=np.int32)\n#     neighbors2 = np.zeros((nm2, atoms_max), dtype=np.int32)\n# \n#     for a, representation in enumerate(A):\n#         ni = N1[a]\n#         for i, x in enumerate(representation[:ni]):\n#             neighbors1[a,i] = len(np.where(x[0]< cut_distance)[0])\n# \n#     for a, representation in enumerate(B):\n#         ni = N2[a]\n#         for i, x in enumerate(representation[:ni]):\n#             neighbors2[a,i] = len(np.where(x[0]< cut_distance)[0])\n# \n#     doalchemy, pd = get_alchemy(alchemy, emax=100, r_width=alchemy_group_width, c_width=alchemy_period_width)\n# \n#     kernel_idx, kernel_parameters, n_kernels = get_kernel_parameters(kernel, kernel_args)\n#     \n#     na1 = np.sum(N1)\n# \n#     return fget_kernels_fchl_ef_2ndderiv(A, B, N1, N2, neighbors1, neighbors2, nm1, nm2, na1, n_kernels, \\\n#                 three_body_width, two_body_width, cut_start, cut_distance, fourier_order, pd, two_body_scaling, \n#                 three_body_scaling, doalchemy, two_body_power, three_body_power, ef_scaling, df, kernel_idx, kernel_parameters)\n# \n"
  },
  {
    "path": "qml/fchl/fchl_force_kernels.py",
    "content": "# MIT License\n#\n# Copyright (c) 2017-2018 Felix Faber and Anders Steen Christensen\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\nfrom __future__ import absolute_import\n\nimport numpy as np\nimport copy\n\n\nfrom .ffchl_module import fget_gaussian_process_kernels_fchl\nfrom .ffchl_module import fget_local_gradient_kernels_fchl\nfrom .ffchl_module import fget_local_hessian_kernels_fchl\nfrom .ffchl_module import fget_local_symmetric_hessian_kernels_fchl\n\nfrom .ffchl_module import fget_force_alphas_fchl\nfrom .ffchl_module import fget_atomic_local_gradient_kernels_fchl\nfrom .ffchl_module import fget_atomic_local_gradient_5point_kernels_fchl\n\nfrom .fchl_kernel_functions import get_kernel_parameters\n\nfrom qml.utils.alchemy import get_alchemy\n\n\ndef get_gaussian_process_kernels(A, B, verbose=False, dx=0.005, \\\n        two_body_scaling=np.sqrt(8), three_body_scaling=1.6,\n        two_body_width=0.2, three_body_width=np.pi,\n        two_body_power=4.0, three_body_power=2.0,\n        cut_start=1.0, cut_distance=5.0,\n        fourier_order=1, alchemy=\"periodic-table\",\n        alchemy_period_width=1.6, alchemy_group_width=1.6,\n        kernel=\"gaussian\", kernel_args=None):\n\n    nm1 = A.shape[0]\n    nm2 = B.shape[0]\n\n    assert B.shape[1] == 3\n    assert B.shape[2] == 2\n    assert B.shape[5] == 5\n    assert A.shape[2] == 5\n    # assert B.shape[2] == 2\n    # assert B.shape[5] == 5\n\n    atoms_max = B.shape[4]\n    assert A.shape[1] == atoms_max\n    assert B.shape[3] == atoms_max\n\n    neighbors_max = B.shape[6]\n    assert A.shape[3] == neighbors_max\n\n\n    N1 = np.zeros((nm1),dtype=np.int32)\n\n    for a in range(nm1):\n        N1[a] = len(np.where(A[a,:,1,0] > 0.0001)[0])\n\n    neighbors1 = np.zeros((nm1, atoms_max), dtype=np.int32)\n\n    for a, representation in enumerate(A):\n        ni = N1[a]\n        for i, x in enumerate(representation[:ni]):\n            neighbors1[a,i] = len(np.where(x[0]< cut_distance)[0])\n\n    N2 = np.zeros((nm2),dtype=np.int32)\n\n    for a in range(nm2):\n        N2[a] = len(np.where(B[a,0,0,0,:,1,0] > 0.0001)[0])\n\n    neighbors2 = np.zeros((nm2, 3, 2, atoms_max, atoms_max), dtype=np.int32)\n\n    for m in range(nm2):\n        ni = N2[m]\n        for xyz in range(3):\n            for pm in range(2):\n                for i in range(ni):\n                    for a, x in enumerate(B[m,xyz,pm,i,:ni]):\n                        neighbors2[m,xyz,pm,i,a] = len(np.where(x[0]< cut_distance)[0])\n\n    doalchemy, pd = get_alchemy(alchemy, emax=100, r_width=alchemy_group_width, c_width=alchemy_period_width)\n\n    naq2 = np.sum(N2) * 3\n\n    kernel_idx, kernel_parameters, nsigmas = get_kernel_parameters(kernel, kernel_args)\n\n    return fget_gaussian_process_kernels_fchl(A, B, verbose, N1, N2, neighbors1, neighbors2, \\\n        nm1, nm2, naq2, nsigmas, three_body_width, two_body_width, cut_start, cut_distance, \\\n        fourier_order, pd, two_body_scaling, three_body_scaling, doalchemy, two_body_power, three_body_power, dx, kernel_idx, kernel_parameters)\n\n\ndef get_local_gradient_kernels(A, B, verbose=False, dx=0.005,\n        two_body_scaling=np.sqrt(8), three_body_scaling=1.6,\n        two_body_width=0.2, three_body_width=np.pi,\n        two_body_power=4.0, three_body_power=2.0,\n        cut_start=1.0, cut_distance=5.0,\n        fourier_order=1, alchemy=\"periodic-table\",\n        alchemy_period_width=1.6, alchemy_group_width=1.6,\n        kernel=\"gaussian\", kernel_args=None):\n\n    nm1 = A.shape[0]\n    nm2 = B.shape[0]\n\n    assert B.shape[1] == 3\n    assert B.shape[2] == 2\n    assert B.shape[5] == 5\n    assert A.shape[2] == 5\n    # assert B.shape[2] == 2\n    # assert B.shape[5] == 5\n\n    atoms_max = B.shape[4]\n    assert A.shape[1] == atoms_max\n    assert B.shape[3] == atoms_max\n\n    neighbors_max = B.shape[6]\n    assert A.shape[3] == neighbors_max\n\n\n    N1 = np.zeros((nm1),dtype=np.int32)\n\n    for a in range(nm1):\n        N1[a] = len(np.where(A[a,:,1,0] > 0.0001)[0])\n\n    neighbors1 = np.zeros((nm1, atoms_max), dtype=np.int32)\n\n    for a, representation in enumerate(A):\n        ni = N1[a]\n        for i, x in enumerate(representation[:ni]):\n            neighbors1[a,i] = len(np.where(x[0]< cut_distance)[0])\n\n    N2 = np.zeros((nm2),dtype=np.int32)\n\n    for a in range(nm2):\n        N2[a] = len(np.where(B[a,0,0,0,:,1,0] > 0.0001)[0])\n\n    neighbors2 = np.zeros((nm2, 3, 2, atoms_max, atoms_max), dtype=np.int32)\n\n    for m in range(nm2):\n        ni = N2[m]\n        for xyz in range(3):\n            for pm in range(2):\n                for i in range(ni):\n                    for a, x in enumerate(B[m,xyz,pm,i,:ni]):\n                        neighbors2[m,xyz,pm,i,a] = len(np.where(x[0]< cut_distance)[0])\n\n    doalchemy, pd = get_alchemy(alchemy, emax=100, r_width=alchemy_group_width, c_width=alchemy_period_width)\n\n    kernel_idx, kernel_parameters, nsigmas = get_kernel_parameters(kernel, kernel_args)\n\n    naq2 = np.sum(N2) * 3\n\n    return fget_local_gradient_kernels_fchl(A, B, verbose, N1, N2, neighbors1, neighbors2, \\\n        nm1, nm2, naq2, nsigmas, three_body_width, two_body_width, cut_start, cut_distance, \\\n        fourier_order, pd, two_body_scaling, three_body_scaling, doalchemy, two_body_power, three_body_power, dx, kernel_idx, kernel_parameters)\n\n\ndef get_local_hessian_kernels(A, B, verbose=False, dx=0.005,\n        two_body_scaling=np.sqrt(8), three_body_scaling=1.6,\n        two_body_width=0.2, three_body_width=np.pi,\n        two_body_power=4.0, three_body_power=2.0,\n        cut_start=1.0, cut_distance=5.0,\n        fourier_order=1, alchemy=\"periodic-table\",\n        alchemy_period_width=1.6, alchemy_group_width=1.6,\n        kernel=\"gaussian\", kernel_args=None):\n\n    nm1 = A.shape[0]\n    nm2 = B.shape[0]\n\n    assert A.shape[1] == 3\n    assert A.shape[2] == 2\n    assert A.shape[5] == 5\n    assert B.shape[1] == 3\n    assert B.shape[2] == 2\n    assert B.shape[5] == 5\n\n    atoms_max = A.shape[4]\n    assert A.shape[3] == atoms_max\n    assert B.shape[3] == atoms_max\n\n    neighbors_max = A.shape[6]\n    assert B.shape[6] == neighbors_max\n\n    N1 = np.zeros((nm1),dtype=np.int32)\n    N2 = np.zeros((nm2),dtype=np.int32)\n\n    for a in range(nm1):\n        N1[a] = len(np.where(A[a,0,0,0,:,1,0] > 0.0001)[0])\n\n    for a in range(nm2):\n        N2[a] = len(np.where(B[a,0,0,0,:,1,0] > 0.0001)[0])\n\n    neighbors1 = np.zeros((nm1, 3, 2, atoms_max, atoms_max), dtype=np.int32)\n    neighbors2 = np.zeros((nm2, 3, 2, atoms_max, atoms_max), dtype=np.int32)\n\n    for m in range(nm1):\n        ni = N1[m]\n        for xyz in range(3):\n            for pm in range(2):\n                for i in range(ni):\n                    for a, x in enumerate(A[m,xyz,pm,i,:ni]):\n                        neighbors1[m,xyz,pm,i,a] = len(np.where(x[0]< cut_distance)[0])\n\n    for m in range(nm2):\n        ni = N2[m]\n        for xyz in range(3):\n            for pm in range(2):\n                for i in range(ni):\n                    for a, x in enumerate(B[m,xyz,pm,i,:ni]):\n                        neighbors2[m,xyz,pm,i,a] = len(np.where(x[0]< cut_distance)[0])\n\n    doalchemy, pd = get_alchemy(alchemy, emax=100, r_width=alchemy_group_width, c_width=alchemy_period_width)\n\n    kernel_idx, kernel_parameters, nsigmas = get_kernel_parameters(kernel, kernel_args)\n\n\n    naq1 = np.sum(N1) * 3\n    naq2 = np.sum(N2) * 3\n\n    # print naq1, naq2, nsigmas\n    return fget_local_hessian_kernels_fchl(A, B, verbose, N1, N2, neighbors1, neighbors2, \\\n        nm1, nm2, naq1, naq2, nsigmas, three_body_width, two_body_width, cut_start, cut_distance, \\\n        fourier_order, pd, two_body_scaling, three_body_scaling, doalchemy, two_body_power, three_body_power, dx, kernel_idx, kernel_parameters)\n\n\ndef get_local_symmetric_hessian_kernels(A, verbose=False, dx=0.005,\n        two_body_scaling=np.sqrt(8), three_body_scaling=1.6,\n        two_body_width=0.2, three_body_width=np.pi,\n        two_body_power=4.0, three_body_power=2.0,\n        cut_start=1.0, cut_distance=5.0,\n        fourier_order=1, alchemy=\"periodic-table\",\n        alchemy_period_width=1.6, alchemy_group_width=1.6,\n        kernel=\"gaussian\", kernel_args=None):\n\n    nm1 = A.shape[0]\n\n    assert A.shape[1] == 3\n    assert A.shape[2] == 2\n    assert A.shape[5] == 5\n\n    atoms_max = A.shape[4]\n    assert A.shape[3] == atoms_max\n\n    neighbors_max = A.shape[6]\n\n    N1 = np.zeros((nm1),dtype=np.int32)\n\n    for a in range(nm1):\n        N1[a] = len(np.where(A[a,0,0,0,:,1,0] > 0.0001)[0])\n\n    neighbors1 = np.zeros((nm1, 3, 2, atoms_max, atoms_max), dtype=np.int32)\n\n    for m in range(nm1):\n        ni = N1[m]\n        for xyz in range(3):\n            for pm in range(2):\n                for i in range(ni):\n                    for a, x in enumerate(A[m,xyz,pm,i,:ni]):\n                        neighbors1[m,xyz,pm,i,a] = len(np.where(x[0]< cut_distance)[0])\n\n    doalchemy, pd = get_alchemy(alchemy, emax=100, r_width=alchemy_group_width, c_width=alchemy_period_width)\n\n    kernel_idx, kernel_parameters, nsigmas = get_kernel_parameters(kernel, kernel_args)\n\n\n    naq1 = np.sum(N1) * 3\n\n    return fget_local_symmetric_hessian_kernels_fchl(A, verbose, N1, neighbors1, nm1, naq1, nsigmas,  \\\n        three_body_width, two_body_width, cut_start, cut_distance, \\\n        fourier_order, pd, two_body_scaling, three_body_scaling, doalchemy, two_body_power, three_body_power, dx, kernel_idx, kernel_parameters)\n\n\ndef get_force_alphas(A, B, F, verbose=False, energy=None, dx=0.005, regularization=1e-7,\n        two_body_scaling=np.sqrt(8), three_body_scaling=1.6,\n        two_body_width=0.2, three_body_width=np.pi,\n        two_body_power=4.0, three_body_power=2.0,\n        cut_start=1.0, cut_distance=5.0,\n        fourier_order=1, alchemy=\"periodic-table\",\n        alchemy_period_width=1.6, alchemy_group_width=1.6,\n        kernel=\"gaussian\", kernel_args=None):\n    nm1 = A.shape[0]\n    nm2 = B.shape[0]\n\n    assert B.shape[1] == 3\n    assert B.shape[2] == 2\n    assert B.shape[5] == 5\n    assert A.shape[2] == 5\n    # assert B.shape[2] == 2\n    # assert B.shape[5] == 5\n\n    atoms_max = B.shape[4]\n    assert A.shape[1] == atoms_max\n    assert B.shape[3] == atoms_max\n\n    neighbors_max = B.shape[6]\n    assert A.shape[3] == neighbors_max\n\n\n    N1 = np.zeros((nm1),dtype=np.int32)\n\n    for a in range(nm1):\n        N1[a] = len(np.where(A[a,:,1,0] > 0.0001)[0])\n\n    neighbors1 = np.zeros((nm1, atoms_max), dtype=np.int32)\n\n    for a, representation in enumerate(A):\n        ni = N1[a]\n        for i, x in enumerate(representation[:ni]):\n            neighbors1[a,i] = len(np.where(x[0]< cut_distance)[0])\n\n    N2 = np.zeros((nm2),dtype=np.int32)\n\n    for a in range(nm2):\n        N2[a] = len(np.where(B[a,0,0,0,:,1,0] > 0.0001)[0])\n\n    neighbors2 = np.zeros((nm2, 3, 2, atoms_max, atoms_max), dtype=np.int32)\n\n    for m in range(nm2):\n        ni = N2[m]\n        for xyz in range(3):\n            for pm in range(2):\n                for i in range(ni):\n                    for a, x in enumerate(B[m,xyz,pm,i,:ni]):\n                        neighbors2[m,xyz,pm,i,a] = len(np.where(x[0]< cut_distance)[0])\n\n    doalchemy, pd = get_alchemy(alchemy, emax=100, r_width=alchemy_group_width, c_width=alchemy_period_width)\n\n    kernel_idx, kernel_parameters, nsigmas = get_kernel_parameters(kernel, kernel_args)\n\n    na1 = np.sum(N1)\n    naq2 = np.sum(N2) * 3\n\n    E = np.zeros((nm1))\n    if energy is not None:\n        E = energy\n\n    return fget_force_alphas_fchl(A, B, verbose, F, E, N1, N2, neighbors1, neighbors2, \\\n        nm1, nm2, na1, nsigmas,  three_body_width, two_body_width, cut_start, cut_distance, \\\n        fourier_order, pd, two_body_scaling, three_body_scaling, doalchemy, two_body_power,\n        three_body_power, dx, kernel_idx, kernel_parameters, regularization)\n\n\ndef get_atomic_local_gradient_kernels(A, B, verbose=False, dx = 0.005,\n        two_body_scaling=np.sqrt(8), three_body_scaling=1.6,\n        two_body_width=0.2, three_body_width=np.pi,\n        two_body_power=4.0, three_body_power=2.0,\n        cut_start=1.0, cut_distance=5.0,\n        fourier_order=1, alchemy=\"periodic-table\",\n        alchemy_period_width=1.6, alchemy_group_width=1.6,\n        kernel=\"gaussian\", kernel_args=None):\n\n    nm1 = A.shape[0]\n    nm2 = B.shape[0]\n\n    assert B.shape[1] == 3\n    assert B.shape[2] == 2\n    assert B.shape[5] == 5\n    assert A.shape[2] == 5\n\n    atoms_max = B.shape[4]\n    assert A.shape[1] == atoms_max\n    assert B.shape[3] == atoms_max\n\n    neighbors_max = B.shape[6]\n    assert A.shape[3] == neighbors_max\n\n\n    N1 = np.zeros((nm1),dtype=np.int32)\n\n    for a in range(nm1):\n        N1[a] = len(np.where(A[a,:,1,0] > 0.0001)[0])\n\n    neighbors1 = np.zeros((nm1, atoms_max), dtype=np.int32)\n\n    for a, representation in enumerate(A):\n        ni = N1[a]\n        for i, x in enumerate(representation[:ni]):\n            neighbors1[a,i] = len(np.where(x[0]< cut_distance)[0])\n\n    N2 = np.zeros((nm2),dtype=np.int32)\n\n    for a in range(nm2):\n        N2[a] = len(np.where(B[a,0,0,0,:,1,0] > 0.0001)[0])\n\n    neighbors2 = np.zeros((nm2, 3, 2, atoms_max, atoms_max), dtype=np.int32)\n\n    for m in range(nm2):\n        ni = N2[m]\n        for xyz in range(3):\n            for pm in range(2):\n                for i in range(ni):\n                    for a, x in enumerate(B[m,xyz,pm,i,:ni]):\n                        neighbors2[m,xyz,pm,i,a] = len(np.where(x[0]< cut_distance)[0])\n\n    doalchemy, pd = get_alchemy(alchemy, emax=100, r_width=alchemy_group_width, c_width=alchemy_period_width)\n\n    kernel_idx, kernel_parameters, nsigmas = get_kernel_parameters(kernel, kernel_args)\n\n\n    na1 = np.sum(N1)\n    naq2 = np.sum(N2) * 3\n\n    return fget_atomic_local_gradient_kernels_fchl(A, B, verbose, N1, N2, neighbors1, neighbors2, \\\n        nm1, nm2, na1, naq2, nsigmas, three_body_width, two_body_width, cut_start, cut_distance, \\\n        fourier_order, pd, two_body_scaling, three_body_scaling, doalchemy, two_body_power,\n        three_body_power, dx, kernel_idx, kernel_parameters)\n\n\ndef get_atomic_local_gradient_5point_kernels(A, B, verbose=False, dx = 0.005,\n        two_body_scaling=np.sqrt(8), three_body_scaling=1.6,\n        two_body_width=0.2, three_body_width=np.pi,\n        two_body_power=4.0, three_body_power=2.0,\n        cut_start=1.0, cut_distance=5.0,\n        fourier_order=1, alchemy=\"periodic-table\",\n        alchemy_period_width=1.6, alchemy_group_width=1.6,\n        kernel=\"gaussian\", kernel_args=None):\n\n    nm1 = A.shape[0]\n    nm2 = B.shape[0]\n\n    assert B.shape[1] == 3\n    assert B.shape[2] == 5\n    assert B.shape[5] == 5\n    assert A.shape[2] == 5\n\n    atoms_max = B.shape[4]\n    assert A.shape[1] == atoms_max\n    assert B.shape[3] == atoms_max\n\n    neighbors_max = B.shape[6]\n    assert A.shape[3] == neighbors_max\n\n\n    N1 = np.zeros((nm1),dtype=np.int32)\n\n    for a in range(nm1):\n        N1[a] = len(np.where(A[a,:,1,0] > 0.0001)[0])\n\n    neighbors1 = np.zeros((nm1, atoms_max), dtype=np.int32)\n\n    for a, representation in enumerate(A):\n        ni = N1[a]\n        for i, x in enumerate(representation[:ni]):\n            neighbors1[a,i] = len(np.where(x[0]< cut_distance)[0])\n\n    N2 = np.zeros((nm2),dtype=np.int32)\n\n    for a in range(nm2):\n        N2[a] = len(np.where(B[a,0,0,0,:,1,0] > 0.0001)[0])\n\n    neighbors2 = np.zeros((nm2, 3, 5, atoms_max, atoms_max), dtype=np.int32)\n\n    for m in range(nm2):\n        ni = N2[m]\n        for xyz in range(3):\n            for pm in range(5):\n                for i in range(ni):\n                    for a, x in enumerate(B[m,xyz,pm,i,:ni]):\n                        neighbors2[m,xyz,pm,i,a] = len(np.where(x[0]< cut_distance)[0])\n\n    doalchemy, pd = get_alchemy(alchemy, emax=100, r_width=alchemy_group_width, c_width=alchemy_period_width)\n\n    kernel_idx, kernel_parameters, nsigmas = get_kernel_parameters(kernel, kernel_args)\n\n\n    na1 = np.sum(N1)\n    naq2 = np.sum(N2) * 3\n\n    return fget_atomic_local_gradient_5point_kernels_fchl(A, B, verbose, N1, N2, neighbors1, neighbors2, \\\n        nm1, nm2, na1, naq2, nsigmas, three_body_width, two_body_width, cut_start, cut_distance, \\\n        fourier_order, pd, two_body_scaling, three_body_scaling, doalchemy, two_body_power,\n        three_body_power, dx, kernel_idx, kernel_parameters)\n"
  },
  {
    "path": "qml/fchl/fchl_kernel_functions.py",
    "content": "# MIT License\n#\n# Copyright (c) 2017 Anders Steen Christensen and Felix A. Faber\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\nfrom __future__ import division\nfrom __future__ import print_function\n\nimport numpy as np\nfrom copy import copy\n\nimport scipy\nfrom scipy.special import binom\nfrom scipy.special import factorial\n\nfrom .ffchl_module import ffchl_kernel_types as kt\n\n\ndef get_gaussian_parameters(tags):\n\n    if tags is None:\n        tags = {\"sigma\": [2.5],}\n\n    parameters = np.array(tags[\"sigma\"])\n\n    for i in range(len(parameters)):\n        parameters[i] = -0.5 / (parameters[i])**2\n\n    np.resize(parameters, (1,len(tags[\"sigma\"])))\n\n    n_kernels = len(tags[\"sigma\"])\n\n    return kt.gaussian, parameters, n_kernels\n\n\ndef get_linear_parameters(tags):\n\n    if tags is None:\n        tags = {\"c\": [0.0],}\n\n\n    parameters = np.array(tags[\"c\"])\n\n    np.resize(parameters, (1,len(tags[\"c\"])))\n    \n    n_kernels = len(tags[\"c\"])\n\n    return kt.linear, parameters, n_kernels\n\n\ndef get_polynomial_parameters(tags):\n    \n    if tags is None:\n        tags = {\n            \"alpha\": [1.0],\n            \"c\": [0.0],\n            \"d\": [1.0]\n        }\n\n    parameters = np.array([\n                tags[\"alpha\"],\n                tags[\"c\"],\n                tags[\"d\"]\n            ]).T\n    assert len(tags[\"alpha\"]) == len(tags[\"c\"])\n    assert len(tags[\"alpha\"]) == len(tags[\"d\"])\n\n    n_kernels = len(tags[\"alpha\"])\n    return kt.polynomial, parameters, n_kernels\n\n\ndef get_sigmoid_parameters(tags):\n    \n    if tags is None:\n        tags = {\n            \"alpha\": [1.0],\n            \"c\": [0.0],\n\n        }\n\n    parameters = np.array([\n                tags[\"alpha\"],\n                tags[\"c\"],\n            ]).T\n    assert len(tags[\"alpha\"]) == len(tags[\"c\"])\n    n_kernels = len(tags[\"alpha\"])\n\n    return kt.sigmoid, parameters, n_kernels\n\n\ndef get_multiquadratic_parameters(tags):\n    \n    if tags is None:\n        tags = {\n            \"c\": [0.0],\n\n        }\n\n    parameters = np.array([\n                tags[\"c\"],\n            ]).T\n    \n    np.resize(parameters, (1,len(tags[\"c\"])))\n    n_kernels = len(tags[\"c\"])\n    \n    return kt.multiquadratic, parameters, n_kernels\n\n\ndef get_inverse_multiquadratic_parameters(tags):\n    \n    if tags is None:\n        tags = {\n            \"c\": [0.0],\n\n        }\n\n    parameters = np.array([\n                tags[\"c\"],\n            ]).T\n    \n    np.resize(parameters, (1,len(tags[\"c\"])))\n    n_kernels = len(tags[\"c\"])\n    \n    return kt.inv_multiquadratic, parameters, n_kernels\n\n\ndef get_bessel_parameters(tags):\n    \n    if tags is None:\n        tags = {\n            \"sigma\": [1.0],\n            \"v\": [1.0],\n            \"n\": [1.0]\n        }\n\n    parameters = np.array([\n                tags[\"sigma\"],\n                tags[\"v\"],\n                tags[\"n\"]\n            ]).T\n    assert len(tags[\"sigma\"]) == len(tags[\"v\"])\n    assert len(tags[\"sigma\"]) == len(tags[\"n\"])\n\n    n_kernels = len(tags[\"sigma\"])\n\n    return kt.bessel, parameters, n_kernels\n\ndef get_l2_parameters(tags):\n\n    if tags is None:\n        tags = {\n            \"alpha\": [1.0],\n            \"c\": [0.0],\n\n        }\n\n    parameters = np.array([\n                tags[\"alpha\"],\n                tags[\"c\"],\n            ]).T\n    assert len(tags[\"alpha\"]) == len(tags[\"c\"])\n    n_kernels = len(tags[\"alpha\"])\n\n    return kt.l2, parameters, n_kernels\n\n\ndef get_matern_parameters(tags):\n\n    if tags is None:\n        tags = {\n            \"sigma\": [10.0],\n            \"n\": [2.0],\n\n        }\n\n    assert len(tags[\"sigma\"]) == len(tags[\"n\"])\n    n_kernels = len(tags[\"sigma\"])\n\n    n_max = int(max(tags[\"n\"])) + 1\n\n    parameters = np.zeros((2+n_max, n_kernels))\n\n    for i in range(n_kernels):\n        parameters[0,i] = tags[\"sigma\"][i]\n        parameters[1,i] = tags[\"n\"][i]\n\n        n = int(tags[\"n\"][i])\n        for k in range(0, n+1):\n            parameters[2+k,i] = float(factorial(n + k)  * binom(n, k))/ factorial(2*n)\n\n    parameters = parameters.T\n\n    return kt.matern, parameters, n_kernels\n\n\ndef get_cauchy_parameters(tags):\n    \n    if tags is None:\n        tags = {\n            \"sigma\": [1.0],\n\n        }\n\n    parameters = np.array([\n                tags[\"sigma\"],\n            ]).T\n    \n    np.resize(parameters, (1,len(tags[\"sigma\"])))\n    n_kernels = len(tags[\"sigma\"])\n\n    return kt.cauchy, parameters, n_kernels\n\n\ndef get_polynomial2_parameters(tags):\n    \n    if tags is None:\n        tags = {\n            \"coeff\": [[1.0, 1.0, 1.0]],\n        }\n\n    parameters = np.zeros((10,len(tags[\"coeff\"])))\n\n    for i, c in enumerate(tags[\"coeff\"]):\n        for j, v in enumerate(c):\n            parameters[j,i] = v\n\n    n_kernels = len(tags[\"coeff\"])\n    parameters = parameters.T\n    return kt.polynomial2, parameters, n_kernels\n\n\ndef get_kernel_parameters(name, tags):\n\n    parameters = None\n    idx = kt.gaussian\n    n_kernels = 1\n   \n    if name == \"gaussian\":\n        idx, parameters, n_kernels = get_gaussian_parameters(tags)\n\n    elif name == \"linear\":\n        idx, parameters, n_kernels = get_linear_parameters(tags)\n\n    elif name == \"polynomial\":\n        idx, parameters, n_kernels = get_polynomial_parameters(tags)\n\n    elif name == \"sigmoid\":\n        idx, parameters, n_kernels = get_sigmoid_parameters(tags)\n    \n    elif name == \"multiquadratic\":\n        idx, parameters, n_kernels = get_multiquadratic_parameters(tags)\n    \n    elif name == \"inverse-multiquadratic\":\n        idx, parameters, n_kernels = get_inverse_multiquadratic_parameters(tags)\n    \n    elif name == \"bessel\":\n        idx, parameters, n_kernels = get_bessel_parameters(tags)\n    \n    elif name == \"l2\":\n        idx, parameters, n_kernels = get_l2_parameters(tags)\n\n    elif name == \"matern\":\n        idx, parameters, n_kernels = get_matern_parameters(tags)\n\n    elif name == \"cauchy\":\n        idx, parameters, n_kernels = get_cauchy_parameters(tags)\n    \n    elif name == \"polynomial2\":\n        idx, parameters, n_kernels = get_polynomial2_parameters(tags)\n\n    else:\n\n        print(\"QML ERROR: Unsupported kernel specification,\", name)\n        exit()\n\n    return idx, parameters, n_kernels\n"
  },
  {
    "path": "qml/fchl/fchl_representations.py",
    "content": "# MIT License\n#\n# Copyright (c) 2017-2018 Felix Faber and Anders Steen Christensen\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\nfrom __future__ import print_function\n\nimport numpy as np\nimport copy\n\nfrom qml.utils.alchemy import get_alchemy\nfrom qml.utils import ELEMENT_NAME\n\ndef generate_representation(coordinates, nuclear_charges,\n        max_size=23, neighbors=23, cut_distance = 5.0, cell=None):\n    \"\"\" Generates a representation for the FCHL kernel module.\n\n    :param coordinates: Input coordinates.\n    :type coordinates: numpy array\n    :param nuclear_charges: List of nuclear charges.\n    :type nuclear_charges: numpy array\n    :param max_size: Max number of atoms in representation.\n    :type max_size: integer\n    :param neighbors: Max number of atoms within the cut-off around an atom. (For periodic systems)\n    :type neighbors: integer\n    :param cell: Unit cell vectors. The presence of this keyword argument will generate a periodic representation.\n    :type cell: numpy array\n    :param cut_distance: Spatial cut-off distance - must be the same as used in the kernel function call.\n    :type cut_distance: float\n    :return: FCHL representation, shape = (size,5,neighbors).\n    :rtype: numpy array\n    \"\"\"\n\n    size = max_size\n\n    if cell is None:\n        neighbors=size\n\n    L = len(coordinates)\n    coords = np.asarray(coordinates)\n    ocupationList = np.asarray(nuclear_charges)\n    M =  np.zeros((size,5,neighbors))\n\n    if cell is not None:\n        coords = np.dot(coords,cell)\n        nExtend = (np.floor(cut_distance/np.linalg.norm(cell,2,axis = 0)) + 1).astype(int)\n\n        for i in range(-nExtend[0],nExtend[0] + 1):\n            for j in range(-nExtend[1],nExtend[1] + 1):\n                for k in range(-nExtend[2],nExtend[2] + 1):\n                    if i == -nExtend[0] and j  == -nExtend[1] and k  == -nExtend[2]:\n                        coordsExt = coords + i*cell[0,:] + j*cell[1,:] + k*cell[2,:]\n                        ocupationListExt = copy.copy(ocupationList)\n                    else:\n                        ocupationListExt = np.append(ocupationListExt,ocupationList)\n                        coordsExt = np.append(coordsExt,coords + i*cell[0,:] + j*cell[1,:] + k*cell[2,:],axis = 0)\n    else:\n        coordsExt = copy.copy(coords)\n        ocupationListExt = copy.copy(ocupationList)\n\n    M[:,0,:] = 1E+100\n\n    for i in range(L):\n        cD = - coords[i] + coordsExt[:]\n\n        ocExt =  np.asarray(ocupationListExt)\n        D1 = np.sqrt(np.sum(cD**2, axis = 1))\n        args = np.argsort(D1)\n        D1 = D1[args]\n        ocExt = np.asarray([ocExt[l] for l in args])\n        cD = cD[args]\n\n        args = np.where(D1 < cut_distance)[0]\n        D1 = D1[args]\n        ocExt = np.asarray([ocExt[l] for l in args])\n        cD = cD[args]\n        M[i,0,: len(D1)] = D1\n        M[i,1,: len(D1)] = ocExt[:]\n        M[i,2:5,: len(D1)] = cD.T\n    return M\n\n\ndef generate_displaced_representations(coordinates, nuclear_charges,\n                    max_size=23, neighbors=23, cut_distance = 5.0, cell=None, dx=0.005): \n    \"\"\" Generates displaced representations for the FCHL kernel module.\n\n    :param coordinates: Input coordinates.\n    :type coordinates: numpy array\n    :param nuclear_charges: List of nuclear charges.\n    :type nuclear_charges: numpy array\n    :param max_size: Max number of atoms in representation.\n    :type max_size: integer\n    :param neighbors: Max number of atoms within the cut-off around an atom. (For periodic systems)\n    :type neighbors: integer\n    :param cell: Unit cell vectors. The presence of this keyword argument will generate a periodic representation.\n    :type cell: numpy array\n    :param dx: Real-space displacement for numerical derivatives, in units of angstrom.\n    :type dx: float\n    :param cut_distance: Spatial cut-off distance - must be the same as used in the kernel function call.\n    :type cut_distance: float\n    :return: FCHL representation, shape = (size,5,neighbors).\n    :rtype: numpy array\n    \"\"\"\n    size = max_size\n    if cell is None:\n        neighbors=size\n    reps = np.zeros((3,2,size,size,5,neighbors))\n\n    compound_size = len(nuclear_charges)\n\n    for xyz in range(3):\n\n        for i in range(compound_size):\n            for idisp, disp in enumerate([-dx, dx]):\n\n                displaced_coordinates = copy.deepcopy(coordinates)\n                displaced_coordinates[i,xyz] += disp\n\n                rep = generate_representation(displaced_coordinates, nuclear_charges,\n                    max_size=size, neighbors=neighbors, cut_distance=cut_distance, cell=cell)\n\n                reps[xyz,idisp,i,:,:,:] = rep[:,:,:]\n\n    return reps\n\n\ndef generate_displaced_representations_5point(coordinates, nuclear_charges,\n                    max_size=23, neighbors=23, cut_distance = 5.0, cell=None, dx=0.005): \n    \"\"\" Generates displaced representations for the FCHL kernel module, using a 5-point stencil.\n\n    :param coordinates: Input coordinates.\n    :type coordinates: numpy array\n    :param nuclear_charges: List of nuclear charges.\n    :type nuclear_charges: numpy array\n    :param max_size: Max number of atoms in representation.\n    :type max_size: integer\n    :param neighbors: Max number of atoms within the cut-off around an atom. (For periodic systems)\n    :type neighbors: integer\n    :param cell: Unit cell vectors. The presence of this keyword argument will generate a periodic representation.\n    :type cell: numpy array\n    :param dx: Real-space displacement for numerical derivatives, in units of angstrom.\n    :type dx: float\n    :param cut_distance: Spatial cut-off distance - must be the same as used in the kernel function call.\n    :type cut_distance: float\n    :return: FCHL representation, shape = (size,5,neighbors).\n    :rtype: numpy array\n    \"\"\"\n    size = max_size\n    if cell is None:\n        neighbors=size\n    reps = np.zeros((3,5,size,size,5,neighbors))\n\n    compound_size = len(nuclear_charges)\n\n    for xyz in range(3):\n\n        for i in range(compound_size):\n            for idisp, disp in enumerate([-2*dx, -dx, 0.0, dx, 2*dx]):\n\n                displaced_coordinates = copy.deepcopy(coordinates)\n                displaced_coordinates[i,xyz] += disp\n\n                rep = generate_representation(displaced_coordinates, nuclear_charges,\n                    max_size=size, neighbors=neighbors, cut_distance=cut_distance, cell=cell)\n\n                reps[xyz,idisp,i,:,:,:] = rep[:,:,:]\n\n    return reps\n\n\ndef generate_representation_electric_field(coordinates, nuclear_charges, \n        fictitious_charges=\"gasteiger\", max_size=23, neighbors=23, cut_distance = 5.0):\n    \"\"\" Generates a representation for the FCHL kernel module, including fictitious partial charges.\n        For use with fist-order electric field-dependent properties, such as dipole moments and IR intensity.\n        \n        Good choices are charges from e.g. a force field model or a QM charge model, e.g. Mulliken, etc.\n\n    :param coordinates: Input coordinates.\n    :type coordinates: numpy array\n    :param nuclear_charges: List of nuclear charges.\n    :type nuclear_charges: numpy array\n    :param partial_charges:  Either list of fictitious partial charges, or a string representing the charge model from which these are to be calculated (the latter requires Open Babel with Pybel installed). Default option is \"gasteiger\". Please see the OpenBabel documentation for list of supported charges models.\n    :type partial_charges: numpy array or string.\n    :param max_size: Max number of atoms in representation.\n    :type max_size: integer\n    :param neighbors: Max number of atoms within the cut-off around an atom. (For periodic systems)\n    :type neighbors: integer\n    :param cell: Unit cell vectors. The presence of this keyword argument will generate a periodic representation.\n    :type cell: numpy array\n    :param cut_distance: Spatial cut-off distance - must be the same as used in the kernel function call.\n    :type cut_distance: float\n    :return: FCHL representation, shape = (size,5,neighbors).\n    :rtype: numpy array\n    \"\"\"\n\n    partial_charges = None\n\n    # If a list is given, assume these are the fictitious charges\n    if isinstance(fictitious_charges, (list,)) or \\\n       isinstance(fictitious_charges, (np.ndarray,)):\n        \n        assert(len(fictitious_charges) == len(nuclear_charges)), \"Error: incorrect length of fictitious charge list\"\n        \n        partial_charges = fictitious_charges\n\n    # Otherwise, if a string is given, assume this is the name of a charge model\n    # in Open Babel//Pybel.\n    elif isinstance(fictitious_charges, (basestring,)):\n\n        # Dirty hack for now.\n        try:\n            import pybel\n            import openbabel\n        except ImportError:\n            print(\"QML ERROR: Could not generate fictitious charges because OpenBabel/Pybel was not found.\")\n            exit()\n\n        temp_xyz = \"%i\\n\\n\" % len(nuclear_charges)\n\n        for i, nuc in enumerate(nuclear_charges):\n            temp_xyz += \"%s %f %f %f\\n\" \\\n                % (ELEMENT_NAME[nuc], coordinates[i][0],  coordinates[i][1], coordinates[i][2])\n\n        mol = pybel.readstring(\"xyz\", temp_xyz)\n        \n        this_charge_model = openbabel.OBChargeModel.FindType(fictitious_charges)\n        this_charge_model.ComputeCharges(mol.OBMol)\n\n        partial_charges = [atom.partialcharge for atom in mol]\n\n    else:\n        print(\"QML ERROR: Unable to parse argument for fictitious charges\", fictitious_charges)\n        exit()\n\n    size = max_size\n    neighbors=size\n\n    L = len(coordinates)\n    coords = np.asarray(coordinates)\n    ocupationList = np.asarray(nuclear_charges)\n    partial_charges = np.asarray(partial_charges)\n    M =  np.zeros((size,6,neighbors))\n\n    coordsExt = copy.copy(coords)\n    partialExt = copy.copy(partial_charges)\n    ocupationListExt = copy.copy(ocupationList)\n\n    M[:,0,:] = 1E+100\n\n    for i in range(L):\n        cD = - coords[i] + coordsExt[:]\n\n        ocExt =  np.asarray(ocupationListExt)\n        qExt =  np.asarray(partialExt)\n        \n        D1 = np.sqrt(np.sum(cD**2, axis = 1))\n        args = np.argsort(D1)\n        D1 = D1[args]\n        \n        ocExt = np.asarray([ocExt[l] for l in args])\n        qExt = np.asarray([qExt[l] for l in args])\n\n        cD = cD[args]\n\n        args = np.where(D1 < cut_distance)[0]\n        D1 = D1[args]\n        ocExt = np.asarray([ocExt[l] for l in args])\n        qExt = np.asarray([qExt[l] for l in args])\n\n        cD = cD[args]\n        M[i,0,: len(D1)] = D1\n        M[i,1,: len(D1)] = ocExt[:]\n        M[i,2:5,: len(D1)] = cD.T\n        M[i,5,: len(D1)] = qExt[:]\n\n\n    return M\n"
  },
  {
    "path": "qml/fchl/fchl_scalar_kernels.py",
    "content": "# MIT License\n#\n# Copyright (c) 2017-2018 Felix Faber and Anders Steen Christensen\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\nfrom __future__ import absolute_import\n\nimport numpy as np\nimport copy\n\n\nfrom .ffchl_module import fget_kernels_fchl\nfrom .ffchl_module import fget_symmetric_kernels_fchl\nfrom .ffchl_module import fget_global_kernels_fchl\nfrom .ffchl_module import fget_global_symmetric_kernels_fchl\nfrom .ffchl_module import fget_atomic_kernels_fchl\nfrom .ffchl_module import fget_atomic_symmetric_kernels_fchl\n\nfrom .ffchl_module import fget_atomic_local_kernels_fchl\n\nfrom .fchl_kernel_functions import get_kernel_parameters\nfrom qml.utils.alchemy import get_alchemy\n\n\ndef get_local_kernels(A, B, verbose=False,\\\n        two_body_scaling=np.sqrt(8), three_body_scaling=1.6,\n        two_body_width=0.2, three_body_width=np.pi,\n        two_body_power=4.0, three_body_power=2.0,\n        cut_start=1.0, cut_distance=5.0,\n        fourier_order=1, alchemy=\"periodic-table\",\n        alchemy_period_width=1.6, alchemy_group_width=1.6, \n        kernel=\"gaussian\", kernel_args=None):\n    \"\"\" Calculates the Gaussian kernel matrix K, where :math:`K_{ij}`:\n\n            :math:`K_{ij} = \\\\exp \\\\big( -\\\\frac{\\\\|A_i - B_j\\\\|_2^2}{2\\sigma^2} \\\\big)`\n\n        Where :math:`A_{i}` and :math:`B_{j}` are FCHL representation vectors.\n        K is calculated analytically using an OpenMP parallel Fortran routine.\n        Note, that this kernel will ONLY work with FCHL representations as input.\n\n        :param A: Array of FCHL representation - shape=(N, maxsize, 5, maxneighbors).\n        :type A: numpy array\n        :param B: Array of FCHL representation - shape=(M, maxsize, 5, maxneighbors).\n        :type B: numpy array\n\n        :param two_body_scaling: Weight for 2-body terms.\n        :type two_body_scaling: float\n        :param three_body_scaling: Weight for 3-body terms.\n        :type three_body_scaling: float\n\n        :param two_body_width: Gaussian width for 2-body terms\n        :type two_body_width: float\n        :param three_body_width: Gaussian width for 3-body terms.\n        :type three_body_width: float\n\n        :param two_body_power: Powerlaw for :math:`r^{-n}` 2-body terms.\n        :type two_body_power: float\n        :param three_body_power: Powerlaw for Axilrod-Teller-Muto 3-body term\n        :type three_body_power: float\n\n        :param cut_start: The fraction of the cut-off radius at which cut-off damping start.\n        :type cut_start: float\n        :param cut_distance: Cut-off radius. (default=5 angstrom)\n        :type cut_distance: float\n\n        :param fourier_order: 3-body Fourier-expansion truncation order.\n        :type fourier_order: integer\n        :param alchemy: Type of alchemical interpolation ``\"periodic-table\"`` or ``\"off\"`` are possible options. Disabling alchemical interpolation can yield dramatic speedups.\n        :type alchemy: string\n\n        :param alchemy_period_width: Gaussian width along periods (columns) in the periodic table.\n        :type alchemy_period_width: float\n        :param alchemy_group_width: Gaussian width along groups (rows) in the periodic table.\n        :type alchemy_group_width: float\n\n        :return: Array of FCHL kernel matrices matrix - shape=(n_sigmas, N, M),\n        :rtype: numpy array\n    \"\"\"\n\n    atoms_max = A.shape[1]\n    neighbors_max = A.shape[3]\n\n    assert B.shape[1] == atoms_max, \"ERROR: Check FCHL representation sizes! code = 2\"\n    assert B.shape[3] == neighbors_max, \"ERROR: Check FCHL representation sizes! code = 3\"\n\n    nm1 = A.shape[0]\n    nm2 = B.shape[0]\n\n    N1 = np.zeros((nm1),dtype=np.int32)\n    N2 = np.zeros((nm2),dtype=np.int32)\n\n    for a in range(nm1):\n        N1[a] = len(np.where(A[a,:,1,0] > 0.0001)[0])\n\n    for a in range(nm2):\n        N2[a] = len(np.where(B[a,:,1,0] > 0.0001)[0])\n\n    neighbors1 = np.zeros((nm1, atoms_max), dtype=np.int32)\n    neighbors2 = np.zeros((nm2, atoms_max), dtype=np.int32)\n\n    for a, representation in enumerate(A):\n        ni = N1[a]\n        for i, x in enumerate(representation[:ni]):\n            neighbors1[a,i] = len(np.where(x[0]< cut_distance)[0])\n\n    for a, representation in enumerate(B):\n        ni = N2[a]\n        for i, x in enumerate(representation[:ni]):\n            neighbors2[a,i] = len(np.where(x[0]< cut_distance)[0])\n\n    doalchemy, pd = get_alchemy(alchemy, emax=100, r_width=alchemy_group_width, c_width=alchemy_period_width)\n\n    kernel_idx, kernel_parameters, n_kernels = get_kernel_parameters(kernel, kernel_args)\n\n    return fget_kernels_fchl(A, B, verbose, N1, N2, neighbors1, neighbors2, nm1, nm2, n_kernels, \\\n                three_body_width, two_body_width, cut_start, cut_distance, fourier_order, pd, two_body_scaling, three_body_scaling, doalchemy, two_body_power, three_body_power, kernel_idx, kernel_parameters)\n\n\ndef get_local_symmetric_kernels(A, verbose=False, \\\n        two_body_scaling=np.sqrt(8), three_body_scaling=1.6,\n        two_body_width=0.2, three_body_width=np.pi,\n        two_body_power=4.0, three_body_power=2.0,\n        cut_start=1.0, cut_distance=5.0,\n        fourier_order=1, alchemy=\"periodic-table\",\n        alchemy_period_width=1.6, alchemy_group_width=1.6,\n        kernel=\"gaussian\", kernel_args=None):\n    \"\"\" Calculates the Gaussian kernel matrix K, where :math:`K_{ij}`:\n\n            :math:`K_{ij} = \\\\exp \\\\big( -\\\\frac{\\\\|A_i - A_j\\\\|_2^2}{2\\sigma^2} \\\\big)`\n\n        Where :math:`A_{i}` and :math:`A_{j}` are FCHL representation vectors.\n        K is calculated analytically using an OpenMP parallel Fortran routine.\n        Note, that this kernel will ONLY work with FCHL representations as input.\n\n        :param A: Array of FCHL representation - shape=(N, maxsize, 5, maxneighbors).\n        :type A: numpy array\n\n        :param two_body_scaling: Weight for 2-body terms.\n        :type two_body_scaling: float\n        :param three_body_scaling: Weight for 3-body terms.\n        :type three_body_scaling: float\n\n        :param two_body_width: Gaussian width for 2-body terms\n        :type two_body_width: float\n        :param three_body_width: Gaussian width for 3-body terms.\n        :type three_body_width: float\n\n        :param two_body_power: Powerlaw for :math:`r^{-n}` 2-body terms.\n        :type two_body_power: float\n        :param three_body_power: Powerlaw for Axilrod-Teller-Muto 3-body term\n        :type three_body_power: float\n\n        :param cut_start: The fraction of the cut-off radius at which cut-off damping start.\n        :type cut_start: float\n        :param cut_distance: Cut-off radius. (default=5 angstrom)\n        :type cut_distance: float\n\n        :param fourier_order: 3-body Fourier-expansion truncation order.\n        :type fourier_order: integer\n        :param alchemy: Type of alchemical interpolation ``\"periodic-table\"`` or ``\"off\"`` are possible options. Disabling alchemical interpolation can yield dramatic speedups.\n        :type alchemy: string\n\n        :param alchemy_period_width: Gaussian width along periods (columns) in the periodic table.\n        :type alchemy_period_width: float\n        :param alchemy_group_width: Gaussian width along groups (rows) in the periodic table.\n        :type alchemy_group_width: float\n\n        :return: Array of FCHL kernel matrices matrix - shape=(n_sigmas, N, N),\n        :rtype: numpy array\n    \"\"\"\n\n    atoms_max = A.shape[1]\n    neighbors_max = A.shape[3]\n\n    nm1 = A.shape[0]\n    N1 = np.zeros((nm1),dtype=np.int32)\n\n    for a in range(nm1):\n        N1[a] = len(np.where(A[a,:,1,0] > 0.0001)[0])\n\n    neighbors1 = np.zeros((nm1, atoms_max), dtype=np.int32)\n\n    for a, representation in enumerate(A):\n        ni = N1[a]\n        for i, x in enumerate(representation[:ni]):\n            neighbors1[a,i] = len(np.where(x[0]< cut_distance)[0])\n\n    doalchemy, pd = get_alchemy(alchemy, emax=100, r_width=alchemy_group_width, c_width=alchemy_period_width)\n    kernel_idx, kernel_parameters, n_kernels = get_kernel_parameters(kernel, kernel_args)\n\n    return fget_symmetric_kernels_fchl(A, verbose, N1, neighbors1, nm1, n_kernels, \\\n                three_body_width, two_body_width, cut_start, cut_distance, fourier_order, pd, two_body_scaling, three_body_scaling, doalchemy, two_body_power, three_body_power, kernel_idx, kernel_parameters)\n\n\ndef get_global_symmetric_kernels(A, verbose=False, \\\n        two_body_scaling=np.sqrt(8), three_body_scaling=1.6,\n        two_body_width=0.2, three_body_width=np.pi,\n        two_body_power=4.0, three_body_power=2.0,\n        cut_start=1.0, cut_distance=5.0,\n        fourier_order=1, alchemy=\"periodic-table\",\n        alchemy_period_width=1.6, alchemy_group_width=1.6,\n        kernel=\"gaussian\", kernel_args=None):\n    \"\"\" Calculates the Gaussian kernel matrix K, where :math:`K_{ij}`:\n\n            :math:`K_{ij} = \\\\exp \\\\big( -\\\\frac{\\\\|A_i - A_j\\\\|_2^2}{2\\sigma^2} \\\\big)`\n\n        Where :math:`A_{i}` and :math:`A_{j}` are FCHL representation vectors.\n        K is calculated analytically using an OpenMP parallel Fortran routine.\n        Note, that this kernel will ONLY work with FCHL representations as input.\n\n        :param A: Array of FCHL representation - shape=(N, maxsize, 5, maxneighbors).\n        :type A: numpy array\n\n        :param two_body_scaling: Weight for 2-body terms.\n        :type two_body_scaling: float\n        :param three_body_scaling: Weight for 3-body terms.\n        :type three_body_scaling: float\n\n        :param two_body_width: Gaussian width for 2-body terms\n        :type two_body_width: float\n        :param three_body_width: Gaussian width for 3-body terms.\n        :type three_body_width: float\n\n        :param two_body_power: Powerlaw for :math:`r^{-n}` 2-body terms.\n        :type two_body_power: float\n        :param three_body_power: Powerlaw for Axilrod-Teller-Muto 3-body term\n        :type three_body_power: float\n\n        :param cut_start: The fraction of the cut-off radius at which cut-off damping start.\n        :type cut_start: float\n        :param cut_distance: Cut-off radius. (default=5 angstrom)\n        :type cut_distance: float\n\n        :param fourier_order: 3-body Fourier-expansion truncation order.\n        :type fourier_order: integer\n        :param alchemy: Type of alchemical interpolation ``\"periodic-table\"`` or ``\"off\"`` are possible options. Disabling alchemical interpolation can yield dramatic speedups.\n        :type alchemy: string\n\n        :param alchemy_period_width: Gaussian width along periods (columns) in the periodic table.\n        :type alchemy_period_width: float\n        :param alchemy_group_width: Gaussian width along groups (rows) in the periodic table.\n        :type alchemy_group_width: float\n\n        :return: Array of FCHL kernel matrices matrix - shape=(n_sigmas, N, N),\n        :rtype: numpy array\n    \"\"\"\n\n    atoms_max = A.shape[1]\n    neighbors_max = A.shape[3]\n\n    nm1 = A.shape[0]\n    N1 = np.zeros((nm1),dtype=np.int32)\n\n    for a in range(nm1):\n        N1[a] = len(np.where(A[a,:,1,0] > 0.0001)[0])\n\n    neighbors1 = np.zeros((nm1, atoms_max), dtype=np.int32)\n\n    for a, representation in enumerate(A):\n        ni = N1[a]\n        for i, x in enumerate(representation[:ni]):\n            neighbors1[a,i] = len(np.where(x[0]< cut_distance)[0])\n\n    doalchemy, pd = get_alchemy(alchemy, emax=100, r_width=alchemy_group_width, c_width=alchemy_period_width)\n    kernel_idx, kernel_parameters, nsigmas = get_kernel_parameters(kernel, kernel_args)\n\n    return fget_global_symmetric_kernels_fchl(A, verbose, N1, neighbors1, nm1, nsigmas, \\\n            three_body_width, two_body_width, cut_start, cut_distance, fourier_order, pd, two_body_scaling, three_body_scaling, doalchemy, two_body_power, three_body_power, kernel_idx, kernel_parameters)\n\n\ndef get_global_kernels(A, B, verbose=False, \\\n        two_body_scaling=np.sqrt(8), three_body_scaling=1.6,\n        two_body_width=0.2, three_body_width=np.pi,\n        two_body_power=4.0, three_body_power=2.0,\n        cut_start=1.0, cut_distance=5.0,\n        fourier_order=1, alchemy=\"periodic-table\",\n        alchemy_period_width=1.6, alchemy_group_width=1.6,\n        kernel=\"gaussian\", kernel_args=None):\n    \"\"\" Calculates the Gaussian kernel matrix K, where :math:`K_{ij}`:\n\n            :math:`K_{ij} = \\\\exp \\\\big( -\\\\frac{\\\\|A_i - B_j\\\\|_2^2}{2\\sigma^2} \\\\big)`\n\n        Where :math:`A_{i}` and :math:`B_{j}` are FCHL representation vectors.\n        K is calculated analytically using an OpenMP parallel Fortran routine.\n        Note, that this kernel will ONLY work with FCHL representations as input.\n\n        :param A: Array of FCHL representation - shape=(N, maxsize, 5, maxneighbors).\n        :type A: numpy array\n        :param B: Array of FCHL representation - shape=(M, maxsize, 5, maxneighbors).\n        :type B: numpy array\n\n        :param two_body_scaling: Weight for 2-body terms.\n        :type two_body_scaling: float\n        :param three_body_scaling: Weight for 3-body terms.\n        :type three_body_scaling: float\n\n        :param two_body_width: Gaussian width for 2-body terms\n        :type two_body_width: float\n        :param three_body_width: Gaussian width for 3-body terms.\n        :type three_body_width: float\n\n        :param two_body_power: Powerlaw for :math:`r^{-n}` 2-body terms.\n        :type two_body_power: float\n        :param three_body_power: Powerlaw for Axilrod-Teller-Muto 3-body term\n        :type three_body_power: float\n\n        :param cut_start: The fraction of the cut-off radius at which cut-off damping start.\n        :type cut_start: float\n        :param cut_distance: Cut-off radius. (default=5 angstrom)\n        :type cut_distance: float\n\n        :param fourier_order: 3-body Fourier-expansion truncation order.\n        :type fourier_order: integer\n        :param alchemy: Type of alchemical interpolation ``\"periodic-table\"`` or ``\"off\"`` are possible options. Disabling alchemical interpolation can yield dramatic speedups.\n        :type alchemy: string\n\n        :param alchemy_period_width: Gaussian width along periods (columns) in the periodic table.\n        :type alchemy_period_width: float\n        :param alchemy_group_width: Gaussian width along groups (rows) in the periodic table.\n        :type alchemy_group_width: float\n\n        :return: Array of FCHL kernel matrices matrix - shape=(n_sigmas, N, M),\n        :rtype: numpy array\n    \"\"\"\n\n    atoms_max = A.shape[1]\n    neighbors_max = A.shape[3]\n\n    assert B.shape[1] == atoms_max, \"ERROR: Check FCHL representation sizes!\"\n    assert B.shape[3] == neighbors_max, \"ERROR: Check FCHL representation sizes!\"\n\n    nm1 = A.shape[0]\n    nm2 = B.shape[0]\n\n    N1 = np.zeros((nm1),dtype=np.int32)\n    N2 = np.zeros((nm2),dtype=np.int32)\n\n    for a in range(nm1):\n        N1[a] = len(np.where(A[a,:,1,0] > 0.0001)[0])\n\n    for a in range(nm2):\n        N2[a] = len(np.where(B[a,:,1,0] > 0.0001)[0])\n\n    neighbors1 = np.zeros((nm1, atoms_max), dtype=np.int32)\n    neighbors2 = np.zeros((nm2, atoms_max), dtype=np.int32)\n\n    for a, representation in enumerate(A):\n        ni = N1[a]\n        for i, x in enumerate(representation[:ni]):\n            neighbors1[a,i] = len(np.where(x[0]< cut_distance)[0])\n\n    for a, representation in enumerate(B):\n        ni = N2[a]\n        for i, x in enumerate(representation[:ni]):\n            neighbors2[a,i] = len(np.where(x[0]< cut_distance)[0])\n\n    doalchemy, pd = get_alchemy(alchemy, emax=100, r_width=alchemy_group_width, c_width=alchemy_period_width)\n    kernel_idx, kernel_parameters, nsigmas = get_kernel_parameters(kernel, kernel_args)\n\n    return fget_global_kernels_fchl(A, B, verbose, N1, N2, neighbors1, neighbors2, nm1, nm2, nsigmas, \\\n            three_body_width, two_body_width, cut_start, cut_distance, fourier_order, pd, two_body_scaling, three_body_scaling, doalchemy, two_body_power, three_body_power, kernel_idx, kernel_parameters)\n\n\ndef get_atomic_kernels(A, B, verbose=False, \\\n        two_body_scaling=np.sqrt(8), three_body_scaling=1.6,\n        two_body_width=0.2, three_body_width=np.pi,\n        two_body_power=4.0, three_body_power=2.0,\n        cut_start=1.0, cut_distance=5.0,\n        fourier_order=1, alchemy=\"periodic-table\",\n        alchemy_period_width=1.6, alchemy_group_width=1.6,\n        kernel=\"gaussian\", kernel_args=None):\n    \"\"\" Calculates the Gaussian kernel matrix K, where :math:`K_{ij}`:\n\n            :math:`K_{ij} = \\\\exp \\\\big( -\\\\frac{\\\\|A_i - B_j\\\\|_2^2}{2\\sigma^2} \\\\big)`\n\n        Where :math:`A_{i}` and :math:`B_{j}` are FCHL representation vectors.\n        K is calculated analytically using an OpenMP parallel Fortran routine.\n        Note, that this kernel will ONLY work with FCHL representations as input.\n\n        :param A: Array of FCHL representation - shape=(N, maxsize, 5, size).\n        :type A: numpy array\n        :param B: Array of FCHL representation - shape=(M, maxsize, 5, size).\n        :type B: numpy array\n        :param sigma: List of kernel-widths.\n        :type sigma: list\n\n        :param two_body_scaling: Weight for 2-body terms.\n        :type two_body_scaling: float\n        :param three_body_scaling: Weight for 3-body terms.\n        :type three_body_scaling: float\n\n        :param two_body_width: Gaussian width for 2-body terms\n        :type two_body_width: float\n        :param three_body_width: Gaussian width for 3-body terms.\n        :type three_body_width: float\n\n        :param two_body_power: Powerlaw for :math:`r^{-n}` 2-body terms.\n        :type two_body_power: float\n        :param three_body_power: Powerlaw for Axilrod-Teller-Muto 3-body term\n        :type three_body_power: float\n\n        :param cut_start: The fraction of the cut-off radius at which cut-off damping start.\n        :type cut_start: float\n        :param cut_distance: Cut-off radius. (default=5 angstrom)\n        :type cut_distance: float\n\n        :param fourier_order: 3-body Fourier-expansion truncation order.\n        :type fourier_order: integer\n        :param alchemy: Type of alchemical interpolation ``\"periodic-table\"`` or ``\"off\"`` are possible options. Disabling alchemical interpolation can yield dramatic speedups.\n        :type alchemy: string\n\n        :param alchemy_period_width: Gaussian width along periods (columns) in the periodic table.\n        :type alchemy_period_width: float\n        :param alchemy_group_width: Gaussian width along groups (rows) in the periodic table.\n        :type alchemy_group_width: float\n\n        :return: Array of FCHL kernel matrices matrix - shape=(n_sigmas, N, M),\n        :rtype: numpy array\n    \"\"\"\n\n    assert len(A.shape) == 3\n    assert len(B.shape) == 3\n\n    # assert B.shape[1] == atoms_max, \"ERROR: Check FCHL representation sizes! code = 2\"\n    # assert B.shape[3] == neighbors_max, \"ERROR: Check FCHL representation sizes! code = 3\"\n\n    na1 = A.shape[0]\n    na2 = B.shape[0]\n\n    neighbors1 = np.zeros((na1), dtype=np.int32)\n    neighbors2 = np.zeros((na2), dtype=np.int32)\n\n    for i, x in enumerate(A):\n        neighbors1[i] = len(np.where(x[0]< cut_distance)[0])\n\n    for i, x in enumerate(B):\n        neighbors2[i] = len(np.where(x[0]< cut_distance)[0])\n\n    doalchemy, pd = get_alchemy(alchemy, emax=100, r_width=alchemy_group_width, c_width=alchemy_period_width)\n    kernel_idx, kernel_parameters, nsigmas = get_kernel_parameters(kernel, kernel_args)\n    \n    return fget_atomic_kernels_fchl(A, B, verbose, neighbors1, neighbors2, na1, na2, nsigmas, \\\n                three_body_width, two_body_width, cut_start, cut_distance, fourier_order, pd, two_body_scaling, three_body_scaling, doalchemy, two_body_power, three_body_power, kernel_idx, kernel_parameters)\n\n\ndef get_atomic_symmetric_kernels(A, verbose=False, \\\n        two_body_scaling=np.sqrt(8), three_body_scaling=1.6,\n        two_body_width=0.2, three_body_width=np.pi,\n        two_body_power=4.0, three_body_power=2.0,\n        cut_start=1.0, cut_distance=5.0,\n        fourier_order=1, alchemy=\"periodic-table\",\n        alchemy_period_width=1.6, alchemy_group_width=1.6,\n        kernel=\"gaussian\", kernel_args=None):\n    \"\"\" Calculates the Gaussian kernel matrix K, where :math:`K_{ij}`:\n\n            :math:`K_{ij} = \\\\exp \\\\big( -\\\\frac{\\\\|A_i - B_j\\\\|_2^2}{2\\sigma^2} \\\\big)`\n\n        Where :math:`A_{i}` and :math:`B_{j}` are FCHL representation vectors.\n        K is calculated analytically using an OpenMP parallel Fortran routine.\n        Note, that this kernel will ONLY work with FCHL representations as input.\n\n        :param A: Array of FCHL representation - shape=(N, maxsize, 5, size).\n        :type A: numpy array\n        :param sigma: List of kernel-widths.\n        :type sigma: list\n\n        :param two_body_scaling: Weight for 2-body terms.\n        :type two_body_scaling: float\n        :param three_body_scaling: Weight for 3-body terms.\n        :type three_body_scaling: float\n\n        :param two_body_width: Gaussian width for 2-body terms\n        :type two_body_width: float\n        :param three_body_width: Gaussian width for 3-body terms.\n        :type three_body_width: float\n\n        :param two_body_power: Powerlaw for :math:`r^{-n}` 2-body terms.\n        :type two_body_power: float\n        :param three_body_power: Powerlaw for Axilrod-Teller-Muto 3-body term\n        :type three_body_power: float\n\n        :param cut_start: The fraction of the cut-off radius at which cut-off damping start.\n        :type cut_start: float\n        :param cut_distance: Cut-off radius. (default=5 angstrom)\n        :type cut_distance: float\n\n        :param fourier_order: 3-body Fourier-expansion truncation order.\n        :type fourier_order: integer\n        :param alchemy: Type of alchemical interpolation ``\"periodic-table\"`` or ``\"off\"`` are possible options. Disabling alchemical interpolation can yield dramatic speedups.\n        :type alchemy: string\n\n        :param alchemy_period_width: Gaussian width along periods (columns) in the periodic table.\n        :type alchemy_period_width: float\n        :param alchemy_group_width: Gaussian width along groups (rows) in the periodic table.\n        :type alchemy_group_width: float\n\n        :return: Array of FCHL kernel matrices matrix - shape=(n_sigmas, N, M),\n        :rtype: numpy array\n    \"\"\"\n\n    assert len(A.shape) == 3\n\n    na1 = A.shape[0]\n\n    neighbors1 = np.zeros((na1), dtype=np.int32)\n\n    for i, x in enumerate(A):\n        neighbors1[i] = len(np.where(x[0]< cut_distance)[0])\n\n    doalchemy, pd = get_alchemy(alchemy, emax=100, r_width=alchemy_group_width, c_width=alchemy_period_width)\n    kernel_idx, kernel_parameters, nsigmas = get_kernel_parameters(kernel, kernel_args)\n\n    return fget_atomic_symmetric_kernels_fchl(A, verbose, neighbors1, na1, nsigmas, \\\n                three_body_width, two_body_width, cut_start, cut_distance, fourier_order, pd, two_body_scaling, three_body_scaling, doalchemy, two_body_power, three_body_power, kernel_idx, kernel_parameters)\n\n    \ndef get_atomic_local_kernels(A, B, verbose=False, \\\n        two_body_scaling=np.sqrt(8), three_body_scaling=1.6,\n        two_body_width=0.2, three_body_width=np.pi,\n        two_body_power=4.0, three_body_power=2.0,\n        cut_start=1.0, cut_distance=5.0,\n        fourier_order=1, alchemy=\"periodic-table\",\n        alchemy_period_width=1.6, alchemy_group_width=1.6, \n        kernel=\"gaussian\", kernel_args=None):\n    \"\"\" Calculates the Gaussian kernel matrix K, where :math:`K_{ij}`:\n\n            :math:`K_{ij} = \\\\exp \\\\big( -\\\\frac{\\\\|A_i - B_j\\\\|_2^2}{2\\sigma^2} \\\\big)`\n\n        Where :math:`A_{i}` and :math:`B_{j}` are FCHL representation vectors.\n        K is calculated analytically using an OpenMP parallel Fortran routine.\n        Note, that this kernel will ONLY work with FCHL representations as input.\n\n        :param A: Array of FCHL representation - shape=(N, maxsize, 5, maxneighbors).\n        :type A: numpy array\n        :param B: Array of FCHL representation - shape=(M, maxsize, 5, maxneighbors).\n        :type B: numpy array\n        :param sigma: List of kernel-widths.\n        :type sigma: list\n        :param t_width: Gaussian width for the angular (theta) terms.\n        :type t_width: float\n        :param d_width: Gaussian width for the distance terms.\n        :type d_width: float\n        :param cut_start: The fraction of the cut-off radius at which cut-off damping start\n        :type cut_start: float\n        :param cut_distance: Cut-off radius.\n        :type cut_distance: float\n        :param r_width: Gaussian width along rows in the periodic table.\n        :type r_width: float\n        :param c_width: Gaussian width along columns in the periodic table.\n        :type c_width: float\n        :param order: Fourier-expansion truncation order.\n        :type order: integer\n        :param scale_distance: Weight for distance-dependent terms.\n        :type scale_distance: float\n        :param scale_angular: Weight for angle-dependent terms.\n        :type scale_angular: float\n\n        :return: Array of FCHL kernel matrices matrix - shape=(n_sigmas, N, M),\n        :rtype: numpy array\n    \"\"\"\n\n    atoms_max = A.shape[1]\n    neighbors_max = A.shape[3]\n\n    assert B.shape[1] == atoms_max, \"ERROR: Check FCHL representation sizes! code = 2\"\n    assert B.shape[3] == neighbors_max, \"ERROR: Check FCHL representation sizes! code = 3\"\n\n    nm1 = A.shape[0]\n    nm2 = B.shape[0]\n\n    N1 = np.zeros((nm1),dtype=np.int32)\n    N2 = np.zeros((nm2),dtype=np.int32)\n\n    for a in range(nm1):\n        N1[a] = len(np.where(A[a,:,1,0] > 0.0001)[0])\n\n    for a in range(nm2):\n        N2[a] = len(np.where(B[a,:,1,0] > 0.0001)[0])\n\n    neighbors1 = np.zeros((nm1, atoms_max), dtype=np.int32)\n    neighbors2 = np.zeros((nm2, atoms_max), dtype=np.int32)\n\n    for a, representation in enumerate(A):\n        ni = N1[a]\n        for i, x in enumerate(representation[:ni]):\n            neighbors1[a,i] = len(np.where(x[0]< cut_distance)[0])\n\n    for a, representation in enumerate(B):\n        ni = N2[a]\n        for i, x in enumerate(representation[:ni]):\n            neighbors2[a,i] = len(np.where(x[0]< cut_distance)[0])\n\n    doalchemy, pd = get_alchemy(alchemy, emax=100, r_width=alchemy_group_width, c_width=alchemy_period_width)\n\n    kernel_idx, kernel_parameters, nsigmas = get_kernel_parameters(kernel, kernel_args)\n\n    na1 = np.sum(N1)\n\n    return fget_atomic_local_kernels_fchl(A, B, verbose, N1, N2, neighbors1, neighbors2, \\\n        nm1, nm2, na1, nsigmas, three_body_width, two_body_width, cut_start, cut_distance, \\\n        fourier_order, pd, two_body_scaling, three_body_scaling, doalchemy, two_body_power, \\\n        three_body_power, kernel_idx, kernel_parameters)\n\n"
  },
  {
    "path": "qml/fchl/ffchl_electric_field_kernels.f90",
    "content": "subroutine fget_ef_gaussian_process_kernels_fchl(x1, x2, verbose, f1, f2, n1, n2, nneigh1, nneigh2, &\n        & nm1, nm2, nsigmas, t_width, d_width, cut_start, cut_distance, order, pd, &\n        & distance_scale, angular_scale, alchemy, two_body_power, three_body_power, ef_scale,&\n        & df, kernel_idx, parameters, kernels)\n\n    use ffchl_module, only: scalar, get_angular_norm2, get_pmax, get_ksi_ef_field, init_cosp_sinp_ef_field, &\n        & get_selfscalar, get_ksi_ef, init_cosp_sinp_ef\n    \n    use ffchl_kernels, only: kernel\n\n    implicit none\n\n    ! fchl descriptors for the training set, format (i,maxatoms,5,maxneighbors)\n    double precision, dimension(:,:,:,:), intent(in) :: x1\n    double precision, dimension(:,:,:,:), intent(in) :: x2\n\n    ! Display output\n    logical, intent(in) :: verbose\n\n    ! List of numbers of atoms in each molecule\n    integer, dimension(:), intent(in) :: n1\n    integer, dimension(:), intent(in) :: n2\n    \n    ! Electric field perturbations for each molecule\n    double precision, dimension(:,:), intent(in) :: f1\n    double precision, dimension(:,:), intent(in) :: f2\n\n    ! Number of molecules\n    integer, intent(in) :: nm1\n    integer, intent(in) :: nm2\n\n    ! Number of sigmas\n    integer, intent(in) :: nsigmas\n\n    ! Number of neighbors for each atom in each compound\n    integer, dimension(:,:), intent(in) :: nneigh1\n    integer, dimension(:,:), intent(in) :: nneigh2\n\n    ! Angular Gaussian width\n    double precision, intent(in) :: t_width\n\n    ! Distance Gaussian width\n    double precision, intent(in) :: d_width\n\n    ! Fraction of cut_distance at which cut-off starts\n    double precision, intent(in) :: cut_start\n    double precision, intent(in) :: cut_distance\n    \n    ! Truncation order for Fourier terms\n    integer, intent(in) :: order\n\n    ! Periodic table distance matrix\n    double precision, dimension(:,:), intent(in) :: pd\n\n    ! Scaling for angular and distance terms\n    double precision, intent(in) :: distance_scale\n    double precision, intent(in) :: angular_scale\n\n    ! Switch alchemy on or off\n    logical, intent(in) :: alchemy\n\n    ! Decaying power laws for two- and three-body terms\n    double precision, intent(in) :: two_body_power\n    double precision, intent(in) :: three_body_power\n\n\n    double precision, intent(in) :: ef_scale\n    double precision, intent(in) :: df\n\n    ! Kernel ID and corresponding parameters\n    integer, intent(in) :: kernel_idx\n    double precision, dimension(:,:), intent(in) :: parameters\n\n    ! Resulting alpha vector\n    double precision, dimension(nsigmas,4*nm1,4*nm2), intent(out) :: kernels\n\n    ! Internal counters\n    integer :: i, j\n    integer :: ni, nj\n    integer :: a, b\n    integer :: xyz, pm\n    integer :: xyz1, pm1\n    integer :: xyz2, pm2\n    integer :: idx_a\n    integer :: idx_b\n\n    ! Temporary variables necessary for parallelization\n    double precision :: s12\n    \n    ! Pre-computed terms in the full distance matrix\n    double precision, allocatable, dimension(:,:) :: self_scalar1\n    double precision, allocatable, dimension(:,:) :: self_scalar2\n    double precision, allocatable, dimension(:,:,:,:) :: self_scalar1_ef\n    double precision, allocatable, dimension(:,:,:,:) :: self_scalar2_ef\n    \n    ! Pre-computed two-body weights for nummerical differentation of electric field\n    double precision, allocatable, dimension(:,:,:) :: ksi1\n    double precision, allocatable, dimension(:,:,:) :: ksi2\n    double precision, allocatable, dimension(:,:,:,:,:) :: ksi1_ef\n    double precision, allocatable, dimension(:,:,:,:,:) :: ksi2_ef\n\n    ! Pre-computed terms for the Fourier expansion of the three-body term\n    double precision, allocatable, dimension(:,:,:,:,:) :: sinp1\n    double precision, allocatable, dimension(:,:,:,:,:) :: cosp1\n    double precision, allocatable, dimension(:,:,:,:,:) :: sinp2\n    double precision, allocatable, dimension(:,:,:,:,:) :: cosp2\n    double precision, allocatable, dimension(:,:,:,:,:,:,:) :: sinp1_ef\n    double precision, allocatable, dimension(:,:,:,:,:,:,:) :: cosp1_ef\n    double precision, allocatable, dimension(:,:,:,:,:,:,:) :: sinp2_ef\n    double precision, allocatable, dimension(:,:,:,:,:,:,:) :: cosp2_ef\n\n    ! Max index in the periodic table\n    integer :: pmax1\n    integer :: pmax2\n\n    ! Angular normalization constant\n    double precision :: ang_norm2\n   \n    ! Max number of neighbors \n    integer :: maxneigh1\n    integer :: maxneigh2\n    \n    kernels(:,:,:) = 0.0d0\n\n    ! Get max number of neighbors\n    maxneigh1 = maxval(nneigh1)\n    maxneigh2 = maxval(nneigh2)\n\n    ! Calculate angular normalization constant\n    ang_norm2 = get_angular_norm2(t_width)\n\n    ! pmax = max nuclear charge\n    pmax1 = get_pmax(x1, n1)\n    pmax2 = get_pmax(x2, n2)\n\n    ! Get two-body weight function\n    ksi1 = get_ksi_ef_field(x1, n1, nneigh1, two_body_power, cut_start, cut_distance, &\n                & f1, ef_scale, verbose)\n    ksi1_ef = get_ksi_ef(x1, n1, nneigh1, two_body_power, cut_start, cut_distance, ef_scale, df, verbose)\n    \n    ! Get two-body weight function\n    ksi2 = get_ksi_ef_field(x2, n2, nneigh2, two_body_power, cut_start, cut_distance, &\n                & f2, ef_scale, verbose)\n    ksi2_ef = get_ksi_ef(x2, n2, nneigh2, two_body_power, cut_start, cut_distance, ef_scale, df, verbose)\n   \n    ! Allocate three-body Fourier terms\n    allocate(cosp1(nm1, maxval(n1), pmax1, order, maxneigh1))\n    allocate(sinp1(nm1, maxval(n1), pmax1, order, maxneigh1))\n\n    ! Initialize and pre-calculate three-body Fourier terms\n    call init_cosp_sinp_ef_field(x1, n1, nneigh1, three_body_power, order, cut_start,  cut_distance, &\n        & cosp1, sinp1, f1, ef_scale, verbose)\n    \n    ! Allocate three-body Fourier terms\n    allocate(cosp2(nm2, maxval(n2), pmax2, order, maxneigh2))\n    allocate(sinp2(nm2, maxval(n2), pmax2, order, maxneigh2))\n\n    ! Initialize and pre-calculate three-body Fourier terms\n    call init_cosp_sinp_ef_field(x2, n2, nneigh2, three_body_power, order, cut_start,  cut_distance, &\n        & cosp2, sinp2, f2, ef_scale, verbose)\n\n    ! Allocate three-body Fourier terms\n    allocate(cosp1_ef(nm1, 3, 2, maxval(n1), pmax1, order, maxneigh1))\n    allocate(sinp1_ef(nm1, 3, 2, maxval(n1), pmax1, order, maxneigh1))\n    \n    ! Initialize and pre-calculate three-body Fourier terms\n    call init_cosp_sinp_ef(x1, n1, nneigh1, three_body_power, order, cut_start, cut_distance, &\n        & cosp1_ef, sinp1_ef, ef_scale, df, verbose)\n    \n    ! Allocate three-body Fourier terms\n    allocate(cosp2_ef(nm2, 3, 2, maxval(n2), pmax2, order, maxneigh2))\n    allocate(sinp2_ef(nm2, 3, 2, maxval(n2), pmax2, order, maxneigh2))\n    \n    ! Initialize and pre-calculate three-body Fourier terms\n    call init_cosp_sinp_ef(x2, n2, nneigh2, three_body_power, order, cut_start, cut_distance, &\n        & cosp2_ef, sinp2_ef, ef_scale, df, verbose)\n\n    ! Pre-calculate self-scalar terms \n    self_scalar1 = get_selfscalar(x1, nm1, n1, nneigh1, ksi1, sinp1, cosp1, t_width, d_width, &\n         & cut_distance, order, pd, ang_norm2,distance_scale, angular_scale, alchemy, verbose)\n\n    ! Pre-calculate self-scalar terms \n    self_scalar2 = get_selfscalar(x2, nm2, n2, nneigh2, ksi2, sinp2, cosp2, t_width, d_width, &\n         & cut_distance, order, pd, ang_norm2,distance_scale, angular_scale, alchemy, verbose)\n\n    ! Self-scalar derivatives\n    allocate(self_scalar1_ef(nm1, 3,2, maxval(n1)))\n    do a = 1, nm1\n        ni = n1(a)\n        do xyz = 1, 3\n            do pm = 1, 2\n                do i = 1, ni\n\n                    self_scalar1_ef(a,xyz,pm,i) = scalar(x1(a,i,:,:), x1(a,i,:,:), nneigh1(a,i), nneigh1(a,i), &\n                        & ksi1_ef(a,xyz,pm,i,:), ksi1_ef(a,xyz,pm,i,:), &\n                        & sinp1_ef(a,xyz,pm,i,:,:,:), sinp1_ef(a,xyz,pm,i,:,:,:), &\n                        & cosp1_ef(a,xyz,pm,i,:,:,:), cosp1_ef(a,xyz,pm,i,:,:,:), &\n                        & t_width, d_width, cut_distance, order, &\n                        & pd, ang_norm2, distance_scale, angular_scale, alchemy)\n\n                enddo\n            enddo\n        enddo\n    enddo\n\n    ! Self-scalar derivatives\n    allocate(self_scalar2_ef(nm2, 3,2, maxval(n2)))\n    do a = 1, nm2\n        ni = n2(a)\n        do xyz = 1, 3\n            do pm = 1, 2\n                do i = 1, ni\n\n                    self_scalar2_ef(a,xyz,pm,i) = scalar(x2(a,i,:,:), x2(a,i,:,:), nneigh2(a,i), nneigh2(a,i), &\n                        & ksi2_ef(a,xyz,pm,i,:), ksi2_ef(a,xyz,pm,i,:), &\n                        & sinp2_ef(a,xyz,pm,i,:,:,:), sinp2_ef(a,xyz,pm,i,:,:,:), &\n                        & cosp2_ef(a,xyz,pm,i,:,:,:), cosp2_ef(a,xyz,pm,i,:,:,:), &\n                        & t_width, d_width, cut_distance, order, &\n                        & pd, ang_norm2, distance_scale, angular_scale, alchemy)\n\n                enddo\n            enddo\n        enddo\n    enddo\n\n    !$OMP PARALLEL DO schedule(dynamic) PRIVATE(s12,ni,nj)\n    do a = 1, nm1\n        ni = n1(a)\n        do i = 1, ni\n            do b = 1, nm2\n                nj = n2(b)\n                do j = 1, nj\n\n                    s12 = scalar(x1(a,i,:,:), x2(b,j,:,:), &\n                        & nneigh1(a,i), nneigh2(b,j), &\n                        & ksi1(a,i,:), ksi2(b,j,:), &\n                        & sinp1(a,i,:,:,:), sinp2(b,j,:,:,:), &\n                        & cosp1(a,i,:,:,:), cosp2(b,j,:,:,:), &\n                        & t_width, d_width, cut_distance, order, &\n                        & pd, ang_norm2, distance_scale, angular_scale, alchemy)\n                    \n                        kernels(:, a, b) = kernels(:, a, b) &\n                            & + kernel(self_scalar1(a,i),  self_scalar2(b,j), s12, &\n                            & kernel_idx, parameters)\n\n                enddo\n            enddo\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    !$OMP PARALLEL DO schedule(dynamic) PRIVATE(s12,ni,nj,idx_a,idx_b)\n    do a = 1, nm1\n        ni = n1(a)\n        do i = 1, ni\n\n            idx_a = a\n\n\n            do b = 1, nm2\n                nj = n2(b)\n                do j = 1, nj\n                do xyz = 1, 3\n                idx_b = (b - 1) * 3 + xyz + nm2\n\n                do pm = 1, 2\n\n                    s12 = scalar(x1(a,i,:,:), x2(b,j,:,:), &\n                        & nneigh1(a,i), nneigh2(b,j), &\n                        & ksi1(a,i,:), ksi2_ef(b,xyz,pm,j,:), &\n                        & sinp1(a,i,:,:,:), sinp2_ef(b,xyz,pm,j,:,:,:), &\n                        & cosp1(a,i,:,:,:), cosp2_ef(b,xyz,pm,j,:,:,:), &\n                        & t_width, d_width, cut_distance, order, &\n                        & pd, ang_norm2, distance_scale, angular_scale, alchemy)\n                    \n                    if (pm == 1) then\n\n                        kernels(:, idx_a, idx_b) = kernels(:, idx_a, idx_b) &\n                            & + kernel(self_scalar1(a,i),  self_scalar2_ef(b,xyz,pm,j), s12, &\n                            & kernel_idx, parameters) / (2 * df)\n\n                    else\n                        \n                        kernels(:, idx_a, idx_b) = kernels(:, idx_a, idx_b) &\n                            & - kernel(self_scalar1(a,i),  self_scalar2_ef(b,xyz,pm,j), s12, &\n                            & kernel_idx, parameters) / (2 * df)\n\n                    endif\n\n                enddo\n                enddo\n                enddo\n            enddo\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n    \n    !$OMP PARALLEL DO schedule(dynamic) PRIVATE(s12,ni,nj,idx_a,idx_b)\n\n    do a = 1, nm2\n        ni = n2(a)\n        do i = 1, ni\n\n            idx_a = a\n\n\n            do b = 1, nm1\n                nj = n1(b)\n                do j = 1, nj\n                do xyz = 1, 3\n                idx_b = (b - 1) * 3 + xyz + nm1\n\n                do pm = 1, 2\n\n                    s12 = scalar(x2(a,i,:,:), x1(b,j,:,:), &\n                        & nneigh2(a,i), nneigh1(b,j), &\n                        & ksi2(a,i,:), ksi1_ef(b,xyz,pm,j,:), &\n                        & sinp2(a,i,:,:,:), sinp1_ef(b,xyz,pm,j,:,:,:), &\n                        & cosp2(a,i,:,:,:), cosp1_ef(b,xyz,pm,j,:,:,:), &\n                        & t_width, d_width, cut_distance, order, &\n                        & pd, ang_norm2, distance_scale, angular_scale, alchemy)\n                    \n                    if (pm == 1) then\n\n                        ! kernels(:, idx_a, idx_b) = kernels(:, idx_a, idx_b) &\n                        kernels(:, idx_b, idx_a) = kernels(:, idx_b, idx_a) &\n                            & + kernel(self_scalar2(a,i),  self_scalar1_ef(b,xyz,pm,j), s12, &\n                            & kernel_idx, parameters) / (2 * df)\n\n                    else\n                        \n                        ! kernels(:, idx_a, idx_b) = kernels(:, idx_a, idx_b) &\n                        kernels(:, idx_b, idx_a) = kernels(:, idx_b, idx_a) &\n                            & - kernel(self_scalar2(a,i),  self_scalar1_ef(b,xyz,pm,j), s12, &\n                            & kernel_idx, parameters) / (2 * df)\n\n                    endif\n\n                enddo\n                enddo\n                enddo\n            enddo\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n    \n    ! should be zero?\n\n    !$OMP PARALLEL DO schedule(dynamic) PRIVATE(s12,ni,nj,idx_a,idx_b)\n    do a = 1, nm1\n        \n        ni = n1(a)\n        do i = 1, ni\n        do xyz1 = 1, 3\n        idx_a = (a - 1) * 3 + xyz1 + nm1\n        do pm1 = 1, 2\n\n\n            do b = 1, nm2\n\n                nj = n2(b)\n                do j = 1, nj\n                do xyz2 = 1, 3\n                idx_b = (b - 1) * 3 + xyz2 + nm2\n                do pm2 = 1, 2\n\n                    s12 = scalar(x1(a,i,:,:), x2(b,j,:,:), &\n                        & nneigh1(a,i), nneigh2(b,j), &\n                        & ksi1_ef(a,xyz1,pm1,i,:), ksi2_ef(b,xyz2,pm2,j,:), &\n                        & sinp1_ef(a,xyz1,pm1,i,:,:,:), sinp2_ef(b,xyz2,pm2,j,:,:,:), &\n                        & cosp1_ef(a,xyz1,pm1,i,:,:,:), cosp2_ef(b,xyz2,pm2,j,:,:,:), &\n                        & t_width, d_width, cut_distance, order, &\n                        & pd, ang_norm2, distance_scale, angular_scale, alchemy)\n                if (pm1 == pm2) then\n\n                        kernels(:, idx_a, idx_b) = kernels(:, idx_a, idx_b) &\n                & + kernel(self_scalar1_ef(a,xyz1,pm1,i),  self_scalar2_ef(b,xyz2,pm2,j), s12, &\n                            & kernel_idx, parameters) / (4 * df**2)\n                else \n                        kernels(:, idx_a, idx_b) = kernels(:, idx_a, idx_b) &\n                & - kernel(self_scalar1_ef(a,xyz1,pm1,i),  self_scalar2_ef(b,xyz2,pm2,j), s12, &\n                            & kernel_idx, parameters) / (4 * df**2)\n\n                endif\n\n                enddo\n                enddo\n                enddo\n            enddo\n        enddo\n        enddo\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    deallocate(self_scalar1)\n    deallocate(self_scalar1_ef)\n    deallocate(ksi1)\n    deallocate(ksi1_ef)\n    deallocate(cosp1)\n    deallocate(cosp1_ef)\n    deallocate(sinp1)\n    deallocate(sinp1_ef)\n\nend subroutine fget_ef_gaussian_process_kernels_fchl\n\n\nsubroutine fget_ef_atomic_local_kernels_fchl(x1, x2, verbose, f2, n1, n2, nneigh1, nneigh2, nm1, nm2, nsigmas, na1, &\n       & t_width, d_width, cut_start, cut_distance, order, pd, &\n       & distance_scale, angular_scale, alchemy, two_body_power, three_body_power, ef_scale,&\n       & kernel_idx, parameters, kernels)\n\n    use ffchl_module, only: scalar, get_angular_norm2, get_pmax, get_ksi_ef_field, init_cosp_sinp_ef_field, &\n        & get_selfscalar, get_ksi, init_cosp_sinp\n\n    use ffchl_kernels, only: kernel\n\n    implicit none\n\n    ! fchl descriptors for the training set, format (i,maxatoms,5,maxneighbors)\n    double precision, dimension(:,:,:,:), intent(in) :: x1\n    double precision, dimension(:,:,:,:), intent(in) :: x2\n\n    ! List of numbers of atoms in each molecule\n    integer, dimension(:), intent(in) :: n1\n    integer, dimension(:), intent(in) :: n2\n\n    ! Display output\n    logical, intent(in) :: verbose\n\n    ! Electric field perturbations for each molecule\n    double precision, dimension(:,:), intent(in) :: f2\n\n    ! Number of molecules\n    integer, intent(in) :: nm1\n    integer, intent(in) :: nm2\n\n    ! Number of sigmas\n    integer, intent(in) :: nsigmas\n\n    integer, intent(in) :: na1\n\n    ! Number of neighbors for each atom in each compound\n    integer, dimension(:,:), intent(in) :: nneigh1\n    integer, dimension(:,:), intent(in) :: nneigh2\n\n    ! Angular Gaussian width\n    double precision, intent(in) :: t_width\n\n    ! Distance Gaussian width\n    double precision, intent(in) :: d_width\n\n    ! Fraction of cut_distance at which cut-off starts\n    double precision, intent(in) :: cut_start\n    double precision, intent(in) :: cut_distance\n\n    ! Truncation order for Fourier terms\n    integer, intent(in) :: order\n\n    ! Periodic table distance matrix\n    double precision, dimension(:,:), intent(in) :: pd\n\n    ! Scaling for angular and distance terms\n    double precision, intent(in) :: distance_scale\n    double precision, intent(in) :: angular_scale\n\n    ! Switch alchemy on or off\n    logical, intent(in) :: alchemy\n\n    ! Decaying power laws for two- and three-body terms\n    double precision, intent(in) :: two_body_power\n    double precision, intent(in) :: three_body_power\n\n\n    double precision, intent(in) :: ef_scale\n\n    ! Kernel ID and corresponding parameters\n    integer, intent(in) :: kernel_idx\n    double precision, dimension(:,:), intent(in) :: parameters\n\n    ! Resulting alpha vector\n    double precision, dimension(nsigmas,na1,nm2), intent(out) :: kernels\n\n    ! Internal counters\n    integer :: i, j\n    integer :: ni, nj\n    integer :: a, b\n    integer :: idx1\n\n    ! Temporary variables necessary for parallelization\n    double precision :: s12\n\n    ! Pre-computed terms in the full distance matrix\n    double precision, allocatable, dimension(:,:) :: self_scalar1\n    double precision, allocatable, dimension(:,:) :: self_scalar2\n\n    ! Pre-computed two-body weights for nummerical differentation of electric field\n    double precision, allocatable, dimension(:,:,:) :: ksi1\n    double precision, allocatable, dimension(:,:,:) :: ksi2\n\n    ! Pre-computed terms for the Fourier expansion of the three-body term\n    double precision, allocatable, dimension(:,:,:,:,:) :: sinp1\n    double precision, allocatable, dimension(:,:,:,:,:) :: cosp1\n    double precision, allocatable, dimension(:,:,:,:,:) :: sinp2\n    double precision, allocatable, dimension(:,:,:,:,:) :: cosp2\n\n    ! Max index in the periodic table\n    integer :: pmax1\n    integer :: pmax2\n\n    ! Angular normalization constant\n    double precision :: ang_norm2\n\n    ! Max number of neighbors\n    integer :: maxneigh1\n    integer :: maxneigh2\n    \n    kernels(:,:,:) = 0.0d0\n\n    ! Get max number of neighbors\n    maxneigh1 = maxval(nneigh1)\n    maxneigh2 = maxval(nneigh2)\n\n    ! Calculate angular normalization constant\n    ang_norm2 = get_angular_norm2(t_width)\n\n    ! pmax = max nuclear charge\n    pmax1 = get_pmax(x1, n1)\n    pmax2 = get_pmax(x2, n2)\n\n    ! Get two-body weight function\n    ksi1 = get_ksi(x1, n1, nneigh1, two_body_power, cut_start, cut_distance, verbose)\n\n    ! Get two-body weight function\n    ksi2 = get_ksi_ef_field(x2, n2, nneigh2, two_body_power, cut_start, cut_distance, &\n                & f2, ef_scale, verbose)\n\n    ! Allocate three-body Fourier terms\n    allocate(cosp1(nm1, maxval(n1), pmax1, order, maxneigh1))\n    allocate(sinp1(nm1, maxval(n1), pmax1, order, maxneigh1))\n\n    ! Initialize and pre-calculate three-body Fourier terms\n    call init_cosp_sinp(x1, n1, nneigh1, three_body_power, order, cut_start,  cut_distance, &\n        & cosp1, sinp1, verbose)\n\n    ! Allocate three-body Fourier terms\n    allocate(cosp2(nm2, maxval(n2), pmax2, order, maxneigh2))\n    allocate(sinp2(nm2, maxval(n2), pmax2, order, maxneigh2))\n\n    ! Initialize and pre-calculate three-body Fourier terms\n    call init_cosp_sinp_ef_field(x2, n2, nneigh2, three_body_power, order, cut_start,  cut_distance, &\n        & cosp2, sinp2, f2, ef_scale, verbose)\n\n    ! Pre-calculate self-scalar terms\n    self_scalar1 = get_selfscalar(x1, nm1, n1, nneigh1, ksi1, sinp1, cosp1, t_width, d_width, &\n         & cut_distance, order, pd, ang_norm2,distance_scale, angular_scale, alchemy, verbose)\n\n    ! Pre-calculate self-scalar terms\n    self_scalar2 = get_selfscalar(x2, nm2, n2, nneigh2, ksi2, sinp2, cosp2, t_width, d_width, &\n         & cut_distance, order, pd, ang_norm2,distance_scale, angular_scale, alchemy, verbose)\n\n    kernels(:,:,:) = 0.0d0\n\n    !$OMP PARALLEL DO schedule(dynamic) PRIVATE(ni,nj,idx1,s12)\n    do a = 1, nm1\n        ni = n1(a)\n        do i = 1, ni\n\n            idx1 = sum(n1(:a)) - ni + i\n\n            do b = 1, nm2\n                nj = n2(b)\n                do j = 1, nj\n\n                    s12 = scalar(x1(a,i,:,:), x2(b,j,:,:), &\n                        & nneigh1(a,i), nneigh2(b,j), ksi1(a,i,:), ksi2(b,j,:), &\n                        & sinp1(a,i,:,:,:), sinp2(b,j,:,:,:), &\n                        & cosp1(a,i,:,:,:), cosp2(b,j,:,:,:), &\n                        & t_width, d_width, cut_distance, order, &\n                         & pd, ang_norm2, distance_scale, angular_scale, alchemy)\n\n                    kernels(:, idx1, b) = kernels(:, idx1, b) &\n                        & + kernel(self_scalar1(a,i), self_scalar2(b,j), s12, &\n                         & kernel_idx, parameters)\n\n                 enddo\n             enddo\n\n         enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    deallocate(self_scalar1)\n    deallocate(self_scalar2)\n    deallocate(ksi1)\n    deallocate(ksi2)\n    deallocate(cosp1)\n    deallocate(cosp2)\n    deallocate(sinp1)\n    deallocate(sinp2)\nend subroutine fget_ef_atomic_local_kernels_fchl\n\n\nsubroutine fget_ef_atomic_local_gradient_kernels_fchl(x1, x2, verbose, n1, n2, nneigh1, nneigh2, nm1, nm2, na1, nsigmas, &\n       & t_width, d_width, cut_start, cut_distance, order, pd, &\n       & distance_scale, angular_scale, alchemy, two_body_power, three_body_power, ef_scale,&\n       & df, kernel_idx, parameters, kernels)\n\n    use ffchl_module, only: scalar, get_angular_norm2, get_pmax, get_ksi, init_cosp_sinp, &\n        & get_selfscalar, get_ksi_ef, init_cosp_sinp_ef\n\n    use ffchl_kernels, only: kernel\n\n    implicit none\n\n    ! fchl descriptors for the training set, format (i,maxatoms,5,maxneighbors)\n    double precision, dimension(:,:,:,:), intent(in) :: x1\n    double precision, dimension(:,:,:,:), intent(in) :: x2\n\n    ! Display output\n    logical, intent(in) :: verbose\n\n    ! List of numbers of atoms in each molecule\n    integer, dimension(:), intent(in) :: n1\n    integer, dimension(:), intent(in) :: n2\n\n    ! Number of molecules\n    integer, intent(in) :: nm1\n    integer, intent(in) :: nm2\n\n    ! Number of atoms in set 1\n    integer, intent(in) :: na1\n\n    ! Number of sigmas\n    integer, intent(in) :: nsigmas\n\n    ! Number of neighbors for each atom in each compound\n    integer, dimension(:,:), intent(in) :: nneigh1\n    integer, dimension(:,:), intent(in) :: nneigh2\n\n    ! Angular Gaussian width\n    double precision, intent(in) :: t_width\n\n    ! Distance Gaussian width\n    double precision, intent(in) :: d_width\n\n    ! Fraction of cut_distance at which cut-off starts\n    double precision, intent(in) :: cut_start\n    double precision, intent(in) :: cut_distance\n\n    ! Truncation order for Fourier terms\n    integer, intent(in) :: order\n\n    ! Periodic table distance matrix\n    double precision, dimension(:,:), intent(in) :: pd\n\n    ! Scaling for angular and distance terms\n    double precision, intent(in) :: distance_scale\n    double precision, intent(in) :: angular_scale\n\n    ! Switch alchemy on or off\n    logical, intent(in) :: alchemy\n\n    ! Decaying power laws for two- and three-body terms\n    double precision, intent(in) :: two_body_power\n    double precision, intent(in) :: three_body_power\n\n\n    double precision, intent(in) :: ef_scale\n    double precision, intent(in) :: df\n\n    ! Kernel ID and corresponding parameters\n    integer, intent(in) :: kernel_idx\n    double precision, dimension(:,:), intent(in) :: parameters\n\n    ! Resulting alpha vector\n    double precision, dimension(nsigmas,na1,nm2*3), intent(out) :: kernels\n\n    ! Internal counters\n    integer :: i, j\n    integer :: ni, nj\n    integer :: a, b\n    integer :: xyz, pm\n    integer :: idx_a\n    integer :: idx_b\n\n    ! Temporary variables necessary for parallelization\n    double precision :: s12\n\n    ! Pre-computed terms in the full distance matrix\n    double precision, allocatable, dimension(:,:) :: self_scalar1\n    double precision, allocatable, dimension(:,:,:,:) :: self_scalar2_ef\n\n    ! Pre-computed two-body weights for nummerical differentation of electric field\n    double precision, allocatable, dimension(:,:,:) :: ksi1\n    double precision, allocatable, dimension(:,:,:,:,:) :: ksi2_ef\n\n    ! Pre-computed terms for the Fourier expansion of the three-body term\n    double precision, allocatable, dimension(:,:,:,:,:) :: sinp1\n    double precision, allocatable, dimension(:,:,:,:,:) :: cosp1\n    double precision, allocatable, dimension(:,:,:,:,:,:,:) :: sinp2_ef\n    double precision, allocatable, dimension(:,:,:,:,:,:,:) :: cosp2_ef\n\n    ! Max index in the periodic table\n    integer :: pmax1\n    integer :: pmax2\n\n    ! Angular normalization constant\n    double precision :: ang_norm2\n\n    ! Max number of neighbors\n    integer :: maxneigh1\n    integer :: maxneigh2\n\n    kernels(:,:,:) = 0.0d0\n\n    ! Get max number of neighbors\n    maxneigh1 = maxval(nneigh1)\n    maxneigh2 = maxval(nneigh2)\n\n    ! Calculate angular normalization constant\n    ang_norm2 = get_angular_norm2(t_width)\n\n    ! pmax = max nuclear charge\n    pmax1 = get_pmax(x1, n1)\n    pmax2 = get_pmax(x2, n2)\n\n    ! Get two-body weight function\n    ksi1 = get_ksi(x1, n1, nneigh1, two_body_power, cut_start, cut_distance, verbose)\n    ksi2_ef = get_ksi_ef(x2, n2, nneigh2, two_body_power, cut_start, cut_distance, ef_scale, df, verbose)\n\n    ! Allocate three-body Fourier terms\n    allocate(cosp1(nm1, maxval(n1), pmax1, order, maxneigh1))\n    allocate(sinp1(nm1, maxval(n1), pmax1, order, maxneigh1))\n\n    ! Initialize and pre-calculate three-body Fourier terms\n    call init_cosp_sinp(x1, n1, nneigh1, three_body_power, order, cut_start,  cut_distance, &\n        & cosp1, sinp1, verbose)\n\n    ! Allocate three-body Fourier terms\n    allocate(cosp2_ef(nm2, 3, 2, maxval(n2), pmax2, order, maxneigh2))\n    allocate(sinp2_ef(nm2, 3, 2, maxval(n2), pmax2, order, maxneigh2))\n\n    ! Initialize and pre-calculate three-body Fourier terms\n    call init_cosp_sinp_ef(x2, n2, nneigh2, three_body_power, order, cut_start, cut_distance, &\n        & cosp2_ef, sinp2_ef, ef_scale, df, verbose)\n\n    ! Pre-calculate self-scalar terms\n    self_scalar1 = get_selfscalar(x1, nm1, n1, nneigh1, ksi1, sinp1, cosp1, t_width, d_width, &\n         & cut_distance, order, pd, ang_norm2,distance_scale, angular_scale, alchemy, verbose)\n\n    allocate(self_scalar2_ef(nm2, 3,2, maxval(n2)))\n    do a = 1, nm2\n        ni = n2(a)\n        do xyz = 1, 3\n            do pm = 1, 2\n                do i = 1, ni\n\n                    self_scalar2_ef(a,xyz,pm,i) = scalar(x2(a,i,:,:), x2(a,i,:,:), nneigh2(a,i), nneigh2(a,i), &\n                        & ksi2_ef(a,xyz,pm,i,:), ksi2_ef(a,xyz,pm,i,:), &\n                        & sinp2_ef(a,xyz,pm,i,:,:,:), sinp2_ef(a,xyz,pm,i,:,:,:), &\n                        & cosp2_ef(a,xyz,pm,i,:,:,:), cosp2_ef(a,xyz,pm,i,:,:,:), &\n                        & t_width, d_width, cut_distance, order, &\n                        & pd, ang_norm2, distance_scale, angular_scale, alchemy)\n\n                enddo\n            enddo\n        enddo\n    enddo\n\n    !$OMP PARALLEL DO schedule(dynamic) PRIVATE(s12,ni,nj,idx_a,idx_b)\n\n    do a = 1, nm1\n        ni = n1(a)\n        do i = 1, ni\n\n            idx_a = sum(n1(:a)) - ni + i\n\n\n            do b = 1, nm2\n                nj = n2(b)\n                do j = 1, nj\n                do xyz = 1, 3\n                idx_b = (b - 1) * 3 + xyz\n\n                do pm = 1, 2\n\n                    s12 = scalar(x1(a,i,:,:), x2(b,j,:,:), &\n                        & nneigh1(a,i), nneigh2(b,j), &\n                        & ksi1(a,i,:), ksi2_ef(b,xyz,pm,j,:), &\n                        & sinp1(a,i,:,:,:), sinp2_ef(b,xyz,pm,j,:,:,:), &\n                        & cosp1(a,i,:,:,:), cosp2_ef(b,xyz,pm,j,:,:,:), &\n                        & t_width, d_width, cut_distance, order, &\n                        & pd, ang_norm2, distance_scale, angular_scale, alchemy)\n\n                    if (pm == 1) then\n\n                        kernels(:, idx_a, idx_b) = kernels(:, idx_a, idx_b) &\n                            & + kernel(self_scalar1(a,i),  self_scalar2_ef(b,xyz,pm,j), s12, &\n                            & kernel_idx, parameters)\n\n                    else\n\n                        kernels(:, idx_a, idx_b) = kernels(:, idx_a, idx_b) &\n                            & - kernel(self_scalar1(a,i),  self_scalar2_ef(b,xyz,pm,j), s12, &\n                            & kernel_idx, parameters)\n\n                    endif\n\n                enddo\n                enddo\n                enddo\n            enddo\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    kernels = kernels / (2 * df)\n\n    deallocate(self_scalar1)\n    deallocate(self_scalar2_ef)\n    deallocate(ksi1)\n    deallocate(ksi2_ef)\n    deallocate(cosp1)\n    deallocate(cosp2_ef)\n    deallocate(sinp1)\n    deallocate(sinp2_ef)\n\nend subroutine fget_ef_atomic_local_gradient_kernels_fchl\n\n\n\n! subroutine fget_ef_local_hessian_kernels_fchl(x1, x2, verbose, n1, n2, nneigh1, nneigh2, nm1, nm2, nsigmas, &\n!        & t_width, d_width, cut_start, cut_distance, order, pd, &\n!        & distance_scale, angular_scale, alchemy, two_body_power, three_body_power, &\n!        & ef_scale, df, kernel_idx, parameters, kernels)\n! \n!     use ffchl_module, only: scalar, get_angular_norm2, get_pmax, get_ksi, init_cosp_sinp, &\n!         & get_selfscalar, get_ksi_ef, init_cosp_sinp_ef\n! \n!     use ffchl_kernels, only: kernel\n! \n!     use omp_lib, only: omp_get_wtime\n! \n!     implicit none\n! \n!     ! fchl descriptors for the training set, format (i,maxatoms,5,maxneighbors)\n!     double precision, dimension(:,:,:,:), intent(in) :: x1\n!     double precision, dimension(:,:,:,:), intent(in) :: x2\n! \n!     ! Display output\n!     logical, intent(in) :: verbose\n! \n!     ! List of numbers of atoms in each molecule\n!     integer, dimension(:), intent(in) :: n1\n!     integer, dimension(:), intent(in) :: n2\n! \n!     ! Number of molecules\n!     integer, intent(in) :: nm1\n!     integer, intent(in) :: nm2\n! \n!     ! Number of sigmas\n!     integer, intent(in) :: nsigmas\n! \n!     ! Number of neighbors for each atom in each compound\n!     integer, dimension(:,:), intent(in) :: nneigh1\n!     integer, dimension(:,:), intent(in) :: nneigh2\n! \n!     ! Angular Gaussian width\n!     double precision, intent(in) :: t_width\n! \n!     ! Distance Gaussian width\n!     double precision, intent(in) :: d_width\n! \n!     ! Fraction of cut_distance at which cut-off starts\n!     double precision, intent(in) :: cut_start\n!     double precision, intent(in) :: cut_distance\n! \n!     ! Truncation order for Fourier terms\n!     integer, intent(in) :: order\n! \n!     ! Periodic table distance matrix\n!     double precision, dimension(:,:), intent(in) :: pd\n! \n!     ! Scaling for angular and distance terms\n!     double precision, intent(in) :: distance_scale\n!     double precision, intent(in) :: angular_scale\n! \n!     ! Switch alchemy on or off\n!     logical, intent(in) :: alchemy\n! \n!     ! Decaying power laws for two- and three-body terms\n!     double precision, intent(in) :: two_body_power\n!     double precision, intent(in) :: three_body_power\n! \n!     double precision, intent(in) :: ef_scale\n!     double precision, intent(in) :: df\n! \n!     ! Kernel ID and corresponding parameters\n!     integer, intent(in) :: kernel_idx\n!     double precision, dimension(:,:), intent(in) :: parameters\n! \n!     ! Resulting alpha vector\n!     ! double precision, dimension(nsigmas,nm1,nm2), intent(out) :: kernels\n!     double precision, dimension(nsigmas,nm1*3,nm2*3), intent(out) :: kernels\n! \n!     double precision, dimension(nsigmas):: kernel_sum1\n!     double precision, dimension(nsigmas):: kernel_sum2\n! \n!     ! Internal counters\n!     integer :: i, j\n!     integer :: ni, nj\n!     integer :: a, b\n!     integer :: xyz, pm\n!     integer :: xyz1, pm1\n!     integer :: xyz2, pm2\n! \n!     integer :: idx_a, idx_b\n! \n!     ! Temporary variables necessary for parallelization\n!     double precision :: s12\n! \n!     ! Pre-computed terms in the full distance matrix\n!     double precision, allocatable, dimension(:,:,:,:) :: self_scalar1_ef\n!     double precision, allocatable, dimension(:,:,:,:) :: self_scalar2_ef\n! \n!     ! Pre-computed two-body weights for nummerical differentation of electric field\n!     double precision, allocatable, dimension(:,:,:,:,:) :: ksi1_ef\n!     double precision, allocatable, dimension(:,:,:,:,:) :: ksi2_ef\n! \n!     ! ! Pre-computed terms for the Fourier expansion of the three-body term\n!     double precision, allocatable, dimension(:,:,:,:,:,:,:) :: sinp1_ef\n!     double precision, allocatable, dimension(:,:,:,:,:,:,:) :: sinp2_ef\n!     double precision, allocatable, dimension(:,:,:,:,:,:,:) :: cosp1_ef\n!     double precision, allocatable, dimension(:,:,:,:,:,:,:) :: cosp2_ef\n! \n!     ! Max index in the periodic table\n!     integer :: pmax1\n!     integer :: pmax2\n! \n!     ! Angular normalization constant\n!     double precision :: ang_norm2\n! \n!     ! Max number of neighbors\n!     integer :: maxneigh1\n!     integer :: maxneigh2\n! \n!     ! Variables to calculate time\n!     double precision :: t_start, t_end\n! \n!     write (*,*) \"CLEARING KERNEL MEM\"\n!     kernels(:,:,:) = 0.0d0\n! \n!     ! Get max number of neighbors\n!     maxneigh1 = maxval(nneigh1)\n!     maxneigh2 = maxval(nneigh2)\n! \n!     ! Calculate angular normalization constant\n!     ang_norm2 = get_angular_norm2(t_width)\n! \n!     ! pmax = max nuclear charge\n!     pmax1 = get_pmax(x1, n1)\n!     pmax2 = get_pmax(x2, n2)\n! \n! \n!     ! Get two-body weight function\n!     ksi1_ef = get_ksi_ef(x1, n1, nneigh1, two_body_power, cut_start, cut_distance, ef_scale, df)\n!     ksi2_ef = get_ksi_ef(x2, n2, nneigh2, two_body_power, cut_start, cut_distance, ef_scale, df)\n! \n! \n!     ! Allocate three-body Fourier terms\n!     allocate(cosp1_ef(nm1, 3, 2, maxval(n1), pmax1, order, maxneigh1))\n!     allocate(sinp1_ef(nm1, 3, 2, maxval(n1), pmax1, order, maxneigh1))\n! \n!     ! Initialize and pre-calculate three-body Fourier terms\n!     call init_cosp_sinp_ef(x1, n1, nneigh1, three_body_power, order, cut_start,  cut_distance, &\n!         & cosp1_ef, sinp1_ef, ef_scale, df)\n! \n! \n!     ! Allocate three-body Fourier terms\n!     allocate(cosp2_ef(nm2, 3, 2, maxval(n2), pmax2, order, maxneigh2))\n!     allocate(sinp2_ef(nm2, 3, 2, maxval(n2), pmax2, order, maxneigh2))\n! \n!     ! Initialize and pre-calculate three-body Fourier terms\n!     call init_cosp_sinp_ef(x2, n2, nneigh2, three_body_power, order, cut_start, cut_distance, &\n!         & cosp2_ef, sinp2_ef, ef_scale, df)\n! \n! \n!     allocate(self_scalar1_ef(nm1, 3,2, maxval(n1)))\n!     do a = 1, nm1\n!         ni = n1(a)\n!         do xyz = 1, 3\n!             do pm = 1, 2\n!                 do i = 1, ni\n! \n!                     self_scalar1_ef(a,xyz,pm,i) = scalar(x1(a,i,:,:), x1(a,i,:,:), nneigh1(a,i), nneigh1(a,i), &\n!                         & ksi1_ef(a,xyz,pm,i,:), ksi1_ef(a,xyz,pm,i,:), &\n!                         & sinp1_ef(a,xyz,pm,i,:,:,:), sinp1_ef(a,xyz,pm,i,:,:,:), &\n!                         & cosp1_ef(a,xyz,pm,i,:,:,:), cosp1_ef(a,xyz,pm,i,:,:,:), &\n!                         & t_width, d_width, cut_distance, order, &\n!                         & pd, ang_norm2, distance_scale, angular_scale, alchemy)\n! \n!                 enddo\n!             enddo\n!         enddo\n!     enddo\n! \n! \n!     allocate(self_scalar2_ef(nm2, 3,2, maxval(n2)))\n!     do a = 1, nm2\n!         ni = n2(a)\n!         do xyz = 1, 3\n!             do pm = 1, 2\n!                 do i = 1, ni\n! \n!                     self_scalar2_ef(a,xyz,pm,i) = scalar(x2(a,i,:,:), x2(a,i,:,:), nneigh2(a,i), nneigh2(a,i), &\n!                         & ksi2_ef(a,xyz,pm,i,:), ksi2_ef(a,xyz,pm,i,:), &\n!                         & sinp2_ef(a,xyz,pm,i,:,:,:), sinp2_ef(a,xyz,pm,i,:,:,:), &\n!                         & cosp2_ef(a,xyz,pm,i,:,:,:), cosp2_ef(a,xyz,pm,i,:,:,:), &\n!                         & t_width, d_width, cut_distance, order, &\n!                         & pd, ang_norm2, distance_scale, angular_scale, alchemy)\n! \n!                 enddo\n!             enddo\n!         enddo\n!     enddo\n! \n!     t_start = omp_get_wtime()\n!     write (*,\"(A)\", advance=\"no\") \"KERNEL\"\n! \n!     !$OMP PARALLEL DO schedule(dynamic) PRIVATE(s12,ni,nj,idx_a,idx_b,kernel_sum1,kernel_sum2)\n!     do b = 1, nm2\n!     nj = n2(b)\n!     do j = 1, nj\n! \n!         do a = 1, nm1\n!         ni = n1(a)\n!         do i = 1, ni\n! \n!             do xyz1 = 1, 3\n!             do xyz2 = 1, 3\n! \n!                 idx_a = (a - 1) * 3 + xyz1\n!                 idx_b = (b - 1) * 3 + xyz2\n! \n!                 do pm1 = 1, 2\n!                 do pm2 = 1, 2\n! \n!                     s12 = scalar(x1(a,i,:,:), x2(b,j,:,:), &\n!                         & nneigh1(a,i), nneigh2(b,j), &\n!                         & ksi1_ef(a,xyz1,pm1,i,:), ksi2_ef(b,xyz2,pm2,j,:), &\n!                         & sinp1_ef(a,xyz1,pm1,i,:,:,:), sinp2_ef(b,xyz2,pm2,j,:,:,:), &\n!                         & cosp1_ef(a,xyz1,pm1,i,:,:,:), cosp2_ef(b,xyz2,pm2,j,:,:,:), &\n!                         & t_width, d_width, cut_distance, order, &\n!                         & pd, ang_norm2, distance_scale, angular_scale, alchemy)\n! \n! \n!                     if (pm1 == pm2) then\n! \n!                         kernels(:, idx_a, idx_b) = kernels(:, idx_a, idx_b) &\n!                             & + kernel(self_scalar1_ef(a,xyz1,pm1,i),  self_scalar2_ef(b,xyz2,pm2,j), s12, &\n!                             & kernel_idx, parameters)\n!                     else\n! \n!                         kernels(:, idx_a, idx_b) = kernels(:, idx_a, idx_b) &\n!                             & - kernel(self_scalar1_ef(a,xyz1,pm1,i),  self_scalar2_ef(b,xyz2,pm2,j), s12, &\n!                             & kernel_idx, parameters)\n! \n!                     endif\n!             enddo\n!             enddo\n!         enddo\n!         enddo\n!         enddo\n!     enddo\n!     enddo\n!     enddo\n!     !$OMP END PARALLEL DO\n! \n!     kernels = kernels / (4 * df**2)\n! \n!     t_end = omp_get_wtime()\n!     write (*,\"(A,F12.4,A)\") \"                                  Time = \", t_end - t_start, \" s\"\n! \n! end subroutine fget_ef_local_hessian_kernels_fchl\n\n\n\n!\n! TODO: Fix, experimental code for polarizability\n!\n! subroutine fget_kernels_fchl_ef_2ndderiv(x1, x2, n1, n2, nneigh1, nneigh2, nm1, nm2, na1, nsigmas, &\n!        & t_width, d_width, cut_start, cut_distance, order, pd, &\n!        & distance_scale, angular_scale, alchemy, two_body_power, three_body_power, ef_scale,&\n!        & df, kernel_idx, parameters, kernels)\n!\n!     use ffchl_module, only: scalar, get_angular_norm2, get_pmax, get_ksi, init_cosp_sinp, &\n!         & get_selfscalar, get_ksi_pol, init_cosp_sinp_pol\n!\n!     use ffchl_kernels, only: kernel\n!\n!     use omp_lib, only: omp_get_wtime\n!\n!     implicit none\n!\n!     ! fchl descriptors for the training set, format (i,maxatoms,5,maxneighbors)\n!     double precision, dimension(:,:,:,:), intent(in) :: x1\n!     double precision, dimension(:,:,:,:), intent(in) :: x2\n!\n!     ! List of numbers of atoms in each molecule\n!     integer, dimension(:), intent(in) :: n1\n!     integer, dimension(:), intent(in) :: n2\n!\n!     ! Number of molecules\n!     integer, intent(in) :: nm1\n!     integer, intent(in) :: nm2\n!\n!     ! Number of atoms in set 1\n!     integer, intent(in) :: na1\n!\n!     ! Number of sigmas\n!     integer, intent(in) :: nsigmas\n!\n!     ! Number of neighbors for each atom in each compound\n!     integer, dimension(:,:), intent(in) :: nneigh1\n!     integer, dimension(:,:), intent(in) :: nneigh2\n!\n!     ! Angular Gaussian width\n!     double precision, intent(in) :: t_width\n!\n!     ! Distance Gaussian width\n!     double precision, intent(in) :: d_width\n!\n!     ! Fraction of cut_distance at which cut-off starts\n!     double precision, intent(in) :: cut_start\n!     double precision, intent(in) :: cut_distance\n!\n!     ! Truncation order for Fourier terms\n!     integer, intent(in) :: order\n!\n!     ! Periodic table distance matrix\n!     double precision, dimension(:,:), intent(in) :: pd\n!\n!     ! Scaling for angular and distance terms\n!     double precision, intent(in) :: distance_scale\n!     double precision, intent(in) :: angular_scale\n!\n!     ! Switch alchemy on or off\n!     logical, intent(in) :: alchemy\n!\n!     ! Decaying power laws for two- and three-body terms\n!     double precision, intent(in) :: two_body_power\n!     double precision, intent(in) :: three_body_power\n!\n!\n!     double precision, intent(in) :: ef_scale\n!     double precision, intent(in) :: df\n!\n!     ! Kernel ID and corresponding parameters\n!     integer, intent(in) :: kernel_idx\n!     double precision, dimension(:,:), intent(in) :: parameters\n!\n!     ! Resulting alpha vector\n!     ! double precision, dimension(nsigmas,nm1,nm2), intent(out) :: kernels\n!     ! double precision, dimension(nsigmas,na1,nm2*3), intent(out) :: kernels\n!     double precision, dimension(nsigmas,na1,na1*3), intent(out) :: kernels\n!\n!     ! Internal counters\n!     integer :: i, j\n!     integer :: ni, nj\n!     integer :: a, b\n!     integer :: xyz, pm\n!     integer :: idx_a\n!     integer :: idx_b\n!     integer :: qidx\n!\n!     ! Temporary variables necessary for parallelization\n!     double precision :: s12\n!\n!     ! Pre-computed terms in the full distance matrix\n!     double precision, allocatable, dimension(:,:) :: self_scalar1\n!     double precision, allocatable, dimension(:,:,:) :: self_scalar2_pol\n!\n!     ! Pre-computed two-body weights for nummerical differentation of electric field\n!     double precision, allocatable, dimension(:,:,:) :: ksi1\n!     double precision, allocatable, dimension(:,:,:,:) :: ksi2_pol\n!\n!     ! Pre-computed terms for the Fourier expansion of the three-body term\n!     double precision, allocatable, dimension(:,:,:,:,:) :: sinp1\n!     double precision, allocatable, dimension(:,:,:,:,:) :: cosp1\n!     double precision, allocatable, dimension(:,:,:,:,:,:) :: sinp2_pol\n!     double precision, allocatable, dimension(:,:,:,:,:,:) :: cosp2_pol\n!\n!     double precision, dimension(nsigmas) :: unperturbed\n!     double precision, dimension(nsigmas) :: test_plus, test_minus\n!\n!     integer, dimension(3,2) :: idx\n!\n!     ! Max index in the periodic table\n!     integer :: pmax1\n!     integer :: pmax2\n!\n!     ! Angular normalization constant\n!     double precision :: ang_norm2\n!\n!     ! Max number of neighbors\n!     integer :: maxneigh1\n!     integer :: maxneigh2\n!\n!     ! Variables to calculate time\n!     double precision :: t_start, t_end\n!\n!     write (*,*) \"CLEARING KERNEL MEM\"\n!     kernels(:,:,:) = 0.0d0\n!\n!     ! Get max number of neighbors\n!     maxneigh1 = maxval(nneigh1)\n!     maxneigh2 = maxval(nneigh2)\n!\n!     ! Calculate angular normalization constant\n!     ang_norm2 = get_angular_norm2(t_width)\n!\n!     ! pmax = max nuclear charge\n!     pmax1 = get_pmax(x1, n1)\n!     pmax2 = get_pmax(x2, n2)\n!\n!     ! Get two-body weight function\n!     ksi1 = get_ksi(x1, n1, nneigh1, two_body_power, cut_start, cut_distance)\n!     ksi2_pol = get_ksi_pol(x2, n2, nneigh2, two_body_power, cut_start, cut_distance, ef_scale, df)\n!\n!     ! Allocate three-body Fourier terms\n!     allocate(cosp1(nm1, maxval(n1), pmax1, order, maxneigh1))\n!     allocate(sinp1(nm1, maxval(n1), pmax1, order, maxneigh1))\n!\n!     ! Initialize and pre-calculate three-body Fourier terms\n!     call init_cosp_sinp(x1, n1, nneigh1, three_body_power, order, cut_start,  cut_distance, &\n!         & cosp1, sinp1)\n!\n!     ! Allocate three-body Fourier terms\n!     allocate(cosp2_pol(nm2, 19, maxval(n2), pmax2, order, maxneigh2))\n!     allocate(sinp2_pol(nm2, 19, maxval(n2), pmax2, order, maxneigh2))\n!\n!     ! Initialize and pre-calculate three-body Fourier terms\n!     call init_cosp_sinp_pol(x2, n2, nneigh2, three_body_power, order, cut_start, cut_distance, &\n!         & cosp2_pol, sinp2_pol, ef_scale, df)\n!\n!     ! Pre-calculate self-scalar terms\n!     self_scalar1 = get_selfscalar(x1, nm1, n1, nneigh1, ksi1, sinp1, cosp1, t_width, d_width, &\n!          & cut_distance, order, pd, ang_norm2,distance_scale, angular_scale, alchemy)\n!\n!     allocate(self_scalar2_pol(nm2, 19, maxval(n2)))\n!     do a = 1, nm2\n!         ni = n2(a)\n!         do xyz = 1, 19\n!             do i = 1, ni\n!\n!                 self_scalar2_pol(a,xyz,i) = scalar(x2(a,i,:,:), x2(a,i,:,:), &\n!                     & nneigh2(a,i), nneigh2(a,i), &\n!                     & ksi2_pol(a,xyz,i,:), ksi2_pol(a,xyz,i,:), &\n!                     & sinp2_pol(a,xyz,i,:,:,:), sinp2_pol(a,xyz,i,:,:,:), &\n!                     & cosp2_pol(a,xyz,i,:,:,:), cosp2_pol(a,xyz,i,:,:,:), &\n!                     & t_width, d_width, cut_distance, order, &\n!                     & pd, ang_norm2, distance_scale, angular_scale, alchemy)\n!\n!             enddo\n!         enddo\n!     enddo\n!\n!     t_start = omp_get_wtime()\n!     write (*,\"(A)\", advance=\"no\") \"KERNEL EF DERIVATIVE\"\n!\n!     idx(1,:) = (/ 17,  3 /) !xx = (17) + (3) - 2*10\n!     idx(2,:) = (/ 11,  9 /) !yy = (11) + (9) - 2*10\n!     idx(3,:) = (/ 13,  7 /) !zz = (13) + (7) - 2*10\n!\n!     ! Loop over atoms/basis functions\n!     ! !$OMP PARALLEL DO schedule(dynamic) PRIVATE(s12,ni,nj,idx_a,idx_b)\n!     do a = 1, nm1\n!     ni = n1(a)\n!     do i = 1, ni\n!     idx_a = sum(n1(:a)) - ni + i\n!\n!\n!         do b = 1, nm2\n!             nj = n2(b)\n!\n!             do j = 1, nj\n!\n!                 ! Precalculate L2 for unperturbed kernel (charge index = 10)\n!                 qidx = 10\n!\n!                 ! write(*,*) qidx\n!                 ! isotropic (XX, YY and ZZ)\n!                 s12 = scalar(x1(a,i,:,:), x2(b,j,:,:), &\n!                 & nneigh1(a,i), nneigh2(b,j), &\n!                 & ksi1(a,i,:), ksi2_pol(b,qidx,j,:), &\n!                     & sinp1(a,i,:,:,:), sinp2_pol(b,qidx,j,:,:,:), &\n!                     & cosp1(a,i,:,:,:), cosp2_pol(b,qidx,j,:,:,:), &\n!                     & t_width, d_width, cut_distance, order, &\n!                     & pd, ang_norm2, distance_scale, angular_scale, alchemy)\n!\n!                 unperturbed(:) = kernel(self_scalar1(a,i),  self_scalar2_pol(b,qidx,j), s12, &\n!                     & kernel_idx, parameters)\n!                 ! write(*,*) s12, unperturbed(:)\n!\n!                 do xyz = 1, 3\n!\n!                     ! idx_b = (b - 1) * 3 + xyz\n!                     idx_b = (sum(n2(:b)) - nj + j) * 3 + xyz\n!\n!                     qidx = idx(xyz,1)\n!                     ! write(*,*) xyz, qidx\n!\n!                     s12 = scalar(x1(a,i,:,:), x2(b,j,:,:), &\n!                         & nneigh1(a,i), nneigh2(b,j), &\n!                         & ksi1(a,i,:), ksi2_pol(b,qidx,j,:), &\n!                         & sinp1(a,i,:,:,:), sinp2_pol(b,qidx,j,:,:,:), &\n!                         & cosp1(a,i,:,:,:), cosp2_pol(b,qidx,j,:,:,:), &\n!                         & t_width, d_width, cut_distance, order, &\n!                         & pd, ang_norm2, distance_scale, angular_scale, alchemy)\n!\n!                     kernels(:, idx_a, idx_b) = kernels(:, idx_a, idx_b) &\n!                         & + kernel(self_scalar1(a,i),  self_scalar2_pol(b,qidx,j), s12, &\n!                         & kernel_idx, parameters)\n!\n!                     test_plus(:) = kernel(self_scalar1(a,i),  self_scalar2_pol(b,qidx,j), s12, &\n!                         & kernel_idx, parameters)\n!\n!                     qidx = idx(xyz,2)\n!                     ! write(*,*) qidx\n!                     ! write(*,*) xyz, qidx\n!\n!                     ! write(*,*) s12, kernel(self_scalar1(a,i),  self_scalar2_pol(b,qidx,j), s12, kernel_idx, parameters)\n!\n!                     s12 = scalar(x1(a,i,:,:), x2(b,j,:,:), &\n!                         & nneigh1(a,i), nneigh2(b,j), &\n!                         & ksi1(a,i,:), ksi2_pol(b,qidx,j,:), &\n!                         & sinp1(a,i,:,:,:), sinp2_pol(b,qidx,j,:,:,:), &\n!                         & cosp1(a,i,:,:,:), cosp2_pol(b,qidx,j,:,:,:), &\n!                         & t_width, d_width, cut_distance, order, &\n!                         & pd, ang_norm2, distance_scale, angular_scale, alchemy)\n!\n!                     kernels(:, idx_a, idx_b) = kernels(:, idx_a, idx_b) &\n!                         & + kernel(self_scalar1(a,i),  self_scalar2_pol(b,qidx,j), s12, &\n!                         & kernel_idx, parameters)\n!\n!                     test_minus(:) = kernel(self_scalar1(a,i),  self_scalar2_pol(b,qidx,j), s12, &\n!                         & kernel_idx, parameters)\n!\n!                     ! write(*,*) s12, kernel(self_scalar1(a,i),  self_scalar2_pol(b,qidx,j), s12, kernel_idx, parameters)\n!\n!                     write(*,*) kernels(:, idx_a, idx_b)\n!                     kernels(:, idx_a, idx_b) = kernels(:, idx_a, idx_b) - 2* unperturbed(:)\n!                     write(*,*) kernels(:, idx_a, idx_b)\n!                     !  write(*,*) unperturbed(:)\n!                     !  write(*,*) - 2* unperturbed(:)\n!                     !  write(*,*) test_plus(:)\n!                     !  write(*,*) test_minus(:)\n!                     !  write(*,*) kernels(:, idx_a, idx_b)\n!\n!                 enddo\n!             enddo\n!         enddo\n!\n!     enddo\n!     enddo\n!     ! !$OMP END PARALLEL DO\n!\n!     t_end = omp_get_wtime()\n!     write (*,\"(A,F12.4,A)\") \"                    Time = \", t_end - t_start, \" s\"\n!\n!     write(*,*) \"DF = \", df\n!\n!     write (*,*) kernels(1,1,1)\n!     kernels(:,:,:) = kernels(:,:,:) / (df * df)\n!     write (*,*) kernels(1,1,1)\n!\n!     deallocate(self_scalar1)\n!     deallocate(self_scalar2_pol)\n!     deallocate(ksi1)\n!     deallocate(ksi2_pol)\n!     deallocate(cosp1)\n!     deallocate(cosp2_pol)\n!     deallocate(sinp1)\n!     deallocate(sinp2_pol)\n!\n! end subroutine fget_kernels_fchl_ef_2ndderiv\n\n\n"
  },
  {
    "path": "qml/fchl/ffchl_force_kernels.f90",
    "content": "subroutine fget_gaussian_process_kernels_fchl(x1, x2, verbose, n1, n2, nneigh1, nneigh2, &\n       & nm1, nm2, naq2, nsigmas, &\n       & t_width, d_width, cut_start, cut_distance, order, pd, &\n       & distance_scale, angular_scale, alchemy, two_body_power, three_body_power, dx, &\n       & kernel_idx, parameters, kernels)\n\n    use ffchl_module, only: scalar, get_angular_norm2, &\n        & get_pmax, get_ksi, init_cosp_sinp, get_selfscalar, &\n        & get_pmax_displaced, get_ksi_displaced, init_cosp_sinp_displaced, get_selfscalar_displaced\n\n    use ffchl_kernels, only: kernel\n    \n    implicit none\n\n    ! fchl descriptors for the training set, format (nm1,maxatoms,5,maxneighbors)\n    double precision, dimension(:,:,:,:), intent(in) :: x1\n    \n    ! fchl descriptors for the training set, format (nm2,3,2,maxatoms,maxatoms,5,maxneighbors)\n    double precision, dimension(:,:,:,:,:,:,:), intent(in) :: x2\n\n    ! Whether to be verbose with output\n    logical, intent(in) :: verbose\n    \n    ! List of numbers of atoms in each molecule\n    integer, dimension(:), intent(in) :: n1\n    integer, dimension(:), intent(in) :: n2\n\n    ! Number of neighbors for each atom in each compound\n    integer, dimension(:,:), intent(in) :: nneigh1\n    integer, dimension(:,:,:,:,:), intent(in) :: nneigh2\n\n    ! Number of molecules\n    integer, intent(in) :: nm1\n    integer, intent(in) :: nm2\n   \n    ! Total number of force components \n    integer, intent(in) :: naq2\n\n    ! Number of kernels\n    integer, intent(in) :: nsigmas\n    \n    ! Angular Gaussian width\n    double precision, intent(in) :: t_width\n\n    ! Distance Gaussian width\n    double precision, intent(in) :: d_width\n\n    ! Fraction of cut_distance at which cut-off starts\n    double precision, intent(in) :: cut_start\n    double precision, intent(in) :: cut_distance\n    \n    ! Truncation order for Fourier terms\n    integer, intent(in) :: order\n\n    ! Periodic table distance matrix\n    double precision, dimension(:,:), intent(in) :: pd\n\n    ! Scaling for angular and distance terms\n    double precision, intent(in) :: distance_scale\n    double precision, intent(in) :: angular_scale\n\n    ! Switch alchemy on or off\n    logical, intent(in) :: alchemy\n\n    ! Decaying power laws for two- and three-body terms\n    double precision, intent(in) :: two_body_power\n    double precision, intent(in) :: three_body_power\n\n    ! Displacement for numerical differentiation\n    double precision, intent(in) :: dx\n\n    ! Kernel ID and corresponding parameters\n    integer, intent(in) :: kernel_idx\n    double precision, dimension(:,:), intent(in) :: parameters\n\n    ! Resulting kernel matrix\n    double precision, dimension(nsigmas,nm1+naq2,nm1+naq2), intent(out) :: kernels\n\n    ! Internal counters\n    integer :: i1, i2, j1, j2\n    integer :: na, nb\n    integer :: a, b\n\n    ! Temporary variables necessary for parallelization\n    double precision :: s12\n\n    ! Pre-computed terms in the full distance matrix\n    double precision, allocatable, dimension(:,:) :: self_scalar1\n    double precision, allocatable, dimension(:,:,:,:,:) :: self_scalar2\n\n    ! Pre-computed two-body weights\n    double precision, allocatable, dimension(:,:,:) :: ksi1\n    double precision, allocatable, dimension(:,:,:,:,:,:) :: ksi2\n\n    ! Pre-computed terms for the Fourier expansion of the three-body term\n    double precision, allocatable, dimension(:,:,:,:,:) :: sinp1\n    double precision, allocatable, dimension(:,:,:,:,:) :: cosp1\n\n    ! Pre-computed terms for the Fourier expansion of the three-body term\n    double precision, allocatable, dimension(:,:,:,:,:,:,:) :: sinp2\n    double precision, allocatable, dimension(:,:,:,:,:,:,:) :: cosp2\n\n    ! Indexes for numerical differentiation \n    integer :: xyz_pm1\n    integer :: xyz_pm2\n    integer :: idx1, idx2\n    integer :: xyz1, pm1\n    integer :: xyz2, pm2\n\n    ! Max index in the periodic table\n    integer :: pmax1\n    integer :: pmax2\n\n    ! Angular normalization constant\n    double precision :: ang_norm2\n   \n    ! Max number of neighbors \n    integer :: maxneigh1\n    integer :: maxneigh2\n\n    ! Angular normalization constant\n    ang_norm2 = get_angular_norm2(t_width)\n\n    kernels = 0.0d0\n\n    ! Max number of neighbors in the representations\n    maxneigh1 = maxval(nneigh1)\n    maxneigh2 = maxval(nneigh2)\n\n    ! pmax = max nuclear charge\n    pmax1 = get_pmax(x1, n1)\n    pmax2 = get_pmax_displaced(x2, n2)\n\n    ! Get two-body weight function\n    ksi1 = get_ksi(x1, n1, nneigh1, two_body_power, cut_start, cut_distance, verbose)\n    ksi2 = get_ksi_displaced(x2, n2, nneigh2, two_body_power, cut_start, cut_distance, verbose)\n    \n    ! Allocate three-body Fourier terms\n    allocate(cosp1(nm1, maxval(n1), pmax1, order, maxneigh1))\n    allocate(sinp1(nm1, maxval(n1), pmax1, order, maxneigh1))\n\n    ! Initialize and pre-calculate three-body Fourier terms\n    call init_cosp_sinp(x1, n1, nneigh1, three_body_power, order, cut_start,  cut_distance, &\n        & cosp1, sinp1, verbose)\n    \n    ! Allocate three-body Fourier terms\n    allocate(cosp2(nm2, 3*2, maxval(n2), maxval(n2), pmax2, order, maxneigh2))\n    allocate(sinp2(nm2, 3*2, maxval(n2), maxval(n2), pmax2, order, maxneigh2))\n    \n    ! Initialize and pre-calculate three-body Fourier terms\n    call init_cosp_sinp_displaced(x2, n2, nneigh2, three_body_power, order, cut_start, &\n        & cut_distance, cosp2, sinp2, verbose)\n   \n    ! Pre-calculate self-scalar terms \n    self_scalar1 = get_selfscalar(x1, nm1, n1, nneigh1, ksi1, sinp1, cosp1, t_width, d_width, &\n         & cut_distance, order, pd, ang_norm2,distance_scale, angular_scale, alchemy, verbose)\n\n    ! Pre-calculate self-scalar terms \n    self_scalar2 = get_selfscalar_displaced(x2, nm2, n2, nneigh2, ksi2, sinp2, cosp2, t_width, &\n    & d_width, cut_distance, order, pd, ang_norm2,distance_scale, angular_scale, alchemy, verbose)\n \n    !$OMP PARALLEL DO schedule(dynamic) PRIVATE(na,nb,s12)\n    do a = 1, nm1\n    na = n1(a)\n    do j1 = 1, na\n            \n        do b = 1, nm1\n        nb = n1(b)\n        do j2 = 1, nb\n\n            s12 = scalar(x1(a,j1,:,:), x1(b,j2,:,:), &\n                & nneigh1(a,j1), nneigh1(b,j2), &\n                & ksi1(a,j1,:), ksi1(b,j2,:), &\n                & sinp1(a,j1,:,:,:), sinp1(b,j2,:,:,:), &\n                & cosp1(a,j1,:,:,:), cosp1(b,j2,:,:,:), &\n                & t_width, d_width, cut_distance, order, &\n                & pd, ang_norm2,distance_scale, angular_scale, alchemy)\n\n            kernels(:, a, b) = kernels(:, a, b) &\n                & + kernel(self_scalar1(a,j1),  self_scalar1(b,j2), s12, &\n                & kernel_idx, parameters)\n\n        enddo\n        enddo\n    enddo\n    enddo\n    !$OMP END PARALLEL do\n    \n    !$OMP PARALLEL DO schedule(dynamic) PRIVATE(na,nb,xyz_pm2,s12),&\n    !$OMP& PRIVATE(idx1,idx2)\n    do a = 1, nm1\n    na = n1(a)\n    idx1 = a\n    do j1 = 1, na\n            \n        do b = 1, nm2\n        nb = n2(b)\n        do xyz2 = 1, 3\n        do pm2 = 1, 2\n        xyz_pm2 = 2*xyz2 + pm2 - 2\n        do i2 = 1, nb\n        idx2 = (sum(n2(:b)) - n2(b))* 3 + (i2 - 1) * 3  + xyz2 + nm1\n        do j2 = 1, nb\n\n            s12 = scalar(x1(a,j1,:,:), x2(b,xyz2,pm2,i2,j2,:,:), &\n                & nneigh1(a,j1), nneigh2(b,xyz2,pm2,i2,j2), &\n                & ksi1(a,j1,:), ksi2(b,xyz2,pm2,i2,j2,:), &\n                & sinp1(a,j1,:,:,:), sinp2(b,xyz_pm2,i2,j2,:,:,:), &\n                & cosp1(a,j1,:,:,:), cosp2(b,xyz_pm2,i2,j2,:,:,:), &\n                & t_width, d_width, cut_distance, order, &\n                & pd, ang_norm2,distance_scale, angular_scale, alchemy)\n\n            if (pm2 == 2) then\n\n                kernels(:, idx1, idx2) = kernels(:, idx1,idx2) &\n                        & + kernel(self_scalar1(a,j1),  self_scalar2(b,xyz2,pm2,i2,j2), s12, &\n                        & kernel_idx, parameters)\n\n                kernels(:,idx2,idx1) = kernels(:,idx1,idx2)\n\n            else\n                \n                kernels(:, idx1, idx2) = kernels(:, idx1,idx2) &\n                        & - kernel(self_scalar1(a,j1),  self_scalar2(b,xyz2,pm2,i2,j2), s12, &\n                        & kernel_idx, parameters)\n\n                kernels(:,idx2,idx1) = kernels(:,idx1,idx2)\n\n            end if\n\n        enddo\n        enddo\n        enddo\n        enddo\n        enddo\n    enddo\n    enddo\n    !$OMP END PARALLEL do\n\n    kernels(:,:nm1,nm1+1:) = kernels(:,:nm1,nm1+1:) / (2 * dx)\n    kernels(:,nm1+1:,:nm1) = kernels(:,nm1+1:,:nm1) / (2 * dx)\n    \n    !$OMP PARALLEL DO schedule(dynamic) PRIVATE(na,nb,xyz_pm1,xyz_pm2,s12),&\n    !$OMP& PRIVATE(idx1,idx2)\n    do a = 1, nm1\n    na = n1(a)\n    do xyz1 = 1, 3\n    do pm1 = 1, 2\n    xyz_pm1 = 2*xyz1 + pm1 - 2\n    do i1 = 1, na\n    idx1 = (sum(n1(:a)) - n1(a))* 3 + (i1 - 1) * 3  + xyz1 + nm1\n    do j1 = 1, na\n            \n        do b = a, nm1\n        nb = n1(b)\n        do xyz2 = 1, 3\n        do pm2 = 1, 2\n        xyz_pm2 = 2*xyz2 + pm2 - 2\n        do i2 = 1, nb\n        idx2 = (sum(n1(:b)) - n1(b))* 3 + (i2 - 1) * 3  + xyz2 + nm1\n        do j2 = 1, nb\n\n\n            s12 = scalar(x2(a,xyz1,pm1,i1,j1,:,:), x2(b,xyz2,pm2,i2,j2,:,:), &\n                & nneigh2(a,xyz1,pm1,i1,j1), nneigh2(b,xyz2,pm2,i2,j2), &\n                & ksi2(a,xyz1,pm1,i1,j1,:), ksi2(b,xyz2,pm2,i2,j2,:), &\n                & sinp2(a,xyz_pm1,i1,j1,:,:,:), sinp2(b,xyz_pm2,i2,j2,:,:,:), &\n                & cosp2(a,xyz_pm1,i1,j1,:,:,:), cosp2(b,xyz_pm2,i2,j2,:,:,:), &\n                & t_width, d_width, cut_distance, order, &\n                & pd, ang_norm2,distance_scale, angular_scale, alchemy)\n\n            if (pm1 == pm2) then\n\n                kernels(:, idx1, idx2) = kernels(:, idx1, idx2) &\n                    & + kernel(self_scalar2(a,xyz1,pm1,i1,j1), self_scalar2(b,xyz2,pm2,i2,j2), s12,&\n                    & kernel_idx, parameters)\n                \n                if (a /= b) then\n                    kernels(:, idx2, idx1) = kernels(:, idx2, idx1) &\n                        & + kernel(self_scalar2(a,xyz1,pm1,i1,j1), self_scalar2(b,xyz2,pm2,i2,j2), s12,&\n                        & kernel_idx, parameters)\n                endif\n                \n            else\n                kernels(:, idx1, idx2) = kernels(:, idx1, idx2) &\n                    & - kernel(self_scalar2(a,xyz1,pm1,i1,j1), self_scalar2(b,xyz2,pm2,i2,j2), s12,&\n                    & kernel_idx, parameters)\n                \n                if (a /= b) then\n                    kernels(:, idx2, idx1) = kernels(:, idx2, idx1) &\n                        & - kernel(self_scalar2(a,xyz1,pm1,i1,j1), self_scalar2(b,xyz2,pm2,i2,j2), s12,&\n                        & kernel_idx, parameters)\n                endif\n\n            end if\n\n\n        enddo\n        enddo\n        enddo\n        enddo\n        enddo\n    enddo\n    enddo\n    enddo\n    enddo\n    enddo\n    !$OMP END PARALLEL do\n\n    kernels(:,nm1+1:,nm1+1:) = kernels(:,nm1+1:,nm1+1:) / (4 * dx**2)\n    \nend subroutine fget_gaussian_process_kernels_fchl\n\n\nsubroutine fget_local_gradient_kernels_fchl(x1, x2, verbose, n1, n2, nneigh1, nneigh2, &\n       & nm1, nm2, naq2, nsigmas, &\n       & t_width, d_width, cut_start, cut_distance, order, pd, &\n       & distance_scale, angular_scale, alchemy, two_body_power, three_body_power, dx, &\n       & kernel_idx, parameters, kernels)\n\n    use ffchl_module, only: scalar, get_angular_norm2, &\n        & get_pmax, get_ksi, init_cosp_sinp, get_selfscalar, &\n        & get_pmax_displaced, get_ksi_displaced, init_cosp_sinp_displaced, get_selfscalar_displaced\n\n    use ffchl_kernels, only: kernel\n    \n    implicit none\n\n    ! fchl descriptors for the training set, format (nm1,maxatoms,5,maxneighbors)\n    double precision, dimension(:,:,:,:), intent(in) :: x1\n    \n    ! fchl descriptors for the training set, format (nm2,3,2,maxatoms,maxatoms,5,maxneighbors)\n    double precision, dimension(:,:,:,:,:,:,:), intent(in) :: x2\n\n    ! Whether to be verbose with output\n    logical, intent(in) :: verbose\n    \n    ! List of numbers of atoms in each molecule\n    integer, dimension(:), intent(in) :: n1\n    integer, dimension(:), intent(in) :: n2\n\n    ! Number of neighbors for each atom in each compound\n    integer, dimension(:,:), intent(in) :: nneigh1\n    integer, dimension(:,:,:,:,:), intent(in) :: nneigh2\n\n    ! Number of molecules\n    integer, intent(in) :: nm1\n    integer, intent(in) :: nm2\n   \n    ! Total number of force components \n    integer, intent(in) :: naq2\n\n    ! Number of kernels\n    integer, intent(in) :: nsigmas\n    \n    double precision, intent(in) :: t_width\n\n    ! Distance Gaussian width\n    double precision, intent(in) :: d_width\n\n    ! Fraction of cut_distance at which cut-off starts\n    double precision, intent(in) :: cut_start\n    double precision, intent(in) :: cut_distance\n    \n    ! Truncation order for Fourier terms\n    integer, intent(in) :: order\n\n    ! Periodic table distance matrix\n    double precision, dimension(:,:), intent(in) :: pd\n\n    ! Scaling for angular and distance terms\n    double precision, intent(in) :: distance_scale\n    double precision, intent(in) :: angular_scale\n\n    ! Switch alchemy on or off\n    logical, intent(in) :: alchemy\n\n    ! Decaying power laws for two- and three-body terms\n    double precision, intent(in) :: two_body_power\n    double precision, intent(in) :: three_body_power\n\n    ! Displacement for numerical differentiation\n    double precision, intent(in) :: dx\n\n    ! Kernel ID and corresponding parameters\n    integer, intent(in) :: kernel_idx\n    double precision, dimension(:,:), intent(in) :: parameters\n\n    ! Resulting alpha vector\n    double precision, dimension(nsigmas,nm1,naq2), intent(out) :: kernels\n\n    ! Internal counters\n    integer :: i2, j1, j2\n    integer :: na, nb\n    integer :: a, b\n    \n    ! Temporary variables necessary for parallelization\n    double precision :: s12\n\n    ! Pre-computed terms in the full distance matrix\n    double precision, allocatable, dimension(:,:) :: self_scalar1\n    double precision, allocatable, dimension(:,:,:,:,:) :: self_scalar2\n\n    ! Pre-computed two-body weights\n    double precision, allocatable, dimension(:,:,:) :: ksi1\n    double precision, allocatable, dimension(:,:,:,:,:,:) :: ksi2\n\n    ! Pre-computed terms for the Fourier expansion of the three-body term\n    double precision, allocatable, dimension(:,:,:,:,:) :: sinp1\n    double precision, allocatable, dimension(:,:,:,:,:) :: cosp1\n\n    ! Pre-computed terms for the Fourier expansion of the three-body term\n    double precision, allocatable, dimension(:,:,:,:,:,:,:) :: sinp2\n    double precision, allocatable, dimension(:,:,:,:,:,:,:) :: cosp2\n\n    ! Indexes for numerical differentiation \n    integer :: idx1, idx2\n    integer :: xyz_pm2\n    integer :: xyz2, pm2\n\n    ! Max index in the periodic table\n    integer :: pmax1\n    integer :: pmax2\n\n    ! Angular normalization constant\n    double precision :: ang_norm2\n   \n    ! Max number of neighbors \n    integer :: maxneigh1\n    integer :: maxneigh2\n\n    kernels = 0.0d0\n\n    ! Angular normalization constant\n    ang_norm2 = get_angular_norm2(t_width)\n\n    ! Max number of neighbors in the representations\n    maxneigh1 = maxval(nneigh1)\n    maxneigh2 = maxval(nneigh2)\n\n    ! pmax = max nuclear charge\n    pmax1 = get_pmax(x1, n1)\n    pmax2 = get_pmax_displaced(x2, n2)\n\n    ! Get two-body weight function\n    ksi1 = get_ksi(x1, n1, nneigh1, two_body_power, cut_start, cut_distance, verbose)\n    ksi2 = get_ksi_displaced(x2, n2, nneigh2, two_body_power, cut_start, cut_distance, verbose)\n    \n    ! Allocate three-body Fourier terms\n    allocate(cosp1(nm1, maxval(n1), pmax1, order, maxneigh1))\n    allocate(sinp1(nm1, maxval(n1), pmax1, order, maxneigh1))\n    \n    ! Initialize and pre-calculate three-body Fourier terms\n    call init_cosp_sinp(x1, n1, nneigh1, three_body_power, order, cut_start,  cut_distance, &\n        & cosp1, sinp1, verbose)\n    \n    ! Allocate three-body Fourier terms\n    allocate(cosp2(nm2, 3*2, maxval(n2), maxval(n2), pmax2, order, maxneigh2))\n    allocate(sinp2(nm2, 3*2, maxval(n2), maxval(n2), pmax2, order, maxneigh2))\n    \n    ! Initialize and pre-calculate three-body Fourier terms\n    call init_cosp_sinp_displaced(x2, n2, nneigh2, three_body_power, order, cut_start, &\n        & cut_distance, cosp2, sinp2, verbose)\n    \n    ! Pre-calculate self-scalar terms \n    self_scalar1 = get_selfscalar(x1, nm1, n1, nneigh1, ksi1, sinp1, cosp1, t_width, d_width, &\n         & cut_distance, order, pd, ang_norm2,distance_scale, angular_scale, alchemy, verbose)\n\n    ! Pre-calculate self-scalar terms \n    self_scalar2 = get_selfscalar_displaced(x2, nm2, n2, nneigh2, ksi2, sinp2, cosp2, t_width, &\n    & d_width, cut_distance, order, pd, ang_norm2,distance_scale, angular_scale, alchemy, verbose)\n\n    !$OMP PARALLEL DO schedule(dynamic) PRIVATE(na,nb,xyz_pm2,s12),&\n    !$OMP& PRIVATE(idx1,idx2)\n    do a = 1, nm1\n    na = n1(a)\n    idx1 = a\n    do j1 = 1, na\n            \n        do b = 1, nm2\n        nb = n2(b)\n        do xyz2 = 1, 3\n        do pm2 = 1, 2\n        xyz_pm2 = 2*xyz2 + pm2 - 2\n        do i2 = 1, nb\n        idx2 = (sum(n2(:b)) - n2(b))* 3 + (i2 - 1) * 3  + xyz2\n        do j2 = 1, nb\n\n\n            s12 = scalar(x1(a,j1,:,:), x2(b,xyz2,pm2,i2,j2,:,:), &\n                & nneigh1(a,j1), nneigh2(b,xyz2,pm2,i2,j2), &\n                & ksi1(a,j1,:), ksi2(b,xyz2,pm2,i2,j2,:), &\n                & sinp1(a,j1,:,:,:), sinp2(b,xyz_pm2,i2,j2,:,:,:), &\n                & cosp1(a,j1,:,:,:), cosp2(b,xyz_pm2,i2,j2,:,:,:), &\n                & t_width, d_width, cut_distance, order, &\n                & pd, ang_norm2,distance_scale, angular_scale, alchemy)\n            if (pm2 == 2) then\n\n                kernels(:,idx1,idx2) = kernels(:,idx1,idx2) & \n                    & + kernel(self_scalar1(a,j1), self_scalar2(b,xyz2,pm2,i2,j2), s12, &\n                    & kernel_idx, parameters)\n            else\n                kernels(:,idx1,idx2) = kernels(:,idx1,idx2) & \n                    & - kernel(self_scalar1(a,j1), self_scalar2(b,xyz2,pm2,i2,j2), s12, &\n                    & kernel_idx, parameters)\n            end if\n\n\n        enddo\n        enddo\n        enddo\n        enddo\n        enddo\n    enddo\n    enddo\n    !$OMP END PARALLEL do\n\n    kernels = kernels / (2 * dx)\n    \nend subroutine fget_local_gradient_kernels_fchl\n\n\nsubroutine fget_local_hessian_kernels_fchl(x1, x2, verbose, n1, n2, nneigh1, nneigh2, &\n       &  nm1, nm2, naq1, naq2, nsigmas, &\n       & t_width, d_width, cut_start, cut_distance, order, pd, &\n       & distance_scale, angular_scale, alchemy, two_body_power, three_body_power, dx, &\n       & kernel_idx, parameters, kernels)\n\n    use ffchl_module, only: scalar, get_angular_norm2, &\n        & get_pmax_displaced, get_ksi_displaced, init_cosp_sinp_displaced, get_selfscalar_displaced\n\n    use ffchl_kernels, only: kernel\n\n    implicit none\n\n    ! fchl descriptors for the training set, format (nm1,3,2,maxatoms,maxatoms,5,maxneighbors)\n    double precision, dimension(:,:,:,:,:,:,:), intent(in) :: x1\n    double precision, dimension(:,:,:,:,:,:,:), intent(in) :: x2\n\n    ! Whether to be verbose with output\n    logical, intent(in) :: verbose\n    \n    ! List of numbers of atoms in each molecule\n    integer, dimension(:), intent(in) :: n1\n    integer, dimension(:), intent(in) :: n2\n\n    ! Number of neighbors for each atom in each compound\n    integer, dimension(:,:,:,:,:), intent(in) :: nneigh1\n    integer, dimension(:,:,:,:,:), intent(in) :: nneigh2\n\n    ! Number of molecules\n    integer, intent(in) :: nm1\n    integer, intent(in) :: nm2\n    \n    ! Total number of force components \n    integer, intent(in) :: naq1\n    integer, intent(in) :: naq2\n    \n    ! Number of kernels\n    integer, intent(in) :: nsigmas\n    \n    double precision, intent(in) :: t_width\n\n    ! Distance Gaussian width\n    double precision, intent(in) :: d_width\n\n    ! Fraction of cut_distance at which cut-off starts\n    double precision, intent(in) :: cut_start\n    double precision, intent(in) :: cut_distance\n    \n    ! Truncation order for Fourier terms\n    integer, intent(in) :: order\n\n    ! Periodic table distance matrix\n    double precision, dimension(:,:), intent(in) :: pd\n\n    ! Scaling for angular and distance terms\n    double precision, intent(in) :: distance_scale\n    double precision, intent(in) :: angular_scale\n\n    ! Switch alchemy on or off\n    logical, intent(in) :: alchemy\n\n    ! Decaying power laws for two- and three-body terms\n    double precision, intent(in) :: two_body_power\n    double precision, intent(in) :: three_body_power\n\n    ! Displacement for numerical differentiation\n    double precision, intent(in) :: dx\n\n    ! Kernel ID and corresponding parameters\n    integer, intent(in) :: kernel_idx\n    double precision, dimension(:,:), intent(in) :: parameters\n\n    ! Resulting alpha vector\n    double precision, dimension(nsigmas,naq1,naq2), intent(out) :: kernels\n\n    ! Internal counters\n    integer :: i1, i2, j1, j2\n    integer :: na, nb\n    integer :: a, b\n\n    ! Temporary variables necessary for parallelization\n    double precision :: s12\n\n    ! Pre-computed terms in the full distance matrix\n    double precision, allocatable, dimension(:,:,:,:,:) :: self_scalar1\n    double precision, allocatable, dimension(:,:,:,:,:) :: self_scalar2\n\n    ! Pre-computed two-body weights\n    double precision, allocatable, dimension(:,:,:,:,:,:) :: ksi1\n    double precision, allocatable, dimension(:,:,:,:,:,:) :: ksi2\n\n    ! Pre-computed terms for the Fourier expansion of the three-body term\n    double precision, allocatable, dimension(:,:,:,:,:,:,:) :: sinp1\n    double precision, allocatable, dimension(:,:,:,:,:,:,:) :: cosp1\n    \n    ! Pre-computed terms for the Fourier expansion of the three-body term\n    double precision, allocatable, dimension(:,:,:,:,:,:,:) :: sinp2\n    double precision, allocatable, dimension(:,:,:,:,:,:,:) :: cosp2\n\n    ! Indexes for numerical differentiation \n    integer :: xyz_pm1\n    integer :: xyz_pm2\n    integer :: idx1, idx2\n    integer :: xyz1, pm1\n    integer :: xyz2, pm2\n    \n    ! Max index in the periodic table\n    integer :: pmax1\n    integer :: pmax2\n\n    ! Angular normalization constant\n    double precision :: ang_norm2\n   \n    ! Max number of neighbors \n    integer :: maxneigh1\n    integer :: maxneigh2\n\n    ! Angular normalization constant\n    ang_norm2 = get_angular_norm2(t_width)\n\n    kernels = 0.0d0\n\n    ! Max number of neighbors in the representations\n    maxneigh1 = maxval(nneigh1)\n    maxneigh2 = maxval(nneigh2)\n\n    ! pmax = max nuclear charge\n    pmax1 = get_pmax_displaced(x1, n1)\n    pmax2 = get_pmax_displaced(x2, n2)\n\n    ! Get two-body weight function\n    ksi1 = get_ksi_displaced(x1, n1, nneigh1, two_body_power, cut_start, cut_distance, verbose)\n    ksi2 = get_ksi_displaced(x2, n2, nneigh2, two_body_power, cut_start, cut_distance, verbose)\n    \n    ! Allocate three-body Fourier terms\n    allocate(cosp1(nm1, 3*2, maxval(n1), maxval(n1), pmax1, order, maxval(nneigh1)))\n    allocate(sinp1(nm1, 3*2, maxval(n1), maxval(n1), pmax1, order, maxval(nneigh1)))\n    \n    ! Initialize and pre-calculate three-body Fourier terms\n    call init_cosp_sinp_displaced(x1, n1, nneigh1, three_body_power, order, cut_start,  cut_distance, &\n        & cosp1, sinp1, verbose)\n    \n    ! Initialize and pre-calculate three-body Fourier terms\n    allocate(cosp2(nm2, 3*2, maxval(n2), maxval(n2), pmax2, order, maxneigh2))\n    allocate(sinp2(nm2, 3*2, maxval(n2), maxval(n2), pmax2, order, maxneigh2))\n    \n    ! Initialize and pre-calculate three-body Fourier terms\n    call init_cosp_sinp_displaced(x2, n2, nneigh2, three_body_power, order, cut_start, &\n        & cut_distance, cosp2, sinp2, verbose)\n    \n    ! Pre-calculate self-scalar terms \n    self_scalar1 = get_selfscalar_displaced(x1, nm1, n1, nneigh1, ksi1, sinp1, cosp1, t_width, &\n    & d_width, cut_distance, order, pd, ang_norm2,distance_scale, angular_scale, alchemy, verbose)\n\n    ! Pre-calculate self-scalar terms \n    self_scalar2 = get_selfscalar_displaced(x2, nm2, n2, nneigh2, ksi2, sinp2, cosp2, t_width, &\n    & d_width, cut_distance, order, pd, ang_norm2,distance_scale, angular_scale, alchemy, verbose)\n\n    !$OMP PARALLEL DO schedule(dynamic) PRIVATE(na,nb,xyz_pm1,xyz_pm2,s12),&\n    !$OMP& PRIVATE(idx1,idx2)\n    do a = 1, nm1\n    na = n1(a)\n    do xyz1 = 1, 3\n    do pm1 = 1, 2\n    xyz_pm1 = 2*xyz1 + pm1 - 2\n    do i1 = 1, na\n    idx1 = (sum(n1(:a)) - n1(a))* 3 + (i1 - 1) * 3  + xyz1\n    do j1 = 1, na\n            \n        do b = 1, nm2\n        nb = n2(b)\n        do xyz2 = 1, 3\n        do pm2 = 1, 2\n        xyz_pm2 = 2*xyz2 + pm2 - 2\n        do i2 = 1, nb\n        idx2 = (sum(n2(:b)) - n2(b))* 3 + (i2 - 1) * 3  + xyz2\n        do j2 = 1, nb\n\n\n            s12 = scalar(x1(a,xyz1,pm1,i1,j1,:,:), x2(b,xyz2,pm2,i2,j2,:,:), &\n                & nneigh1(a,xyz1,pm1,i1,j1), nneigh2(b,xyz2,pm2,i2,j2), &\n                & ksi1(a,xyz1,pm1,i1,j1,:), ksi2(b,xyz2,pm2,i2,j2,:), &\n                & sinp1(a,xyz_pm1,i1,j1,:,:,:), sinp2(b,xyz_pm2,i2,j2,:,:,:), &\n                & cosp1(a,xyz_pm1,i1,j1,:,:,:), cosp2(b,xyz_pm2,i2,j2,:,:,:), &\n                & t_width, d_width, cut_distance, order, &\n                & pd, ang_norm2,distance_scale, angular_scale, alchemy)\n\n            if (pm1 == pm2) then\n\n                kernels(:, idx1, idx2) = kernels(:, idx1, idx2) &\n                    & + kernel(self_scalar1(a,xyz1,pm1,i1,j1), self_scalar2(b,xyz2,pm2,i2,j2), s12,&\n                    & kernel_idx, parameters)\n                \n            else\n                kernels(:, idx1, idx2) = kernels(:, idx1, idx2) &\n                    & - kernel(self_scalar1(a,xyz1,pm1,i1,j1), self_scalar2(b,xyz2,pm2,i2,j2), s12,&\n                    & kernel_idx, parameters)\n\n            end if\n\n\n        enddo\n        enddo\n        enddo\n        enddo\n        enddo\n    enddo\n    enddo\n    enddo\n    enddo\n    enddo\n    !$OMP END PARALLEL do\n\n    kernels = kernels / (4 * dx**2)\n    \nend subroutine fget_local_hessian_kernels_fchl\n\n\nsubroutine fget_local_symmetric_hessian_kernels_fchl(x1, verbose, n1, nneigh1, &\n       & nm1, naq1, nsigmas, &\n       & t_width, d_width, cut_start, cut_distance, order, pd, &\n       & distance_scale, angular_scale, alchemy, two_body_power, three_body_power, dx, &\n       & kernel_idx, parameters, kernels)\n\n    use ffchl_module, only: scalar, get_angular_norm2, &\n        & get_pmax_displaced, get_ksi_displaced, init_cosp_sinp_displaced, get_selfscalar_displaced\n\n    use ffchl_kernels, only: kernel\n\n    implicit none\n\n    ! fchl descriptors for the training set, format (nm1,3,2,maxatoms,maxatoms,5,maxneighbors)\n    double precision, dimension(:,:,:,:,:,:,:), intent(in) :: x1\n\n    ! Whether to be verbose with output\n    logical, intent(in) :: verbose\n    \n    ! List of numbers of atoms in each molecule\n    integer, dimension(:), intent(in) :: n1\n\n    ! Number of neighbors for each atom in each compound\n    integer, dimension(:,:,:,:,:), intent(in) :: nneigh1\n\n    ! Number of molecules\n    integer, intent(in) :: nm1\n    \n    ! Total number of force components \n    integer, intent(in) :: naq1\n\n    ! Number of kernels\n    integer, intent(in) :: nsigmas\n    \n    ! Angular Gaussian width\n    double precision, intent(in) :: t_width\n\n    ! Distance Gaussian width\n    double precision, intent(in) :: d_width\n\n    ! Fraction of cut_distance at which cut-off starts\n    double precision, intent(in) :: cut_start\n    double precision, intent(in) :: cut_distance\n    \n    ! Truncation order for Fourier terms\n    integer, intent(in) :: order\n\n    ! Periodic table distance matrix\n    double precision, dimension(:,:), intent(in) :: pd\n\n    ! Scaling for angular and distance terms\n    double precision, intent(in) :: distance_scale\n    double precision, intent(in) :: angular_scale\n\n    ! Switch alchemy on or off\n    logical, intent(in) :: alchemy\n\n    ! Decaying power laws for two- and three-body terms\n    double precision, intent(in) :: two_body_power\n    double precision, intent(in) :: three_body_power\n\n    ! Displacement for numerical differentiation\n    double precision, intent(in) :: dx\n\n    ! Kernel ID and corresponding parameters\n    integer, intent(in) :: kernel_idx\n    double precision, dimension(:,:), intent(in) :: parameters\n\n    ! Resulting alpha vector\n    double precision, dimension(nsigmas,naq1,naq1), intent(out) :: kernels\n\n    ! Internal counters\n    integer :: i1, i2, j1, j2\n    integer :: na, nb\n    integer :: a, b\n\n    ! Temporary variables necessary for parallelization\n    double precision :: s12 \n\n    ! Pre-computed terms in the full distance matrix\n    double precision, allocatable, dimension(:,:,:,:,:) :: self_scalar1\n\n    ! Pre-computed two-body weights\n    double precision, allocatable, dimension(:,:,:,:,:,:) :: ksi1\n\n    ! Pre-computed terms for the Fourier expansion of the three-body term\n    double precision, allocatable, dimension(:,:,:,:,:,:,:) :: sinp1\n    double precision, allocatable, dimension(:,:,:,:,:,:,:) :: cosp1\n\n    ! Indexes for numerical differentiation \n    integer :: xyz_pm1\n    integer :: xyz_pm2\n    integer :: xyz1, pm1\n    integer :: xyz2, pm2\n    integer :: idx1, idx2\n\n    ! Max index in the periodic table\n    integer :: pmax1\n\n    ! Angular normalization constant\n    double precision :: ang_norm2\n   \n    ! Max number of neighbors \n    integer :: maxneigh1\n\n    ! Angular normalization constant\n    ang_norm2 = get_angular_norm2(t_width)\n\n    kernels = 0.0d0\n\n    ! Max number of neighbors \n    maxneigh1 = maxval(nneigh1)\n\n    ! pmax = max nuclear charge\n    pmax1 = get_pmax_displaced(x1, n1)\n\n    ! Get two-body weight function\n    ksi1 = get_ksi_displaced(x1, n1, nneigh1, two_body_power, cut_start, cut_distance, verbose)\n\n    ! Allocate three-body Fourier terms\n    allocate(cosp1(nm1, 3*2, maxval(n1), maxval(n1), pmax1, order, maxval(nneigh1)))\n    allocate(sinp1(nm1, 3*2, maxval(n1), maxval(n1), pmax1, order, maxval(nneigh1)))\n    \n    ! Initialize and pre-calculate three-body Fourier terms\n    call init_cosp_sinp_displaced(x1, n1, nneigh1, three_body_power, order, cut_start,  cut_distance, &\n        & cosp1, sinp1, verbose)\n    \n    ! Pre-calculate self-scalar terms \n    self_scalar1 = get_selfscalar_displaced(x1, nm1, n1, nneigh1, ksi1, sinp1, cosp1, t_width,&\n    & d_width, cut_distance, order, pd, ang_norm2,distance_scale, angular_scale, alchemy, verbose)\n\n    !$OMP PARALLEL DO schedule(dynamic) PRIVATE(na,nb,xyz_pm1,xyz_pm2,s12),&\n    !$OMP& PRIVATE(idx1,idx2)\n    do a = 1, nm1\n    na = n1(a)\n    do xyz1 = 1, 3\n    do pm1 = 1, 2\n    xyz_pm1 = 2*xyz1 + pm1 - 2\n    do i1 = 1, na\n    idx1 = (sum(n1(:a)) - n1(a))* 3 + (i1 - 1) * 3  + xyz1\n    do j1 = 1, na\n            \n        do b = a, nm1\n        nb = n1(b)\n        do xyz2 = 1, 3\n        do pm2 = 1, 2\n        xyz_pm2 = 2*xyz2 + pm2 - 2\n        do i2 = 1, nb\n        idx2 = (sum(n1(:b)) - n1(b))* 3 + (i2 - 1) * 3  + xyz2\n        do j2 = 1, nb\n\n\n            s12 = scalar(x1(a,xyz1,pm1,i1,j1,:,:), x1(b,xyz2,pm2,i2,j2,:,:), &\n                & nneigh1(a,xyz1,pm1,i1,j1), nneigh1(b,xyz2,pm2,i2,j2), &\n                & ksi1(a,xyz1,pm1,i1,j1,:), ksi1(b,xyz2,pm2,i2,j2,:), &\n                & sinp1(a,xyz_pm1,i1,j1,:,:,:), sinp1(b,xyz_pm2,i2,j2,:,:,:), &\n                & cosp1(a,xyz_pm1,i1,j1,:,:,:), cosp1(b,xyz_pm2,i2,j2,:,:,:), &\n                & t_width, d_width, cut_distance, order, &\n                & pd, ang_norm2,distance_scale, angular_scale, alchemy)\n\n            if (pm1 == pm2) then\n\n                kernels(:, idx1, idx2) = kernels(:, idx1, idx2) &\n                    & + kernel(self_scalar1(a,xyz1,pm1,i1,j1), self_scalar1(b,xyz2,pm2,i2,j2), s12,&\n                    & kernel_idx, parameters)\n                    if (a /= b) then\n                        kernels(:,idx2,idx1) = kernels(:,idx2,idx1) & \n                            & + kernel(self_scalar1(a,xyz1,pm1,i1,j1), self_scalar1(b,xyz2,pm2,i2,j2), s12,&\n                            & kernel_idx, parameters)\n                    endif\n                \n            else\n                kernels(:, idx1, idx2) = kernels(:, idx1, idx2) &\n                    & - kernel(self_scalar1(a,xyz1,pm1,i1,j1), self_scalar1(b,xyz2,pm2,i2,j2), s12,&\n                    & kernel_idx, parameters)\n\n                    if (a /= b) then\n                        kernels(:,idx2,idx1) = kernels(:,idx2,idx1) & \n                            & - kernel(self_scalar1(a,xyz1,pm1,i1,j1), self_scalar1(b,xyz2,pm2,i2,j2), s12,&\n                            & kernel_idx, parameters)\n                    endif\n\n            end if\n\n        enddo\n        enddo\n        enddo\n        enddo\n        enddo\n    enddo\n    enddo\n    enddo\n    enddo\n    enddo\n    !$OMP END PARALLEL do\n\n    kernels = kernels / (4 * dx**2)\n    \nend subroutine fget_local_symmetric_hessian_kernels_fchl\n\n\nsubroutine fget_force_alphas_fchl(x1, x2, verbose, forces, energies, n1, n2, &\n        & nneigh1, nneigh2,  nm1, nm2, na1, nsigmas, &\n        & t_width, d_width, cut_start, cut_distance, order, pd, &\n        & distance_scale, angular_scale, alchemy, two_body_power, three_body_power, dx, &\n        & kernel_idx, parameters, llambda, alphas)\n\n    use ffchl_module, only: scalar, get_angular_norm2, &\n        & get_pmax, get_ksi, init_cosp_sinp, get_selfscalar, &\n        & get_pmax_displaced, get_ksi_displaced, init_cosp_sinp_displaced, get_selfscalar_displaced\n\n    use ffchl_kernels, only: kernel\n\n    implicit none\n\n    ! fchl descriptors for the training set, format (nm1,3,2,maxatoms,maxatoms,5,maxneighbors)\n    double precision, dimension(:,:,:,:), intent(in) :: x1\n    double precision, dimension(:,:,:,:,:,:,:), intent(in) :: x2\n\n    ! Whether to be verbose with output\n    logical, intent(in) :: verbose\n    \n    double precision, dimension(:,:), intent(in) :: forces\n    double precision, dimension(:), intent(in) :: energies\n\n    ! List of numbers of atoms in each molecule\n    integer, dimension(:), intent(in) :: n1\n    integer, dimension(:), intent(in) :: n2\n\n    ! Number of neighbors for each atom in each compound\n    integer, dimension(:,:), intent(in) :: nneigh1\n    integer, dimension(:,:,:,:,:), intent(in) :: nneigh2\n\n    ! Number of molecules\n    integer, intent(in) :: nm1\n    integer, intent(in) :: nm2\n\n    ! Number of atoms (and force components in each direction)    \n    integer, intent(in) :: na1\n    \n    ! Number of kernels\n    integer, intent(in) :: nsigmas\n    \n    ! Angular Gaussian width\n    double precision, intent(in) :: t_width\n\n    ! Distance Gaussian width\n    double precision, intent(in) :: d_width\n\n    ! Fraction of cut_distance at which cut-off starts\n    double precision, intent(in) :: cut_start\n    double precision, intent(in) :: cut_distance\n    \n    ! Truncation order for Fourier terms\n    integer, intent(in) :: order\n\n    ! Periodic table distance matrix\n    double precision, dimension(:,:), intent(in) :: pd\n\n    ! Scaling for angular and distance terms\n    double precision, intent(in) :: distance_scale\n    double precision, intent(in) :: angular_scale\n\n    ! Switch alchemy on or off\n    logical, intent(in) :: alchemy\n\n    ! Decaying power laws for two- and three-body terms\n    double precision, intent(in) :: two_body_power\n    double precision, intent(in) :: three_body_power\n\n    ! Displacement for numerical differentiation\n    double precision, intent(in) :: dx\n\n    ! Kernel ID and corresponding parameters\n    integer, intent(in) :: kernel_idx\n    double precision, dimension(:,:), intent(in) :: parameters\n\n    ! Regularization Lambda\n    double precision, intent(in) :: llambda\n    \n    double precision, dimension(nsigmas,na1), intent(out) :: alphas\n\n    ! Internal counters\n    integer :: i, j, k, i2, j1, j2\n    integer :: na, nb, ni, nj\n    integer :: a, b\n\n    ! Temporary variables necessary for parallelization\n    double precision :: s12\n\n    ! Pre-computed terms in the full distance matrix\n    double precision, allocatable, dimension(:,:) :: self_scalar1\n    double precision, allocatable, dimension(:,:,:,:,:) :: self_scalar2\n\n    ! Pre-computed terms\n    double precision, allocatable, dimension(:,:,:) :: ksi1\n    double precision, allocatable, dimension(:,:,:,:,:,:) :: ksi2\n\n    double precision, allocatable, dimension(:,:,:,:,:) :: sinp1\n    double precision, allocatable, dimension(:,:,:,:,:) :: cosp1\n\n    double precision, allocatable, dimension(:,:,:,:,:,:,:) :: sinp2\n    double precision, allocatable, dimension(:,:,:,:,:,:,:) :: cosp2\n\n    ! Indexes for numerical differentiation \n    integer :: xyz_pm2\n    integer :: xyz2, pm2\n    integer :: idx1\n    integer :: idx2\n    integer :: idx1_start\n    integer :: idx2_start\n\n    ! 1/(2*dx) \n    double precision :: inv_2dx\n\n    ! Max index in the periodic table\n    integer :: pmax1\n    integer :: pmax2\n\n    ! Angular normalization constant\n    double precision :: ang_norm2\n   \n    ! Max number of neighbors \n    integer :: maxneigh1\n    integer :: maxneigh2\n\n    ! Info variable for BLAS/LAPACK calls\n    integer :: info\n\n    ! Feature vector multiplied by the kernel derivatives\n    double precision, allocatable, dimension(:,:) :: y\n   \n    ! Numerical derivatives of kernel \n    double precision, allocatable, dimension(:,:,:)  :: kernel_delta\n\n    ! Scratch space for products of the kernel derivatives\n    double precision, allocatable, dimension(:,:,:)  :: kernel_scratch\n   \n    ! Kernel between molecules and atom \n    double precision, allocatable, dimension(:,:,:) :: kernel_ma\n\n    inv_2dx = 1.0d0 / (2.0d0 * dx)\n\n    ! Angular normalization constant\n    ang_norm2 = get_angular_norm2(t_width)\n\n    ! Max number of neighbors in the representations\n    maxneigh1 = maxval(nneigh1)\n    maxneigh2 = maxval(nneigh2)\n\n    ! pmax = max nuclear charge\n    pmax1 = get_pmax(x1, n1)\n    pmax2 = get_pmax_displaced(x2, n2)\n\n    ! Get two-body weight function\n    ksi1 = get_ksi(x1, n1, nneigh1, two_body_power, cut_start, cut_distance, verbose)\n    ksi2 = get_ksi_displaced(x2, n2, nneigh2, two_body_power, cut_start, cut_distance, verbose)\n    \n    ! Allocate three-body Fourier terms\n    allocate(cosp1(nm1, maxval(n1), pmax1, order, maxneigh1))\n    allocate(sinp1(nm1, maxval(n1), pmax1, order, maxneigh1))\n    \n    ! Initialize and pre-calculate three-body Fourier terms\n    call init_cosp_sinp(x1, n1, nneigh1, three_body_power, order, cut_start,  cut_distance, &\n        & cosp1, sinp1, verbose)\n    \n    ! Allocate three-body Fourier terms\n    allocate(cosp2(nm2, 3*2, maxval(n2), maxval(n2), pmax2, order, maxneigh2))\n    allocate(sinp2(nm2, 3*2, maxval(n2), maxval(n2), pmax2, order, maxneigh2))\n    \n    ! Initialize and pre-calculate three-body Fourier terms\n    call init_cosp_sinp_displaced(x2, n2, nneigh2, three_body_power, order, cut_start, &\n        & cut_distance, cosp2, sinp2, verbose)\n    \n    ! Pre-calculate self-scalar terms \n    self_scalar1 = get_selfscalar(x1, nm1, n1, nneigh1, ksi1, sinp1, cosp1, t_width, d_width, &\n         & cut_distance, order, pd, ang_norm2,distance_scale, angular_scale, alchemy, verbose)\n\n    ! Pre-calculate self-scalar terms \n    self_scalar2 = get_selfscalar_displaced(x2, nm2, n2, nneigh2, ksi2, sinp2, cosp2, t_width, &\n    & d_width, cut_distance, order, pd, ang_norm2,distance_scale, angular_scale, alchemy, verbose)\n\n\n    allocate(kernel_delta(na1,na1,nsigmas))\n    allocate(y(na1,nsigmas))\n    y = 0.0d0\n\n    allocate(kernel_scratch(na1,na1,nsigmas))\n    kernel_scratch = 0.0d0\n\n    ! Calculate kernel derivatives and add to kernel matrix\n    do xyz2 = 1, 3\n        \n        kernel_delta = 0.0d0\n\n        !$OMP PARALLEL DO schedule(dynamic) PRIVATE(na,nb,xyz_pm2,s12), &\n        !$OMP& PRIVATE(idx1,idx2,idx1_start,idx2_start)\n        do a = 1, nm1\n        na = n1(a)\n        idx1_start = sum(n1(:a)) - na\n        do j1 = 1, na\n        idx1 = idx1_start + j1\n                \n            do b = 1, nm2\n            nb = n2(b)\n            idx2_start = (sum(n2(:b)) - nb)\n\n            do pm2 = 1, 2\n            xyz_pm2 = 2*xyz2 + pm2 - 2\n            do i2 = 1, nb\n            idx2 = idx2_start + i2\n            do j2 = 1, nb\n\n\n                s12 = scalar(x1(a,j1,:,:), x2(b,xyz2,pm2,i2,j2,:,:), &\n                    & nneigh1(a,j1), nneigh2(b,xyz2,pm2,i2,j2), &\n                    & ksi1(a,j1,:), ksi2(b,xyz2,pm2,i2,j2,:), &\n                    & sinp1(a,j1,:,:,:), sinp2(b,xyz_pm2,i2,j2,:,:,:), &\n                    & cosp1(a,j1,:,:,:), cosp2(b,xyz_pm2,i2,j2,:,:,:), &\n                    & t_width, d_width, cut_distance, order, &\n                    & pd, ang_norm2,distance_scale, angular_scale, alchemy)\n\n                if (pm2 == 2) then\n\n                    kernel_delta(idx1,idx2,:) = kernel_delta(idx1,idx2,:) & \n                        & + kernel(self_scalar1(a,j1), self_scalar2(b,xyz2,pm2,i2,j2), s12,&\n                         kernel_idx, parameters) * inv_2dx\n                else\n                    kernel_delta(idx1,idx2,:) = kernel_delta(idx1,idx2,:) & \n                        & - kernel(self_scalar1(a,j1), self_scalar2(b,xyz2,pm2,i2,j2), s12,&\n                         kernel_idx, parameters) * inv_2dx\n\n                end if\n\n\n            enddo\n            enddo\n            enddo\n            enddo\n            enddo\n        enddo\n        !$OMP END PARALLEL do\n        \n        do k = 1, nsigmas\n            \n            call dsyrk(\"U\", \"N\", na1, na1, 1.0d0, kernel_delta(1,1,k), na1, &\n               & 1.0d0, kernel_scratch(1,1,k), na1)\n\n            ! kernel_scratch(:,:,k) = kernel_scratch(:,:,k) &\n            !    & + matmul(kernel_delta(:,:,k),transpose(kernel_delta(:,:,k)))! * inv_2dx*inv_2dx\n\n            call dgemv(\"N\", na1, na1, 1.0d0, kernel_delta(:,:,k), na1, &\n                & forces(:,xyz2), 1, 1.0d0, y(:,k), 1)\n            \n            ! y(:,k) = y(:,k) + matmul(kernel_delta(:,:,k), forces(:,xyz2))!* inv_2dx\n\n        enddo\n\n    enddo\n\n    deallocate(kernel_delta)\n    deallocate(self_scalar2)\n    deallocate(ksi2)\n    deallocate(cosp2)\n    deallocate(sinp2)\n\n    allocate(kernel_MA(nm1,na1,nsigmas))\n    kernel_MA = 0.0d0\n \n    !$OMP PARALLEL DO schedule(dynamic) PRIVATE(ni,nj,idx1,s12,idx1_start)\n    do a = 1, nm1\n        ni = n1(a)\n        idx1_start = sum(n1(:a)) - ni\n        do i = 1, ni\n        \n            idx1 = idx1_start + i\n            \n            do b = 1, nm1\n                nj = n1(b)\n                do j = 1, nj\n \n                    s12 = scalar(x1(a,i,:,:), x1(b,j,:,:), &\n                        & nneigh1(a,i), nneigh1(b,j), ksi1(a,i,:), ksi1(b,j,:), &\n                        & sinp1(a,i,:,:,:), sinp1(b,j,:,:,:), &\n                        & cosp1(a,i,:,:,:), cosp1(b,j,:,:,:), &\n                        & t_width, d_width, cut_distance, order, &\n                        & pd, ang_norm2, distance_scale, angular_scale, alchemy)\n \n                    kernel_MA(b,idx1,:) = kernel_MA(b,idx1,:) & \n                        & + kernel(self_scalar1(a,i), self_scalar1(b,j), s12,&\n                         kernel_idx, parameters)\n \n                enddo\n            enddo\n \n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n    \n    deallocate(self_scalar1)\n    deallocate(ksi1)\n    deallocate(cosp1)\n    deallocate(sinp1)\n \n    do k = 1, nsigmas\n        \n        ! kernel_scratch(:,:,k) = kernel_scratch(:,:,k) &\n        !    & + matmul(transpose(kernel_MA(:,:,k)),kernel_MA(:,:,k))\n \n        ! y(:,k) = y(:,k) + matmul(transpose(kernel_MA(:,:,k)), energies(:))\n\n        call dsyrk(\"U\", \"T\", na1, nm1, 1.0d0, kernel_MA(:,:,k), nm1, &\n            & 1.0d0, kernel_scratch(:,:,k), na1)\n\n        call dgemv(\"T\", nm1, na1, 1.0d0, kernel_ma(:,:,k), nm1, &\n                      & energies(:), 1, 1.0d0, y(:,k), 1)\n \n    enddo\n\n    deallocate(kernel_ma)\n\n    ! Add regularization\n    do k = 1, nsigmas\n        do i = 1, na1\n            kernel_scratch(i,i,k) = kernel_scratch(i,i,k) + llambda\n        enddo\n    enddo\n\n    alphas = 0.0d0\n\n    ! Solve alphas\n    do k = 1, nsigmas\n\n        call dpotrf(\"U\", na1, kernel_scratch(:,:,k), na1, info)\n        if (info > 0) then\n            write (*,*) \"QML WARNING: Error in LAPACK Cholesky decomposition DPOTRF().\"\n            write (*,*) \"QML WARNING: The\", info, \"-th leading order is not positive definite.\"\n        else if (info < 0) then\n            write (*,*) \"QML WARNING: Error in LAPACK Cholesky decomposition DPOTRF().\"\n            write (*,*) \"QML WARNING: The\", -info, \"-th argument had an illegal value.\"\n        endif\n\n        call dpotrs(\"U\", na1, 1, kernel_scratch(:,:,k), na1, y(:,k), na1, info)\n        if (info < 0) then\n            write (*,*) \"QML WARNING: Error in LAPACK Cholesky solver DPOTRS().\"\n            write (*,*) \"QML WARNING: The\", -info, \"-th argument had an illegal value.\"\n        endif\n\n        alphas(k,:) = y(:,k)\n    enddo\n\n    deallocate(y)\n    deallocate(kernel_scratch)\n\nend subroutine fget_force_alphas_fchl\n\n\nsubroutine fget_atomic_local_gradient_kernels_fchl(x1, x2, verbose, n1, n2, nneigh1, nneigh2, &\n       & nm1, nm2, na1, naq2, nsigmas, &\n       & t_width, d_width, cut_start, cut_distance, order, pd, &\n       & distance_scale, angular_scale, alchemy, two_body_power, three_body_power, dx, &\n       & kernel_idx, parameters, kernels)\n\n    use ffchl_module, only: scalar, get_angular_norm2, &\n        & get_pmax, get_ksi, init_cosp_sinp, get_selfscalar, &\n        & get_pmax_displaced, get_ksi_displaced, init_cosp_sinp_displaced, get_selfscalar_displaced\n\n    use ffchl_kernels, only: kernel\n    \n    implicit none\n\n    ! fchl descriptors for the training set, format (nm1,3,2,maxatoms,maxatoms,5,maxneighbors)\n    double precision, dimension(:,:,:,:), intent(in) :: x1\n    double precision, dimension(:,:,:,:,:,:,:), intent(in) :: x2\n\n    ! Whether to be verbose with output\n    logical, intent(in) :: verbose\n\n    ! Number of neighbors for each atom in each compound\n    integer, dimension(:,:), intent(in) :: nneigh1\n    integer, dimension(:,:,:,:,:), intent(in) :: nneigh2\n\n    ! Number of molecules\n    integer, intent(in) :: nm1\n    integer, intent(in) :: nm2\n    \n    integer, intent(in) :: na1\n    integer, intent(in) :: naq2\n    \n    ! List of numbers of atoms in each molecule\n    integer, dimension(:), intent(in) :: n1\n    integer, dimension(:), intent(in) :: n2\n\n    ! Number of kernels\n    integer, intent(in) :: nsigmas\n    \n    ! Angular Gaussian width\n    double precision, intent(in) :: t_width\n\n    ! Distance Gaussian width\n    double precision, intent(in) :: d_width\n\n    ! Fraction of cut_distance at which cut-off starts\n    double precision, intent(in) :: cut_start\n    double precision, intent(in) :: cut_distance\n    \n    ! Truncation order for Fourier terms\n    integer, intent(in) :: order\n\n    ! Periodic table distance matrix\n    double precision, dimension(:,:), intent(in) :: pd\n\n    ! Scaling for angular and distance terms\n    double precision, intent(in) :: distance_scale\n    double precision, intent(in) :: angular_scale\n\n    ! Switch alchemy on or off\n    logical, intent(in) :: alchemy\n\n    ! Decaying power laws for two- and three-body terms\n    double precision, intent(in) :: two_body_power\n    double precision, intent(in) :: three_body_power\n\n    ! Displacement for numerical differentiation\n    double precision, intent(in) :: dx\n\n    ! Kernel ID and corresponding parameters\n    integer, intent(in) :: kernel_idx\n    double precision, dimension(:,:), intent(in) :: parameters\n\n    ! Resulting alpha vector\n    double precision, dimension(nsigmas,na1,naq2), intent(out) :: kernels\n\n    ! Internal counters\n    integer :: i2, j1, j2\n    integer :: na, nb\n    integer :: a, b\n\n    ! Temporary variables necessary for parallelization\n    double precision :: s12 \n\n    ! Pre-computed terms in the full distance matrix\n    double precision, allocatable, dimension(:,:) :: self_scalar1\n    double precision, allocatable, dimension(:,:,:,:,:) :: self_scalar2\n\n    ! Pre-computed two-body weights\n    double precision, allocatable, dimension(:,:,:) :: ksi1\n    double precision, allocatable, dimension(:,:,:,:,:,:) :: ksi2\n\n    ! Pre-computed terms for the Fourier expansion of the three-body term\n    double precision, allocatable, dimension(:,:,:,:,:) :: sinp1\n    double precision, allocatable, dimension(:,:,:,:,:) :: cosp1\n\n    ! Pre-computed terms for the Fourier expansion of the three-body term\n    double precision, allocatable, dimension(:,:,:,:,:,:,:) :: sinp2\n    double precision, allocatable, dimension(:,:,:,:,:,:,:) :: cosp2\n\n    ! Indexes for numerical differentiation \n    integer :: xyz_pm2\n    integer :: xyz2, pm2\n    integer :: idx1, idx2\n    integer :: idx1_start,idx1_end\n    integer :: idx2_start,idx2_end\n\n    ! Max index in the periodic table\n    integer :: pmax1\n    integer :: pmax2\n\n    ! Angular normalization constant\n    double precision :: ang_norm2\n   \n    ! Max number of neighbors \n    integer :: maxneigh1\n    integer :: maxneigh2\n\n    kernels = 0.0d0\n\n    ! Angular normalization constant\n    ang_norm2 = get_angular_norm2(t_width)\n\n    ! Max number of neighbors in the representations\n    maxneigh1 = maxval(nneigh1)\n    maxneigh2 = maxval(nneigh2)\n\n    ! pmax = max nuclear charge\n    pmax1 = get_pmax(x1, n1)\n    pmax2 = get_pmax_displaced(x2, n2)\n\n    ! Get two-body weight function\n    ksi1 = get_ksi(x1, n1, nneigh1, two_body_power, cut_start, cut_distance, verbose)\n    ksi2 = get_ksi_displaced(x2, n2, nneigh2, two_body_power, cut_start, cut_distance, verbose)\n    \n    ! Allocate three-body Fourier terms\n    allocate(cosp1(nm1, maxval(n1), pmax1, order, maxneigh1))\n    allocate(sinp1(nm1, maxval(n1), pmax1, order, maxneigh1))\n    \n    ! Initialize and pre-calculate three-body Fourier terms\n    call init_cosp_sinp(x1, n1, nneigh1, three_body_power, order, cut_start,  cut_distance, &\n        & cosp1, sinp1, verbose)\n    \n    ! Allocate three-body Fourier terms\n    allocate(cosp2(nm2, 3*2, maxval(n2), maxval(n2), pmax2, order, maxneigh2))\n    allocate(sinp2(nm2, 3*2, maxval(n2), maxval(n2), pmax2, order, maxneigh2))\n    \n    ! Initialize and pre-calculate three-body Fourier terms\n    call init_cosp_sinp_displaced(x2, n2, nneigh2, three_body_power, order, cut_start, &\n        & cut_distance, cosp2, sinp2, verbose)\n\n    ! Pre-calculate self-scalar terms \n    self_scalar1 = get_selfscalar(x1, nm1, n1, nneigh1, ksi1, sinp1, cosp1, t_width, d_width, &\n         & cut_distance, order, pd, ang_norm2,distance_scale, angular_scale, alchemy, verbose)\n\n    ! Pre-calculate self-scalar terms \n    self_scalar2 = get_selfscalar_displaced(x2, nm2, n2, nneigh2, ksi2, sinp2, cosp2, t_width, &\n    & d_width, cut_distance, order, pd, ang_norm2,distance_scale, angular_scale, alchemy, verbose)\n\n    !$OMP PARALLEL DO schedule(dynamic) PRIVATE(na,nb,xyz_pm2,s12),&\n    !$OMP& PRIVATE(idx1,idx2,idx1_start,idx1_end,idx2_start,idx2_end)\n    do a = 1, nm1\n    na = n1(a)\n    \n    idx1_end = sum(n1(:a))\n    idx1_start = idx1_end - na + 1 \n    \n    do j1 = 1, na\n        idx1 = idx1_start - 1 + j1\n            \n        do b = 1, nm2\n        nb = n2(b)\n\n        idx2_end = sum(n2(:b))\n        idx2_start = idx2_end - nb + 1 \n\n        do xyz2 = 1, 3\n        do pm2 = 1, 2\n        xyz_pm2 = 2*xyz2 + pm2 - 2\n        do i2 = 1, nb\n\n        idx2 = (idx2_start-1)*3 + (i2-1)*3 + xyz2\n\n        do j2 = 1, nb\n\n            s12 = scalar(x1(a,j1,:,:), x2(b,xyz2,pm2,i2,j2,:,:), &\n                & nneigh1(a,j1), nneigh2(b,xyz2,pm2,i2,j2), &\n                & ksi1(a,j1,:), ksi2(b,xyz2,pm2,i2,j2,:), &\n                & sinp1(a,j1,:,:,:), sinp2(b,xyz_pm2,i2,j2,:,:,:), &\n                & cosp1(a,j1,:,:,:), cosp2(b,xyz_pm2,i2,j2,:,:,:), &\n                & t_width, d_width, cut_distance, order, &\n                & pd, ang_norm2,distance_scale, angular_scale, alchemy)\n\n            if (pm2 == 2) then\n\n                kernels(:,idx1,idx2) = kernels(:,idx1,idx2) & \n                    & + kernel(self_scalar1(a,j1), self_scalar2(b,xyz2,pm2,i2,j2), s12,&\n                    & kernel_idx, parameters)\n            else\n                kernels(:,idx1,idx2) = kernels(:,idx1,idx2) & \n                    & - kernel(self_scalar1(a,j1), self_scalar2(b,xyz2,pm2,i2,j2), s12,&\n                    & kernel_idx, parameters)\n\n            end if\n\n        enddo\n        enddo\n        enddo\n        enddo\n        enddo\n    enddo\n    enddo\n    !$OMP END PARALLEL do\n\n    kernels = kernels / (2 * dx)\n    \nend subroutine fget_atomic_local_gradient_kernels_fchl\n\n\nsubroutine fget_atomic_local_gradient_5point_kernels_fchl(x1, x2, verbose, n1, n2, nneigh1, nneigh2, &\n       & nm1, nm2, na1, naq2, nsigmas, &\n       & t_width, d_width, cut_start, cut_distance, order, pd, &\n       & distance_scale, angular_scale, alchemy, two_body_power, three_body_power, dx, &\n       & kernel_idx, parameters, kernels)\n\n    use ffchl_module, only: scalar, get_angular_norm2, &\n        & get_pmax, get_ksi, init_cosp_sinp, get_selfscalar, &\n        & get_pmax_displaced, get_ksi_displaced, init_cosp_sinp_displaced, get_selfscalar_displaced\n\n    use ffchl_kernels, only: kernel\n    \n    implicit none\n\n    ! fchl descriptors for the training set, format (nm1,3,2,maxatoms,maxatoms,5,maxneighbors)\n    double precision, dimension(:,:,:,:), intent(in) :: x1\n    double precision, dimension(:,:,:,:,:,:,:), intent(in) :: x2\n\n    ! Whether to be verbose with output\n    logical, intent(in) :: verbose\n\n    ! Number of neighbors for each atom in each compound\n    integer, dimension(:,:), intent(in) :: nneigh1\n    integer, dimension(:,:,:,:,:), intent(in) :: nneigh2\n\n    ! Number of molecules\n    integer, intent(in) :: nm1\n    integer, intent(in) :: nm2\n    \n    integer, intent(in) :: na1\n    integer, intent(in) :: naq2\n    \n    ! List of numbers of atoms in each molecule\n    integer, dimension(:), intent(in) :: n1\n    integer, dimension(:), intent(in) :: n2\n\n    ! Number of kernels\n    integer, intent(in) :: nsigmas\n    \n    ! Angular Gaussian width\n    double precision, intent(in) :: t_width\n\n    ! Distance Gaussian width\n    double precision, intent(in) :: d_width\n\n    ! Fraction of cut_distance at which cut-off starts\n    double precision, intent(in) :: cut_start\n    double precision, intent(in) :: cut_distance\n    \n    ! Truncation order for Fourier terms\n    integer, intent(in) :: order\n\n    ! Periodic table distance matrix\n    double precision, dimension(:,:), intent(in) :: pd\n\n    ! Scaling for angular and distance terms\n    double precision, intent(in) :: distance_scale\n    double precision, intent(in) :: angular_scale\n\n    ! Switch alchemy on or off\n    logical, intent(in) :: alchemy\n\n    ! Decaying power laws for two- and three-body terms\n    double precision, intent(in) :: two_body_power\n    double precision, intent(in) :: three_body_power\n\n    ! Displacement for numerical differentiation\n    double precision, intent(in) :: dx\n\n    ! Kernel ID and corresponding parameters\n    integer, intent(in) :: kernel_idx\n    double precision, dimension(:,:), intent(in) :: parameters\n\n    ! Resulting alpha vector\n    double precision, dimension(nsigmas,na1,naq2), intent(out) :: kernels\n\n    ! Internal counters\n    integer :: i2, j1, j2\n    integer :: na, nb\n    integer :: a, b\n\n    ! Temporary variables necessary for parallelization\n    double precision :: s12 \n\n    ! Pre-computed terms in the full distance matrix\n    double precision, allocatable, dimension(:,:) :: self_scalar1\n    double precision, allocatable, dimension(:,:,:,:,:) :: self_scalar2\n\n    ! Pre-computed two-body weights\n    double precision, allocatable, dimension(:,:,:) :: ksi1\n    double precision, allocatable, dimension(:,:,:,:,:,:) :: ksi2\n\n    ! Pre-computed terms for the Fourier expansion of the three-body term\n    double precision, allocatable, dimension(:,:,:,:,:) :: sinp1\n    double precision, allocatable, dimension(:,:,:,:,:) :: cosp1\n\n    ! Pre-computed terms for the Fourier expansion of the three-body term\n    double precision, allocatable, dimension(:,:,:,:,:,:,:) :: sinp2\n    double precision, allocatable, dimension(:,:,:,:,:,:,:) :: cosp2\n\n    ! Indexes for numerical differentiation \n    integer :: xyz_pm2\n    integer :: xyz2, pm2\n    integer :: idx1, idx2\n    integer :: idx1_start,idx1_end\n    integer :: idx2_start,idx2_end\n\n    ! Max index in the periodic table\n    integer :: pmax1\n    integer :: pmax2\n\n    ! Angular normalization constant\n    double precision :: ang_norm2\n   \n    ! Max number of neighbors \n    integer :: maxneigh1\n    integer :: maxneigh2\n\n    ! For numerical differentiation    \n    double precision, parameter, dimension(5) :: fact = (/ 1.0d0, -8.0d0, 0.0d0, 8.0d0, -1.0d0/)\n\n    ! fact(1) =   1.0d0\n    ! fact(2) =  -8.0d0\n    ! fact(3) =   0.0d0\n    ! fact(4) =   8.0d0\n    ! fact(5) =  -1.0d0\n\n    kernels = 0.0d0\n\n    ! Angular normalization constant\n    ang_norm2 = get_angular_norm2(t_width)\n\n    ! Max number of neighbors in the representations\n    maxneigh1 = maxval(nneigh1)\n    maxneigh2 = maxval(nneigh2)\n\n    ! pmax = max nuclear charge\n    pmax1 = get_pmax(x1, n1)\n    pmax2 = get_pmax_displaced(x2, n2)\n\n    ! Get two-body weight function\n    ksi1 = get_ksi(x1, n1, nneigh1, two_body_power, cut_start, cut_distance, verbose)\n    ksi2 = get_ksi_displaced(x2, n2, nneigh2, two_body_power, cut_start, cut_distance, verbose)\n    \n    ! Allocate three-body Fourier terms\n    allocate(cosp1(nm1, maxval(n1), pmax1, order, maxneigh1))\n    allocate(sinp1(nm1, maxval(n1), pmax1, order, maxneigh1))\n    \n    ! Initialize and pre-calculate three-body Fourier terms\n    call init_cosp_sinp(x1, n1, nneigh1, three_body_power, order, cut_start,  cut_distance, &\n        & cosp1, sinp1, verbose)\n    \n    ! Allocate three-body Fourier terms\n    allocate(cosp2(nm2, 3*5, maxval(n2), maxval(n2), pmax2, order, maxneigh2))\n    allocate(sinp2(nm2, 3*5, maxval(n2), maxval(n2), pmax2, order, maxneigh2))\n    \n    ! Initialize and pre-calculate three-body Fourier terms\n    call init_cosp_sinp_displaced(x2, n2, nneigh2, three_body_power, order, cut_start, &\n        & cut_distance, cosp2, sinp2, verbose)\n\n    ! Pre-calculate self-scalar terms \n    self_scalar1 = get_selfscalar(x1, nm1, n1, nneigh1, ksi1, sinp1, cosp1, t_width, d_width, &\n         & cut_distance, order, pd, ang_norm2,distance_scale, angular_scale, alchemy, verbose)\n\n    ! Pre-calculate self-scalar terms \n    self_scalar2 = get_selfscalar_displaced(x2, nm2, n2, nneigh2, ksi2, sinp2, cosp2, t_width, &\n    & d_width, cut_distance, order, pd, ang_norm2,distance_scale, angular_scale, alchemy, verbose)\n\n    !$OMP PARALLEL DO schedule(dynamic) PRIVATE(na,nb,xyz_pm2,s12),&\n    !$OMP& PRIVATE(idx1,idx2,idx1_start,idx1_end,idx2_start,idx2_end)\n    do a = 1, nm1\n    na = n1(a)\n    \n    idx1_end = sum(n1(:a))\n    idx1_start = idx1_end - na + 1 \n    \n    do j1 = 1, na\n        idx1 = idx1_start - 1 + j1\n            \n        do b = 1, nm2\n        nb = n2(b)\n\n        idx2_end = sum(n2(:b))\n        idx2_start = idx2_end - nb + 1 \n\n        do xyz2 = 1, 3\n        do pm2 = 1, 5\n\n        if (pm2 /= 3) then\n    \n            ! xyz_pm2 = 2*xyz2 + pm2 - 2\n            xyz_pm2 = 5*(xyz2 - 1) + pm2\n\n            do i2 = 1, nb\n            idx2 = (idx2_start-1)*3 + (i2-1)*3 + xyz2\n\n            do j2 = 1, nb\n\n                s12 = scalar(x1(a,j1,:,:), x2(b,xyz2,pm2,i2,j2,:,:), &\n                    & nneigh1(a,j1), nneigh2(b,xyz2,pm2,i2,j2), &\n                    & ksi1(a,j1,:), ksi2(b,xyz2,pm2,i2,j2,:), &\n                    & sinp1(a,j1,:,:,:), sinp2(b,xyz_pm2,i2,j2,:,:,:), &\n                    & cosp1(a,j1,:,:,:), cosp2(b,xyz_pm2,i2,j2,:,:,:), &\n                    & t_width, d_width, cut_distance, order, &\n                    & pd, ang_norm2,distance_scale, angular_scale, alchemy)\n\n                kernels(:,idx1,idx2) = kernels(:,idx1,idx2) & \n                    & + kernel(self_scalar1(a,j1), self_scalar2(b,xyz2,pm2,i2,j2), s12,&\n                    & kernel_idx, parameters) * fact(pm2)\n\n            enddo\n            enddo\n\n        endif\n\n        enddo\n        enddo\n        enddo\n    enddo\n    enddo\n    !$OMP END PARALLEL do\n\n    kernels = kernels / (12 * dx)\n    \nend subroutine fget_atomic_local_gradient_5point_kernels_fchl\n"
  },
  {
    "path": "qml/fchl/ffchl_kernel_types.f90",
    "content": "module ffchl_kernel_types\n    implicit none\n\n    public\n\n    ! define kernel enums\n    integer, parameter :: GAUSSIAN = 1\n    integer, parameter :: LINEAR = 2\n    integer, parameter :: POLYNOMIAL = 3\n    integer, parameter :: SIGMOID = 4\n    integer, parameter :: MULTIQUADRATIC = 5\n    integer, parameter :: INV_MULTIQUADRATIC = 6\n    integer, parameter :: BESSEL = 7\n    integer, parameter :: L2 = 8\n    integer, parameter :: MATERN = 9\n    integer, parameter :: CAUCHY = 10\n    integer, parameter :: POLYNOMIAL2 = 11\n\nend module ffchl_kernel_types"
  },
  {
    "path": "qml/fchl/ffchl_kernels.f90",
    "content": "! MIT License\n!\n! Copyright (c) 2018 Anders Steen Christensen and Felix A. Faber\n!\n! Permission is hereby granted, free of charge, to any person obtaining a copy\n! of this software and associated documentation files (the \"Software\"), to deal\n! in the Software without restriction, including without limitation the rights\n! to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n! copies of the Software, and to permit persons to whom the Software is\n! furnished to do so, subject to the following conditions:\n!\n! The above copyright notice and this permission notice shall be included in all\n! copies or substantial portions of the Software.\n!\n! THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n! IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n! FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n! AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n! LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n! OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n! SOFTWARE.\n\n! Inspiration from:\n! http://crsouza.com/2010/03/17/kernel-functions-for-machine-learning-applications/#kernel_functions\nmodule ffchl_kernels\n\n    implicit none\n\n    public :: kernel\n\ncontains\n\n\nsubroutine gaussian_kernel(s11, s22, s12, parameters, k)\n\n    implicit none\n\n    double precision, intent(in) :: s11\n    double precision, intent(in) :: s22\n    double precision, intent(in) :: s12\n    double precision, intent(in), dimension(:,:) :: parameters\n\n    double precision, intent(out), dimension(:) :: k\n\n    integer :: i\n    double precision :: l2\n\n    l2 = s11 + s22 - 2.0d0*s12 \n\n    do i = 1, size(k)\n        k(i) = exp(l2 * parameters(i,1)) \n    enddo\n\nend subroutine gaussian_kernel \n\n\nsubroutine linear_kernel(s12, parameters, k)\n\n    implicit none\n\n    double precision, intent(in) :: s12\n    double precision, intent(in), dimension(:,:) :: parameters\n    double precision, intent(out), dimension(:) :: k\n\n    integer :: i\n\n    do i = 1, size(k)\n        k(i) = s12 + parameters(i,1)\n    enddo\n\nend subroutine linear_kernel \n\n\nsubroutine polynomial_kernel(s12, parameters, k)\n\n    implicit none\n\n    double precision, intent(in) :: s12\n    double precision, intent(in), dimension(:,:) :: parameters\n\n    double precision, intent(out), dimension(:) :: k\n\n    integer :: i\n\n    do i = 1, size(k)\n        k(i) = (parameters(i,1) * s12 + parameters(i,2))**parameters(i,3)\n    enddo\n\nend subroutine polynomial_kernel \n\n\nsubroutine sigmoid_kernel(s12, parameters, k)\n\n    implicit none\n    double precision, intent(in) :: s12\n    double precision, intent(in), dimension(:,:) :: parameters\n\n    double precision, intent(out), dimension(:) :: k\n\n    integer :: i\n\n    do i = 1, size(k)\n        k(i) = tanh(parameters(i,1) * s12 + parameters(i,2))\n    enddo\n\nend subroutine sigmoid_kernel \n\n\nsubroutine multiquadratic_kernel(s11, s22, s12, parameters, k)\n\n    implicit none\n\n    double precision, intent(in) :: s11\n    double precision, intent(in) :: s22\n    double precision, intent(in) :: s12\n    double precision, intent(in), dimension(:,:) :: parameters\n\n    double precision, intent(out), dimension(:) :: k\n\n    integer :: i\n    double precision :: l2\n    \n    l2 = s11 + s22 - 2.0d0*s12 \n\n    do i = 1, size(k)\n        k(i) = sqrt(l2 + parameters(i,1)**2)\n    enddo\n\nend subroutine multiquadratic_kernel \n\n\nsubroutine inverse_multiquadratic_kernel(s11, s22, s12, parameters, k)\n\n    implicit none\n\n    double precision, intent(in) :: s11\n    double precision, intent(in) :: s22\n    double precision, intent(in) :: s12\n    double precision, intent(in), dimension(:,:) :: parameters\n\n    double precision, intent(out), dimension(:) :: k\n\n    integer :: i\n    double precision :: l2\n    \n    l2 = s11 + s22 - 2.0d0*s12 \n\n    do i = 1, size(k)\n        k(i) = 1.0d0 / sqrt(l2 + parameters(i,1)**2)\n    enddo\n\nend subroutine inverse_multiquadratic_kernel \n\n\nsubroutine bessel_kernel(s12, parameters, k)\n\n    implicit none\n\n    double precision, intent(in) :: s12\n    double precision, intent(in), dimension(:,:) :: parameters\n\n    double precision, intent(out), dimension(:) :: k\n\n    integer :: i\n    \n    do i = 1, size(k)\n        k(i) = BESSEL_JN(int(parameters(i,2)), parameters(i,1) *s12) & \n            & / (s12**(-parameters(i,3)*(parameters(i,2) + 1)))\n    enddo\n\nend subroutine bessel_kernel \n\nsubroutine l2_kernel(s11, s22, s12, parameters, k)\n\n    implicit none\n\n    double precision, intent(in) :: s11\n    double precision, intent(in) :: s22\n    double precision, intent(in) :: s12\n    double precision, intent(in), dimension(:,:) :: parameters\n\n    double precision, intent(out), dimension(:) :: k\n\n    integer :: i\n    double precision :: l2\n    \n    l2 = s11 + s22 - 2.0d0*s12 \n\n    do i = 1, size(k)\n        k(i) = l2*parameters(i,1) + parameters(i,2)\n    enddo\n\nend subroutine l2_kernel \n\n\nsubroutine matern_kernel(s11, s22, s12, parameters, kernel)\n\n    implicit none\n\n    double precision, intent(in) :: s11\n    double precision, intent(in) :: s22\n    double precision, intent(in) :: s12\n    double precision, intent(in), dimension(:,:) :: parameters\n\n    double precision, intent(out), dimension(:) :: kernel\n    \n    double precision :: l2\n\n    double precision :: rho\n\n    integer :: i, k, n\n    double precision:: v, fact\n\n    l2 = sqrt(s11 + s22 - 2.0d0*s12)\n\n    kernel(:) = 0.0d0    \n\n    do i = 1, size(kernel)\n        n = int(parameters(i,2))\n        v = n + 0.5d0\n\n        rho = 2.0d0 * sqrt(2.0d0 * v) * l2  / parameters(i,1) \n\n        do k = 0, n\n\n            fact = parameters(i,3+k)\n\n            kernel(i) = kernel(i) + exp(-0.5d0 * rho) * fact * rho**(n-k)\n\n        enddo\n    enddo\n\nend subroutine matern_kernel \n\n\nsubroutine cauchy_kernel(s11, s22, s12, parameters, k)\n\n    implicit none\n\n    double precision, intent(in) :: s11\n    double precision, intent(in) :: s22\n    double precision, intent(in) :: s12\n    double precision, intent(in), dimension(:,:) :: parameters\n\n    double precision, intent(out), dimension(:) :: k\n\n    integer :: i\n    double precision :: l2\n    \n    l2 = s11 + s22 - 2.0d0*s12 \n\n    do i = 1, size(k)\n        k(i) = 1.0d0 /(1.0d0 + l2/parameters(i,1)**2)\n    enddo\n\nend subroutine cauchy_kernel \n\nsubroutine polynomial2_kernel(s12, parameters, k)\n\n    implicit none\n\n    double precision, intent(in) :: s12\n    double precision, intent(in), dimension(:,:) :: parameters\n\n    double precision, intent(out), dimension(:) :: k\n\n    integer :: i\n    \n    do i = 1, size(k)\n        k(i) = parameters(i,  1) &\n           & + parameters(i,  2) * s12 &\n           & + parameters(i,  3) * s12**2 &\n           & + parameters(i,  4) * s12**3 &\n           & + parameters(i,  5) * s12**4 &\n           & + parameters(i,  6) * s12**5 &\n           & + parameters(i,  7) * s12**6 &\n           & + parameters(i,  8) * s12**7 &\n           & + parameters(i,  9) * s12**8 &\n           & + parameters(i, 10) * s12**9\n    enddo\n    \n    \nend subroutine polynomial2_kernel\n\nfunction kernel(s11, s22, s12, kernel_idx, parameters) result(k)\n\n    use ffchl_kernel_types\n\n    implicit none\n\n    double precision, intent(in) :: s11\n    double precision, intent(in) :: s22\n    double precision, intent(in) :: s12\n    integer, intent(in) :: kernel_idx\n    double precision, intent(in), dimension(:,:) :: parameters\n\n    integer :: n\n    double precision, allocatable, dimension(:) :: k\n\n    n = size(parameters, dim=1)\n    allocate(k(n))\n\n    if (kernel_idx == GAUSSIAN) then\n        call gaussian_kernel(s11, s22, s12, parameters, k)\n\n    else if (kernel_idx == LINEAR) then\n        call linear_kernel(s12, parameters, k)\n    \n    else if (kernel_idx == POLYNOMIAL) then\n        call polynomial_kernel(s12, parameters, k)\n\n    else if (kernel_idx == SIGMOID) then\n        call sigmoid_kernel(s12, parameters, k)\n\n    else if (kernel_idx == MULTIQUADRATIC) then\n        call multiquadratic_kernel(s11, s22, s12, parameters, k)\n\n    else if (kernel_idx == INV_MULTIQUADRATIC) then\n        call inverse_multiquadratic_kernel(s11, s22, s12, parameters, k)\n\n    else if (kernel_idx == BESSEL) then\n        call bessel_kernel(s12, parameters, k)\n    \n    else if (kernel_idx == L2) then\n        call l2_kernel(s11, s22, s12, parameters, k)\n    \n    else if (kernel_idx == MATERN) then\n        call matern_kernel(s11, s22, s12, parameters, k)\n    \n    else if (kernel_idx == CAUCHY) then\n        call cauchy_kernel(s11, s22, s12, parameters, k)\n    \n    else if (kernel_idx == POLYNOMIAL2) then\n        call polynomial2_kernel(s12, parameters, k)\n\n    else\n        write (*,*) \"QML ERROR: Unknown kernel function requested:\", kernel_idx\n        stop\n    endif\n\n\nend function kernel\n\nend module ffchl_kernels\n"
  },
  {
    "path": "qml/fchl/ffchl_module.f90",
    "content": "module ffchl_module\n\n    implicit none\n\n    ! For polarization\n    ! double precision, parameter, dimension(19, 3) :: field_displacement =  reshape( &\n    !      &    (/  -1,  -1,   0,      &  !  1  x-  y- \n    !      &        -1,   0,  -1,      &  !  2  x-      z-\n    !      &        -1,   0,   0,      &  !  3  x-\n    !      &        -1,   0,   1,      &  !  4  x-      z+\n    !      &        -1,   1,   0,      &  !  5  x-  y+\n    !      &         0,  -1,  -1,      &  !  6      y-  z- \n    !      &         0,  -1,   0,      &  !  7      y-\n    !      &         0,  -1,   1,      &  !  8      y-  z+\n    !      &         0,   0,  -1,      &  !  9          z- \n    !      &         0,   0,   0,      &  ! 10              unperturbed = 10\n    !      &         0,   0,   1,      &  ! 11          z+ \n    !      &         0,   1,  -1,      &  ! 12      y+  z-\n    !      &         0,   1,   0,      &  ! 13      y+\n    !      &         0,   1,   1,      &  ! 14      y+  z+\n    !      &         1,  -1,   0,      &  ! 15  x+  y-\n    !      &         1,   0,  -1,      &  ! 16  x+      z-\n    !      &         1,   0,   0,      &  ! 17  x+\n    !      &         1,   0,   1,      &  ! 18  x+      z+\n    !      &         1,   1,   0      &  ! 19  x+  y+\n    !      &/), (/ 19, 3 /))\n\n\n\ncontains\n\n\nfunction get_pmax(x, na) result(pmax)\n\n    implicit none\n\n    ! FCHL descriptors for the set, format (nm1,maxatoms,5,maxneighbors)\n    double precision, dimension(:,:,:,:), intent(in) :: x\n\n    ! List of numbers of atoms in each molecule\n    integer, dimension(:), intent(in) :: na\n\n    ! Internal counter\n    integer :: a\n\n    ! Max nuclear charge\n    integer :: pmax\n\n    pmax = 0\n\n    do a = 1, size(na, dim=1)\n        pmax = max(pmax, int(maxval(x(a,1,2,:na(a)))))\n    enddo\n\nend function get_pmax\n\n\nfunction get_pmax_atomic(x, nneigh) result(pmax)\n\n    implicit none\n\n    ! FCHL descriptors for the set, format (nm1,maxatoms,5,maxneighbors)\n    double precision, dimension(:,:,:), intent(in) :: x\n\n    ! List of numbers of atoms in each molecule\n    integer, dimension(:), intent(in) :: nneigh\n\n    ! Internal counter\n    integer :: a\n\n    ! Max nuclear charge\n    integer :: pmax\n\n    pmax = 0\n\n    do a = 1, size(nneigh, dim=1)\n        pmax = max(pmax, int(maxval(x(a,2,:nneigh(a)))))\n    enddo\n\nend function get_pmax_atomic\n\n\nfunction get_pmax_displaced(x, na) result(pmax)\n\n    implicit none\n\n    ! FCHL descriptors for the training set, format (nm1,3,2,maxatoms,maxatoms,5,maxneighbors)\n    double precision, dimension(:,:,:,:,:,:,:), intent(in) :: x\n\n    ! List of numbers of atoms in each molecule\n    integer, dimension(:), intent(in) :: na\n\n    ! Internal counter\n    integer :: a, b, i, xyz, pm\n\n    ! Max nuclear charge\n    integer :: pmax\n\n    pmax = 0\n\n    do a = 1, size(na, dim=1)\n        b = na(a)\n        do xyz = 1, 3\n            do pm = 1, size(x, dim=3)\n                do i = 1, b\n                    pmax = max(pmax, int(maxval(x(a,xyz,pm,i,1,2,:na(a)))))\n                enddo\n            enddo\n        enddo\n    enddo\n\nend function get_pmax_displaced\n\n\npure function cut_function(r, cut_start, cut_distance) result(f)\n\n    implicit none\n\n    ! Distance\n    double precision, intent(in) :: r\n\n    ! Lower limit of damping\n    double precision, intent(in) :: cut_start\n\n    ! Upper limit of damping\n    double precision, intent(in) :: cut_distance\n\n    ! Intermediate variables\n    double precision :: x\n    double precision :: rl\n    double precision :: ru\n\n    ! Damping function at distance r\n    double precision :: f\n\n    ru = cut_distance\n    rl = cut_start * cut_distance\n\n    if (r > ru) then\n\n        f = 0.0d0\n\n    else if (r < rl) then\n\n        f = 1.0d0\n\n    else\n\n        x = (ru - r) / (ru - rl)\n        f = (10.0d0 * x**3) - (15.0d0 * x**4) + (6.0d0 * x**5)\n\n    endif\n\nend function cut_function\n\n\npure function get_angular_norm2(t_width) result(ang_norm2)\n\n    implicit none\n\n    ! Theta-width\n    double precision, intent(in) :: t_width\n\n    ! The resulting angular norm (squared)\n    double precision ang_norm2\n\n    ! Integration limit - bigger than 100 should suffice.\n    integer, parameter :: limit = 10000\n\n    ! Pi at double precision.\n    double precision, parameter :: pi = 4.0d0 * atan(1.0d0)\n\n    integer :: n\n\n    ang_norm2 = 0.0d0\n\n    do n = -limit, limit\n        ang_norm2 = ang_norm2 + exp(-((t_width * n)**2)) &\n            & * (2.0d0 - 2.0d0 * cos(n * pi))\n    end do\n\n    ang_norm2 = sqrt(ang_norm2 * pi) * 2.0d0\n\nend function\n\n\nfunction get_twobody_weights(x, neighbors, power, cut_start, cut_distance, dim1) result(ksi)\n\n    implicit none\n\n    double precision, dimension(:,:), intent(in) :: x\n    integer, intent(in) :: neighbors\n    double precision, intent(in) :: power\n    double precision, intent(in) :: cut_start\n    double precision, intent(in) :: cut_distance\n    integer, intent(in) :: dim1\n\n    double precision, dimension(dim1) :: ksi\n    integer :: i\n\n\n    ksi = 0.0d0\n\n    do i = 2, neighbors\n\n        ksi(i) = cut_function(x(1, i), cut_start, cut_distance) / x(1, i)**power\n\n    enddo\n\nend function get_twobody_weights\n\n! Calculate the Fourier terms for the FCHL three-body expansion\nfunction get_threebody_fourier(x, neighbors, order, power, cut_start, cut_distance, &\n    & dim1, dim2, dim3) result(fourier)\n\n    implicit none\n\n    ! Input representation, dimension=(5,n).\n    double precision, dimension(:,:), intent(in) :: x\n\n    ! Number of neighboring atoms to iterate over.\n    integer, intent(in) :: neighbors\n\n    ! Fourier-expansion order.\n    integer, intent(in) :: order\n\n    ! Power law\n    double precision, intent(in) :: power\n\n    ! Lower limit of damping function\n    double precision, intent(in) :: cut_start\n\n    ! Upper limit of damping function\n    double precision, intent(in) :: cut_distance\n\n    ! Dimensions or the output array.\n    integer, intent(in) :: dim1, dim2, dim3\n\n    ! dim(1,:,:,:) are cos terms, dim(2,:,:,:) are sine terms.\n    double precision, dimension(2,dim1,dim2,dim3) :: fourier\n\n    ! Pi at double precision.\n    double precision, parameter :: pi = 4.0d0 * atan(1.0d0)\n\n    ! Internal counters.\n    integer :: j, k, m\n\n    ! Indexes for the periodic-table distance matrix.\n    integer :: pj, pk\n\n    ! Angle between atoms for the three-body term.\n    double precision :: theta\n\n    ! Three-body weight\n    double precision :: ksi3\n\n    ! Temporary variables for cos and sine Fourier terms.\n    double precision :: cos_m, sin_m\n\n    fourier = 0.0d0\n\n    do j = 2, neighbors\n        do k = j+1, neighbors\n\n            ksi3 = calc_ksi3(X(:,:), j, k, power, cut_start, cut_distance)\n            theta = calc_angle(x(3:5, j), x(3:5, 1), x(3:5, k))\n\n            pj =  int(x(2,k))\n            pk =  int(x(2,j))\n\n            do m = 1, order\n\n                cos_m = (cos(m * theta) - cos((theta + pi) * m))*ksi3\n                sin_m = (sin(m * theta) - sin((theta + pi) * m))*ksi3\n\n                fourier(1, pj, m, j) = fourier(1, pj, m, j) + cos_m\n                fourier(2, pj, m, j) = fourier(2, pj, m, j) + sin_m\n\n                fourier(1, pk, m, k) = fourier(1, pk, m, k) + cos_m\n                fourier(2, pk, m, k) = fourier(2, pk, m, k) + sin_m\n\n            enddo\n\n        enddo\n    enddo\n\n    return\n\nend function get_threebody_fourier\n\n\npure function calc_angle(a, b, c) result(angle)\n\n    implicit none\n\n    double precision, intent(in), dimension(3) :: a\n    double precision, intent(in), dimension(3) :: b\n    double precision, intent(in), dimension(3) :: c\n\n    double precision, dimension(3) :: v1\n    double precision, dimension(3) :: v2\n\n    double precision :: cos_angle\n    double precision :: angle\n\n    v1 = a - b\n    v2 = c - b\n\n    v1 = v1 / norm2(v1)\n    v2 = v2 / norm2(v2)\n\n    cos_angle = dot_product(v1,v2)\n\n    ! Clipping\n    if (cos_angle > 1.0d0) cos_angle = 1.0d0\n    if (cos_angle < -1.0d0) cos_angle = -1.0d0\n\n    angle = acos(cos_angle)\n\nend function calc_angle\n\n\npure function calc_cos_angle(a, b, c) result(cos_angle)\n\n    implicit none\n\n    double precision, intent(in), dimension(3) :: a\n    double precision, intent(in), dimension(3) :: b\n    double precision, intent(in), dimension(3) :: c\n\n    double precision, dimension(3) :: v1\n    double precision, dimension(3) :: v2\n\n    double precision :: cos_angle\n\n    v1 = a - b\n    v2 = c - b\n\n    v1 = v1 / norm2(v1)\n    v2 = v2 / norm2(v2)\n\n    cos_angle = dot_product(v1,v2)\n\nend function calc_cos_angle\n\n\nfunction calc_ksi3(X, j, k, power, cut_start, cut_distance) result(ksi3)\n\n    implicit none\n\n    double precision, dimension(:,:), intent(in) :: X\n\n    integer, intent(in) :: j\n    integer, intent(in) :: k\n    double precision, intent(in) :: power\n    double precision, intent(in) :: cut_start\n    double precision, intent(in) :: cut_distance\n\n    double precision :: cos_i, cos_j, cos_k\n    double precision :: di, dj, dk\n\n    double precision :: ksi3\n    double precision :: cut\n\n    cos_i = calc_cos_angle(x(3:5, k), x(3:5, 1), x(3:5, j))\n    cos_j = calc_cos_angle(x(3:5, j), x(3:5, k), x(3:5, 1))\n    cos_k = calc_cos_angle(x(3:5, 1), x(3:5, j), x(3:5, k))\n\n    dk = x(1, j)\n    dj = x(1, k)\n    di = norm2(x(3:5, j) - x(3:5, k))\n\n\n    cut = cut_function(dk, cut_start, cut_distance) * &\n        & cut_function(dj, cut_start, cut_distance) * &\n        & cut_function(di, cut_start, cut_distance)\n\n    ksi3 = cut * (1.0d0 + 3.0d0 * cos_i*cos_j*cos_k) / (di * dj * dk)**power\n\nend function calc_ksi3\n\n\npure function scalar(X1, X2, N1, N2, ksi1, ksi2, sin1, sin2, cos1, cos2, &\n    & t_width, d_width, cut_distance, order, pd, ang_norm2, &\n    & distance_scale, angular_scale, alchemy) result(aadist)\n\n    implicit none\n\n    double precision, dimension(:,:), intent(in) :: X1\n    double precision, dimension(:,:), intent(in) :: X2\n\n    integer, intent(in) :: N1\n    integer, intent(in) :: N2\n\n    double precision, dimension(:), intent(in) :: ksi1\n    double precision, dimension(:), intent(in) :: ksi2\n\n    double precision, dimension(:,:,:), intent(in) :: sin1\n    double precision, dimension(:,:,:), intent(in) :: sin2\n    double precision, dimension(:,:,:), intent(in) :: cos1\n    double precision, dimension(:,:,:), intent(in) :: cos2\n\n    double precision, intent(in) :: t_width\n    double precision, intent(in) :: d_width\n    double precision, intent(in) :: cut_distance\n    integer, intent(in) :: order\n    double precision, dimension(:,:), intent(in) :: pd\n    double precision, intent(in) :: angular_scale\n    double precision, intent(in) :: distance_scale\n\n    double precision :: true_angular_scale\n    double precision :: true_distance_scale\n    \n    double precision, intent(in):: ang_norm2\n\n    double precision :: aadist\n\n    logical, intent(in) :: alchemy\n\n    ! We changed the convention for the scaling factors when the paper was under review\n    ! so this is a quick fix\n    true_angular_scale = angular_scale / sqrt(8.0d0)\n    true_distance_scale = distance_scale / 16.0d0\n\n    if (alchemy) then\n        aadist = scalar_alchemy(X1, X2, N1, N2, ksi1, ksi2, sin1, sin2, cos1, cos2, &\n            & t_width, d_width, order, pd, ang_norm2, &\n            & true_distance_scale, true_angular_scale)\n    else\n        aadist = scalar_noalchemy(X1, X2, N1, N2, ksi1, ksi2, sin1, sin2, cos1, cos2, &\n            & t_width, d_width, ang_norm2, &\n            & true_distance_scale, true_angular_scale)\n    endif\n\n\nend function scalar\n\npure function scalar_noalchemy(X1, X2, N1, N2, ksi1, ksi2, sin1, sin2, cos1, cos2, &\n    & t_width, d_width, ang_norm2, &\n    & distance_scale, angular_scale) result(aadist)\n\n    implicit none\n\n    double precision, dimension(:,:), intent(in) :: X1\n    double precision, dimension(:,:), intent(in) :: X2\n\n    integer, intent(in) :: N1\n    integer, intent(in) :: N2\n\n    double precision, dimension(:), intent(in) :: ksi1\n    double precision, dimension(:), intent(in) :: ksi2\n\n    double precision, dimension(:,:,:), intent(in) :: sin1\n    double precision, dimension(:,:,:), intent(in) :: sin2\n    double precision, dimension(:,:,:), intent(in) :: cos1\n    double precision, dimension(:,:,:), intent(in) :: cos2\n\n    double precision, intent(in) :: t_width\n    double precision, intent(in) :: d_width\n\n    double precision, intent(in) :: angular_scale\n    double precision, intent(in) :: distance_scale\n\n    double precision :: aadist\n\n    double precision :: d\n\n    integer :: i, j, p\n    double precision :: angular\n    double precision :: maxgausdist2\n\n    integer :: pmax1\n    integer :: pmax2\n    integer :: pmax\n\n    double precision :: inv_width\n    double precision :: r2\n\n    double precision :: s\n\n    double precision, parameter :: pi = 4.0d0 * atan(1.0d0)\n\n    double precision :: g1\n\n    logical, allocatable, dimension(:) :: mask1\n    logical, allocatable, dimension(:) :: mask2\n\n    double precision, intent(in):: ang_norm2\n\n    ! cached sine and cos terms\n    double precision, allocatable, dimension(:,:) :: cos1c, cos2c, sin1c, sin2c\n\n    if (int(x1(2,1)) /= int(x2(2,1))) then\n        aadist = 0.0d0\n        return\n    endif\n\n    pmax1 = int(maxval(x1(2,:n1)))\n    pmax2 = int(maxval(x2(2,:n2)))\n\n    pmax = min(pmax1,pmax2)\n\n    allocate(mask1(pmax1))\n    allocate(mask2(pmax2))\n    mask1 = .true.\n    mask2 = .true.\n\n    do i = 1, n1\n        mask1(int(x1(2,i))) = .false.\n    enddo\n\n    do i = 1, n2\n        mask2(int(x2(2,i))) = .false.\n    enddo\n\n    allocate(cos1c(pmax,n1))\n    allocate(cos2c(pmax,n2))\n    allocate(sin1c(pmax,n1))\n    allocate(sin2c(pmax,n2))\n\n    cos1c = 0.0d0\n    cos2c = 0.0d0\n    sin1c = 0.0d0\n    sin2c = 0.0d0\n\n    p = 0\n\n    do i = 1, pmax\n        if (mask1(i)) cycle\n        if (mask2(i)) cycle\n\n        p = p + 1\n\n        cos1c(p,:n1) = cos1(i,1,:n1)\n        cos2c(p,:n2) = cos2(i,1,:n2)\n        sin1c(p,:n1) = sin1(i,1,:n1)\n        sin2c(p,:n2) = sin2(i,1,:n2)\n\n    enddo\n\n    pmax = p\n\n    ! Pre-computed constants\n    g1 = sqrt(2.0d0 * pi)/ang_norm2\n    s = g1 * exp(-(t_width)**2 / 2.0d0)\n    inv_width = -1.0d0 / (4.0d0 * d_width**2)\n    maxgausdist2 = (8.0d0 * d_width)**2\n\n    ! Initialize scalar product\n    aadist = 1.0d0\n\n    do i = 2, n1\n        do j = 2, n2\n\n            if (int(x1(2,i)) /= int(x2(2,j))) cycle\n\n            r2 = (x2(1,j) - x1(1,i))**2\n            if (r2 >= maxgausdist2) cycle\n\n            d = exp(r2 * inv_width)\n\n            angular = (sum(cos1c(:pmax,i) * cos2c(:pmax,j)) &\n                   & + sum(sin1c(:pmax,i) * sin2c(:pmax,j))) * s\n\n            aadist = aadist + d * (ksi1(i) * ksi2(j) * distance_scale &\n                & + angular * angular_scale)\n\n        end do\n    end do\n\n    deallocate(mask1)\n    deallocate(mask2)\n    deallocate(cos1c)\n    deallocate(cos2c)\n    deallocate(sin1c)\n    deallocate(sin2c)\n\nend function scalar_noalchemy\n\npure function scalar_alchemy(X1, X2, N1, N2, ksi1, ksi2, sin1, sin2, cos1, cos2, &\n    & t_width, d_width, order, pd, ang_norm2, &\n    & distance_scale, angular_scale) result(aadist)\n\n    implicit none\n\n    double precision, dimension(:,:), intent(in) :: X1\n    double precision, dimension(:,:), intent(in) :: X2\n\n    integer, intent(in) :: N1\n    integer, intent(in) :: N2\n\n    double precision, dimension(:), intent(in) :: ksi1\n    double precision, dimension(:), intent(in) :: ksi2\n\n    double precision, dimension(:,:,:), intent(in) :: sin1\n    double precision, dimension(:,:,:), intent(in) :: sin2\n    double precision, dimension(:,:,:), intent(in) :: cos1\n    double precision, dimension(:,:,:), intent(in) :: cos2\n\n    double precision, intent(in) :: t_width\n    double precision, intent(in) :: d_width\n    ! double precision, intent(in) :: cut_distance\n    integer, intent(in) :: order\n    double precision, dimension(:,:), intent(in) :: pd\n    double precision, intent(in) :: angular_scale\n    double precision, intent(in) :: distance_scale\n\n    double precision :: aadist\n\n    double precision :: d\n\n    integer :: m_1, m_2\n\n    integer :: i, m, p1, p2\n\n    double precision :: angular\n    double precision :: maxgausdist2\n\n    integer :: pmax1\n    integer :: pmax2\n\n    double precision :: inv_width\n    double precision :: r2\n\n    double precision, dimension(order) :: s\n\n    double precision, parameter :: pi = 4.0d0 * atan(1.0d0)\n\n    double precision :: g1\n    double precision :: a0\n\n    logical, allocatable, dimension(:) :: mask1\n    logical, allocatable, dimension(:) :: mask2\n\n    double precision :: temp, sin1_temp, cos1_temp\n    double precision, intent(in):: ang_norm2\n\n    pmax1 = int(maxval(x1(2,:n1)))\n    pmax2 = int(maxval(x2(2,:n2)))\n\n    allocate(mask1(pmax1))\n    allocate(mask2(pmax2))\n    mask1 = .true.\n    mask2 = .true.\n\n    do i = 1, n1\n        mask1(int(x1(2,i))) = .false.\n    enddo\n\n    do i = 1, n2\n        mask2(int(x2(2,i))) = .false.\n    enddo\n\n    a0 = 0.0d0\n    g1 = sqrt(2.0d0 * pi)/ang_norm2\n\n    do m = 1, order\n        s(m) = g1 * exp(-(t_width * m)**2 / 2.0d0)\n    enddo\n\n    inv_width = -1.0d0 / (4.0d0 * d_width**2)\n\n    maxgausdist2 = (8.0d0 * d_width)**2\n\n    aadist = 1.0d0\n\n    do m_1 = 2, N1\n\n        ! if (X1(1, m_1) > cut_distance) exit\n\n        do m_2 = 2, N2\n\n            ! if (X2(1, m_2) > cut_distance) exit\n\n            r2 = (X2(1,m_2) - X1(1,m_1))**2\n\n            if (r2 < maxgausdist2) then\n\n                d = exp(r2 * inv_width ) * pd(int(x1(2,m_1)), int(x2(2,m_2)))\n\n                angular = a0 * a0\n\n                do m = 1, order\n\n                    temp = 0.0d0\n\n                    do p1 = 1, pmax1\n                        if (mask1(p1)) cycle\n                        cos1_temp = cos1(p1,m,m_1)\n                        sin1_temp = sin1(p1,m,m_1)\n\n                        do p2 = 1, pmax2\n                            if (mask2(p2)) cycle\n\n                            temp = temp + (cos1_temp * cos2(p2,m,m_2) &\n                                & + sin1_temp * sin2(p2,m,m_2)) * pd(p2,p1)\n\n                        enddo\n                    enddo\n\n                    angular = angular + temp * s(m)\n\n                enddo\n\n                aadist = aadist + d * (ksi1(m_1) * ksi2(m_2) * distance_scale &\n                    & + angular * angular_scale)\n\n            end if\n        end do\n    end do\n\n    aadist = aadist * pd(int(x1(2,1)), int(x2(2,1)))\n\n    deallocate(mask1)\n    deallocate(mask2)\nend function scalar_alchemy\n\n\nfunction get_ksi(x, na, nneigh, two_body_power, cut_start, cut_distance, verbose) result(ksi)\n\n    implicit none\n\n    ! FCHL descriptors for the training set, format (i,maxatoms,5,maxneighbors)\n    double precision, dimension(:,:,:,:), intent(in) :: x\n\n    ! List of numbers of atoms in each molecule\n    integer, dimension(:), intent(in) :: na\n\n    ! Number of neighbors for each atom in each compound\n    integer, dimension(:,:), intent(in) :: nneigh\n\n    ! Decaying powerlaws for two-body term\n    double precision, intent(in) :: two_body_power\n\n    ! Fraction of cut_distance at which cut-off starts\n    double precision, intent(in) :: cut_start\n    double precision, intent(in) :: cut_distance\n\n    ! Whether to be verbose with output\n    logical, intent(in) :: verbose\n\n    ! Pre-computed two-body weights\n    double precision, allocatable, dimension(:,:,:) :: ksi\n\n    ! Internal counters\n    integer :: maxneigh, maxatoms, nm, a, ni, i\n    \n    maxneigh = maxval(nneigh)\n    maxatoms = maxval(na)\n    nm = size(x, dim=1)\n\n    allocate(ksi(nm, maxatoms, maxneigh))\n    \n    ksi = 0.0d0\n\n    !$OMP PARALLEL DO PRIVATE(ni)\n    do a = 1, nm\n        ni = na(a)\n        do i = 1, ni\n            ksi(a, i, :) = get_twobody_weights(x(a,i,:,:), nneigh(a, i), &\n                & two_body_power, cut_start, cut_distance, maxneigh)\n        enddo\n    enddo\n    !$OMP END PARALLEL do\n\nend function get_ksi\n\n\nfunction get_ksi_displaced(x, na, nneigh, two_body_power, cut_start, cut_distance, verbose) result(ksi)\n\n    implicit none\n\n    ! FCHL descriptors for the training set, format (i,maxatoms,5,maxneighbors)\n    double precision, dimension(:,:,:,:,:,:,:), intent(in) :: x\n\n    ! List of numbers of atoms in each molecule\n    integer, dimension(:), intent(in) :: na\n\n    ! Number of neighbors for each atom in each compound\n    integer, dimension(:,:,:,:,:), intent(in) :: nneigh\n\n    ! Decaying powerlaws for two-body term\n    double precision, intent(in) :: two_body_power\n\n    ! Fraction of cut_distance at which cut-off starts\n    double precision, intent(in) :: cut_start\n    double precision, intent(in) :: cut_distance\n    \n    ! Whether to be verbose with output\n    logical, intent(in) :: verbose\n\n    ! Pre-computed two-body weights\n    double precision, allocatable, dimension(:,:,:,:,:,:) :: ksi\n\n    ! Internal counters\n    integer :: maxneigh, maxatoms, nm, a, ni, i, j, pm, xyz, ndisp\n\n    maxneigh = maxval(nneigh)\n    maxatoms = maxval(na)\n    nm = size(x, dim=1)\n    ndisp = size(x, dim=3)\n    \n    allocate(ksi(nm,3,ndisp,maxatoms,maxatoms,maxneigh))\n\n    ksi = 0.0d0\n\n    !$OMP PARALLEL DO PRIVATE(ni)\n    do a = 1, nm\n        ni = na(a)\n        do xyz = 1, 3\n            do pm = 1, ndisp\n                do i = 1, ni\n                    do j = 1, ni\n                        ksi(a, xyz, pm, i, j, :) = get_twobody_weights( &\n                & x(a,xyz,pm,i,j,:,:), nneigh(a, xyz, pm, i, j), &\n                & two_body_power, cut_start, cut_distance, maxneigh)\n                    enddo\n                enddo\n            enddo\n        enddo\n    enddo\n    !$OMP END PARALLEL do\n\nend function get_ksi_displaced\n\n\nfunction get_ksi_atomic(x, na, nneigh, two_body_power, cut_start, cut_distance, verbose) result(ksi)\n\n    implicit none\n\n    ! FCHL descriptors for the training set, format (i,maxatoms,5,maxneighbors)\n    double precision, dimension(:,:,:), intent(in) :: x\n\n    ! List of numbers of atoms\n    integer, intent(in) :: na\n\n    ! Number of neighbors for each atom in each compound\n    integer, dimension(:), intent(in) :: nneigh\n\n    ! Decaying powerlaws for two-body term\n    double precision, intent(in) :: two_body_power\n\n    ! Fraction of cut_distance at which cut-off starts\n    double precision, intent(in) :: cut_start\n    double precision, intent(in) :: cut_distance\n\n    ! Whether to be verbose with output\n    logical, intent(in) :: verbose\n\n    ! Pre-computed two-body weights\n    double precision, allocatable, dimension(:,:) :: ksi\n\n    ! Internal counters\n    integer :: maxneigh, nm, i\n\n    maxneigh = maxval(nneigh)\n    nm = size(x, dim=1)\n\n    allocate(ksi(na, maxneigh))\n\n    ksi = 0.0d0\n\n    !$OMP PARALLEL DO\n    do i = 1, na\n        ksi(i, :) = get_twobody_weights(x(i,:,:), nneigh(i), &\n            & two_body_power, cut_start, cut_distance, maxneigh)\n    enddo\n    !$OMP END PARALLEL do\n    \nend function get_ksi_atomic\n\n\nsubroutine init_cosp_sinp(x, na, nneigh, three_body_power, order, cut_start, cut_distance, cosp, sinp, verbose)\n\n    implicit none\n\n    ! FCHL descriptors for the training set, format (i,maxatoms,5,maxneighbors)\n    double precision, dimension(:,:,:,:), intent(in) :: x\n\n    ! List of numbers of atoms in each molecule\n    integer, dimension(:), intent(in) :: na\n\n    ! Number of neighbors for each atom in each compound\n    integer, dimension(:,:), intent(in) :: nneigh\n\n    ! Decaying powerlaws for two-body term\n    double precision, intent(in) :: three_body_power\n    \n    integer, intent(in) :: order\n\n    ! Fraction of cut_distance at which cut-off starts\n    double precision, intent(in) :: cut_start\n    double precision, intent(in) :: cut_distance\n\n    ! Whether to be verbose with output\n    logical, intent(in) :: verbose\n\n    ! Cosine and sine terms for each atomtype\n    double precision, dimension(:,:,:,:,:), intent(out) :: cosp\n    double precision, dimension(:,:,:,:,:), intent(out) :: sinp\n\n    ! Internal counters\n    integer :: maxneigh, maxatoms, pmax, nm, a, ni, i\n\n    double precision, allocatable, dimension(:,:,:,:) :: fourier\n\n    \n    maxneigh = maxval(nneigh)\n    maxatoms = maxval(na)\n    nm = size(x, dim=1)\n\n    pmax = get_pmax(x, na)\n\n    cosp = 0.0d0\n    sinp = 0.0d0\n\n    !$OMP PARALLEL DO PRIVATE(ni, fourier) schedule(dynamic)\n    do a = 1, nm\n        ni = na(a)\n        do i = 1, ni\n\n            fourier = get_threebody_fourier(x(a,i,:,:), &\n                & nneigh(a, i), order, three_body_power, cut_start, cut_distance, pmax, order, maxneigh)\n\n            cosp(a,i,:,:,:) = fourier(1,:,:,:)\n            sinp(a,i,:,:,:) = fourier(2,:,:,:)\n\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\nend subroutine init_cosp_sinp\n\n\nsubroutine init_cosp_sinp_displaced(x, na, nneigh, three_body_power, order, cut_start, cut_distance, cosp, sinp, verbose)\n\n    implicit none\n\n    ! FCHL descriptors for the training set, format (i,maxatoms,5,maxneighbors)\n    double precision, dimension(:,:,:,:,:,:,:), intent(in) :: x\n\n    ! List of numbers of atoms in each molecule\n    integer, dimension(:), intent(in) :: na\n\n    ! Number of neighbors for each atom in each compound\n    integer, dimension(:,:,:,:,:), intent(in) :: nneigh\n\n    ! Decaying powerlaws for two-body term\n    double precision, intent(in) :: three_body_power\n    \n    integer, intent(in) :: order\n\n    ! Fraction of cut_distance at which cut-off starts\n    double precision, intent(in) :: cut_start\n    double precision, intent(in) :: cut_distance\n\n    ! Whether to be verbose with output\n    logical, intent(in) :: verbose\n\n    ! Cosine and sine terms for each atomtype\n    double precision, dimension(:,:,:,:,:,:,:) :: sinp\n    double precision, dimension(:,:,:,:,:,:,:) :: cosp\n\n    ! Internal counters\n    integer :: maxneigh, maxatoms, pmax, nm, a, ni, i, j, xyz, pm, xyz_pm\n\n    double precision, allocatable, dimension(:,:,:,:) :: fourier\n\n    integer :: ndisp\n    \n    maxneigh = maxval(nneigh)\n    maxatoms = maxval(na)\n    nm = size(x, dim=1)\n\n    ndisp = size(x, dim=3)\n\n    pmax = get_pmax_displaced(x, na)\n\n    cosp = 0.0d0\n    sinp = 0.0d0\n    \n    !$OMP PARALLEL DO PRIVATE(ni, fourier, xyz_pm) schedule(dynamic)\n    do a = 1, nm\n        ni = na(a)\n        do xyz = 1, 3\n        do pm = 1, ndisp\n        do i = 1, ni\n            do j = 1, ni\n\n                xyz_pm = ndisp*(xyz - 1) + pm\n\n                fourier = get_threebody_fourier(x(a,xyz,pm,i,j,:,:), &\n                    & nneigh(a, xyz, pm, i, j), &\n                    & order, three_body_power, cut_start, cut_distance, &\n                    & pmax, order, maxneigh)\n\n            cosp(a,xyz_pm,i,j,:,:,:) = fourier(1,:,:,:)\n            sinp(a,xyz_pm,i,j,:,:,:) = fourier(2,:,:,:)\n\n            enddo\n        enddo\n        enddo\n        enddo\n    enddo\n    !$OMP END PARALLEL do\n\nend subroutine init_cosp_sinp_displaced\n\n\nsubroutine init_cosp_sinp_atomic(x, na, nneigh, three_body_power, order, cut_start, cut_distance, cosp, sinp, verbose)\n\n    implicit none\n\n    ! FCHL descriptors for the training set, format (i,maxatoms,5,maxneighbors)\n    double precision, dimension(:,:,:), intent(in) :: x\n\n    ! List of numbers of atom\n    integer, intent(in) :: na\n\n    ! Number of neighbors for each atom\n    integer, dimension(:), intent(in) :: nneigh\n\n    ! Decaying powerlaws for two-body term\n    double precision, intent(in) :: three_body_power\n   \n    ! Fourier truncation order \n    integer, intent(in) :: order\n\n    ! Fraction of cut_distance at which cut-off starts\n    double precision, intent(in) :: cut_start\n    double precision, intent(in) :: cut_distance\n\n    ! Whether to be verbose with output\n    logical, intent(in) :: verbose\n\n    ! Cosine and sine terms for each atomtype\n    double precision, dimension(:,:,:,:), intent(out) :: cosp\n    double precision, dimension(:,:,:,:), intent(out) :: sinp\n\n    ! Internal counters\n    integer :: maxneigh, pmax, nm, i\n    \n    ! Internal temporary variable\n    double precision, allocatable, dimension(:,:,:,:) :: fourier\n    \n    maxneigh = maxval(nneigh)\n    nm = size(x, dim=1)\n\n    pmax = get_pmax_atomic(x, nneigh) \n\n    cosp = 0.0d0\n    sinp = 0.0d0\n\n    !$OMP PARALLEL DO PRIVATE(fourier)\n    do i = 1, na\n\n        fourier = get_threebody_fourier(x(i,:,:), &\n            & nneigh(i), order, three_body_power, cut_start, cut_distance, pmax, order, maxneigh)\n\n        cosp(i,:,:,:) = fourier(1,:,:,:)\n        sinp(i,:,:,:) = fourier(2,:,:,:)\n\n    enddo\n    !$OMP END PARALLEL DO\n\nend subroutine init_cosp_sinp_atomic\n\n\nfunction get_selfscalar(x, nm, na, nneigh, ksi, sinp, cosp, t_width, d_width, &\n        & cut_distance, order, pd, ang_norm2,distance_scale, angular_scale, alchemy, verbose) result(self_scalar)\n\n    implicit none\n\n    ! FCHL descriptors for the training set, format (i,maxatoms,5,maxneighbors)\n    double precision, dimension(:,:,:,:), intent(in) :: x\n    \n    ! Number of molecules molecule\n    integer, intent(in) :: nm\n\n    ! List of numbers of atoms in each molecule\n    integer, dimension(:), intent(in) :: na\n\n    ! Number of neighbors for each atom in each compound\n    integer, dimension(:,:), intent(in) :: nneigh\n    \n    ! Pre-computed two-body weights\n    double precision, dimension(:,:,:), intent(in) :: ksi\n    \n    ! Cosine and sine terms for each atomtype\n    double precision, dimension(:,:,:,:,:), intent(in) :: sinp\n    double precision, dimension(:,:,:,:,:), intent(in) :: cosp\n    \n    ! Angular Gaussian width\n    double precision, intent(in) :: t_width\n\n    ! Distance Gaussian width\n    double precision, intent(in) :: d_width\n\n    double precision, intent(in) :: cut_distance\n    \n    ! Truncation order for Fourier terms\n    integer, intent(in) :: order\n\n    ! Periodic table distance matrix\n    double precision, dimension(:,:), intent(in) :: pd\n    \n    ! Angular normalization constant\n    double precision, intent(in) :: ang_norm2\n    \n    ! Scaling for angular and distance terms\n    double precision, intent(in) :: distance_scale\n    double precision, intent(in) :: angular_scale\n\n    ! Switch alchemy on or off\n    logical, intent(in) :: alchemy\n\n    ! Whether to be verbose with output\n    logical, intent(in) :: verbose\n\n    double precision, allocatable, dimension(:,:) :: self_scalar\n\n    ! Internal counters\n    integer :: a, ni, i\n    \n    allocate(self_scalar(nm, maxval(na)))\n\n    !$OMP PARALLEL DO PRIVATE(ni)\n    do a = 1, nm\n        ni = na(a)\n        do i = 1, ni\n            self_scalar(a,i) = scalar(x(a,i,:,:), x(a,i,:,:), &\n                & nneigh(a,i), nneigh(a,i), ksi(a,i,:), ksi(a,i,:), &\n                & sinp(a,i,:,:,:), sinp(a,i,:,:,:), &\n                & cosp(a,i,:,:,:), cosp(a,i,:,:,:), &\n                & t_width, d_width, cut_distance, order, &\n                & pd, ang_norm2,distance_scale, angular_scale, alchemy)\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n    \nend function get_selfscalar\n\n\nfunction get_selfscalar_displaced(x, nm, na, nneigh, ksi, sinp, cosp, t_width, d_width, &\n        & cut_distance, order, pd, ang_norm2,distance_scale, angular_scale, alchemy, verbose) result(self_scalar)\n\n    implicit none\n\n    ! FCHL descriptors for the training set, format (i,maxatoms,5,maxneighbors)\n    double precision, dimension(:,:,:,:,:,:,:), intent(in) :: x\n    \n    ! Number of molecules molecule\n    integer, intent(in) :: nm\n\n    ! List of numbers of atoms in each molecule\n    integer, dimension(:), intent(in) :: na\n\n    ! Number of neighbors for each atom in each compound\n    integer, dimension(:,:,:,:,:), intent(in) :: nneigh\n    \n    ! Pre-computed two-body weights\n    double precision, dimension(:,:,:,:,:,:), intent(in) :: ksi\n    \n    ! Cosine and sine terms for each atomtype\n    double precision, dimension(:,:,:,:,:,:,:), intent(in) :: sinp\n    double precision, dimension(:,:,:,:,:,:,:), intent(in) :: cosp\n    \n    ! Angular Gaussian width\n    double precision, intent(in) :: t_width\n\n    ! Distance Gaussian width\n    double precision, intent(in) :: d_width\n\n    double precision, intent(in) :: cut_distance\n    \n    ! Truncation order for Fourier terms\n    integer, intent(in) :: order\n\n    ! Periodic table distance matrix\n    double precision, dimension(:,:), intent(in) :: pd\n    \n    ! Angular normalization constant\n    double precision, intent(in) :: ang_norm2\n    \n    ! Scaling for angular and distance terms\n    double precision, intent(in) :: distance_scale\n    double precision, intent(in) :: angular_scale\n\n    ! Switch alchemy on or off\n    logical, intent(in) :: alchemy\n\n    ! Whether to be verbose with output\n    logical, intent(in) :: verbose\n\n    double precision, allocatable, dimension(:,:,:,:,:) :: self_scalar\n\n    ! Internal counters\n    integer :: a, ni, i, j, pm, xyz, xyz_pm, ndisp\n \n    ndisp = size(x, dim=3)\n    allocate(self_scalar(nm, 3, ndisp, maxval(na), maxval(na)))\n    self_scalar = 0.0d0\n\n    !$OMP PARALLEL DO PRIVATE(ni, xyz_pm) schedule(dynamic)\n    do a = 1, nm\n        ni = na(a)\n        do xyz = 1, 3\n        do pm = 1, ndisp\n        do i = 1, ni\n            do j = 1, ni\n                \n            ! z_pm = 2*xyz + pm - 2\n            xyz_pm = ndisp*(xyz - 1) + pm\n\n            self_scalar(a,xyz,pm,i,j) = scalar(x(a,xyz,pm,i,j,:,:), x(a,xyz,pm,i,j,:,:), &\n                & nneigh(a,xyz,pm,i,j), nneigh(a,xyz,pm,i,j), &\n                & ksi(a,xyz,pm,i,j,:), ksi(a,xyz,pm,i,j,:), &\n                & sinp(a,xyz_pm,i,j,:,:,:), sinp(a,xyz_pm,i,j,:,:,:), &\n                & cosp(a,xyz_pm,i,j,:,:,:), cosp(a,xyz_pm,i,j,:,:,:), &\n                & t_width, d_width, cut_distance, order, &\n                & pd, ang_norm2,distance_scale, angular_scale, alchemy)\n            enddo\n        enddo\n        enddo\n        enddo\n    enddo\n    !$OMP END PARALLEL do\n   \nend function get_selfscalar_displaced\n\n\n\nfunction get_ksi_ef(x, na, nneigh, two_body_power, cut_start, cut_distance, ef_scale, df, verbose) result(ksi)\n\n    implicit none\n\n    ! FCHL descriptors for the training set, format (i,maxatoms,5,maxneighbors)\n    double precision, dimension(:,:,:,:), intent(in) :: x\n\n    ! List of numbers of atoms in each molecule\n    integer, dimension(:), intent(in) :: na\n\n    ! Number of neighbors for each atom in each compound\n    integer, dimension(:,:), intent(in) :: nneigh\n\n    ! Decaying powerlaws for two-body term\n    double precision, intent(in) :: two_body_power\n\n    ! Fraction of cut_distance at which cut-off starts\n    double precision, intent(in) :: cut_start\n    double precision, intent(in) :: cut_distance\n    \n    ! Electric field displacement\n    double precision, intent(in) :: ef_scale\n    double precision, intent(in) :: df\n\n    ! Display output\n    logical, intent(in) :: verbose\n\n    ! Pre-computed two-body weights\n    double precision, allocatable, dimension(:,:,:,:,:) :: ksi\n\n    ! Internal counters\n    integer :: maxneigh, maxatoms, nm, a, ni, i, xyz, pm\n\n    ! Electric field\n    double precision, dimension(3) :: field\n\n    maxneigh = maxval(nneigh)\n    maxatoms = maxval(na)\n    nm = size(x, dim=1)\n\n    allocate(ksi(nm, 3, 2, maxatoms, maxneigh))\n    \n    ksi = 0.0d0\n\n    !$OMP PARALLEL DO PRIVATE(ni, field)\n    do a = 1, nm\n        ni = na(a)\n        do xyz = 1, 3\n            do pm = 1, 2\n               \n                field = 0.0d0\n                field(xyz) = (pm - 1.5d0)*2.0d0  * df\n\n                ! write(*,*) xyz, pm, field\n\n                do i = 1, ni\n\n                    ksi(a, xyz, pm, i, :) = get_twobody_weights_ef(x(a,i,:,:), field, nneigh(a, i), &\n                        & two_body_power, cut_start, cut_distance, maxneigh, ef_scale)\n\n                enddo\n            enddo\n        enddo\n    enddo\n    !$OMP END PARALLEL do\n    \nend function get_ksi_ef\n\n\nfunction get_ksi_ef_field(x, na, nneigh, two_body_power, cut_start, cut_distance, fields, ef_scale, verbose) result(ksi)\n\n    implicit none\n\n    ! FCHL descriptors for the training set, format (i,maxatoms,5,maxneighbors)\n    double precision, dimension(:,:,:,:), intent(in) :: x\n\n    ! List of numbers of atoms in each molecule\n    integer, dimension(:), intent(in) :: na\n\n    ! Number of neighbors for each atom in each compound\n    integer, dimension(:,:), intent(in) :: nneigh\n\n    ! Decaying powerlaws for two-body term\n    double precision, intent(in) :: two_body_power\n\n    ! Fraction of cut_distance at which cut-off starts\n    double precision, intent(in) :: cut_start\n    double precision, intent(in) :: cut_distance\n    \n    ! Electric fields for each representation\n    double precision, dimension(:,:), intent(in) :: fields\n\n    ! Display output\n    logical, intent(in) :: verbose\n\n    ! Pre-computed two-body weights\n    double precision, allocatable, dimension(:,:,:) :: ksi\n\n    ! Internal counters\n    integer :: maxneigh, maxatoms, nm, a, ni, i\n    \n    double precision, intent(in) :: ef_scale\n    \n    ! Electric field displacement\n    ! double precision, intent(in) :: df\n\n    maxneigh = maxval(nneigh)\n    maxatoms = maxval(na)\n    nm = size(x, dim=1)\n\n    allocate(ksi(nm, maxatoms, maxneigh))\n    \n    ksi = 0.0d0\n\n    !$OMP PARALLEL DO PRIVATE(ni)\n    do a = 1, nm\n        ni = na(a)\n                \n        do i = 1, ni\n\n            ksi(a, i, :) = get_twobody_weights_ef(x(a,i,:,:), fields(a,:), nneigh(a, i), &\n                & two_body_power, cut_start, cut_distance, maxneigh, ef_scale)\n        enddo\n\n    enddo\n    !$OMP END PARALLEL do\n    \nend function get_ksi_ef_field\n\nsubroutine init_cosp_sinp_ef(x, na, nneigh, three_body_power, order, cut_start, cut_distance, &\n       & cosp, sinp, ef_scale, df, verbose)\n\n    implicit none\n\n    ! FCHL descriptors for the training set, format (i,maxatoms,5,maxneighbors)\n    double precision, dimension(:,:,:,:), intent(in) :: x\n\n    ! List of numbers of atoms in each molecule\n    integer, dimension(:), intent(in) :: na\n\n    ! Number of neighbors for each atom in each compound\n    integer, dimension(:,:), intent(in) :: nneigh\n\n    ! Decaying powerlaws for two-body term\n    double precision, intent(in) :: three_body_power\n    \n    integer, intent(in) :: order\n\n    ! Fraction of cut_distance at which cut-off starts\n    double precision, intent(in) :: cut_start\n    double precision, intent(in) :: cut_distance\n    double precision, intent(in) :: ef_scale\n    \n    ! Electric field displacement\n    double precision, intent(in) :: df\n\n    ! Cosine and sine terms for each atomtype\n    double precision, dimension(:,:,:,:,:,:,:), intent(out) :: cosp\n    double precision, dimension(:,:,:,:,:,:,:), intent(out) :: sinp\n\n    ! Display output\n    logical, intent(in) :: verbose\n\n    ! Internal counters\n    integer :: maxneigh, maxatoms, pmax, nm, a, ni, i\n\n    double precision, allocatable, dimension(:,:,:,:) :: fourier\n    \n    ! Internal counters\n    integer :: xyz, pm\n\n    ! Electric field\n    double precision, dimension(3) :: field\n    \n    maxneigh = maxval(nneigh)\n    maxatoms = maxval(na)\n    nm = size(x, dim=1)\n\n    pmax = get_pmax(x, na)\n\n    cosp = 0.0d0\n    sinp = 0.0d0\n\n    !$OMP PARALLEL DO PRIVATE(ni, fourier, field) schedule(dynamic)\n    do a = 1, nm\n        ni = na(a)\n        do xyz = 1, 3\n            do pm = 1, 2\n               \n                field = 0.0d0\n                field(xyz) = (pm - 1.5d0) * 2.0d0  * df\n\n                do i = 1, ni\n\n                    fourier = get_threebody_fourier_ef(x(a,i,:,:), field, &\n                    & nneigh(a, i), order, three_body_power, cut_start, cut_distance, pmax, order, maxneigh, ef_scale)\n\n                    cosp(a,xyz,pm,i,:,:,:) = fourier(1,:,:,:)\n                    sinp(a,xyz,pm,i,:,:,:) = fourier(2,:,:,:)\n\n                enddo\n            enddo\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\nend subroutine init_cosp_sinp_ef\n\n\nsubroutine init_cosp_sinp_ef_field(x, na, nneigh, three_body_power, &\n        & order, cut_start, cut_distance, cosp, sinp, fields, ef_scale, verbose)\n\n    implicit none\n\n    ! FCHL descriptors for the training set, format (i,maxatoms,5,maxneighbors)\n    double precision, dimension(:,:,:,:), intent(in) :: x\n\n    ! List of numbers of atoms in each molecule\n    integer, dimension(:), intent(in) :: na\n\n    ! Number of neighbors for each atom in each compound\n    integer, dimension(:,:), intent(in) :: nneigh\n\n    ! Decaying powerlaws for two-body term\n    double precision, intent(in) :: three_body_power\n    \n    integer, intent(in) :: order\n\n    ! Fraction of cut_distance at which cut-off starts\n    double precision, intent(in) :: cut_start\n    double precision, intent(in) :: cut_distance\n    double precision, intent(in) :: ef_scale\n    \n    ! Electric field displacement\n    ! double precision, intent(in) :: df\n\n    ! Display output\n    logical, intent(in) :: verbose\n\n    ! Cosine and sine terms for each atomtype\n    double precision, dimension(:,:,:,:,:), intent(out) :: cosp\n    double precision, dimension(:,:,:,:,:), intent(out) :: sinp\n\n    ! Electric fields for each representation\n    double precision, dimension(:,:), intent(in) :: fields\n\n    ! Internal counters\n    integer :: maxneigh, maxatoms, pmax, nm, a, ni, i\n\n    double precision, allocatable, dimension(:,:,:,:) :: fourier\n    \n    maxneigh = maxval(nneigh)\n    maxatoms = maxval(na)\n    nm = size(x, dim=1)\n\n    pmax = get_pmax(x, na)\n\n    cosp = 0.0d0\n    sinp = 0.0d0\n\n    !$OMP PARALLEL DO PRIVATE(ni, fourier) schedule(dynamic)\n    do a = 1, nm\n\n        ni = na(a)\n\n        do i = 1, ni\n\n            fourier = get_threebody_fourier_ef(x(a,i,:,:), fields(a,:), &\n            & nneigh(a, i), order, three_body_power, cut_start, cut_distance, pmax, order, maxneigh, ef_scale)\n\n            cosp(a,i,:,:,:) = fourier(1,:,:,:)\n            sinp(a,i,:,:,:) = fourier(2,:,:,:)\n        enddo\n\n    enddo\n    !$OMP END PARALLEL DO\n\nend subroutine init_cosp_sinp_ef_field\n\n\n! Calculate the Fourier terms for the FCHL three-body expansion\nfunction get_threebody_fourier_ef(x, field, neighbors, order, power, cut_start, cut_distance, &\n    & dim1, dim2, dim3, ef_scale) result(fourier)\n\n    implicit none\n\n    ! Input representation, dimension=(5,n).\n    double precision, dimension(:,:), intent(in) :: x\n\n    double precision, dimension(3), intent(in) :: field\n\n    ! Number of neighboring atoms to iterate over.\n    integer, intent(in) :: neighbors\n\n    ! Fourier-expansion order.\n    integer, intent(in) :: order\n\n    ! Power law\n    double precision, intent(in) :: power\n\n    ! Lower limit of damping function\n    double precision, intent(in) :: cut_start\n\n    ! Upper limit of damping function\n    double precision, intent(in) :: cut_distance\n    \n    double precision, intent(in) :: ef_scale\n\n    ! Dimensions or the output array.\n    integer, intent(in) :: dim1, dim2, dim3\n\n    ! dim(1,:,:,:) are cos terms, dim(2,:,:,:) are sine terms.\n    double precision, dimension(2,dim1,dim2,dim3) :: fourier\n\n    ! Pi at double precision.\n    double precision, parameter :: pi = 4.0d0 * atan(1.0d0)\n\n    ! Internal counters.\n    integer :: j, k, m\n\n    ! Indexes for the periodic-table distance matrix.\n    integer :: pj, pk\n\n    ! Angle between atoms for the three-body term.\n    double precision :: theta\n\n    ! Three-body weight\n    double precision :: ksi3\n\n    ! Temporary variables for cos and sine Fourier terms.\n    double precision :: cos_m, sin_m\n\n    fourier = 0.0d0\n\n    do j = 2, neighbors\n        do k = j+1, neighbors\n\n            ksi3 = calc_ksi3_ef(X(:,:), field, j, k, neighbors, power, cut_start, cut_distance, ef_scale)\n            theta = calc_angle(x(3:5, j), x(3:5, 1), x(3:5, k))\n\n            pj =  int(x(2,k))\n            pk =  int(x(2,j))\n\n            do m = 1, order\n\n                cos_m = (cos(m * theta) - cos((theta + pi) * m))*ksi3\n                sin_m = (sin(m * theta) - sin((theta + pi) * m))*ksi3\n\n                fourier(1, pj, m, j) = fourier(1, pj, m, j) + cos_m\n                fourier(2, pj, m, j) = fourier(2, pj, m, j) + sin_m\n\n                fourier(1, pk, m, k) = fourier(1, pk, m, k) + cos_m\n                fourier(2, pk, m, k) = fourier(2, pk, m, k) + sin_m\n\n            enddo\n\n        enddo\n    enddo\n\n    return\n\nend function get_threebody_fourier_ef\n\n\nfunction calc_ksi3_ef(X, field, j, k, neighbors, power, cut_start, cut_distance, ef_scale) result(ksi3)\n\n    implicit none\n\n    double precision, dimension(:,:), intent(in) :: X\n    \n\n    double precision, dimension(3), intent(in) :: field\n\n    integer, intent(in) :: j\n    integer, intent(in) :: k\n    \n    ! Number of neighboring atoms to iterate over.\n    integer, intent(in) :: neighbors\n    \n    double precision, intent(in) :: power\n    double precision, intent(in) :: cut_start\n    double precision, intent(in) :: cut_distance\n    double precision, intent(in) :: ef_scale\n\n    double precision :: cos_i, cos_j, cos_k\n    double precision :: di, dj, dk\n\n    double precision :: ksi3\n    double precision :: cut\n\n    ! Center of nuclear charge\n    double precision, dimension(3) :: coz\n    double precision, dimension(3) :: dipole\n    \n    double precision :: total_charge\n\n    integer :: i\n    ! coz\n    ! dipole\n\n    cos_i = calc_cos_angle(x(3:5, k), x(3:5, 1), x(3:5, j))\n    cos_j = calc_cos_angle(x(3:5, j), x(3:5, k), x(3:5, 1))\n    cos_k = calc_cos_angle(x(3:5, 1), x(3:5, j), x(3:5, k))\n\n    dk = x(1, j)\n    dj = x(1, k)\n    di = norm2(x(3:5, j) - x(3:5, k))\n\n\n    cut = cut_function(dk, cut_start, cut_distance) * &\n        & cut_function(dj, cut_start, cut_distance) * &\n        & cut_function(di, cut_start, cut_distance)\n    \n\n    total_charge = 0.0d0\n\n    coz = 0.0d0\n\n    do i = 1, neighbors\n        coz = coz + x(3:5, i) * x(2, i)\n        total_charge = total_charge + x(2, i)\n    enddo\n\n    coz = coz / total_charge\n\n    dipole = (x(3:5, 1) - coz) * x(6, 1) + (x(3:5, j) - coz) * x(6, j) &\n         & + (x(3:5, k) - coz) * x(6, k)\n\n    ! ksi3 = cut * (1.0d0 + 3.0d0 * cos_i*cos_j*cos_k) / (di * dj * dk)**power\n\n    ksi3 = cut * ( (1.0d0 + 3.0d0 * cos_i*cos_j*cos_k) / (di * dj * dk)**power &\n       & + ef_scale * dot_product(dipole, field) )\n    \n    ! ksi3 = cut * dot_product(dipole, field)\n\nend function calc_ksi3_ef\n\nfunction get_twobody_weights_ef(x, field, neighbors, power, cut_start, cut_distance, dim1, ef_scale) result(ksi)\n\n    implicit none\n\n    double precision, dimension(:,:), intent(in) :: x\n    double precision, dimension(3), intent(in) :: field\n    integer, intent(in) :: neighbors\n    double precision, intent(in) :: power\n    double precision, intent(in) :: cut_start\n    double precision, intent(in) :: cut_distance\n    double precision, intent(in) :: ef_scale\n    integer, intent(in) :: dim1\n\n    double precision, dimension(dim1) :: ksi\n    \n    ! Electric field displacement\n    ! double precision, intent(in) :: df\n\n    integer :: i\n\n    double precision, dimension(3) :: dipole\n\n    ! Center of nuclear charge\n    double precision, dimension(3) :: coz\n    double precision :: total_charge\n\n    ksi = 0.0d0\n   \n    coz = 0.0d0\n    total_charge = 0.0d0\n    do i = 1, neighbors\n        coz = coz + x(3:5, i) * x(2, i)\n        total_charge = total_charge + x(2, i)\n    enddo\n\n    coz = coz / total_charge\n\n    do i = 2, neighbors\n\n        dipole = (x(3:5, 1) - coz) * x(6, 1) + (x(3:5, i) - coz) * x(6, i)\n\n        ksi(i) = cut_function(x(1, i), cut_start, cut_distance) & \n            & * (1.0d0/ x(1, i)**power + ef_scale * dot_product(dipole, field))\n\n        ! ksi(i) = cut_function(x(1, i), cut_start, cut_distance) & \n        !     & * (dot_product(dipole, field))\n\n    enddo\n\nend function get_twobody_weights_ef\n\n\n! Code for polarization\n! function get_twobody_weights_pol(x, field, neighbors, power, cut_start, cut_distance, dim1, ef_scale, qidx, df) result(ksi)\n! \n!     implicit none\n! \n!     double precision, dimension(:,:), intent(in) :: x\n!     double precision, dimension(3), intent(in) :: field\n!     integer, intent(in) :: neighbors\n!     double precision, intent(in) :: power\n!     double precision, intent(in) :: cut_start\n!     double precision, intent(in) :: cut_distance\n!     double precision, intent(in) :: ef_scale\n!     integer, intent(in) :: dim1\n!     \n!     integer, intent(in) :: qidx \n! \n!     ! Electric field displacement\n!     double precision, intent(in) :: df\n! \n!     double precision, dimension(dim1) :: ksi\n!     \n! \n!     integer :: i\n! \n!     double precision, dimension(3) :: dipole\n! \n!     ! Center of nuclear charge\n!     double precision, dimension(3) :: coz\n!     double precision :: total_charge\n! \n!     ksi = 0.0d0\n!    \n!     coz = 0.0d0\n!     total_charge = 0.0d0\n!     do i = 1, neighbors\n!         coz = coz + x(3:5, i) * x(2, i)\n!         total_charge = total_charge + x(2, i)\n!     enddo\n! \n!     coz = coz / total_charge\n! \n!     write(*,*) \"SHAPE\", size(x, dim=1), size(x, dim=2)\n!     do i = 2, neighbors\n! \n!         write(*,*) i, qidx, x(qidx + 5, 1),  x(qidx + 5, i), sum(x(qidx + 5, :))\n! \n!         dipole = (x(3:5, 1) - coz) * x(qidx + 5, 1) + (x(3:5, i) - coz) * x(qidx + 5, i)\n! \n!         ! ksi(i) = cut_function(x(1, i), cut_start, cut_distance) & \n!         !     & * (1.0d0/ x(1, i)**power + ef_scale * dot_product(dipole, field))\n! \n!         ksi(i) = cut_function(x(1, i), cut_start, cut_distance) & \n!             & * (dot_product(dipole, field))\n! \n!     enddo\n! \n! end function get_twobody_weights_pol\n! \n! function get_ksi_pol(x, na, nneigh, two_body_power, cut_start, cut_distance, ef_scale, df) result(ksi)\n! \n!     use omp_lib, only: omp_get_wtime\n! \n!     implicit none\n! \n!     ! FCHL descriptors for the training set, format (i,maxatoms,5,maxneighbors)\n!     double precision, dimension(:,:,:,:), intent(in) :: x\n! \n!     ! List of numbers of atoms in each molecule\n!     integer, dimension(:), intent(in) :: na\n! \n!     ! Number of neighbors for each atom in each compound\n!     integer, dimension(:,:), intent(in) :: nneigh\n! \n!     ! Decaying powerlaws for two-body term\n!     double precision, intent(in) :: two_body_power\n! \n!     ! Fraction of cut_distance at which cut-off starts\n!     double precision, intent(in) :: cut_start\n!     double precision, intent(in) :: cut_distance\n!     \n!     ! Electric field displacement\n!     double precision, intent(in) :: ef_scale\n!     double precision, intent(in) :: df\n! \n!     ! Pre-computed two-body weights\n!     double precision, allocatable, dimension(:,:,:,:) :: ksi\n! \n!     ! Internal counters\n!     integer :: maxneigh, maxatoms, nm, a, ni, i, xyz\n! \n!     ! Electric field\n!     double precision, dimension(3) :: field\n!     \n!     double precision :: t_start, t_end\n! \n!     write (*,\"(A)\", advance=\"no\") \"TWO-BODY TERMS POLARIZABLE\"\n!     t_start = omp_get_wtime()\n! \n!     maxneigh = maxval(nneigh)\n!     maxatoms = maxval(na)\n!     nm = size(x, dim=1)\n! \n!     allocate(ksi(nm, 19, maxatoms, maxneigh))\n!     \n!     ksi = 0.0d0\n! \n!     !  !$OMP PARALLEL DO PRIVATE(ni, field)\n!     do a = 1, nm\n!         ni = na(a)\n!         do xyz = 1, 19\n!                \n!             field(1) = field_displacement(xyz,1) * df\n!             field(2) = field_displacement(xyz,2) * df\n!             field(3) = field_displacement(xyz,3) * df\n! \n!             do i = 1, ni\n! \n!                 ksi(a, xyz, i, :) = get_twobody_weights_pol(x(a,i,:,:), field, nneigh(a, i), &\n!                     & two_body_power, cut_start, cut_distance, maxneigh, ef_scale, xyz, df)\n! \n!             enddo\n!         enddo\n!     enddo\n!     ! !$OMP END PARALLEL do\n!     \n!     t_end = omp_get_wtime()\n!     write (*,\"(A,F12.4,A)\") \"              Time = \", t_end - t_start, \" s\"\n! \n! end function get_ksi_pol\n! \n! subroutine init_cosp_sinp_pol(x, na, nneigh, three_body_power, order, cut_start, cut_distance, cosp, sinp, ef_scale, df)\n! \n!     use omp_lib, only: omp_get_wtime\n! \n!     implicit none\n! \n!     ! FCHL descriptors for the training set, format (i,maxatoms,5,maxneighbors)\n!     double precision, dimension(:,:,:,:), intent(in) :: x\n! \n!     ! List of numbers of atoms in each molecule\n!     integer, dimension(:), intent(in) :: na\n! \n!     ! Number of neighbors for each atom in each compound\n!     integer, dimension(:,:), intent(in) :: nneigh\n! \n!     ! Decaying powerlaws for two-body term\n!     double precision, intent(in) :: three_body_power\n!     \n!     integer, intent(in) :: order\n! \n!     ! Fraction of cut_distance at which cut-off starts\n!     double precision, intent(in) :: cut_start\n!     double precision, intent(in) :: cut_distance\n!     double precision, intent(in) :: ef_scale\n!     \n!     ! Electric field displacement\n!     double precision, intent(in) :: df\n! \n!     ! Cosine and sine terms for each atomtype\n!     double precision, dimension(:,:,:,:,:,:), intent(out) :: cosp\n!     double precision, dimension(:,:,:,:,:,:), intent(out) :: sinp\n! \n! \n!     ! Internal counters\n!     integer :: maxneigh, maxatoms, pmax, nm, a, ni, i\n! \n!     double precision, allocatable, dimension(:,:,:,:) :: fourier\n!     \n!     double precision :: t_start, t_end\n!     \n!     ! Internal counters\n!     integer :: xyz\n! \n!     ! Electric field\n!     double precision, dimension(3) :: field\n!     \n!     write (*,\"(A)\", advance=\"no\") \"THREE-BODY TERMS POLARIZABLE\"\n!     t_start = omp_get_wtime()\n!     \n!     maxneigh = maxval(nneigh)\n!     maxatoms = maxval(na)\n!     nm = size(x, dim=1)\n! \n!     pmax = get_pmax(x, na)\n! \n!     cosp = 0.0d0\n!     sinp = 0.0d0\n! \n!     ! !$OMP PARALLEL DO PRIVATE(ni, fourier, field) schedule(dynamic)\n!     do a = 1, nm\n!         ni = na(a)\n!         do xyz = 1, 19\n!                \n!             field(1) = field_displacement(xyz,1) * df\n!             field(2) = field_displacement(xyz,2) * df\n!             field(3) = field_displacement(xyz,3) * df\n!             ! write(*,*) xyz, field_displacement(xyz,:), field\n! \n!             do i = 1, ni\n! \n!                 fourier = get_threebody_fourier_ef(x(a,i,:,:), field, &\n!                 & nneigh(a, i), order, three_body_power, cut_start, cut_distance, pmax, order, maxneigh, ef_scale)\n! \n!                 cosp(a,xyz,i,:,:,:) = fourier(1,:,:,:)\n!                 sinp(a,xyz,i,:,:,:) = fourier(2,:,:,:)\n!             \n!             enddo\n!         enddo\n!     enddo\n!     ! !$OMP END PARALLEL DO\n! \n!     t_end = omp_get_wtime()\n!     write (*,\"(A,F12.4,A)\") \"            Time = \", t_end - t_start, \" s\"\n! \n! end subroutine init_cosp_sinp_pol\n\nfunction get_twobody_weights_ef_field(x, field, neighbors, power, cut_start, cut_distance, dim1, ef_scale) result(ksi)\n\n    implicit none\n\n    double precision, dimension(:,:), intent(in) :: x\n    double precision, dimension(3), intent(in) :: field\n    integer, intent(in) :: neighbors\n    double precision, intent(in) :: power\n    double precision, intent(in) :: cut_start\n    double precision, intent(in) :: cut_distance\n    double precision, intent(in) :: ef_scale\n    integer, intent(in) :: dim1\n\n    double precision, dimension(dim1) :: ksi\n    \n    ! Electric field displacement\n    ! double precision, intent(in) :: df\n\n    integer :: i\n\n    double precision, dimension(3) :: dipole\n\n    ! Center of nuclear charge\n    double precision, dimension(3) :: coz\n    double precision :: total_charge\n\n    ksi = 0.0d0\n   \n    coz = 0.0d0\n    total_charge = 0.0d0\n    do i = 1, neighbors\n        coz = coz + x(3:5, i) * x(2, i)\n        total_charge = total_charge + x(2, i)\n    enddo\n\n    coz = coz / total_charge\n\n    do i = 2, neighbors\n\n        dipole = (x(3:5, 1) - coz) * x(6, 1) + (x(3:5, i) - coz) * x(6, i)\n\n        ksi(i) = cut_function(x(1, i), cut_start, cut_distance) & \n            & * (1.0d0/ x(1, i)**power + ef_scale * dot_product(dipole, field))\n\n    enddo\n\nend function get_twobody_weights_ef_field\n\nend module ffchl_module\n\n"
  },
  {
    "path": "qml/fchl/ffchl_scalar_kernels.f90",
    "content": "subroutine fget_kernels_fchl(x1, x2, verbose, n1, n2, nneigh1, nneigh2, nm1, nm2, nsigmas, &\n       & t_width, d_width, cut_start, cut_distance, order, pd, &\n       & distance_scale, angular_scale, alchemy, two_body_power, three_body_power, &\n       & kernel_idx, parameters, kernels)\n\n    use ffchl_module, only: scalar, get_angular_norm2, get_pmax, get_ksi, init_cosp_sinp, get_selfscalar\n    \n    use ffchl_kernels, only: kernel\n\n    implicit none\n\n    ! fchl descriptors for the training set, format (i,maxatoms,5,maxneighbors)\n    double precision, dimension(:,:,:,:), intent(in) :: x1\n    double precision, dimension(:,:,:,:), intent(in) :: x2\n\n    ! Whether to be verbose with output\n    logical, intent(in) :: verbose\n\n    ! List of numbers of atoms in each molecule\n    integer, dimension(:), intent(in) :: n1\n    integer, dimension(:), intent(in) :: n2\n    \n    ! Number of molecules\n    integer, intent(in) :: nm1\n    integer, intent(in) :: nm2\n\n    ! Number of sigmas\n    integer, intent(in) :: nsigmas\n\n    ! Number of neighbors for each atom in each compound\n    integer, dimension(:,:), intent(in) :: nneigh1\n    integer, dimension(:,:), intent(in) :: nneigh2\n\n    ! Angular Gaussian width\n    double precision, intent(in) :: t_width\n\n    ! Distance Gaussian width\n    double precision, intent(in) :: d_width\n\n    ! Fraction of cut_distance at which cut-off starts\n    double precision, intent(in) :: cut_start\n    double precision, intent(in) :: cut_distance\n    \n    ! Truncation order for Fourier terms\n    integer, intent(in) :: order\n\n    ! Periodic table distance matrix\n    double precision, dimension(:,:), intent(in) :: pd\n\n    ! Scaling for angular and distance terms\n    double precision, intent(in) :: distance_scale\n    double precision, intent(in) :: angular_scale\n\n    ! Switch alchemy on or off\n    logical, intent(in) :: alchemy\n\n    ! Decaying power laws for two- and three-body terms\n    double precision, intent(in) :: two_body_power\n    double precision, intent(in) :: three_body_power\n\n    ! Kernel ID and corresponding parameters\n    integer, intent(in) :: kernel_idx\n    double precision, dimension(:,:), intent(in) :: parameters\n\n    ! Resulting alpha vector\n    double precision, dimension(nsigmas,nm1,nm2), intent(out) :: kernels\n\n    ! Internal counters\n    integer :: i, j\n    integer :: ni, nj\n    integer :: a, b\n\n    ! Temporary variables necessary for parallelization\n    double precision :: s12\n\n    ! Pre-computed terms in the full distance matrix\n    double precision, allocatable, dimension(:,:) :: self_scalar1\n    double precision, allocatable, dimension(:,:) :: self_scalar2\n\n    ! Pre-computed two-body weights\n    double precision, allocatable, dimension(:,:,:) :: ksi1\n    double precision, allocatable, dimension(:,:,:) :: ksi2\n\n    ! Pre-computed terms for the Fourier expansion of the three-body term\n    double precision, allocatable, dimension(:,:,:,:,:) :: sinp1\n    double precision, allocatable, dimension(:,:,:,:,:) :: sinp2\n    double precision, allocatable, dimension(:,:,:,:,:) :: cosp1\n    double precision, allocatable, dimension(:,:,:,:,:) :: cosp2\n\n    ! Max index in the periodic table\n    integer :: pmax1\n    integer :: pmax2\n\n    ! Angular normalization constant\n    double precision :: ang_norm2\n   \n    ! Max number of neighbors \n    integer :: maxneigh1\n    integer :: maxneigh2\n    \n    kernels(:,:,:) = 0.0d0\n\n    ! Get max number of neighbors\n    maxneigh1 = maxval(nneigh1)\n    maxneigh2 = maxval(nneigh2)\n\n    ! Calculate angular normalization constant\n    ang_norm2 = get_angular_norm2(t_width)\n\n    ! pmax = max nuclear charge\n    pmax1 = get_pmax(x1, n1)\n    pmax2 = get_pmax(x2, n2)\n\n    ! Get two-body weight function\n    ksi1 = get_ksi(x1, n1, nneigh1, two_body_power, cut_start, cut_distance, verbose)\n    ksi2 = get_ksi(x2, n2, nneigh2, two_body_power, cut_start, cut_distance, verbose)\n\n    ! Allocate three-body Fourier terms\n    allocate(cosp1(nm1, maxval(n1), pmax1, order, maxneigh1))\n    allocate(sinp1(nm1, maxval(n1), pmax1, order, maxneigh1))\n\n    ! Initialize and pre-calculate three-body Fourier terms\n    call init_cosp_sinp(x1, n1, nneigh1, three_body_power, order, cut_start,  cut_distance, &\n        & cosp1,sinp1, verbose)\n\n    ! Allocate three-body Fourier terms\n    allocate(cosp2(nm2, maxval(n2), pmax2, order, maxneigh2))\n    allocate(sinp2(nm2, maxval(n2), pmax2, order, maxneigh2))\n    \n    ! Initialize and pre-calculate three-body Fourier terms\n    call init_cosp_sinp(x2, n2, nneigh2, three_body_power, order, cut_start, cut_distance, &\n        & cosp2,sinp2, verbose)\n\n    ! Pre-calculate self-scalar terms \n    self_scalar1 = get_selfscalar(x1, nm1, n1, nneigh1, ksi1, sinp1, cosp1, t_width, d_width, &\n         & cut_distance, order, pd, ang_norm2,distance_scale, angular_scale, alchemy, verbose)\n\n    ! Pre-calculate self-scalar terms \n    self_scalar2 = get_selfscalar(x2, nm2, n2, nneigh2, ksi2, sinp2, cosp2, t_width, d_width, &\n         & cut_distance, order, pd, ang_norm2,distance_scale, angular_scale, alchemy, verbose)\n    \n    !$OMP PARALLEL DO schedule(dynamic) PRIVATE(s12,ni,nj)\n    do b = 1, nm2\n        nj = n2(b)\n        do a = 1, nm1\n            ni = n1(a)\n\n            do i = 1, ni\n                do j = 1, nj\n\n                    s12 = scalar(x1(a,i,:,:), x2(b,j,:,:), &\n                        & nneigh1(a,i), nneigh2(b,j), ksi1(a,i,:), ksi2(b,j,:), &\n                        & sinp1(a,i,:,:,:), sinp2(b,j,:,:,:), &\n                        & cosp1(a,i,:,:,:), cosp2(b,j,:,:,:), &\n                        & t_width, d_width, cut_distance, order, &\n                        & pd, ang_norm2, distance_scale, angular_scale, alchemy)\n\n                    kernels(:, a, b) = kernels(:, a, b) &\n                        & + kernel(self_scalar1(a,i),  self_scalar2(b,j), s12, &\n                        & kernel_idx, parameters)\n                    \n                enddo\n            enddo\n\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    deallocate(self_scalar1)\n    deallocate(self_scalar2)\n    deallocate(ksi1)\n    deallocate(ksi2)\n    deallocate(cosp1)\n    deallocate(cosp2)\n    deallocate(sinp1)\n    deallocate(sinp2)\n\nend subroutine fget_kernels_fchl\n\n\nsubroutine fget_symmetric_kernels_fchl(x1, verbose, n1, nneigh1, nm1, nsigmas, &\n       & t_width, d_width, cut_start, cut_distance, order, pd, &\n       & distance_scale, angular_scale, alchemy, two_body_power, three_body_power, &\n       & kernel_idx, parameters, kernels)\n\n    use ffchl_module, only: scalar, get_angular_norm2, get_pmax, get_ksi, init_cosp_sinp, get_selfscalar\n    \n    use ffchl_kernels, only: kernel\n\n    implicit none\n\n    ! FCHL descriptors for the training set, format (i,j_1,5,m_1)\n    double precision, dimension(:,:,:,:), intent(in) :: x1\n\n    ! Whether to be verbose with output\n    logical, intent(in) :: verbose\n\n    ! List of numbers of atoms in each molecule\n    integer, dimension(:), intent(in) :: n1\n\n    ! Number of neighbors for each atom in each compound\n    integer, dimension(:,:), intent(in) :: nneigh1\n\n    ! Number of molecules\n    integer, intent(in) :: nm1\n\n    ! Number of sigmas\n    integer, intent(in) :: nsigmas\n\n    double precision, intent(in) :: two_body_power\n    double precision, intent(in) :: three_body_power\n\n    double precision, intent(in) :: t_width\n    double precision, intent(in) :: d_width\n    double precision, intent(in) :: cut_start\n    double precision, intent(in) :: cut_distance\n    integer, intent(in) :: order\n    double precision, intent(in) :: distance_scale\n    double precision, intent(in) :: angular_scale\n\n    logical, intent(in) :: alchemy\n    double precision, dimension(:,:), intent(in) :: pd\n\n    ! Resulting alpha vector\n    double precision, dimension(nsigmas,nm1,nm1), intent(out) :: kernels\n\n    ! Internal counters\n    integer :: i, j, ni, nj\n    integer :: a, b\n\n    ! Temporary variables necessary for parallelization\n    double precision :: s12\n\n    ! Pre-computed terms in the full distance matrix\n    double precision, allocatable, dimension(:,:) :: self_scalar1\n\n    ! Pre-computed terms\n    double precision, allocatable, dimension(:,:,:) :: ksi1\n\n    double precision, allocatable, dimension(:,:,:,:,:) :: sinp1\n    double precision, allocatable, dimension(:,:,:,:,:) :: cosp1\n\n    integer, intent(in) :: kernel_idx\n    double precision, dimension(:,:), intent(in) :: parameters\n\n    ! counter for periodic distance\n    integer :: pmax1\n    ! integer :: nneighi\n\n    double precision :: ang_norm2\n\n    integer :: maxneigh1\n    \n    kernels(:,:,:) = 0.0d0\n\n    ang_norm2 = get_angular_norm2(t_width)\n\n    maxneigh1 = maxval(nneigh1)\n    pmax1 = get_pmax(x1, n1)\n\n    ksi1 = get_ksi(x1, n1, nneigh1, two_body_power, cut_start, cut_distance, verbose)\n\n    allocate(cosp1(nm1, maxval(n1), pmax1, order, maxval(nneigh1)))\n    allocate(sinp1(nm1, maxval(n1), pmax1, order, maxval(nneigh1)))\n\n    call init_cosp_sinp(x1, n1, nneigh1, three_body_power, order, cut_start,  cut_distance, &\n        & cosp1,sinp1, verbose)\n\n    self_scalar1 = get_selfscalar(x1, nm1, n1, nneigh1, ksi1, sinp1, cosp1, t_width, d_width, &\n         & cut_distance, order, pd, ang_norm2,distance_scale, angular_scale, alchemy, verbose)\n\n    !$OMP PARALLEL DO schedule(dynamic) PRIVATE(s12,ni,nj)\n    do b = 1, nm1\n        nj = n1(b)\n        do a = b, nm1\n            ni = n1(a)\n\n            do i = 1, ni\n                do j = 1, nj\n\n                    s12 = scalar(x1(a,i,:,:), x1(b,j,:,:), &\n                        & nneigh1(a,i), nneigh1(b,j), ksi1(a,i,:), ksi1(b,j,:), &\n                        & sinp1(a,i,:,:,:), sinp1(b,j,:,:,:), &\n                        & cosp1(a,i,:,:,:), cosp1(b,j,:,:,:), &\n                        & t_width, d_width, cut_distance, order, &\n                        & pd, ang_norm2, distance_scale, angular_scale, alchemy)\n\n                    kernels(:, a, b) = kernels(:, a, b) &\n                        & + kernel(self_scalar1(a,i),  self_scalar1(b,j), s12, &\n                        & kernel_idx, parameters)\n                    \n                    kernels(:, b, a) = kernels(:, a, b)\n\n                enddo\n            enddo\n\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    deallocate(self_scalar1)\n    deallocate(ksi1)\n    deallocate(cosp1)\n    deallocate(sinp1)\n\nend subroutine fget_symmetric_kernels_fchl\n\n\nsubroutine fget_global_symmetric_kernels_fchl(x1, verbose, n1, nneigh1, nm1, nsigmas, &\n       & t_width, d_width, cut_start, cut_distance, order, pd, &\n       & distance_scale, angular_scale, alchemy, two_body_power, three_body_power, &\n       & kernel_idx, parameters, kernels)\n\n    use ffchl_module, only: scalar, get_angular_norm2, get_pmax, get_ksi, init_cosp_sinp\n    use ffchl_kernels, only: kernel\n    \n    implicit none\n\n    ! FCHL descriptors for the training set, format (i,j_1,5,m_1)\n    double precision, dimension(:,:,:,:), intent(in) :: x1\n\n    ! Whether to be verbose with output\n    logical, intent(in) :: verbose\n\n    ! List of numbers of atoms in each molecule\n    integer, dimension(:), intent(in) :: n1\n\n    ! Number of neighbors for each atom in each compound\n    integer, dimension(:,:), intent(in) :: nneigh1\n\n    ! Number of molecules\n    integer, intent(in) :: nm1\n\n    ! Number of sigmas\n    integer, intent(in) :: nsigmas\n\n    double precision, intent(in) :: two_body_power\n    double precision, intent(in) :: three_body_power\n\n    double precision, intent(in) :: t_width\n    double precision, intent(in) :: d_width\n    double precision, intent(in) :: cut_start\n    double precision, intent(in) :: cut_distance\n    integer, intent(in) :: order\n    double precision, intent(in) :: distance_scale\n    double precision, intent(in) :: angular_scale\n    logical, intent(in) :: alchemy\n\n    double precision, dimension(:,:), intent(in) :: pd\n\n    ! Resulting alpha vector\n    double precision, dimension(nsigmas,nm1,nm1), intent(out) :: kernels\n\n    ! Internal counters\n    integer :: i, j, ni, nj\n    integer :: a, b\n\n    ! Temporary variables necessary for parallelization\n    double precision :: s12\n\n    ! Pre-computed terms in the full distance matrix\n    double precision, allocatable, dimension(:) :: self_scalar1\n\n    ! Pre-computed terms\n    double precision, allocatable, dimension(:,:,:) :: ksi1\n\n    double precision, allocatable, dimension(:,:,:,:,:) :: sinp1\n    double precision, allocatable, dimension(:,:,:,:,:) :: cosp1\n\n    integer, intent(in) :: kernel_idx\n    double precision, dimension(:,:), intent(in) :: parameters\n\n    ! counter for periodic distance\n    integer :: pmax1\n\n    double precision :: ang_norm2\n\n    double precision :: mol_dist\n\n    integer :: maxneigh1\n\n    maxneigh1 = maxval(nneigh1)\n\n    ang_norm2 = get_angular_norm2(t_width)\n\n    pmax1 = get_pmax(x1, n1)\n\n    ksi1 = get_ksi(x1, n1, nneigh1, two_body_power, cut_start, cut_distance, verbose)\n\n    allocate(cosp1(nm1, maxval(n1), pmax1, order, maxval(nneigh1)))\n    allocate(sinp1(nm1, maxval(n1), pmax1, order, maxval(nneigh1)))\n\n    call init_cosp_sinp(x1, n1, nneigh1, three_body_power, order, cut_start,  cut_distance, &\n        & cosp1,sinp1, verbose)\n\n    allocate(self_scalar1(nm1))\n\n    self_scalar1 = 0.0d0\n\n    !$OMP PARALLEL DO PRIVATE(ni) REDUCTION(+:self_scalar1)\n    do a = 1, nm1\n        ni = n1(a)\n        do i = 1, ni\n            do j = 1, ni\n\n            self_scalar1(a) = self_scalar1(a) + scalar(x1(a,i,:,:), x1(a,j,:,:), &\n                & nneigh1(a,i), nneigh1(a,j), ksi1(a,i,:), ksi1(a,j,:), &\n                & sinp1(a,i,:,:,:), sinp1(a,j,:,:,:), &\n                & cosp1(a,i,:,:,:), cosp1(a,j,:,:,:), &\n                & t_width, d_width, cut_distance, order, &\n                & pd, ang_norm2,distance_scale, angular_scale, alchemy)\n            enddo\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    kernels(:,:,:) = 0.0d0\n\n    !$OMP PARALLEL DO schedule(dynamic) PRIVATE(s12,ni,nj,mol_dist)\n    do b = 1, nm1\n        nj = n1(b)\n        do a = b, nm1\n            ni = n1(a)\n\n            mol_dist = 0.0d0\n\n            do i = 1, ni\n                do j = 1, nj\n\n                    s12 = scalar(x1(a,i,:,:), x1(b,j,:,:), &\n                        & nneigh1(a,i), nneigh1(b,j), ksi1(a,i,:), ksi1(b,j,:), &\n                        & sinp1(a,i,:,:,:), sinp1(b,j,:,:,:), &\n                        & cosp1(a,i,:,:,:), cosp1(b,j,:,:,:), &\n                        & t_width, d_width, cut_distance, order, &\n                        & pd, ang_norm2, distance_scale, angular_scale, alchemy)\n\n                    mol_dist = mol_dist + s12\n\n                enddo\n            enddo\n\n            kernels(:, a, b) = kernel(self_scalar1(a),  self_scalar1(b), mol_dist, &\n                & kernel_idx, parameters)\n\n            kernels(:, b, a) = kernels(:, a, b)\n\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    deallocate(self_scalar1)\n    deallocate(ksi1)\n    deallocate(cosp1)\n    deallocate(sinp1)\n\nend subroutine fget_global_symmetric_kernels_fchl\n\n\nsubroutine fget_global_kernels_fchl(x1, x2, verbose, n1, n2, nneigh1, nneigh2, &\n       & nm1, nm2, nsigmas, &\n       & t_width, d_width, cut_start, cut_distance, order, pd, &\n       & distance_scale, angular_scale, alchemy, two_body_power, three_body_power, &\n       & kernel_idx, parameters, kernels)\n\n    use ffchl_module, only: scalar, get_angular_norm2, get_pmax, get_ksi, init_cosp_sinp\n    use ffchl_kernels, only: kernel\n\n    implicit none\n\n    ! fchl descriptors for the training set, format (i,maxatoms,5,maxneighbors)\n    double precision, dimension(:,:,:,:), intent(in) :: x1\n    double precision, dimension(:,:,:,:), intent(in) :: x2\n\n    ! Whether to be verbose with output\n    logical, intent(in) :: verbose\n\n    ! List of numbers of atoms in each molecule\n    integer, dimension(:), intent(in) :: n1\n    integer, dimension(:), intent(in) :: n2\n\n    ! Number of neighbors for each atom in each compound\n    integer, dimension(:,:), intent(in) :: nneigh1\n    integer, dimension(:,:), intent(in) :: nneigh2\n\n    ! Number of molecules\n    integer, intent(in) :: nm1\n    integer, intent(in) :: nm2\n\n    ! Number of sigmas\n    integer, intent(in) :: nsigmas\n\n    double precision, intent(in) :: two_body_power\n    double precision, intent(in) :: three_body_power\n\n    double precision, intent(in) :: t_width\n    double precision, intent(in) :: d_width\n    double precision, intent(in) :: cut_start\n    double precision, intent(in) :: cut_distance\n    integer, intent(in) :: order\n    double precision, intent(in) :: distance_scale\n    double precision, intent(in) :: angular_scale\n    logical, intent(in) :: alchemy\n\n    double precision, dimension(:,:), intent(in) :: pd\n\n    ! Resulting alpha vector\n    double precision, dimension(nsigmas,nm1,nm2), intent(out) :: kernels\n\n    ! Internal counters\n    integer :: i, j\n    integer :: ni, nj\n    integer :: a, b\n\n    ! Temporary variables necessary for parallelization\n    double precision :: s12\n    ! double precision, allocatable, dimension(:,:) :: atomic_distance\n\n    ! Pre-computed terms in the full distance matrix\n    double precision, allocatable, dimension(:) :: self_scalar1\n    double precision, allocatable, dimension(:) :: self_scalar2\n\n    ! Pre-computed terms\n    double precision, allocatable, dimension(:,:,:) :: ksi1\n    double precision, allocatable, dimension(:,:,:) :: ksi2\n\n    double precision, allocatable, dimension(:,:,:,:,:) :: sinp1\n    double precision, allocatable, dimension(:,:,:,:,:) :: sinp2\n    double precision, allocatable, dimension(:,:,:,:,:) :: cosp1\n    double precision, allocatable, dimension(:,:,:,:,:) :: cosp2\n\n    integer, intent(in) :: kernel_idx\n    double precision, dimension(:,:), intent(in) :: parameters\n\n    ! counter for periodic distance\n    integer :: pmax1\n    integer :: pmax2\n    ! integer :: nneighi\n    double precision :: ang_norm2\n\n    double precision :: mol_dist\n\n    integer :: maxneigh1\n    integer :: maxneigh2\n\n    maxneigh1 = maxval(nneigh1)\n    maxneigh2 = maxval(nneigh2)\n\n    ang_norm2 = get_angular_norm2(t_width)\n\n    pmax1 = get_pmax(x1, n1)\n    pmax2 = get_pmax(x2, n2)\n    \n    ksi1 = get_ksi(x1, n1, nneigh1, two_body_power, cut_start, cut_distance, verbose)\n    ksi2 = get_ksi(x2, n2, nneigh2, two_body_power, cut_start, cut_distance, verbose)\n    \n    \n    allocate(cosp1(nm1, maxval(n1), pmax1, order, maxval(nneigh1)))\n    allocate(sinp1(nm1, maxval(n1), pmax1, order, maxval(nneigh1)))\n\n    call init_cosp_sinp(x1, n1, nneigh1, three_body_power, order, cut_start,  cut_distance, &\n        & cosp1,sinp1, verbose)\n\n    allocate(cosp2(nm2, maxval(n2), pmax2, order, maxval(nneigh2)))\n    allocate(sinp2(nm2, maxval(n2), pmax2, order, maxval(nneigh2)))\n    \n    call init_cosp_sinp(x2, n2, nneigh2, three_body_power, order, cut_start, cut_distance, &\n        & cosp2,sinp2, verbose)\n\n\n    ! Global self-scalar have their own summation and are not a general function\n    allocate(self_scalar1(nm1))\n    allocate(self_scalar2(nm2))\n\n    self_scalar1 = 0.0d0\n    self_scalar2 = 0.0d0\n\n    !$OMP PARALLEL DO PRIVATE(ni) REDUCTION(+:self_scalar1)\n    do a = 1, nm1\n        ni = n1(a)\n        do i = 1, ni\n            do j= 1, ni\n\n            self_scalar1(a) = self_scalar1(a) + scalar(x1(a,i,:,:), x1(a,j,:,:), &\n                & nneigh1(a,i), nneigh1(a,j), ksi1(a,i,:), ksi1(a,j,:), &\n                & sinp1(a,i,:,:,:), sinp1(a,j,:,:,:), &\n                & cosp1(a,i,:,:,:), cosp1(a,j,:,:,:), &\n                & t_width, d_width, cut_distance, order, &\n                & pd, ang_norm2,distance_scale, angular_scale, alchemy)\n            enddo\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    !$OMP PARALLEL DO PRIVATE(ni) REDUCTION(+:self_scalar2)\n    do a = 1, nm2\n        ni = n2(a)\n        do i = 1, ni\n            do j= 1, ni\n            self_scalar2(a) = self_scalar2(a) + scalar(x2(a,i,:,:), x2(a,j,:,:), &\n                & nneigh2(a,i), nneigh2(a,j), ksi2(a,i,:), ksi2(a,j,:), &\n                & sinp2(a,i,:,:,:), sinp2(a,j,:,:,:), &\n                & cosp2(a,i,:,:,:), cosp2(a,j,:,:,:), &\n                & t_width, d_width, cut_distance, order, &\n                & pd, ang_norm2, distance_scale, angular_scale, alchemy)\n            enddo\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n    \n    kernels(:,:,:) = 0.0d0\n    \n    !$OMP PARALLEL DO schedule(dynamic) PRIVATE(s12,ni,nj,mol_dist)\n    do b = 1, nm2\n        nj = n2(b)\n        do a = 1, nm1\n            ni = n1(a)\n\n            mol_dist = 0.0d0\n\n            do i = 1, ni\n                do j = 1, nj\n\n                    s12 = scalar(x1(a,i,:,:), x2(b,j,:,:), &\n                        & nneigh1(a,i), nneigh2(b,j), ksi1(a,i,:), ksi2(b,j,:), &\n                        & sinp1(a,i,:,:,:), sinp2(b,j,:,:,:), &\n                        & cosp1(a,i,:,:,:), cosp2(b,j,:,:,:), &\n                        & t_width, d_width, cut_distance, order, &\n                        & pd, ang_norm2, distance_scale, angular_scale, alchemy)\n\n                    mol_dist = mol_dist + s12\n\n                enddo\n            enddo\n            kernels(:, a, b) = kernel(self_scalar1(a),  self_scalar2(b), mol_dist, &\n                & kernel_idx, parameters)\n\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    deallocate(self_scalar1)\n    deallocate(self_scalar2)\n    deallocate(ksi1)\n    deallocate(ksi2)\n    deallocate(cosp1)\n    deallocate(cosp2)\n    deallocate(sinp1)\n    deallocate(sinp2)\n\nend subroutine fget_global_kernels_fchl\n\n\nsubroutine fget_atomic_kernels_fchl(x1, x2, verbose, nneigh1, nneigh2, &\n       & na1, na2, nsigmas, &\n       & t_width, d_width, cut_start, cut_distance, order, pd, &\n       & distance_scale, angular_scale, alchemy, two_body_power, three_body_power, &\n       & kernel_idx, parameters, kernels)\n\n    use ffchl_module, only: scalar, get_angular_norm2, &\n        & get_pmax_atomic, get_ksi_atomic, init_cosp_sinp_atomic\n    \n    use ffchl_kernels, only: kernel\n    \n    implicit none\n\n    ! fchl descriptors for the training set, format (i,maxatoms,5,maxneighbors)\n    double precision, dimension(:,:,:), intent(in) :: x1\n    double precision, dimension(:,:,:), intent(in) :: x2\n\n    ! Whether to be verbose with output\n    logical, intent(in) :: verbose\n\n    ! Number of neighbors for each atom in each compound\n    integer, dimension(:), intent(in) :: nneigh1\n    integer, dimension(:), intent(in) :: nneigh2\n\n    ! Number of molecules\n    integer, intent(in) :: na1\n    integer, intent(in) :: na2\n\n    ! Number of sigmas\n    integer, intent(in) :: nsigmas\n\n    double precision, intent(in) :: two_body_power\n    double precision, intent(in) :: three_body_power\n\n    double precision, intent(in) :: t_width\n    double precision, intent(in) :: d_width\n    double precision, intent(in) :: cut_start\n    double precision, intent(in) :: cut_distance\n    integer, intent(in) :: order\n    double precision, intent(in) :: distance_scale\n    double precision, intent(in) :: angular_scale\n    logical, intent(in) :: alchemy\n\n    double precision, dimension(:,:), intent(in) :: pd\n\n    ! Resulting alpha vector\n    double precision, dimension(nsigmas,na1,na2), intent(out) :: kernels\n\n    ! Internal counters\n    integer :: i, j\n\n    ! Temporary variables necessary for parallelization\n    double precision :: s12\n\n    ! Pre-computed terms in the full distance matrix\n    double precision, allocatable, dimension(:) :: self_scalar1\n    double precision, allocatable, dimension(:) :: self_scalar2\n\n    ! Pre-computed terms\n    double precision, allocatable, dimension(:,:) :: ksi1\n    double precision, allocatable, dimension(:,:) :: ksi2\n\n    double precision, allocatable, dimension(:,:,:,:) :: sinp1\n    double precision, allocatable, dimension(:,:,:,:) :: sinp2\n    double precision, allocatable, dimension(:,:,:,:) :: cosp1\n    double precision, allocatable, dimension(:,:,:,:) :: cosp2\n    \n    integer, intent(in) :: kernel_idx\n    double precision, dimension(:,:), intent(in) :: parameters\n\n    ! counter for periodic distance\n    integer :: pmax1\n    integer :: pmax2\n    double precision :: ang_norm2\n    \n    integer :: maxneigh1\n    integer :: maxneigh2\n\n    maxneigh1 = maxval(nneigh1)\n    maxneigh2 = maxval(nneigh2)\n\n    ang_norm2 = get_angular_norm2(t_width)\n\n    pmax1 = get_pmax_atomic(x1, nneigh1) \n    pmax2 = get_pmax_atomic(x2, nneigh2) \n    \n    ksi1 = get_ksi_atomic(x1, na1, nneigh1, two_body_power, cut_start, cut_distance, verbose)\n    ksi2 = get_ksi_atomic(x2, na2, nneigh2, two_body_power, cut_start, cut_distance, verbose)\n\n\n    allocate(cosp1(na1, pmax1, order, maxneigh1))\n    allocate(sinp1(na1, pmax1, order, maxneigh1))\n\n    call init_cosp_sinp_atomic(x1, na1, nneigh1, three_body_power, order, cut_start,  cut_distance, &\n        & cosp1,sinp1, verbose)\n    \n    allocate(cosp2(na2, pmax2, order, maxneigh2))\n    allocate(sinp2(na2, pmax2, order, maxneigh2))\n\n    call init_cosp_sinp_atomic(x2, na2, nneigh2, three_body_power, order, cut_start,  cut_distance, &\n        & cosp2,sinp2, verbose)\n\n    allocate(self_scalar1(na1))\n    allocate(self_scalar2(na2))\n\n    self_scalar1 = 0.0d0\n    self_scalar2 = 0.0d0\n\n    !$OMP PARALLEL DO\n    do i = 1, na1\n        self_scalar1(i) = scalar(x1(i,:,:), x1(i,:,:), &\n            & nneigh1(i), nneigh1(i), ksi1(i,:), ksi1(i,:), &\n            & sinp1(i,:,:,:), sinp1(i,:,:,:), &\n            & cosp1(i,:,:,:), cosp1(i,:,:,:), &\n            & t_width, d_width, cut_distance, order, &\n            & pd, ang_norm2,distance_scale, angular_scale, alchemy)\n    enddo\n    !$OMP END PARALLEL DO\n\n    !$OMP PARALLEL DO\n    do i = 1, na2\n        self_scalar2(i) = scalar(x2(i,:,:), x2(i,:,:), &\n            & nneigh2(i), nneigh2(i), ksi2(i,:), ksi2(i,:), &\n            & sinp2(i,:,:,:), sinp2(i,:,:,:), &\n            & cosp2(i,:,:,:), cosp2(i,:,:,:), &\n            & t_width, d_width, cut_distance, order, &\n            & pd, ang_norm2,distance_scale, angular_scale, alchemy)\n    enddo\n    !$OMP END PARALLEL DO\n\n    kernels(:,:,:) = 0.0d0\n\n    !$OMP PARALLEL DO schedule(dynamic) PRIVATE(s12)\n    do i = 1, na1\n        do j = 1, na2\n\n            s12 =  scalar(x1(i,:,:), x2(j,:,:), &\n                & nneigh1(i), nneigh2(j), ksi1(i,:), ksi2(j,:), &\n                & sinp1(i,:,:,:), sinp2(j,:,:,:), &\n                & cosp1(i,:,:,:), cosp2(j,:,:,:), &\n                & t_width, d_width, cut_distance, order, &\n                & pd, ang_norm2, distance_scale, angular_scale, alchemy)\n\n            kernels(:, i, j) = kernel(self_scalar1(i),  self_scalar2(j), s12, &\n                    & kernel_idx, parameters)\n\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    deallocate(self_scalar1)\n    deallocate(self_scalar2)\n    deallocate(ksi1)\n    deallocate(ksi2)\n    deallocate(cosp1)\n    deallocate(cosp2)\n    deallocate(sinp1)\n    deallocate(sinp2)\n\nend subroutine fget_atomic_kernels_fchl\n\n\nsubroutine fget_atomic_symmetric_kernels_fchl(x1, verbose, nneigh1, na1, nsigmas, &\n       & t_width, d_width, cut_start, cut_distance, order, pd, &\n       & distance_scale, angular_scale, alchemy, two_body_power, three_body_power, &\n       & kernel_idx, parameters, kernels)\n\n    use ffchl_module, only: scalar, get_angular_norm2, &\n        & get_pmax_atomic, get_ksi_atomic, init_cosp_sinp_atomic\n    use ffchl_kernels, only: kernel\n    \n    implicit none\n\n    ! fchl descriptors for the training set, format (i,maxatoms,5,maxneighbors)\n    double precision, dimension(:,:,:), intent(in) :: x1\n\n    ! Whether to be verbose with output\n    logical, intent(in) :: verbose\n\n    ! Number of neighbors for each atom in each compound\n    integer, dimension(:), intent(in) :: nneigh1\n\n    ! Number of molecules\n    integer, intent(in) :: na1\n\n    ! Number of sigmas\n    integer, intent(in) :: nsigmas\n\n    double precision, intent(in) :: two_body_power\n    double precision, intent(in) :: three_body_power\n\n    double precision, intent(in) :: t_width\n    double precision, intent(in) :: d_width\n    double precision, intent(in) :: cut_start\n    double precision, intent(in) :: cut_distance\n    integer, intent(in) :: order\n    double precision, intent(in) :: distance_scale\n    double precision, intent(in) :: angular_scale\n    logical, intent(in) :: alchemy\n\n    double precision, dimension(:,:), intent(in) :: pd\n    \n    integer, intent(in) :: kernel_idx\n    double precision, dimension(:,:), intent(in) :: parameters\n\n    ! Resulting alpha vector\n    double precision, dimension(nsigmas,na1,na1), intent(out) :: kernels\n\n    ! Internal counters\n    integer :: i, j\n\n    ! Temporary variables necessary for parallelization\n    double precision :: s12\n\n    ! Pre-computed terms in the full distance matrix\n    double precision, allocatable, dimension(:) :: self_scalar1\n\n    ! Pre-computed terms\n    double precision, allocatable, dimension(:,:) :: ksi1\n\n    double precision, allocatable, dimension(:,:,:,:) :: sinp1\n    double precision, allocatable, dimension(:,:,:,:) :: cosp1\n\n    ! counter for periodic distance\n    integer :: pmax1\n    double precision :: ang_norm2\n\n    integer :: maxneigh1\n\n    maxneigh1 = maxval(nneigh1)\n\n    ang_norm2 = get_angular_norm2(t_width)\n\n    pmax1 = get_pmax_atomic(x1, nneigh1)\n\n    ksi1 = get_ksi_atomic(x1, na1, nneigh1, two_body_power, cut_start, cut_distance, verbose)\n\n    allocate(cosp1(na1, pmax1, order, maxneigh1))\n    allocate(sinp1(na1, pmax1, order, maxneigh1))\n\n    call init_cosp_sinp_atomic(x1, na1, nneigh1, three_body_power, order, cut_start,  cut_distance, &\n        & cosp1,sinp1, verbose)\n\n    allocate(self_scalar1(na1))\n\n    self_scalar1 = 0.0d0\n    \n    !$OMP PARALLEL DO\n    do i = 1, na1\n        self_scalar1(i) = scalar(x1(i,:,:), x1(i,:,:), &\n            & nneigh1(i), nneigh1(i), ksi1(i,:), ksi1(i,:), &\n            & sinp1(i,:,:,:), sinp1(i,:,:,:), &\n            & cosp1(i,:,:,:), cosp1(i,:,:,:), &\n            & t_width, d_width, cut_distance, order, &\n            & pd, ang_norm2,distance_scale, angular_scale, alchemy)\n    enddo\n    !$OMP END PARALLEL DO\n    \n    kernels(:,:,:) = 0.0d0\n    \n    !$OMP PARALLEL DO schedule(dynamic) PRIVATE(s12)\n    do i = 1, na1\n        do j = i, na1\n\n            s12 = scalar(x1(i,:,:), x1(j,:,:), &\n                & nneigh1(i), nneigh1(j), ksi1(i,:), ksi1(j,:), &\n                & sinp1(i,:,:,:), sinp1(j,:,:,:), &\n                & cosp1(i,:,:,:), cosp1(j,:,:,:), &\n                & t_width, d_width, cut_distance, order, &\n                & pd, ang_norm2, distance_scale, angular_scale, alchemy)\n\n            kernels(:, i, j) = kernel(self_scalar1(i),  self_scalar1(j), s12, &\n                    & kernel_idx, parameters)\n\n            kernels(:, j, i) = kernels(:, i, j)\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    deallocate(self_scalar1)\n    deallocate(ksi1)\n    deallocate(cosp1)\n    deallocate(sinp1)\n\nend subroutine fget_atomic_symmetric_kernels_fchl\n\n\nsubroutine fget_atomic_local_kernels_fchl(x1, x2, verbose, n1, n2, nneigh1, nneigh2, &\n       & nm1, nm2, na1, nsigmas, &\n       & t_width, d_width, cut_start, cut_distance, order, pd, &\n       & distance_scale, angular_scale, alchemy, two_body_power, three_body_power, &\n       & kernel_idx, parameters, kernels)\n\n    use ffchl_module, only: scalar, get_threebody_fourier, get_twobody_weights, &\n        & get_angular_norm2, get_pmax, get_ksi, init_cosp_sinp, get_selfscalar\n    use ffchl_kernels, only: kernel\n    \n    implicit none\n\n    ! fchl descriptors for the training set, format (i,maxatoms,5,maxneighbors)\n    double precision, dimension(:,:,:,:), intent(in) :: x1\n    double precision, dimension(:,:,:,:), intent(in) :: x2\n\n    ! Whether to be verbose with output\n    logical, intent(in) :: verbose\n\n    ! List of numbers of atoms in each molecule\n    integer, dimension(:), intent(in) :: n1\n    integer, dimension(:), intent(in) :: n2\n\n    ! Number of neighbors for each atom in each compound\n    integer, dimension(:,:), intent(in) :: nneigh1\n    integer, dimension(:,:), intent(in) :: nneigh2\n\n    ! Number of molecules\n    integer, intent(in) :: nm1\n    integer, intent(in) :: nm2\n\n    integer, intent(in) :: na1\n\n    ! Number of sigmas\n    integer, intent(in) :: nsigmas\n\n    double precision, intent(in) :: two_body_power\n    double precision, intent(in) :: three_body_power\n\n    double precision, intent(in) :: t_width\n    double precision, intent(in) :: d_width\n    double precision, intent(in) :: cut_start\n    double precision, intent(in) :: cut_distance\n    integer, intent(in) :: order\n    double precision, intent(in) :: distance_scale\n    double precision, intent(in) :: angular_scale\n\n    ! -1.0 / sigma^2 for use in the kernel\n\n    double precision, dimension(:,:), intent(in) :: pd\n    \n    integer, intent(in) :: kernel_idx\n    double precision, dimension(:,:), intent(in) :: parameters\n\n    ! Resulting alpha vector\n    double precision, dimension(nsigmas,na1,nm2), intent(out) :: kernels\n\n    integer :: idx1 \n    \n    ! Internal counters\n    integer :: i, j\n    integer :: ni, nj\n    integer :: a, b\n\n    ! Temporary variables necessary for parallelization\n    double precision :: s12 \n\n    ! Pre-computed terms in the full distance matrix\n    double precision, allocatable, dimension(:,:) :: self_scalar1\n    double precision, allocatable, dimension(:,:) :: self_scalar2\n\n    ! Pre-computed terms\n    double precision, allocatable, dimension(:,:,:) :: ksi1\n    double precision, allocatable, dimension(:,:,:) :: ksi2\n\n    double precision, allocatable, dimension(:,:,:,:,:) :: sinp1\n    double precision, allocatable, dimension(:,:,:,:,:) :: sinp2\n    double precision, allocatable, dimension(:,:,:,:,:) :: cosp1\n    double precision, allocatable, dimension(:,:,:,:,:) :: cosp2\n\n    logical, intent(in) :: alchemy\n\n    ! Value of PI at full FORTRAN precision.\n    double precision, parameter :: pi = 4.0d0 * atan(1.0d0)\n\n    ! counter for periodic distance\n    integer :: pmax1\n    integer :: pmax2\n    ! integer :: nneighi\n\n    double precision :: ang_norm2\n\n    integer :: maxneigh1\n    integer :: maxneigh2\n\n    maxneigh1 = maxval(nneigh1)\n    maxneigh2 = maxval(nneigh2)\n\n    ang_norm2 = get_angular_norm2(t_width)\n\n    pmax1 = get_pmax(x1, n1)\n    pmax2 = get_pmax(x2, n2)\n\n    ksi1 = get_ksi(x1, n1, nneigh1, two_body_power, cut_start, cut_distance, verbose)\n    ksi2 = get_ksi(x2, n2, nneigh2, two_body_power, cut_start, cut_distance, verbose)\n\n    allocate(cosp1(nm1, maxval(n1), pmax1, order, maxval(nneigh1)))\n    allocate(sinp1(nm1, maxval(n1), pmax1, order, maxval(nneigh1)))\n\n    call init_cosp_sinp(x1, n1, nneigh1, three_body_power, order, cut_start,  cut_distance, &\n        & cosp1,sinp1, verbose)\n\n    allocate(cosp2(nm2, maxval(n2), pmax2, order, maxval(nneigh2)))\n    allocate(sinp2(nm2, maxval(n2), pmax2, order, maxval(nneigh2)))\n    \n    call init_cosp_sinp(x2, n2, nneigh2, three_body_power, order, cut_start, cut_distance, &\n        & cosp2,sinp2, verbose)\n\n    ! Pre-calculate self-scalar terms \n    self_scalar1 = get_selfscalar(x1, nm1, n1, nneigh1, ksi1, sinp1, cosp1, t_width, d_width, &\n         & cut_distance, order, pd, ang_norm2,distance_scale, angular_scale, alchemy, verbose)\n\n    ! Pre-calculate self-scalar terms \n    self_scalar2 = get_selfscalar(x2, nm2, n2, nneigh2, ksi2, sinp2, cosp2, t_width, d_width, &\n         & cut_distance, order, pd, ang_norm2,distance_scale, angular_scale, alchemy, verbose)\n\n    kernels(:,:,:) = 0.0d0\n\n    !$OMP PARALLEL DO schedule(dynamic) PRIVATE(ni,nj,idx1,s12)\n    do a = 1, nm1\n        ni = n1(a)\n        do i = 1, ni\n        \n            idx1 = sum(n1(:a)) - ni + i\n\n            do b = 1, nm2\n                nj = n2(b)\n                do j = 1, nj\n\n                    s12 = scalar(x1(a,i,:,:), x2(b,j,:,:), &\n                        & nneigh1(a,i), nneigh2(b,j), ksi1(a,i,:), ksi2(b,j,:), &\n                        & sinp1(a,i,:,:,:), sinp2(b,j,:,:,:), &\n                        & cosp1(a,i,:,:,:), cosp2(b,j,:,:,:), &\n                        & t_width, d_width, cut_distance, order, &\n                        & pd, ang_norm2, distance_scale, angular_scale, alchemy)\n                    \n                    kernels(:, idx1, b) = kernels(:, idx1, b) &\n                        & + kernel(self_scalar1(a,i), self_scalar2(b,j), s12, &\n                        & kernel_idx, parameters)\n\n                enddo\n            enddo\n\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    deallocate(self_scalar1)\n    deallocate(self_scalar2)\n    deallocate(ksi1)\n    deallocate(ksi2)\n    deallocate(cosp1)\n    deallocate(cosp2)\n    deallocate(sinp1)\n    deallocate(sinp2)\n\nend subroutine fget_atomic_local_kernels_fchl\n"
  },
  {
    "path": "qml/kernels/__init__.py",
    "content": "# MIT License\n#\n# Copyright (c) 2017 Anders S. Christensen\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\nfrom .kernels import *\nfrom .distance import *\nfrom .gradient_kernels import *\n"
  },
  {
    "path": "qml/kernels/distance.py",
    "content": "# MIT License\n# \n# Copyright (c) 2016 Anders Steen Christensen\n# \n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n# \n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n# \n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\nimport numpy as np\n\nfrom .fdistance import fmanhattan_distance, fl2_distance\nfrom .fdistance import fp_distance_integer, fp_distance_double\n\ndef manhattan_distance(A, B):\n    \"\"\" Calculates the Manhattan distances, D,  between two\n        Numpy arrays of representations.\n    \n            :math:`D_{ij} = \\\\|A_i - B_j\\\\|_1`\n\n        Where :math:`A_{i}` and :math:`B_{j}` are representation vectors.\n        D is calculated using an OpenMP parallel Fortran routine.\n\n        :param A: 2D array of descriptors - shape (N, representation size).\n        :type A: numpy array\n        :param B: 2D array of descriptors - shape (M, representation size).\n        :type B: numpy array\n\n        :return: The Manhattan-distance matrix.\n        :rtype: numpy array\n    \"\"\"\n\n    if len(A.shape) != 2 or len(B.shape) != 2:\n        raise ValueError('expected matrices of dimension=2')\n\n    if B.shape[1] != A.shape[1]:\n        raise ValueError('expected matrices containing vectors of same size')\n\n    na = A.shape[0]\n    nb = B.shape[0]\n\n    D = np.empty((na, nb), order='F')\n\n    fmanhattan_distance(A.T, B.T, D)\n\n    return D\n\ndef l2_distance(A, B):\n    \"\"\" Calculates the L2 distances, D, between two\n        Numpy arrays of representations.\n\n            :math:`D_{ij} = \\\\|A_i - B_j\\\\|_2`\n\n        Where :math:`A_{i}` and :math:`B_{j}` are representation vectors.\n        D is calculated using an OpenMP parallel Fortran routine.\n\n        :param A: 2D array of descriptors - shape (N, representation size).\n        :type A: numpy array\n        :param B: 2D array of descriptors - shape (M, representation size).\n        :type B: numpy array\n    \n        :return: The L2-distance matrix.\n        :rtype: numpy array\n    \"\"\"\n\n    if len(A.shape) != 2 or len(B.shape) != 2:\n        raise ValueError('expected matrices of dimension=2')\n\n    if B.shape[1] != A.shape[1]:\n        raise ValueError('expected matrices containing vectors of same size')\n\n    na = A.shape[0]\n    nb = B.shape[0]\n\n    D = np.empty((na, nb), order='F')\n\n    fl2_distance(A.T, B.T, D)\n\n    return D\n\ndef p_distance(A, B, p = 2):\n    \"\"\" Calculates the p-norm distances between two\n        Numpy arrays of representations.\n        The value of the keyword argument ``p =`` sets the norm order. \n        E.g. ``p = 1.0`` and ``p = 2.0`` with yield the Manhattan and L2 distances, respectively.\n    \n            .. math:: D_{ij} = \\|A_i - B_j\\|_p\n\n        Where :math:`A_{i}` and :math:`B_{j}` are representation vectors.\n        D is calculated using an OpenMP parallel Fortran routine.\n\n        :param A: 2D array of descriptors - shape (N, representation size).\n        :type A: numpy array\n        :param B: 2D array of descriptors - shape (M, representation size).\n        :type B: numpy array\n        :param p: The norm order\n        :type p: float\n\n        :return: The distance matrix.\n        :rtype: numpy array\n    \"\"\"\n\n    if len(A.shape) != 2 or len(B.shape) != 2:\n        raise ValueError('expected matrices of dimension=2')\n\n    if B.shape[1] != A.shape[1]:\n        raise ValueError('expected matrices containing vectors of same size')\n\n    na = A.shape[0]\n    nb = B.shape[0]\n\n    D = np.empty((na, nb), order='F')\n\n\n    if (type(p) == type(1)):\n        if (p == 2):\n            fl2_distance(A, B, D)\n        else:\n            fp_distance_integer(A.T, B.T, D, p)\n\n    elif (type(p) == type(1.0)):\n        if p.is_integer():\n            p = int(p)\n            if (p == 2):\n                fl2_distance(A, B, D)\n            else:\n                fp_distance_integer(A.T, B.T, D, p)\n\n        else:\n            fp_distance_double(A.T, B.T, D, p)\n    else:\n        raise ValueError('expected exponent of integer or float type')\n\n    return D\n"
  },
  {
    "path": "qml/kernels/fdistance.f90",
    "content": "! MIT License\n!\n! Copyright (c) 2016 Anders Steen Christensen\n!\n! Permission is hereby granted, free of charge, to any person obtaining a copy\n! of this software and associated documentation files (the \"Software\"), to deal\n! in the Software without restriction, including without limitation the rights\n! to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n! copies of the Software, and to permit persons to whom the Software is\n! furnished to do so, subject to the following conditions:\n!\n! The above copyright notice and this permission notice shall be included in all\n! copies or substantial portions of the Software.\n!\n! THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n! IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n! FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n! AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n! LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n! OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n! SOFTWARE.\n\nsubroutine fmanhattan_distance(A, B, D)\n\n    implicit none\n\n    double precision, dimension(:,:), intent(in) :: A\n    double precision, dimension(:,:), intent(in) :: B\n    double precision, dimension(:,:), intent(inout) :: D\n\n    integer :: na, nb \n    integer :: i, j\n\n    na = size(A, dim=2)\n    nb = size(B, dim=2)\n\n!$OMP PARALLEL DO\n    do i = 1, nb\n        do j = 1, na\n            D(j,i) = sum(abs(a(:,j) - b(:,i)))\n        enddo\n    enddo\n!$OMP END PARALLEL DO\n\n\nend subroutine fmanhattan_distance\n\n\nsubroutine fl2_distance(A, B, D)\n\n    implicit none\n\n    double precision, dimension(:,:), intent(in) :: A\n    double precision, dimension(:,:), intent(in) :: B\n    double precision, dimension(:,:), intent(inout) :: D\n\n    integer :: na, nb, nv\n    integer :: i, j\n\n    double precision, allocatable, dimension(:) :: temp\n\n    nv = size(A, dim=1)\n\n    na = size(A, dim=2)\n    nb = size(B, dim=2)\n\n    allocate(temp(nv))\n\n!$OMP PARALLEL DO PRIVATE(temp)\n    do i = 1, nb\n        do j = 1, na\n            temp(:) = A(:,j) - B(:,i)\n            D(j,i) = sqrt(sum(temp*temp))\n        enddo\n    enddo\n!$OMP END PARALLEL DO\n\n    deallocate(temp)\n\nend subroutine fl2_distance\n\n\nsubroutine fp_distance_double(A, B, D, p)\n\n    implicit none\n\n    double precision, dimension(:,:), intent(in) :: A\n    double precision, dimension(:,:), intent(in) :: B\n    double precision, dimension(:,:), intent(inout) :: D\n    double precision, intent(in) :: p\n\n    integer :: na, nb, nv\n    integer :: i, j\n\n    double precision, allocatable, dimension(:) :: temp\n    double precision :: inv_p\n\n    nv = size(A, dim=1)\n\n    na = size(A, dim=2)\n    nb = size(B, dim=2)\n\n    inv_p = 1.0d0 / p\n\n    allocate(temp(nv))\n\n!$OMP PARALLEL DO PRIVATE(temp)\n    do i = 1, nb\n        do j = 1, na\n            temp(:) = abs(A(:,j) - B(:,i))\n            D(j,i) = (sum(temp**p))**inv_p\n        enddo\n    enddo\n!$OMP END PARALLEL DO\n\n    deallocate(temp)\n\nend subroutine fp_distance_double\n\nsubroutine fp_distance_integer(A, B, D, p)\n\n    implicit none\n\n    double precision, dimension(:,:), intent(in) :: A\n    double precision, dimension(:,:), intent(in) :: B\n    double precision, dimension(:,:), intent(inout) :: D\n    integer, intent(in) :: p\n\n    integer :: na, nb, nv\n    integer :: i, j\n\n    double precision, allocatable, dimension(:) :: temp\n    double precision :: inv_p\n\n    nv = size(A, dim=1)\n\n    na = size(A, dim=2)\n    nb = size(B, dim=2)\n\n    inv_p = 1.0d0 / dble(p)\n\n    allocate(temp(nv))\n\n!$OMP PARALLEL DO PRIVATE(temp)\n    do i = 1, nb\n        do j = 1, na\n            temp(:) = abs(A(:,j) - B(:,i))\n            D(j,i) = (sum(temp**p))**inv_p\n        enddo\n    enddo\n!$OMP END PARALLEL DO\n\n    deallocate(temp)\n\nend subroutine fp_distance_integer\n"
  },
  {
    "path": "qml/kernels/fgradient_kernels.f90",
    "content": "! MIT License\n!\n! Copyright (c) 2018-2019 Anders Steen Christensen\n!\n! Permission is hereby granted, free of charge, to any person obtaining a copy\n! of this software and associated documentation files (the \"Software\"), to deal\n! in the Software without restriction, including without limitation the rights\n! to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n! copies of the Software, and to permit persons to whom the Software is\n! furnished to do so, subject to the following conditions:\n!\n! The above copyright notice and this permission notice shall be included in all\n! copies or substantial portions of the Software.\n!\n! THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n! IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n! FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n! AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n! LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n! OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n! SOFTWARE.\n\nsubroutine fglobal_kernel(x1, x2, q1, q2, n1, n2, nm1, nm2, sigma, kernel)\n\n    implicit none\n\n    double precision, dimension(:,:,:), intent(in) :: x1\n    double precision, dimension(:,:,:), intent(in) :: x2\n\n    integer, dimension(:,:), intent(in) :: q1\n    integer, dimension(:,:), intent(in) :: q2\n\n    integer, dimension(:), intent(in) :: n1\n    integer, dimension(:), intent(in) :: n2\n\n    integer, intent(in) :: nm1\n    integer, intent(in) :: nm2\n\n    double precision, intent(in) :: sigma\n\n    double precision, dimension(nm2,nm1), intent(out) :: kernel\n\n    integer :: i1, i2\n    integer :: j1, j2\n\n    integer :: a, b\n\n    integer :: rep_size\n    double precision :: inv_sigma2\n\n    double precision, allocatable, dimension(:) :: d\n    double precision, dimension(nm1) :: s11\n    double precision, dimension(nm2) :: s22\n    double precision :: s12\n\n    double precision :: l2\n\n    kernel = 0.0d0\n\n    rep_size = size(x1, dim=3)\n    allocate(d(rep_size))\n\n    inv_sigma2 = -1.0d0 / (2 * sigma**2)\n\n    s11(:) = 0.0d0\n\n    !$OMP PARALLEL DO REDUCTION(+:s11)\n    do a = 1, nm1\n        do j1 = 1, n1(a)\n            do i1 = 1, n1(a)\n\n                if (q1(j1,a) == q1(i1,a)) then\n                    s11(a) = s11(a) + dot_product(x1(a,j1,:), x1(a,i1,:))\n                endif\n\n            enddo\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n\n    s22(:) = 0.0d0\n\n    !$OMP PARALLEL DO REDUCTION(+:s22)\n    do b = 1, nm2\n        do j2 = 1, n2(b)\n            do i2 = 1, n2(b)\n\n                if (q2(j2,b) == q2(i2,b)) then\n                    s22(b) = s22(b) + dot_product(x2(b,j2,:), x2(b,i2,:))\n                endif\n\n            enddo\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    !$OMP PARALLEL DO private(s12, l2) schedule(dynamic)\n    do a = 1, nm1\n\n        ! Molecule 2\n        do b = 1, nm2\n\n            s12 = 0.0d0\n            ! Atom in Molecule 1\n            do j1 = 1, n1(a)\n\n                !Atom in Molecule2\n                do j2 = 1, n2(b)\n\n                    if (q1(j1,a) == q2(j2,b)) then\n\n                        s12 = s12 + dot_product(x1(a,j1,:), x2(b,j2,:))\n\n                    endif\n\n                enddo\n            enddo\n\n            l2 = s11(a) + s22(b) - 2.0d0*s12\n            kernel(b, a) = exp(l2 * inv_sigma2)\n\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    deallocate(d)\n\nend subroutine fglobal_kernel\n\n\nsubroutine flocal_kernels(x1, x2, q1, q2, n1, n2, nm1, nm2, sigmas, nsigmas, kernel)\n\n    ! use omp_lib, only: omp_get_thread_num, omp_get_wtime\n\n    implicit none\n\n    double precision, dimension(:,:,:), intent(in) :: x1\n    double precision, dimension(:,:,:), intent(in) :: x2\n\n    integer, dimension(:,:), intent(in) :: q1\n    integer, dimension(:,:), intent(in) :: q2\n\n    integer, dimension(:), intent(in) :: n1\n    integer, dimension(:), intent(in) :: n2\n\n    integer, intent(in) :: nm1\n    integer, intent(in) :: nm2\n\n    double precision, dimension(:), intent(in) :: sigmas\n    integer, intent(in) :: nsigmas\n\n    double precision, dimension(nsigmas,nm2,nm1), intent(out) :: kernel\n\n    ! integer, external :: omp_get_thread_num\n\n    integer :: j1, j2\n    integer :: a, b\n    integer :: i\n\n    integer :: work_done\n    integer :: work_total\n\n    ! integer :: rep_size\n    double precision, dimension(nsigmas) :: inv_sigma2\n    double precision :: l2\n    double precision :: t_start\n    double precision :: t_elapsed\n    double precision :: t_eta\n\n    kernel = 0.0d0\n\n    do i =1, nsigmas\n       inv_sigma2(i) = -1.0d0 / (2 * sigmas(i)**2)\n    enddo\n\n\n    ! !$OMP PARALLEL private(tid)\n    ! tid = OMP_get_thread_num()\n    ! write(*,*) tid\n    ! !$OMP END PARALLEL\n\n    ! work_total = nm1 * nm2\n    ! work_done = 0\n\n    ! t_start = omp_get_wtime()\n\n    ! write(*,*) \"QML: Non-alchemical Gaussian kernel progess:\"\n    !$OMP PARALLEL DO private(l2) shared(work_total) schedule(dynamic)\n    do a = 1, nm1\n\n        ! if (omp_get_thread_num() == 0) then\n\n            ! t_elapsed = omp_get_wtime() - t_start\n            ! t_eta = t_elapsed * work_total / work_done - t_elapsed\n\n         ! write(*,\"(F10.1, A, F10.1, A, F10.1, A, F10.1, A)\") dble(work_done) / dble(work_total) * 100.0d0 , \" %\", &\n         !     & t_eta, \" s\", t_elapsed, \" s\", t_elapsed + t_eta, \" s\"\n          ! write(*,\"(A, F10.1, A)\") \"elapsed\", omp_get_wtime() - t_start, \"s\"\n\n\n\n\n          ! write(*,\"(A, F10.1, A)\") \"eta\", (omp_get_wtime() - t_start) * dble(work_total) / dble(work_done) &\n          !    & - (omp_get_wtime() - t_start), \"s\"\n        ! endif\n\n        ! Molecule 2\n        do b = 1, nm2\n\n            ! Atom in Molecule 1\n            do j1 = 1, n1(a)\n\n                !Atom in Molecule2\n                do j2 = 1, n2(b)\n\n                    if (q1(j1,a) == q2(j2,b)) then\n\n                        l2 = sum((x1(a,j1,:) - x2(b,j2,:))**2)\n                        kernel(:, b, a) = kernel(:, b, a) + exp(l2 * inv_sigma2(:))\n\n                    endif\n\n                enddo\n            enddo\n\n        enddo\n\n        ! !$OMP ATOMIC\n        ! work_done = work_done + nm2\n        ! !$OMP END ATOMIC\n\n    enddo\n    !$OMP END PARALLEL do\n\n    ! write(*,\"(F10.1, A)\") dble(work_done) / dble(work_total) * 100.0d0 , \" %\"\n    ! write(*,*) \"QML: Non-alchemical Gaussian kernel completed!\"\n\nend subroutine flocal_kernels\n\n\nsubroutine fsymmetric_local_kernels(x1, q1, n1, nm1, sigmas, nsigmas, kernel)\n\n    ! use omp_lib, only: omp_get_thread_num, omp_get_wtime\n\n    implicit none\n\n    double precision, dimension(:,:,:), intent(in) :: x1\n    integer, dimension(:,:), intent(in) :: q1\n    integer, dimension(:), intent(in) :: n1\n    integer, intent(in) :: nm1\n\n    double precision, dimension(:), intent(in) :: sigmas\n    integer, intent(in) :: nsigmas\n\n    double precision, dimension(nsigmas,nm1,nm1), intent(out) :: kernel\n\n    integer :: j1, j2\n    integer :: a, b\n    integer :: i\n\n    integer :: work_done\n    integer :: work_total\n\n    integer :: rep_size\n    double precision, allocatable, dimension(:) :: inv_sigma2\n    double precision :: l2\n\n    double precision :: t_start\n    double precision :: t_elapsed\n    double precision :: t_eta\n\n    kernel = 0.0d0\n\n    rep_size = size(x1, dim=3)\n    allocate(inv_sigma2(nsigmas))\n\n    do i =1, nsigmas\n       inv_sigma2(i) = -1.0d0 / (2 * sigmas(i)**2)\n    enddo\n\n    ! work_total = (nm1 * (nm1 + 1)) / 2\n    ! work_done = 0\n\n    ! t_start = omp_get_wtime()\n\n    ! write(*,*) \"QML: Non-alchemical Gaussian kernel progess:\"\n    !$OMP PARALLEL DO private(l2) shared(work_done) schedule(dynamic)\n    do a = 1, nm1\n\n        ! ! if (omp_get_thread_num() == 0) then\n        ! !     write(*,\"(F10.1, A)\") dble(work_done) / dble(work_total) * 100.0d0 , \" %\"\n        ! ! endif\n\n        ! if (omp_get_thread_num() == 0) then\n\n        !     t_elapsed = omp_get_wtime() - t_start\n        !     t_eta = t_elapsed * work_total / work_done - t_elapsed\n\n        !  write(*,\"(F10.1, A, F10.1, A, F10.1, A, F10.1, A)\") dble(work_done) / dble(work_total) * 100.0d0 , \" %\", &\n        !      & t_eta, \" s\", t_elapsed, \" s\", t_elapsed + t_eta, \" s\"\n        !   ! write(*,\"(A, F10.1, A)\") \"elapsed\", omp_get_wtime() - t_start, \"s\"\n\n\n\n\n        !   ! write(*,\"(A, F10.1, A)\") \"eta\", (omp_get_wtime() - t_start) * dble(work_total) / dble(work_done) &\n        !   !    & - (omp_get_wtime() - t_start), \"s\"\n        ! endif\n\n        ! Molecule 2\n        do b = a, nm1\n\n            ! Atom in Molecule 1\n            do j1 = 1, n1(a)\n\n                !Atom in Molecule2\n                do j2 = 1, n1(b)\n\n                    if (q1(j1,a) == q1(j2,b)) then\n\n                        l2 = sum((x1(a,j1,:) - x1(b,j2,:))**2)\n                        kernel(:, b, a) = kernel(:, b, a) + exp(l2 * inv_sigma2(:))\n\n                    endif\n\n                enddo\n            enddo\n\n            if (b > a) then\n                kernel(:, a, b) = kernel(:, b, a)\n\n            endif\n\n        enddo\n\n        !$OMP ATOMIC\n        work_done = work_done + (nm1 - a + 1)\n        !$OMP END ATOMIC\n\n    enddo\n    !$OMP END PARALLEL do\n\n    write(*,\"(F10.1, A)\") dble(work_done) / dble(work_total) * 100.0d0 , \" %\"\n    write(*,*) \"QML: Non-alchemical Gaussian kernel completed!\"\n\n    deallocate(inv_sigma2)\n\nend subroutine fsymmetric_local_kernels\n\n\n\nsubroutine flocal_kernel(x1, x2, q1, q2, n1, n2, nm1, nm2, sigma, kernel)\n\n    implicit none\n\n    double precision, dimension(:,:,:), intent(in) :: x1\n    double precision, dimension(:,:,:), intent(in) :: x2\n\n    integer, dimension(:,:), intent(in) :: q1\n    integer, dimension(:,:), intent(in) :: q2\n\n    integer, dimension(:), intent(in) :: n1\n    integer, dimension(:), intent(in) :: n2\n\n    integer, intent(in) :: nm1\n    integer, intent(in) :: nm2\n\n    double precision, intent(in) :: sigma\n\n    double precision, dimension(nm2,nm1), intent(out) :: kernel\n\n    integer :: j1, j2\n    integer :: a, b\n\n    integer :: rep_size\n    double precision :: inv_sigma2\n    double precision :: l2\n\n    kernel = 0.0d0\n\n    rep_size = size(x1, dim=3)\n    inv_sigma2 = -1.0d0 / (2 * sigma**2)\n\n    !$OMP PARALLEL DO private(l2) schedule(dynamic)\n    do a = 1, nm1\n\n        ! Molecule 2\n        do b = 1, nm2\n\n            ! Atom in Molecule 1\n            do j1 = 1, n1(a)\n\n                !Atom in Molecule2\n                do j2 = 1, n2(b)\n\n                    if (q1(j1,a) == q2(j2,b)) then\n\n                       l2 = sum((x1(a,j1,:) - x2(b,j2,:))**2)\n                       kernel(b, a) = kernel(b, a) + exp(l2 * inv_sigma2)\n\n                    endif\n\n                enddo\n            enddo\n\n        enddo\n    enddo\n    !$OMP END PARALLEL do\n\nend subroutine flocal_kernel\n\n\nsubroutine fsymmetric_local_kernel(x1, q1, n1, nm1, sigma, kernel)\n\n    implicit none\n\n    double precision, dimension(:,:,:), intent(in) :: x1\n\n    integer, dimension(:,:), intent(in) :: q1\n\n    integer, dimension(:), intent(in) :: n1\n\n    integer, intent(in) :: nm1\n\n    double precision, intent(in) :: sigma\n\n    double precision, dimension(nm1,nm1), intent(out) :: kernel\n\n    integer :: j1, j2\n    integer :: a, b\n\n    integer :: rep_size\n    double precision :: inv_sigma2\n    double precision :: l2\n\n    kernel = 0.0d0\n\n    rep_size = size(x1, dim=3)\n    inv_sigma2 = -1.0d0 / (2 * sigma**2)\n\n    !$OMP PARALLEL DO private(l2) schedule(dynamic)\n    do a = 1, nm1\n\n        ! Molecule 2\n        do b = a, nm1\n\n            ! Atom in Molecule 1\n            do j1 = 1, n1(a)\n\n                !Atom in Molecule2\n                do j2 = 1, n1(b)\n\n                    if (q1(j1,a) == q1(j2,b)) then\n\n                        l2 = sum((x1(a,j1,:) - x1(b,j2,:))**2)\n                        kernel(a, b) = kernel(a, b) + exp(l2 * inv_sigma2)\n\n                    endif\n\n                enddo\n            enddo\n\n            if (b > a) then\n                kernel(b, a) = kernel(a, b)\n\n            endif\n\n        enddo\n    enddo\n    !$OMP END PARALLEL do\n\nend subroutine fsymmetric_local_kernel\n\n\nsubroutine fatomic_local_kernel(x1, x2, q1, q2, n1, n2, nm1, nm2, na1, sigma, kernel)\n\n    implicit none\n\n    double precision, dimension(:,:,:), intent(in) :: x1\n    double precision, dimension(:,:,:), intent(in) :: x2\n\n    integer, dimension(:,:), intent(in) :: q1\n    integer, dimension(:,:), intent(in) :: q2\n\n    integer, dimension(:), intent(in) :: n1\n    integer, dimension(:), intent(in) :: n2\n\n    integer, intent(in) :: nm1\n    integer, intent(in) :: nm2\n    integer, intent(in) :: na1\n\n    double precision, intent(in) :: sigma\n\n    double precision, dimension(nm2,na1), intent(out) :: kernel\n\n    integer :: j1, j2\n    integer :: a, b\n    integer :: idx1_start, idx1\n\n    integer :: rep_size\n    double precision :: inv_sigma2\n    double precision :: l2\n\n    kernel = 0.0d0\n\n    rep_size = size(x1, dim=3)\n\n    inv_sigma2 = -1.0d0 / (2 * sigma**2)\n\n    !$OMP PARALLEL DO private(idx1_start, idx1, l2) schedule(dynamic)\n    do a = 1, nm1\n\n        idx1_start = sum(n1(:a)) - n1(a)\n\n        ! Molecule 2\n        do b = 1, nm2\n\n            ! Atom in Molecule 1\n            do j1 = 1, n1(a)\n\n                idx1 = idx1_start + j1\n\n                !Atom in Molecule2\n                do j2 = 1, n2(b)\n\n                    if (q1(j1,a) == q2(j2,b)) then\n\n                        l2 = sum((x1(a,j1,:) - x2(b,j2,:))**2)\n                        kernel(b,idx1) = kernel(b,idx1) + exp(l2 * inv_sigma2)\n\n                    endif\n\n                enddo\n            enddo\n\n        enddo\n    enddo\n    !$OMP END PARALLEL do\n\nend subroutine fatomic_local_kernel\n\n\nsubroutine fatomic_local_gradient_kernel(x1, x2, dx2, q1, q2, n1, n2, nm1, nm2, na1, naq2, sigma, kernel)\n\n    implicit none\n\n    double precision, dimension(:,:,:), intent(in) :: x1\n    double precision, dimension(:,:,:), intent(in) :: x2\n\n    double precision, dimension(:,:,:,:,:), intent(in) :: dx2\n\n    integer, dimension(:,:), intent(in) :: q1\n    integer, dimension(:,:), intent(in) :: q2\n\n    integer, dimension(:), intent(in) :: n1\n    integer, dimension(:), intent(in) :: n2\n\n    integer, intent(in) :: nm1\n    integer, intent(in) :: nm2\n    integer, intent(in) :: na1\n    integer, intent(in) :: naq2\n\n    double precision, intent(in) :: sigma\n\n    double precision, dimension(naq2,na1), intent(out) :: kernel\n\n    integer :: i2, j1, j2\n    integer :: xyz2\n    integer :: a, b\n    integer :: idx1_start, idx2_end, idx2_start, idx2, idx1\n\n    integer :: rep_size\n\n    double precision :: expd\n    double precision :: inv_2sigma2\n    double precision :: inv_sigma2\n\n    double precision, allocatable, dimension(:) :: d\n    double precision, allocatable, dimension(:,:,:,:) :: sorted_derivs\n\n\n    rep_size = size(x1, dim=3)\n    allocate(d(rep_size))\n\n    inv_2sigma2 = -1.0d0 / (2 * sigma**2)\n    inv_sigma2 = -1.0d0 / (sigma**2)\n\n    allocate(sorted_derivs(rep_size,maxval(n2)*3,maxval(n2),nm2))\n\n    sorted_derivs = 0.0d0\n\n    ! Presort the representation derivatives\n    do b = 1, nm2\n        do i2 = 1, n2(b)\n            idx2 = 0\n\n            do j2 = 1, n2(b)\n\n                do xyz2 = 1, 3\n                    idx2 = idx2 + 1\n\n                    sorted_derivs(:,idx2,i2,b) = dx2(b, i2,:,j2,xyz2)\n\n                enddo\n            enddo\n        enddo\n    enddo\n\n    kernel = 0.0d0\n\n    !$OMP PARALLEL DO PRIVATE(idx2_end,idx2_start,d,expd,idx1_start,idx1) schedule(dynamic)\n    do a = 1, nm1\n\n        idx1_start = sum(n1(:a)) - n1(a) + 1\n\n        ! Atom in Molecule 1\n        do j1 = 1, n1(a)\n\n            idx1 = idx1_start - 1 + j1\n\n            ! Molecule 2\n            do b = 1, nm2\n\n                idx2_start = (sum(n2(:b)) - n2(b))*3 + 1\n                idx2_end = sum(n2(:b))*3\n\n                !Atom in Molecule2\n                do j2 = 1, n2(b)\n\n                    if (q1(j1,a) == q2(j2,b)) then\n                        ! Calculate the distance vector, and some intermediate results\n                        d(:) = x1(a,j1,:)- x2(b,j2,:)\n                        expd = inv_sigma2 * exp(sum(d**2) * inv_2sigma2)\n\n                        ! Add the dot product to the kernel in one BLAS call\n                        call dgemv(\"T\", rep_size, n2(b)*3, expd, sorted_derivs(:,:n2(b)*3,j2,b), &\n                            & rep_size, d, 1, 1.0d0, kernel(idx2_start:idx2_end,idx1), 1)\n                    endif\n\n                enddo\n            enddo\n        enddo\n    enddo\n    !$OMP END PARALLEL do\n\n    deallocate(sorted_derivs)\n    deallocate(d)\n\nend subroutine fatomic_local_gradient_kernel\n\n\n! NOTE: Legacy code without any fancy BLAS calls, for reference\n!\n! subroutine fatomic_local_gradient_kernel(x1, x2, dx2, q1, q2, n1, n2, nm1, nm2, na1, naq2, sigma, kernel)\n!\n!     implicit none\n!\n!     double precision, dimension(:,:,:), intent(in) :: x1\n!     double precision, dimension(:,:,:), intent(in) :: x2\n!\n!     double precision, dimension(:,:,:,:,:), intent(in) :: dx2\n!\n!     integer, dimension(:,:), intent(in) :: q1\n!     integer, dimension(:,:), intent(in) :: q2\n!\n!     integer, dimension(:), intent(in) :: n1\n!     integer, dimension(:), intent(in) :: n2\n!\n!     integer, intent(in) :: nm1\n!     integer, intent(in) :: nm2\n!     integer, intent(in) :: na1\n!     integer, intent(in) :: naq2\n!\n!     double precision, intent(in) :: sigma\n!\n!     double precision, dimension(naq2,na1), intent(out) :: kernel\n!\n!     integer :: i2, j1, j2\n!     integer :: na, nb, xyz2\n!     integer :: a, b\n!     integer :: idx1_end, idx1_start, idx2_end, idx2_start, idx2, idx1\n!\n!     integer :: rep_size\n!\n!     double precision :: expd\n!     double precision :: inv_2sigma2\n!     double precision :: inv_sigma2\n!\n!     double precision, allocatable, dimension(:) :: d\n!\n!     rep_size = size(x1, dim=3)\n!     allocate(d(rep_size))\n!\n!     inv_2sigma2 = -1.0d0 / (2 * sigma**2)\n!     inv_sigma2 = -1.0d0 / (sigma**2)\n!\n!     kernel = 0.0d0\n!\n!     ! Molecule 1\n!     do a = 1, nm1\n!\n!         na = n1(a)\n!\n!         idx1_end = sum(n1(:a))\n!         idx1_start = idx1_end - na + 1\n!\n!\n!         ! Atom in Molecule 1\n!         do j1 = 1, na\n!             idx1 = idx1_start - 1 + j1\n!\n!             ! Molecule 2\n!             do b = 1, nm2\n!                 nb = n2(b)\n!\n!                 idx2_end = sum(n2(:b))\n!                 idx2_start = idx2_end - nb + 1\n!\n!                 !Atom in Molecule2\n!                 do j2 = 1, nb\n!\n!                     if (q1(j1,a) == q2(j2,b)) then\n!\n!                         d(:) = x1(a,j1,:)- x2(b,j2,:)\n!                         ! expd = -1.0d0/sigma**2 * exp(-(norm2(d)**2) / (2 * sigma**2))\n!                         expd = inv_sigma2 * exp((norm2(d)**2) * inv_2sigma2) ! Possibly 4??\n!\n!                         ! Derivative WRT this atom in Molecule 2\n!                         do i2 = 1, nb\n!\n!                                 ! Loop over XYZ\n!                                 do xyz2 = 1, 3\n!\n!                                     idx2 = (idx2_start-1)*3 + (i2-1)*3 + xyz2\n!                                     kernel(idx2, idx1) = kernel(idx2, idx1) +  expd * dot_product(d, dx2(b, j2,:,i2,xyz2))\n!\n!                                 enddo\n!\n!                             endif\n!                         enddo\n!\n!                     endif\n!\n!                 enddo\n!             enddo\n!         enddo\n!     enddo\n!\n!\n!\n!\n! end subroutine fatomic_local_gradient_kernel\n\n\nsubroutine flocal_gradient_kernel(x1, x2, dx2, q1, q2, n1, n2, nm1, nm2, naq2, sigma, kernel)\n\n    implicit none\n\n    double precision, dimension(:,:,:), intent(in) :: x1\n    double precision, dimension(:,:,:), intent(in) :: x2\n\n    double precision, dimension(:,:,:,:,:), intent(in) :: dx2\n\n    integer, dimension(:,:), intent(in) :: q1\n    integer, dimension(:,:), intent(in) :: q2\n\n    integer, dimension(:), intent(in) :: n1\n    integer, dimension(:), intent(in) :: n2\n\n    integer, intent(in) :: nm1\n    integer, intent(in) :: nm2\n    integer, intent(in) :: naq2\n\n    double precision, intent(in) :: sigma\n\n    double precision, dimension(naq2,nm1), intent(out) :: kernel\n\n    integer :: i2, j1, j2\n    integer :: nb, xyz2\n    integer :: a, b\n    integer :: idx2_end, idx2_start, idx2\n\n    integer :: rep_size\n\n    double precision :: expd, inv_2sigma2, inv_sigma2\n\n    double precision, allocatable, dimension(:) :: d\n    double precision, allocatable, dimension(:,:,:,:) :: sorted_derivs\n\n    rep_size = size(x1, dim=3)\n    allocate(d(rep_size))\n\n    inv_2sigma2 = -1.0d0 / (2 * sigma**2)\n    inv_sigma2 = -1.0d0 / (sigma**2)\n\n    kernel = 0.0d0\n\n\n    allocate(sorted_derivs(rep_size,maxval(n2)*3,maxval(n2),nm2))\n\n    sorted_derivs = 0.0d0\n\n    ! Presort the representation derivatives\n    do b = 1, nm2\n        do i2 = 1, n2(b)\n            idx2 = 0\n\n            do j2 = 1, n2(b)\n\n                do xyz2 = 1, 3\n                    idx2 = idx2 + 1\n\n                    sorted_derivs(:,idx2,i2,b) = dx2(b, i2,:,j2,xyz2)\n\n                enddo\n            enddo\n        enddo\n    enddo\n\n    ! Molecule 1\n    !$OMP PARALLEL DO PRIVATE(idx2_end,idx2_start,d,expd) schedule(dynamic)\n    do a = 1, nm1\n\n        ! Atom in Molecule 1\n        do j1 = 1, n1(a)\n\n            ! Molecule 2\n            do b = 1, nm2\n                nb = n2(b)\n\n                idx2_start = (sum(n2(:b)) - n2(b))*3 + 1\n                idx2_end = sum(n2(:b))*3\n\n                !Atom in Molecule2\n                do j2 = 1, n2(b)\n\n                    if (q1(j1,a) == q2(j2,b)) then\n                        ! Calculate the distance vector, and some intermediate results\n                        d(:) = x1(a,j1,:)- x2(b,j2,:)\n                        expd = inv_sigma2 * exp(sum(d**2) * inv_2sigma2)\n\n                        ! Add the dot products to the kernel in one BLAS call\n                        call dgemv(\"T\", rep_size, n2(b)*3, expd, sorted_derivs(:,:n2(b)*3,j2,b), &\n                            & rep_size, d, 1, 1.0d0, kernel(idx2_start:idx2_end,a), 1)\n                    endif\n\n                enddo\n            enddo\n        enddo\n    enddo\n    !$OMP END PARALLEL do\n\n    deallocate(sorted_derivs)\n    deallocate(d)\n\nend subroutine flocal_gradient_kernel\n\n\nsubroutine fgdml_kernel(x1, x2, dx1, dx2, q1, q2, n1, n2, nm1, nm2, na1, na2, sigma, kernel)\n\n    implicit none\n\n    double precision, dimension(:,:,:), intent(in) :: x1\n    double precision, dimension(:,:,:), intent(in) :: x2\n\n    double precision, dimension(:,:,:,:,:), intent(in) :: dx1\n    double precision, dimension(:,:,:,:,:), intent(in) :: dx2\n\n    integer, dimension(:,:), intent(in) :: q1\n    integer, dimension(:,:), intent(in) :: q2\n\n    integer, dimension(:), intent(in) :: n1\n    integer, dimension(:), intent(in) :: n2\n\n    integer, intent(in) :: nm1\n    integer, intent(in) :: nm2\n    integer, intent(in) :: na1\n    integer, intent(in) :: na2\n\n    double precision, intent(in) :: sigma\n\n    double precision, dimension(na2*3,na1*3), intent(out) :: kernel\n\n    integer :: i1, i2, j2, k\n    integer :: xyz2\n    integer :: a, b\n    integer :: idx1_end, idx1_start, idx2_end, idx2_start, idx2\n\n    integer :: rep_size\n\n    double precision :: expd, expdiag\n\n    double precision :: inv_2sigma2\n    double precision :: inv_sigma4\n    double precision :: sigma2\n\n    double precision, allocatable, dimension(:) :: d\n\n    double precision, allocatable, dimension(:,:) :: hess\n    double precision, allocatable, dimension(:,:) :: partial\n\n    double precision, allocatable, dimension(:,:,:,:) :: sorted_derivs1\n    double precision, allocatable, dimension(:,:,:,:) :: sorted_derivs2\n\n    rep_size = size(x1, dim=3)\n    allocate(d(rep_size))\n    allocate(partial(rep_size,maxval(n2)*3))\n    partial = 0.0d0\n    allocate(hess(rep_size, rep_size))\n\n    allocate(sorted_derivs1(rep_size,maxval(n1)*3,maxval(n1),nm1))\n    allocate(sorted_derivs2(rep_size,maxval(n2)*3,maxval(n2),nm2))\n\n    sorted_derivs1 = 0.0d0\n    sorted_derivs2 = 0.0d0\n\n    ! Presort the representation derivatives\n    do b = 1, nm2\n        do i2 = 1, n2(b)\n            idx2 = 0\n\n            do j2 = 1, n2(b)\n\n                do xyz2 = 1, 3\n                    idx2 = idx2 + 1\n\n                    sorted_derivs2(:,idx2,i2,b) = dx2(b, i2,:,j2,xyz2)\n\n                enddo\n            enddo\n        enddo\n    enddo\n\n    ! Presort the representation derivatives\n    do b = 1, nm1\n        do i2 = 1, n1(b)\n            idx2 = 0\n\n            do j2 = 1, n1(b)\n\n                do xyz2 = 1, 3\n                    idx2 = idx2 + 1\n\n                    sorted_derivs1(:,idx2,i2,b) = dx1(b, i2,:,j2,xyz2)\n\n                enddo\n            enddo\n        enddo\n    enddo\n\n    ! Reset kernel\n    kernel = 0.0d0\n\n    ! Calculate these only once\n    inv_2sigma2 = -1.0d0 / (2 * sigma**2)\n    inv_sigma4 = -1.0d0 / (sigma**4)\n    sigma2 = -1.0d0 * sigma**2\n\n    !$OMP PARALLEL DO PRIVATE(idx1_start,idx2_start,d,expd,expdiag,hess,idx1_end,idx2_end,partial) schedule(dynamic)\n    do a = 1, nm1\n        idx1_start = (sum(n1(:a)) - n1(a))*3 + 1\n        idx1_end = sum(n1(:a))*3\n\n        do b = 1, nm2\n            idx2_start = (sum(n2(:b)) - n2(b))*3 + 1\n            idx2_end = sum(n2(:b))*3\n\n            ! Atoms A and B\n            do i1 = 1, n1(a)\n                do i2 = 1, n2(b)\n\n                    if (q1(i1,a) == q2(i2,b)) then\n\n                        ! Calculate the distance vector, and some intermediate results\n                        d(:) = x1(a,i1,:)- x2(b,i2,:)\n                        expd = inv_sigma4 * exp(sum(d**2) * inv_2sigma2)\n                        expdiag = sigma2 * expd\n\n                        ! Calculate the outer product of the distance\n                        hess = 0.0d0\n                        call dsyr(\"U\", rep_size, expd, d, 1, hess, rep_size)\n\n                        do k = 1, rep_size\n                           hess(k,k) = hess(k,k) + expdiag\n                        enddo\n\n                        ! ! Do the first half of the dot product, save in partial(:,:)\n                        ! call dsymm(\"L\", \"U\", rep_size, n1(a)*3, 1.0d0, hess(:,:), &\n                        !     & rep_size, sorted_derivs1(:,:n1(a)*3,i1,a), rep_size, &\n                        !     & 0.0d0, partial(:,:n1(a)*3), rep_size)\n\n                        ! ! Add the dot product to the kernel in one BLAS call\n                        ! call dgemm(\"T\", \"N\", n1(a)*3, n2(b)*3, rep_size, 1.0d0, &\n                        !     & partial(:,:n1(a)*3), rep_size, &\n                        !     & sorted_derivs2(:,:n2(b)*3,i2,b), rep_size, 1.0d0, &\n                        !     & kernel(idx1_start:idx1_end,idx2_start:idx2_end), n1(a)*3, 1)\n\n                        ! Do the first half of the dot product, save in partial(:,:)\n                        call dsymm(\"L\", \"U\", rep_size, n2(b)*3, 1.0d0, hess(:,:), &\n                            & rep_size, sorted_derivs2(:,:n2(b)*3,i2,b), rep_size, &\n                            & 0.0d0, partial(:,:n2(b)*3), rep_size)\n\n                        ! Add the dot product to the kernel in one BLAS call\n                        call dgemm(\"T\", \"N\", n2(b)*3, n1(a)*3, rep_size, 1.0d0, &\n                            & partial(:,:n2(b)*3), rep_size, &\n                            & sorted_derivs1(:,:n1(a)*3,i1,a), rep_size, 1.0d0, &\n                            & kernel(idx2_start:idx2_end,idx1_start:idx1_end), n2(b)*3, 1)\n\n                    endif\n\n                enddo\n            enddo\n\n        enddo\n    enddo\n    !$OMP END PARALLEL do\n\n    deallocate(hess)\n    deallocate(sorted_derivs1)\n    deallocate(sorted_derivs2)\n    deallocate(partial)\n    deallocate(d)\n\nend subroutine fgdml_kernel\n\n\nsubroutine fsymmetric_gdml_kernel(x1, dx1, q1, n1, nm1, na1, sigma, kernel)\n\n    implicit none\n\n    double precision, dimension(:,:,:), intent(in) :: x1\n\n    double precision, dimension(:,:,:,:,:), intent(in) :: dx1\n\n    integer, dimension(:,:), intent(in) :: q1\n\n    integer, dimension(:), intent(in) :: n1\n\n    integer, intent(in) :: nm1\n    integer, intent(in) :: na1\n\n    double precision, intent(in) :: sigma\n\n    double precision, dimension(na1*3,na1*3), intent(out) :: kernel\n\n    integer :: i1, i2, j2, k\n    integer :: xyz2\n    integer :: a, b\n    integer :: idx1_end, idx1_start, idx2_end, idx2_start, idx2\n\n    integer :: rep_size\n\n    double precision :: expd, expdiag\n\n    double precision :: inv_2sigma2\n    double precision :: inv_sigma4\n    double precision :: sigma2\n\n    double precision, allocatable, dimension(:) :: d\n\n    double precision, allocatable, dimension(:,:) :: hess\n    double precision, allocatable, dimension(:,:) :: partial\n\n    double precision, allocatable, dimension(:,:,:,:) :: sorted_derivs1\n\n    rep_size = size(x1, dim=3)\n    allocate(d(rep_size))\n    allocate(partial(rep_size,maxval(n1)*3))\n    partial = 0.0d0\n    allocate(hess(rep_size, rep_size))\n\n    allocate(sorted_derivs1(rep_size,maxval(n1)*3,maxval(n1),nm1))\n\n    sorted_derivs1 = 0.0d0\n\n    ! Presort the representation derivatives\n    do b = 1, nm1\n        do i2 = 1, n1(b)\n            idx2 = 0\n\n            do j2 = 1, n1(b)\n\n                do xyz2 = 1, 3\n                    idx2 = idx2 + 1\n\n                    sorted_derivs1(:,idx2,i2,b) = dx1(b, i2,:,j2,xyz2)\n\n                enddo\n            enddo\n        enddo\n    enddo\n\n    ! Reset kernel\n    kernel = 0.0d0\n\n    ! Calculate these only once\n    inv_2sigma2 = -1.0d0 / (2 * sigma**2)\n    inv_sigma4 = -1.0d0 / (sigma**4)\n    sigma2 = -1.0d0 * sigma**2\n\n    !$OMP PARALLEL DO PRIVATE(idx1_start,idx2_start,d,expd,expdiag,hess,idx1_end,idx2_end,partial) schedule(dynamic)\n    do a = 1, nm1\n        idx1_start = (sum(n1(:a)) - n1(a))*3 + 1\n        idx1_end = sum(n1(:a))*3\n\n        do b = a, nm1\n            idx2_start = (sum(n1(:b)) - n1(b))*3 + 1\n            idx2_end = sum(n1(:b))*3\n\n            ! Atoms A and B\n            do i1 = 1, n1(a)\n                do i2 = 1, n1(b)\n\n                    if (q1(i1,a) == q1(i2,b)) then\n                        ! Calculate the distance vector, and some intermediate results\n                        d(:) = x1(a,i1,:)- x1(b,i2,:)\n                        expd = inv_sigma4 * exp(sum(d**2) * inv_2sigma2)\n                        expdiag = sigma2 * expd\n\n                        ! Calculate the outer product of the distance\n                        hess = 0.0d0\n                        call dsyr(\"U\", rep_size, expd, d, 1, hess, rep_size)\n\n                        do k = 1, rep_size\n                           hess(k,k) = hess(k,k) + expdiag\n                        enddo\n\n                        ! Do the first half of the dot product, save in partial(:,:)\n                        call dsymm(\"L\", \"U\", rep_size, n1(a)*3, 1.0d0, hess(:,:), &\n                            & rep_size, sorted_derivs1(:,:n1(a)*3,i1,a), rep_size, &\n                            & 0.0d0, partial(:,:n1(a)*3), rep_size)\n\n                        ! Add the dot product to the kernel in one BLAS call\n                        call dgemm(\"T\", \"N\", n1(a)*3, n1(b)*3, rep_size, 1.0d0, &\n                            & partial(:,:n1(a)*3), rep_size, &\n                            & sorted_derivs1(:,:n1(b)*3,i2,b), rep_size, 1.0d0, &\n                            & kernel(idx1_start:idx1_end,idx2_start:idx2_end), n1(a)*3, 1)\n                    endif\n                enddo\n            enddo\n\n            if (b > a) then\n               kernel(idx2_start:idx2_end,idx1_start:idx1_end) &\n                & = transpose(kernel(idx1_start:idx1_end,idx2_start:idx2_end))\n            endif\n\n        enddo\n    enddo\n    !$OMP END PARALLEL do\n\n    deallocate(hess)\n    deallocate(sorted_derivs1)\n    deallocate(partial)\n    deallocate(d)\n\nend subroutine fsymmetric_gdml_kernel\n\n\nsubroutine fgaussian_process_kernel(x1, x2, dx1, dx2, q1, q2, n1, n2, nm1, nm2, na1, na2, sigma, kernel)\n\n    implicit none\n\n    double precision, dimension(:,:,:), intent(in) :: x1\n    double precision, dimension(:,:,:), intent(in) :: x2\n\n    double precision, dimension(:,:,:,:,:), intent(in) :: dx1\n    double precision, dimension(:,:,:,:,:), intent(in) :: dx2\n\n    integer, dimension(:,:), intent(in) :: q1\n    integer, dimension(:,:), intent(in) :: q2\n\n    integer, dimension(:), intent(in) :: n1\n    integer, dimension(:), intent(in) :: n2\n\n    integer, intent(in) :: nm1\n    integer, intent(in) :: nm2\n    integer, intent(in) :: na1\n    integer, intent(in) :: na2\n\n    double precision, intent(in) :: sigma\n\n    double precision, dimension(na2*3+nm2,na1*3+nm1), intent(out) :: kernel\n\n    integer :: i1, i2, j1, j2, k\n    integer :: xyz2\n    integer :: a, b\n    integer :: idx1_end, idx1_start, idx2_end, idx2_start, idx2\n\n    integer :: rep_size\n\n    double precision :: expd, expdiag\n\n    double precision :: inv_2sigma2\n    double precision :: inv_sigma2\n    double precision :: inv_sigma4\n    double precision :: sigma2\n\n    double precision, allocatable, dimension(:) :: d\n\n    double precision, allocatable, dimension(:,:) :: hess\n    double precision, allocatable, dimension(:,:) :: partial\n\n    double precision, allocatable, dimension(:,:,:,:) :: sorted_derivs1\n    double precision, allocatable, dimension(:,:,:,:) :: sorted_derivs2\n\n    ! Reset kernel\n    kernel = 0.0d0\n\n    ! Calculate these only once\n    inv_2sigma2 = -1.0d0 / (2 * sigma**2)\n    inv_sigma2 = -1.0d0 / (sigma**2)\n    inv_sigma4 = -1.0d0 / (sigma**4)\n    sigma2 = -1.0d0 * sigma**2\n\n    rep_size = size(x1, dim=3)\n    allocate(d(rep_size))\n    allocate(partial(rep_size,maxval(n2)*3))\n    partial = 0.0d0\n    allocate(hess(rep_size, rep_size))\n\n    allocate(sorted_derivs1(rep_size,maxval(n1)*3,maxval(n1),nm1))\n    allocate(sorted_derivs2(rep_size,maxval(n2)*3,maxval(n2),nm2))\n\n    sorted_derivs1 = 0.0d0\n    sorted_derivs2 = 0.0d0\n\n\n    ! Presort the representation derivatives\n    do b = 1, nm1\n        do i2 = 1, n1(b)\n            idx2 = 0\n\n            do j2 = 1, n1(b)\n\n                do xyz2 = 1, 3\n                    idx2 = idx2 + 1\n\n                    sorted_derivs1(:,idx2,i2,b) = dx1(b, i2,:,j2,xyz2)\n\n                enddo\n            enddo\n        enddo\n    enddo\n\n\n    ! Presort the representation derivatives\n    do b = 1, nm2\n        do i2 = 1, n2(b)\n            idx2 = 0\n\n            do j2 = 1, n2(b)\n\n                do xyz2 = 1, 3\n                    idx2 = idx2 + 1\n\n                    sorted_derivs2(:,idx2,i2,b) = dx2(b, i2,:,j2,xyz2)\n\n                enddo\n            enddo\n        enddo\n    enddo\n\n    ! write (*,*) \"Kernel\"\n\n    !$OMP PARALLEL DO private(d) schedule(dynamic)\n    do a = 1, nm1\n\n        ! Molecule 2\n        do b = 1, nm2\n\n            ! Atom in Molecule 1\n            do j1 = 1, n1(a)\n\n                !Atom in Molecule2\n                do j2 = 1, n2(b)\n\n                    if (q1(j1,a) == q2(j2,b)) then\n                        d(:) = x1(a,j1,:)- x2(b,j2,:)\n                        !kernel(a, b) = kernel(a, b) + exp((norm2(d)**2) * inv_2sigma2)\n                        kernel(b, a) = kernel(b, a) + exp(sum(d**2) * inv_2sigma2)\n                    endif\n\n                enddo\n            enddo\n\n        enddo\n    enddo\n    !$OMP END PARALLEL do\n\n    ! write (*,*) \"Kernel grad 1\"\n\n    ! Molecule 1\n    !$OMP PARALLEL DO PRIVATE(idx2_end,idx2_start,d,expd) schedule(dynamic)\n    do a = 1, nm1\n\n        ! Atom in Molecule 1\n        do j1 = 1, n1(a)\n\n            ! Molecule 2\n            do b = 1, nm2\n\n                idx2_start = (sum(n2(:b)) - n2(b))*3 + 1\n                idx2_end = sum(n2(:b))*3\n\n                !Atom in Molecule2\n                do j2 = 1, n2(b)\n\n                    if (q1(j1,a) == q2(j2,b)) then\n                        ! Calculate the distance vector, and some intermediate results\n                        d(:) = x1(a,j1,:)- x2(b,j2,:)\n                        expd = inv_sigma2 * exp(sum(d**2) * inv_2sigma2)\n\n                        ! Add the dot products to the kernel in one BLAS call\n                        call dgemv(\"T\", rep_size, n2(b)*3, expd, sorted_derivs2(:,:n2(b)*3,j2,b), &\n                            ! & rep_size, d, 1, 1.0d0, kernel(a,idx2_start+nm2:idx2_end+nm2), 1)\n                            & rep_size, d, 1, 1.0d0, kernel(idx2_start+nm2:idx2_end+nm2,a), 1)\n\n                    endif\n\n                enddo\n            enddo\n        enddo\n    enddo\n    !$OMP END PARALLEL do\n\n    ! write (*,*) \"Kernel grad 2\"\n\n    ! Molecule 1\n    !$OMP PARALLEL DO PRIVATE(idx1_end,idx1_start,d,expd) schedule(dynamic)\n    do a = 1, nm2\n\n        ! Atom in Molecule 1\n        do j1 = 1, n2(a)\n\n            ! Molecule 2\n            do b = 1, nm1\n\n                idx1_start = (sum(n1(:b)) - n1(b))*3 + 1\n                idx1_end = sum(n1(:b))*3\n\n                !Atom in Molecule2\n                do j2 = 1, n1(b)\n\n                    if (q2(j1,a) == q1(j2,b)) then\n\n                        ! Calculate the distance vector, and some intermediate results\n                        d(:) = x2(a,j1,:)- x1(b,j2,:)\n                        expd = inv_sigma2 * exp(sum(d**2) * inv_2sigma2)\n\n                        ! write(*,*) nm1,idx1_start+nm1,idx1_end+nm1,a\n\n                        ! Add the dot products to the kernel in one BLAS call\n                        call dgemv(\"T\", rep_size, n1(b)*3, expd, sorted_derivs1(:,:n1(b)*3,j2,b), &\n                            ! & rep_size, d, 1, 1.0d0, kernel(idx1_start+nm1:idx1_end+nm1,a), 1)\n                            & rep_size, d, 1, 1.0d0, kernel(a,idx1_start+nm1:idx1_end+nm1), 1)\n\n                   endif\n\n                enddo\n            enddo\n        enddo\n    enddo\n    !$OMP END PARALLEL do\n\n    ! write (*,*) \"Kernel hessian\"\n\n    !$OMP PARALLEL DO PRIVATE(idx1_start,idx2_start,d,expd,expdiag,hess,idx1_end,idx2_end,partial) schedule(dynamic)\n    do a = 1, nm1\n        idx1_start = (sum(n1(:a)) - n1(a))*3 + 1 + nm1\n        idx1_end = sum(n1(:a))*3 + nm1\n\n        do b = 1, nm2\n            idx2_start = (sum(n2(:b)) - n2(b))*3 + 1 + nm2\n            idx2_end = sum(n2(:b))*3 + nm2\n\n            ! Atoms A and B\n            do i1 = 1, n1(a)\n                do i2 = 1, n2(b)\n\n                    if (q1(i1,a) == q2(i2,b)) then\n\n                        ! Calculate the distance vector, and some intermediate results\n                        d(:) = x1(a,i1,:)- x2(b,i2,:)\n                        expd = inv_sigma4 * exp(sum(d**2) * inv_2sigma2)\n                        expdiag = sigma2 * expd\n\n                        ! Calculate the outer product of the distance\n                        hess = 0.0d0\n                        call dsyr(\"U\", rep_size, expd, d, 1, hess, rep_size)\n\n                        do k = 1, rep_size\n                           hess(k,k) = hess(k,k) + expdiag\n                        enddo\n\n                        ! ! Do the first half of the dot product, save in partial(:,:)\n                        ! call dsymm(\"L\", \"U\", rep_size, n1(a)*3, 1.0d0, hess(:,:), &\n                        !     & rep_size, sorted_derivs1(:,:n1(a)*3,i1,a), rep_size, &\n                        !     & 0.0d0, partial(:,:n1(a)*3), rep_size)\n\n                        ! ! Add the dot product to the kernel in one BLAS call\n                        ! call dgemm(\"T\", \"N\", n1(a)*3, n2(b)*3, rep_size, 1.0d0, &\n                        !     & partial(:,:n1(a)*3), rep_size, &\n                        !     & sorted_derivs2(:,:n2(b)*3,i2,b), rep_size, 1.0d0, &\n                        !     & kernel(idx1_start:idx1_end,idx2_start:idx2_end), n1(a)*3, 1)\n\n                        ! Do the first half of the dot product, save in partial(:,:)\n                        call dsymm(\"L\", \"U\", rep_size, n2(b)*3, 1.0d0, hess(:,:), &\n                            & rep_size, sorted_derivs2(:,:n2(b)*3,i2,b), rep_size, &\n                            & 0.0d0, partial(:,:n2(b)*3), rep_size)\n\n                        ! Add the dot product to the kernel in one BLAS call\n                        call dgemm(\"T\", \"N\", n2(b)*3, n1(a)*3, rep_size, 1.0d0, &\n                            & partial(:,:n2(b)*3), rep_size, &\n                            & sorted_derivs1(:,:n1(a)*3,i1,a), rep_size, 1.0d0, &\n                            & kernel(idx2_start:idx2_end,idx1_start:idx1_end), n2(b)*3, 1)\n\n                    endif\n\n                enddo\n            enddo\n\n        enddo\n    enddo\n    !$OMP END PARALLEL do\n\n    deallocate(hess)\n    deallocate(sorted_derivs1)\n    deallocate(sorted_derivs2)\n    deallocate(partial)\n    deallocate(d)\n\nend subroutine fgaussian_process_kernel\n\n\nsubroutine fsymmetric_gaussian_process_kernel(x1, dx1, q1, n1, nm1, na1, sigma, kernel)\n\n    implicit none\n\n    double precision, dimension(:,:,:), intent(in) :: x1\n\n    double precision, dimension(:,:,:,:,:), intent(in) :: dx1\n\n    integer, dimension(:,:), intent(in) :: q1\n\n    integer, dimension(:), intent(in) :: n1\n\n    integer, intent(in) :: nm1\n    integer, intent(in) :: na1\n\n    double precision, intent(in) :: sigma\n\n    double precision, dimension(na1*3+nm1,na1*3+nm1), intent(out) :: kernel\n\n    integer :: i1, i2, j1, j2, k\n    integer :: xyz2\n    integer :: a, b\n    integer :: idx1_end, idx1_start, idx2_end, idx2_start, idx2\n\n    integer :: rep_size\n\n    double precision :: expd, expdiag\n\n    double precision :: inv_2sigma2\n    double precision :: inv_sigma2\n    double precision :: inv_sigma4\n    double precision :: sigma2\n\n    double precision, allocatable, dimension(:) :: d\n\n    double precision, allocatable, dimension(:,:) :: hess\n    double precision, allocatable, dimension(:,:) :: partial\n\n    double precision, allocatable, dimension(:,:,:,:) :: sorted_derivs1\n\n    ! Reset kernel\n    kernel(:,:) = 0.0d0\n\n    ! Calculate these only once\n    inv_2sigma2 = -1.0d0 / (2 * sigma**2)\n    inv_sigma2 = -1.0d0 / (sigma**2)\n    inv_sigma4 = -1.0d0 / (sigma**4)\n    sigma2 = -1.0d0 * sigma**2\n    rep_size = size(x1, dim=3)\n\n    allocate(d(rep_size))\n\n    allocate(partial(rep_size,maxval(n1)*3))\n    partial(:,:) = 0.0d0\n\n    allocate(hess(rep_size, rep_size))\n\n    allocate(sorted_derivs1(rep_size,maxval(n1)*3,maxval(n1),nm1))\n    sorted_derivs1(:,:,:,:)= 0.0d0\n\n    ! Presort the representation derivatives\n    do b = 1, nm1\n        do i2 = 1, n1(b)\n            idx2 = 0\n\n            do j2 = 1, n1(b)\n\n                do xyz2 = 1, 3\n                    idx2 = idx2 + 1\n\n                    sorted_derivs1(:,idx2,i2,b) = dx1(b, i2,:,j2,xyz2)\n\n                enddo\n            enddo\n        enddo\n    enddo\n\n    ! write (*,*) \"Kernel\"\n\n    !$OMP PARALLEL DO private(d) schedule(dynamic)\n    do a = 1, nm1\n\n        ! Molecule 2\n        do b = a, nm1\n\n            ! Atom in Molecule 1\n            do j1 = 1, n1(a)\n\n                !Atom in Molecule2\n                do j2 = 1, n1(b)\n\n                    if (q1(j1,a) == q1(j2,b)) then\n                        d(:) = x1(a,j1,:)- x1(b,j2,:)\n                        kernel(a, b) = kernel(a, b) + exp(sum(d**2) * inv_2sigma2)\n                    endif\n\n                enddo\n            enddo\n\n            if (b > a) then\n                kernel(b, a) = kernel(a, b)\n\n            endif\n\n        enddo\n    enddo\n    !$OMP END PARALLEL do\n\n    ! write (*,*) \"Kernel grad 1\"\n\n    ! Molecule 1\n    !$OMP PARALLEL DO PRIVATE(idx2_end,idx2_start,d,expd) schedule(dynamic)\n    do a = 1, nm1\n\n        ! Atom in Molecule 1\n        do j1 = 1, n1(a)\n\n            ! Molecule 2\n            do b = 1, nm1\n\n                idx2_start = (sum(n1(:b)) - n1(b))*3 + 1\n                idx2_end = sum(n1(:b))*3\n\n                !Atom in Molecule2\n                do j2 = 1, n1(b)\n\n                    if (q1(j1,a) == q1(j2,b)) then\n                        ! Calculate the distance vector, and some intermediate results\n                        d(:) = x1(a,j1,:)- x1(b,j2,:)\n                        expd = inv_sigma2 * exp(sum(d**2) * inv_2sigma2)\n\n                        ! Add the dot products to the kernel in one BLAS call\n                        call dgemv(\"T\", rep_size, n1(b)*3, expd, sorted_derivs1(:,:n1(b)*3,j2,b), &\n                            & rep_size, d, 1, 1.0d0, kernel(a,idx2_start+nm1:idx2_end+nm1), 1)\n                    endif\n\n                enddo\n            enddo\n        enddo\n    enddo\n    !$OMP END PARALLEL do\n\n    kernel(nm1:, :nm1) = transpose(kernel(:nm1, nm1:))\n\n    ! write (*,*) \"Kernel hessian\"\n\n    !$OMP PARALLEL DO PRIVATE(idx1_start,idx2_start,d,expd,expdiag,hess,idx1_end,idx2_end,partial) schedule(dynamic)\n    do a = 1, nm1\n        idx1_start = (sum(n1(:a)) - n1(a))*3 + 1 + nm1\n        idx1_end = sum(n1(:a))*3 + nm1\n\n        do b = a, nm1\n            idx2_start = (sum(n1(:b)) - n1(b))*3 + 1 + nm1\n            idx2_end = sum(n1(:b))*3 + nm1\n\n            ! Atoms A and B\n            do i1 = 1, n1(a)\n                do i2 = 1, n1(b)\n\n                    if (q1(i1,a) == q1(i2,b)) then\n\n                        ! Calculate the distance vector, and some intermediate results\n                        d(:) = x1(a,i1,:)- x1(b,i2,:)\n                        expd = inv_sigma4 * exp(sum(d**2) * inv_2sigma2)\n                        expdiag = sigma2 * expd\n\n                        ! Calculate the outer product of the distance\n                        hess = 0.0d0\n                        call dsyr(\"U\", rep_size, expd, d, 1, hess, rep_size)\n\n                        do k = 1, rep_size\n                           hess(k,k) = hess(k,k) + expdiag\n                        enddo\n\n                        ! Do the first half of the dot product, save in partial(:,:)\n                        call dsymm(\"L\", \"U\", rep_size, n1(a)*3, 1.0d0, hess(:,:), &\n                            & rep_size, sorted_derivs1(:,:n1(a)*3,i1,a), rep_size, &\n                            & 0.0d0, partial(:,:n1(a)*3), rep_size)\n\n                        ! Add the dot product to the kernel in one BLAS call\n                        call dgemm(\"T\", \"N\", n1(a)*3, n1(b)*3, rep_size, 1.0d0, &\n                            & partial(:,:n1(a)*3), rep_size, &\n                            & sorted_derivs1(:,:n1(b)*3,i2,b), rep_size, 1.0d0, &\n                            & kernel(idx1_start:idx1_end,idx2_start:idx2_end), n1(a)*3, 1)\n\n                    endif\n\n                enddo\n            enddo\n\n            if (b > a) then\n               kernel(idx2_start:idx2_end,idx1_start:idx1_end) &\n                & = transpose(kernel(idx1_start:idx1_end,idx2_start:idx2_end))\n            endif\n\n        enddo\n    enddo\n    !$OMP END PARALLEL do\n\n    deallocate(hess)\n    deallocate(sorted_derivs1)\n    deallocate(partial)\n    deallocate(d)\n\nend subroutine fsymmetric_gaussian_process_kernel\n"
  },
  {
    "path": "qml/kernels/fkernels.f90",
    "content": "! MIT License\n!\n! Copyright (c) 2016 Anders Steen Christensen, Lars A. Bratholm, Felix A. Faber\n!\n! Permission is hereby granted, free of charge, to any person obtaining a copy\n! of this software and associated documentation files (the \"Software\"), to deal\n! in the Software without restriction, including without limitation the rights\n! to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n! copies of the Software, and to permit persons to whom the Software is\n! furnished to do so, subject to the following conditions:\n!\n! The above copyright notice and this permission notice shall be included in all\n! copies or substantial portions of the Software.\n!\n! THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n! IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n! FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n! AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n! LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n! OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n! SOFTWARE.\n\nmodule searchtools\n\n    implicit none\n\ncontains\n\nfunction searchsorted(all_values, sorted) result(cdf_idx)\n\n    implicit none\n\n    double precision, dimension(:), intent(in) :: all_values\n    double precision, dimension(:), intent(in) :: sorted\n\n    integer, allocatable, dimension(:) :: cdf_idx\n\n    double precision :: val\n\n    integer :: i, j, n, m\n\n    n = size(all_values)-1\n    m = size(sorted)\n\n    allocate(cdf_idx(n))\n\n    cdf_idx(:) = 0\n\n    do i = 1, n\n\n        val = all_values(i)\n\n        do j = 1, m\n\n           !write (*,*) i, j, sorted(j), val\n\n           ! if ((sorted(j) <= val) .and. (val < sorted(j+1)))  then\n           if (sorted(j) > val)  then\n\n                cdf_idx(i) = j - 1\n                !write(*,*) \"found\"\n                exit\n\n          !  endif\n    else !iif (val > maxval(sorted)) then\n           cdf_idx(i) = m\n        endif\n            \n        enddo\n\n    enddo\n\nend function searchsorted\n\nrecursive subroutine quicksort(a, first, last)\n  implicit none\n  double precision ::  a(*), x, t\n  integer first, last\n  integer i, j\n\n  x = a( (first+last) / 2 )\n  i = first\n  j = last\n  do\n     do while (a(i) < x)\n        i=i+1\n     end do\n     do while (x < a(j))\n        j=j-1\n     end do\n     if (i >= j) exit\n     t = a(i);  a(i) = a(j);  a(j) = t\n     i=i+1\n     j=j-1\n  end do\n  if (first < i-1) call quicksort(a, first, i-1)\n  if (j+1 < last)  call quicksort(a, j+1, last)\nend subroutine quicksort\n\nend module searchtools\n\nsubroutine fget_local_kernels_gaussian(q1, q2, n1, n2, sigmas, &\n        & nm1, nm2, nsigmas, kernels)\n\n    implicit none\n\n    double precision, dimension(:,:), intent(in) :: q1\n    double precision, dimension(:,:), intent(in) :: q2\n\n    ! List of numbers of atoms in each molecule\n    integer, dimension(:), intent(in) :: n1\n    integer, dimension(:), intent(in) :: n2\n\n    ! Sigma in the Gaussian kernel\n    double precision, dimension(:), intent(in) :: sigmas\n\n    ! Number of molecules\n    integer, intent(in) :: nm1\n    integer, intent(in) :: nm2\n\n    ! Number of sigmas\n    integer, intent(in) :: nsigmas\n\n    ! -1.0 / sigma^2 for use in the kernel\n    double precision, dimension(nsigmas) :: inv_sigma2\n\n    ! Resulting alpha vector\n    double precision, dimension(nsigmas,nm1,nm2), intent(out) :: kernels\n\n    ! Internal counters\n    integer :: a, b, i, j, k, ni, nj\n\n    ! Temporary variables necessary for parallelization\n    double precision, allocatable, dimension(:,:) :: atomic_distance\n\n    integer, allocatable, dimension(:) :: i_starts\n    integer, allocatable, dimension(:) :: j_starts\n\n    allocate(i_starts(nm1))\n    allocate(j_starts(nm2))\n\n    !$OMP PARALLEL DO\n    do i = 1, nm1\n        i_starts(i) = sum(n1(:i)) - n1(i)\n    enddo\n    !$OMP END PARALLEL DO\n\n    !$OMP PARALLEL DO\n    do j = 1, nm2\n        j_starts(j) = sum(n2(:j)) - n2(j)\n    enddo\n    !$OMP END PARALLEL DO\n\n    inv_sigma2(:) = -0.5d0 / (sigmas(:))**2\n    kernels(:,:,:) = 0.0d0\n\n    allocate(atomic_distance(maxval(n1), maxval(n2)))\n    atomic_distance(:,:) = 0.0d0\n\n    !$OMP PARALLEL DO PRIVATE(atomic_distance,ni,nj) SCHEDULE(dynamic) COLLAPSE(2)\n    do a = 1, nm1\n       do b = 1, nm2\n           nj = n2(b)\n           ni = n1(a)\n\n           atomic_distance(:,:) = 0.0d0\n           do i = 1, ni\n               do j = 1, nj\n\n                   atomic_distance(i, j) = sum((q1(:,i + i_starts(a)) - q2(:,j + j_starts(b)))**2)\n\n               enddo\n           enddo\n\n           do k = 1, nsigmas\n               kernels(k, a, b) =  sum(exp(atomic_distance(:ni,:nj) * inv_sigma2(k)))\n           enddo\n\n       enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    deallocate(atomic_distance)\n    deallocate(i_starts)\n    deallocate(j_starts)\n\nend subroutine fget_local_kernels_gaussian\n\nsubroutine fget_local_kernels_laplacian(q1, q2, n1, n2, sigmas, &\n        & nm1, nm2, nsigmas, kernels)\n\n    implicit none\n\n    double precision, dimension(:,:), intent(in) :: q1\n    double precision, dimension(:,:), intent(in) :: q2\n\n    ! List of numbers of atoms in each molecule\n    integer, dimension(:), intent(in) :: n1\n    integer, dimension(:), intent(in) :: n2\n\n    ! Sigma in the Gaussian kernel\n    double precision, dimension(:), intent(in) :: sigmas\n\n    ! Number of molecules\n    integer, intent(in) :: nm1\n    integer, intent(in) :: nm2\n\n    ! Number of sigmas\n    integer, intent(in) :: nsigmas\n\n    ! -1.0 / sigma^2 for use in the kernel\n    double precision, dimension(nsigmas) :: inv_sigma2\n\n    ! Resulting alpha vector\n    double precision, dimension(nsigmas,nm1,nm2), intent(out) :: kernels\n\n    ! Internal counters\n    integer :: a, b, i, j, k, ni, nj\n\n    ! Temporary variables necessary for parallelization\n    double precision, allocatable, dimension(:,:) :: atomic_distance\n\n    integer, allocatable, dimension(:) :: i_starts\n    integer, allocatable, dimension(:) :: j_starts\n\n    allocate(i_starts(nm1))\n    allocate(j_starts(nm2))\n\n    !$OMP PARALLEL DO\n    do i = 1, nm1\n        i_starts(i) = sum(n1(:i)) - n1(i)\n    enddo\n    !$OMP END PARALLEL DO\n\n    !$OMP PARALLEL DO\n    do j = 1, nm2\n        j_starts(j) = sum(n2(:j)) - n2(j)\n    enddo\n    !$OMP END PARALLEL DO\n\n    inv_sigma2(:) = -1.0d0 / sigmas(:)\n    kernels(:,:,:) = 0.0d0\n\n    allocate(atomic_distance(maxval(n1), maxval(n2)))\n    atomic_distance(:,:) = 0.0d0\n\n    !$OMP PARALLEL DO PRIVATE(atomic_distance,ni,nj) SCHEDULE(dynamic) COLLAPSE(2)\n     do a = 1, nm1\n        do b = 1, nm2\n            nj = n2(b)\n            ni = n1(a)\n\n            atomic_distance(:,:) = 0.0d0\n            do i = 1, ni\n                do j = 1, nj\n\n                    atomic_distance(i, j) = sum(abs(q1(:,i + i_starts(a)) - q2(:,j + j_starts(b))))\n\n                enddo\n            enddo\n\n\n            do k = 1, nsigmas\n                kernels(k, a, b) =  sum(exp(atomic_distance(:ni,:nj) * inv_sigma2(k)))\n            enddo\n\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    deallocate(atomic_distance)\n    deallocate(i_starts)\n    deallocate(j_starts)\n\nend subroutine fget_local_kernels_laplacian\n\nsubroutine fget_vector_kernels_laplacian(q1, q2, n1, n2, sigmas, &\n        & nm1, nm2, nsigmas, kernels)\n\n    implicit none\n\n    ! Descriptors for the training set\n    double precision, dimension(:,:,:), intent(in) :: q1\n    double precision, dimension(:,:,:), intent(in) :: q2\n\n    ! List of numbers of atoms in each molecule\n    integer, dimension(:), intent(in) :: n1\n    integer, dimension(:), intent(in) :: n2\n\n    ! Sigma in the Gaussian kernel\n    double precision, dimension(:), intent(in) :: sigmas\n\n    ! Number of molecules\n    integer, intent(in) :: nm1\n    integer, intent(in) :: nm2\n\n    ! Number of sigmas\n    integer, intent(in) :: nsigmas\n\n    ! -1.0 / sigma^2 for use in the kernel\n    double precision, dimension(nsigmas) :: inv_sigma\n\n    ! Resulting alpha vector\n    double precision, dimension(nsigmas,nm1,nm2), intent(out) :: kernels\n\n    ! Internal counters\n    integer :: i, j, k, ni, nj, ia, ja\n\n    ! Temporary variables necessary for parallelization\n    double precision, allocatable, dimension(:,:) :: atomic_distance\n\n    inv_sigma(:) = -1.0d0 / sigmas(:)\n\n    kernels(:,:,:) = 0.0d0\n\n    allocate(atomic_distance(maxval(n1), maxval(n2)))\n    atomic_distance(:,:) = 0.0d0\n\n    !$OMP PARALLEL DO PRIVATE(atomic_distance,ni,nj) SCHEDULE(dynamic) COLLAPSE(2)\n    do j = 1, nm2\n        do i = 1, nm1\n            ni = n1(i)\n            nj = n2(j)\n\n            atomic_distance(:,:) = 0.0d0\n\n            do ja = 1, nj\n                do ia = 1, ni\n\n                    atomic_distance(ia,ja) = sum(abs(q1(:,ia,i) - q2(:,ja,j)))\n\n                enddo\n            enddo\n\n            do k = 1, nsigmas\n                kernels(k, i, j) =  sum(exp(atomic_distance(:ni,:nj) * inv_sigma(k)))\n            enddo\n\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    deallocate(atomic_distance)\n\nend subroutine fget_vector_kernels_laplacian\n\nsubroutine fget_vector_kernels_gaussian(q1, q2, n1, n2, sigmas, &\n        & nm1, nm2, nsigmas, kernels)\n\n    implicit none\n\n    ! Representations (n_samples, n_max_atoms, rep_size)\n    double precision, dimension(:,:,:), intent(in) :: q1\n    double precision, dimension(:,:,:), intent(in) :: q2\n\n    ! List of numbers of atoms in each molecule\n    integer, dimension(:), intent(in) :: n1\n    integer, dimension(:), intent(in) :: n2\n\n    ! Sigma in the Gaussian kernel\n    double precision, dimension(:), intent(in) :: sigmas\n\n    ! Number of molecules\n    integer, intent(in) :: nm1\n    integer, intent(in) :: nm2\n\n    ! Number of sigmas\n    integer, intent(in) :: nsigmas\n\n    ! -1.0 / sigma^2 for use in the kernel\n    double precision, dimension(nsigmas) :: inv_sigma2\n\n    ! Resulting alpha vector\n    double precision, dimension(nsigmas,nm1,nm2), intent(out) :: kernels\n\n    ! Internal counters\n    integer :: i, j, k, ni, nj, ia, ja\n\n    ! Temporary variables necessary for parallelization\n    double precision, allocatable, dimension(:,:) :: atomic_distance\n\n    inv_sigma2(:) = -0.5d0 / (sigmas(:))**2\n\n\n    kernels(:,:,:) = 0.0d0\n\n    allocate(atomic_distance(maxval(n1), maxval(n2)))\n    atomic_distance(:,:) = 0.0d0\n\n    !$OMP PARALLEL DO PRIVATE(atomic_distance,ni,nj,ja,ia) SCHEDULE(dynamic) COLLAPSE(2)\n    do j = 1, nm2\n        do i = 1, nm1\n            ni = n1(i)\n            nj = n2(j)\n\n            atomic_distance(:,:) = 0.0d0\n\n            do ja = 1, nj\n                do ia = 1, ni\n\n                    atomic_distance(ia,ja) = sum((q1(:,ia,i) - q2(:,ja,j))**2)\n\n                enddo\n            enddo\n\n            do k = 1, nsigmas\n                kernels(k, i, j) =  sum(exp(atomic_distance(:ni,:nj) * inv_sigma2(k)))\n            enddo\n\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    deallocate(atomic_distance)\n\nend subroutine fget_vector_kernels_gaussian\n\nsubroutine fget_vector_kernels_gaussian_symmetric(q, n, sigmas, &\n        & nm, nsigmas, kernels)\n\n    implicit none\n\n    ! Representations (rep_size, n_samples, n_max_atoms)\n    double precision, dimension(:,:,:), intent(in) :: q\n\n    ! List of numbers of atoms in each molecule\n    integer, dimension(:), intent(in) :: n\n\n    ! Sigma in the Gaussian kernel\n    double precision, dimension(:), intent(in) :: sigmas\n\n    ! Number of molecules\n    integer, intent(in) :: nm\n\n    ! Number of sigmas\n    integer, intent(in) :: nsigmas\n\n    ! Resulting kernels\n    double precision, dimension(nsigmas,nm,nm), intent(out) :: kernels\n\n    ! Temporary variables necessary for parallelization\n    double precision, allocatable, dimension(:,:) :: atomic_distance\n    double precision, allocatable, dimension(:) :: inv_sigma2\n\n    ! Internal counters\n    integer :: i, j, k, ni, nj, ia, ja\n    double precision :: val\n\n    allocate(inv_sigma2(nsigmas))\n\n    inv_sigma2 = -0.5d0 / (sigmas)**2\n\n    kernels = 1.0d0\n\n    i = size(q, dim=3)\n    allocate(atomic_distance(i,i))\n    atomic_distance(:,:) = 0.0d0\n\n    !$OMP PARALLEL DO PRIVATE(atomic_distance,ni,nj,ja,ia,val) SCHEDULE(dynamic) COLLAPSE(2)\n    do j = 1, nm\n        do i = 1, nm\n            if (i .lt. j) cycle\n            ni = n(i)\n            nj = n(j)\n\n            atomic_distance(:,:) = 0.0d0\n\n            do ja = 1, nj\n                do ia = 1, ni\n\n                    atomic_distance(ia,ja) = sum((q(:,ia,i) - q(:,ja,j))**2)\n\n                enddo\n            enddo\n\n            do k = 1, nsigmas\n                val = sum(exp(atomic_distance(:ni,:nj) * inv_sigma2(k)))\n                kernels(k, i, j) = val\n                kernels(k, j, i) = val\n            enddo\n\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    deallocate(atomic_distance)\n    deallocate(inv_sigma2)\n\nend subroutine fget_vector_kernels_gaussian_symmetric\n\nsubroutine fget_vector_kernels_laplacian_symmetric(q, n, sigmas, &\n        & nm, nsigmas, kernels)\n\n    implicit none\n\n    ! Representations (rep_size, n_samples, n_max_atoms)\n    double precision, dimension(:,:,:), intent(in) :: q\n\n    ! List of numbers of atoms in each molecule\n    integer, dimension(:), intent(in) :: n\n\n    ! Sigma in the Laplacian kernel\n    double precision, dimension(:), intent(in) :: sigmas\n\n    ! Number of molecules\n    integer, intent(in) :: nm\n\n    ! Number of sigmas\n    integer, intent(in) :: nsigmas\n\n    ! Resulting kernels\n    double precision, dimension(nsigmas,nm,nm), intent(out) :: kernels\n\n    ! Temporary variables necessary for parallelization\n    double precision, allocatable, dimension(:,:) :: atomic_distance\n    double precision, allocatable, dimension(:) :: inv_sigma2\n\n    ! Internal counters\n    integer :: i, j, k, ni, nj, ia, ja\n    double precision :: val\n\n    allocate(inv_sigma2(nsigmas))\n\n    inv_sigma2 = -1.0d0 / sigmas\n\n    kernels = 1.0d0\n\n    i = size(q, dim=3)\n    allocate(atomic_distance(i,i))\n    atomic_distance(:,:) = 0.0d0\n\n    !$OMP PARALLEL DO PRIVATE(atomic_distance,ni,nj,ja,ia,val) SCHEDULE(dynamic) COLLAPSE(2)\n    do j = 1, nm\n        do i = 1, nm\n            if (i .lt. j) cycle\n            ni = n(i)\n            nj = n(j)\n\n            atomic_distance(:,:) = 0.0d0\n\n            do ja = 1, nj\n                do ia = 1, ni\n\n                    atomic_distance(ia,ja) = sum(abs(q(:,ia,i) - q(:,ja,j)))\n\n                enddo\n            enddo\n\n            do k = 1, nsigmas\n                val = sum(exp(atomic_distance(:ni,:nj) * inv_sigma2(k)))\n                kernels(k, i, j) = val\n                kernels(k, j, i) = val\n            enddo\n\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    deallocate(atomic_distance)\n    deallocate(inv_sigma2)\n\nend subroutine fget_vector_kernels_laplacian_symmetric\n\nsubroutine fgaussian_kernel(a, na, b, nb, k, sigma)\n\n    implicit none\n\n    double precision, dimension(:,:), intent(in) :: a\n    double precision, dimension(:,:), intent(in) :: b\n\n    integer, intent(in) :: na, nb\n\n    double precision, dimension(:,:), intent(inout) :: k\n    double precision, intent(in) :: sigma\n\n    double precision, allocatable, dimension(:) :: temp\n\n    double precision :: inv_sigma\n    integer :: i, j\n\n    inv_sigma = -0.5d0 / (sigma*sigma)\n\n    allocate(temp(size(a, dim=1)))\n\n    !$OMP PARALLEL DO PRIVATE(temp) COLLAPSE(2)\n    do i = 1, nb\n        do j = 1, na\n            temp(:) = a(:,j) - b(:,i)\n            k(j,i) = exp(inv_sigma * dot_product(temp,temp))\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    deallocate(temp)\n\nend subroutine fgaussian_kernel\n\nsubroutine fgaussian_kernel_symmetric(x, n, k, sigma)\n\n    implicit none\n\n    double precision, dimension(:,:), intent(in) :: x\n\n    integer, intent(in) :: n\n\n    double precision, dimension(:,:), intent(inout) :: k\n    double precision, intent(in) :: sigma\n\n    double precision, allocatable, dimension(:) :: temp\n    double precision :: val\n\n    double precision :: inv_sigma\n    integer :: i, j\n\n    inv_sigma = -0.5d0 / (sigma*sigma)\n\n    k = 1.0d0\n\n    allocate(temp(size(x, dim=1)))\n\n    !$OMP PARALLEL DO PRIVATE(temp, val) SCHEDULE(dynamic)\n    do i = 1, n\n        do j = i, n\n            temp = x(:,j) - x(:,i)\n            val = exp(inv_sigma * dot_product(temp,temp))\n            k(j,i) = val\n            k(i,j) = val\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    deallocate(temp)\n\n\nend subroutine fgaussian_kernel_symmetric\n\nsubroutine flaplacian_kernel(a, na, b, nb, k, sigma)\n\n    implicit none\n\n    double precision, dimension(:,:), intent(in) :: a\n    double precision, dimension(:,:), intent(in) :: b\n\n    integer, intent(in) :: na, nb\n\n    double precision, dimension(:,:), intent(inout) :: k\n    double precision, intent(in) :: sigma\n\n    double precision :: inv_sigma\n\n    integer :: i, j\n\n    inv_sigma = -1.0d0 / sigma\n\n    !$OMP PARALLEL DO COLLAPSE(2)\n    do i = 1, nb\n        do j = 1, na\n            k(j,i) = exp(inv_sigma * sum(abs(a(:,j) - b(:,i))))\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\nend subroutine flaplacian_kernel\n\nsubroutine flaplacian_kernel_symmetric(x, n, k, sigma)\n\n    implicit none\n\n    double precision, dimension(:,:), intent(in) :: x\n\n    integer, intent(in) :: n\n\n    double precision, dimension(:,:), intent(inout) :: k\n    double precision, intent(in) :: sigma\n\n    double precision :: val\n\n    double precision :: inv_sigma\n    integer :: i, j\n\n    inv_sigma = -1.0d0 / sigma\n\n    k = 1.0d0\n\n    !$OMP PARALLEL DO PRIVATE(val) SCHEDULE(dynamic)\n    do i = 1, n\n        do j = i, n\n            val = exp(inv_sigma * sum(abs(x(:,j) - x(:,i))))\n            k(j,i) = val\n            k(i,j) = val\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n\nend subroutine flaplacian_kernel_symmetric\n\nsubroutine flinear_kernel(a, na, b, nb, k)\n\n    implicit none\n\n    double precision, dimension(:,:), intent(in) :: a\n    double precision, dimension(:,:), intent(in) :: b\n\n    integer, intent(in) :: na, nb\n\n    double precision, dimension(:,:), intent(inout) :: k\n\n    integer :: i, j\n\n!$OMP PARALLEL DO COLLAPSE(2)\n    do i = 1, nb\n        do j = 1, na\n            k(j,i) = dot_product(a(:,j), b(:,i))\n        enddo\n    enddo\n!$OMP END PARALLEL DO\n\nend subroutine flinear_kernel\n\n\nsubroutine fmatern_kernel_l2(a, na, b, nb, k, sigma, order)\n\n    implicit none\n\n    double precision, dimension(:,:), intent(in) :: a\n    double precision, dimension(:,:), intent(in) :: b\n\n    integer, intent(in) :: na, nb\n\n    double precision, dimension(:,:), intent(inout) :: k\n    double precision, intent(in) :: sigma\n    integer, intent(in) :: order\n\n    double precision, allocatable, dimension(:) :: temp\n\n    double precision :: inv_sigma, inv_sigma2, d, d2\n    integer :: i, j\n\n    allocate(temp(size(a, dim=1)))\n\n    if (order == 0) then\n        inv_sigma = - 1.0d0 / sigma\n\n        !$OMP PARALLEL DO PRIVATE(temp) COLLAPSE(2)\n        do i = 1, nb\n            do j = 1, na\n                temp(:) = a(:,j) - b(:,i)\n                k(j,i) = exp(inv_sigma * sqrt(sum(temp*temp)))\n            enddo\n        enddo\n        !$OMP END PARALLEL DO\n    else if (order == 1) then\n        inv_sigma = - sqrt(3.0d0) / sigma\n\n        !$OMP PARALLEL DO PRIVATE(temp, d) COLLAPSE(2)\n        do i = 1, nb\n            do j = 1, na\n                temp(:) = a(:,j) - b(:,i)\n                d = sqrt(sum(temp*temp))\n                k(j,i) = exp(inv_sigma * d) * (1.0d0 - inv_sigma * d)\n            enddo\n        enddo\n        !$OMP END PARALLEL DO\n    else\n        inv_sigma = - sqrt(5.0d0) / sigma\n        inv_sigma2 = 5.0d0 / (3.0d0 * sigma * sigma)\n\n        !$OMP PARALLEL DO PRIVATE(temp, d, d2) COLLAPSE(2)\n        do i = 1, nb\n            do j = 1, na\n                temp(:) = a(:,j) - b(:,i)\n                d2 = sum(temp*temp)\n                d = sqrt(d2)\n                k(j,i) = exp(inv_sigma * d) * (1.0d0 - inv_sigma * d + inv_sigma2 * d2)\n            enddo\n        enddo\n        !$OMP END PARALLEL DO\n    end if\n\n    deallocate(temp)\n\nend subroutine fmatern_kernel_l2\n\n\nsubroutine fsargan_kernel(a, na, b, nb, k, sigma, gammas, ng)\n\n    implicit none\n\n    double precision, dimension(:,:), intent(in) :: a\n    double precision, dimension(:,:), intent(in) :: b\n    double precision, dimension(:), intent(in) :: gammas\n\n    integer, intent(in) :: na, nb, ng\n\n    double precision, dimension(:,:), intent(inout) :: k\n    double precision, intent(in) :: sigma\n\n    double precision, allocatable, dimension(:) :: prefactor\n    double precision :: inv_sigma\n    double precision :: d\n\n    integer :: i, j, m\n\n    inv_sigma = -1.0d0 / sigma\n\n    ! Allocate temporary\n    allocate(prefactor(ng))\n\n\n    !$OMP PARALLEL DO PRIVATE(d, prefactor) SCHEDULE(dynamic) COLLAPSE(2)\n    do i = 1, nb\n        do j = 1, na\n            d = sum(abs(a(:,j) - b(:,i)))\n            do m = 1, ng\n                prefactor(m) = gammas(m) * (- inv_sigma * d) ** m\n            enddo\n            k(j,i) = exp(inv_sigma * d) * (1 + sum(prefactor(:)))\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    ! Clean up\n    deallocate(prefactor)\n\nend subroutine fsargan_kernel\n\n\nsubroutine fwasserstein_kernel(a, na, b, nb, k, sigma, p, q)\n\n    use searchtools\n    implicit none\n\n    double precision, dimension(:,:), intent(in) :: a\n    double precision, dimension(:,:), intent(in) :: b\n    \n    double precision, allocatable, dimension(:,:) :: asorted\n    double precision, allocatable, dimension(:,:) :: bsorted\n    \n    double precision, allocatable, dimension(:) :: rep\n\n    integer, intent(in) :: na, nb\n\n    double precision, dimension(:,:), intent(inout) :: k\n    double precision, intent(in) :: sigma\n\n    integer, intent(in) :: p\n    integer, intent(in) :: q\n\n    double precision :: inv_sigma\n\n    integer :: i, j, l\n    integer :: rep_size\n\n    double precision, allocatable, dimension(:) :: deltas\n    double precision, allocatable, dimension(:) :: all_values\n    \n    double precision, allocatable, dimension(:) :: a_cdf \n    double precision, allocatable, dimension(:) :: b_cdf \n    integer, allocatable, dimension(:) :: a_cdf_idx\n    integer, allocatable, dimension(:) :: b_cdf_idx\n\n    rep_size = size(a, dim=1)\n    allocate(asorted(rep_size,na))\n    allocate(bsorted(rep_size,nb))\n    allocate(rep(rep_size))\n\n    allocate(all_values(rep_size*2))\n    allocate(deltas(rep_size*2-1))\n    \n    allocate(a_cdf(rep_size*2-1))\n    allocate(b_cdf(rep_size*2-1))\n    \n    allocate(a_cdf_idx(rep_size*2-1))\n    allocate(b_cdf_idx(rep_size*2-1))\n\n    asorted(:,:) = a(:,:)\n    bsorted(:,:) = b(:,:)\n\n    do i = 1, na\n        rep(:) = asorted(:,i)\n        call quicksort(rep,1,rep_size)\n        asorted(:,i) = rep(:)\n    enddo\n    \n    do i= 1, nb\n        rep(:) = bsorted(:,i)\n        call quicksort(rep,1,rep_size)\n        bsorted(:,i) = rep(:)\n    enddo\n\n    !$OMP PARALLEL DO PRIVATE(all_values,a_cdf_idx,b_cdf_idx,a_cdf,b_cdf,deltas)\n    do j = 1, nb\n        do i = 1, na\n\n            all_values(:rep_size) = asorted(:,i)\n            all_values(rep_size+1:) = bsorted(:,j)\n\n            call quicksort(all_values,1,2*rep_size)\n\n            do l = 1, 2*rep_size - 1\n                deltas(l) = all_values(l+1) - all_values(l)\n            enddo\n\n            a_cdf_idx = searchsorted(all_values, asorted(:,i))\n            b_cdf_idx = searchsorted(all_values, bsorted(:,j))\n\n            a_cdf(:) = a_cdf_idx(:)\n            b_cdf(:) = b_cdf_idx(:)\n            a_cdf(:) = a_cdf(:) / rep_size\n            b_cdf(:) = b_cdf(:) / rep_size\n\n            ! k(i,j) = exp(-sum(abs(a_cdf-b_cdf)*deltas)/sigma)\n            k(i,j) = exp( -(sum((abs(a_cdf-b_cdf)**p) * deltas) ** (1.0d0/p)) ** q  /sigma)\n\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\nend subroutine fwasserstein_kernel\n"
  },
  {
    "path": "qml/kernels/fkpca.f90",
    "content": "! MIT License\n!\n! Copyright (c) 2018 Anders Steen Christensen\n!\n! Permission is hereby granted, free of charge, to any person obtaining a copy\n! of this software and associated documentation files (the \"Software\"), to deal\n! in the Software without restriction, including without limitation the rights\n! to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n! copies of the Software, and to permit persons to whom the Software is\n! furnished to do so, subject to the following conditions:\n!\n! The above copyright notice and this permission notice shall be included in all\n! copies or substantial portions of the Software.\n!\n! THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n! IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n! FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n! AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n! LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n! OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n! SOFTWARE.\n\n\nsubroutine fkpca(k, n, centering, kpca)\n\n    implicit none\n\n    double precision, dimension(:,:), intent(in) :: k\n    integer, intent(in) :: n\n    logical, intent(in) :: centering\n    double precision, dimension(n,n), intent(out) :: kpca\n\n    ! Eigenvalues\n    double precision, dimension(n) :: eigenvals\n\n    double precision, allocatable, dimension(:) :: work\n\n    integer :: lwork\n    integer :: info\n\n    integer :: i\n\n    double precision :: inv_n\n    double precision, allocatable, dimension(:) :: temp\n    double precision :: temp_sum\n\n    kpca(:,:) = k(:,:)\n\n    ! This first part centers the matrix,\n    ! basically Kpca = K - G@K - K@G + G@K@G, with G = 1/n\n    ! It is a bit hard to follow, sry, but it is very fast\n    ! and requires very little memory overhead.\n\n    if (centering) then\n\n        inv_n = 1.0d0 / n\n\n        allocate(temp(n))\n        temp(:) = 0.0d0\n\n        !$OMP PARALLEL DO\n        do i = 1, n\n            temp(i) = sum(k(i,:)) * inv_n\n        enddo\n        !$OMP END PARALLEL DO\n\n        temp_sum = sum(temp(:)) * inv_n\n\n        !$OMP PARALLEL DO\n        do i = 1, n\n            kpca(i,:) = kpca(i,:) + temp_sum\n        enddo\n        !$OMP END PARALLEL DO\n\n        !$OMP PARALLEL DO\n        do i = 1, n\n            kpca(:,i) = kpca(:,i) - temp(i)\n        enddo\n        !$OMP END PARALLEL DO\n\n        !$OMP PARALLEL DO\n        do i = 1, n\n            kpca(i,:) = kpca(i,:) - temp(i)\n        enddo\n        !$OMP END PARALLEL DO\n\n        deallocate(temp)\n\n    endif\n\n    ! This 2nd part solves the eigenvalue problem with the least\n    ! memory intensive solver, namely DSYEV(). DSYEVD() is twice\n    ! as fast, but requires a lot more memory, which quickly\n    ! becomes prohibitive.\n\n    ! Dry run which returns the optimal \"lwork\"\n    allocate(work(1))\n    call dsyev(\"V\", \"U\", n, kpca, n, eigenvals, work, -1, info)\n    lwork = nint(work(1)) + 1\n    deallocate(work)\n\n    ! Get eigenvectors\n    allocate(work(lwork))\n    call dsyev(\"V\", \"U\", n, kpca, n, eigenvals, work, lwork, info)\n    deallocate(work)\n\n    if (info < 0) then\n\n        write (*,*) \"ERROR: The \", -info, \"-th argument to DSYEV() had an illegal value.\"\n\n    else if (info > 0) then\n\n        write (*,*) \"ERROR: DSYEV() failed to compute an eigenvalue.\"\n\n    end if\n\n    ! This 3rd part sorts the kernel PCA matrix such that the first PCA is kpca(1)\n    kpca = kpca(:,n:1:-1)\n    kpca = transpose(kpca)\n\n    !$OMP PARALLEL DO\n    do i = 1, n\n        kpca(i,:) = kpca(i,:) * sqrt(eigenvals(n - i + 1))\n    enddo\n    !$OMP END PARALLEL DO\n\nend subroutine fkpca\n"
  },
  {
    "path": "qml/kernels/gradient_kernels.py",
    "content": "# MIT License\n#\n# Copyright (c) 2018-2019 Anders Steen Christensen\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\nimport ctypes\n\nimport os\n\nimport numpy as np\n\nfrom .fgradient_kernels import fglobal_kernel\nfrom .fgradient_kernels import flocal_kernel\nfrom .fgradient_kernels import flocal_kernels\nfrom .fgradient_kernels import fsymmetric_local_kernel\nfrom .fgradient_kernels import fsymmetric_local_kernels\nfrom .fgradient_kernels import fatomic_local_kernel\nfrom .fgradient_kernels import fatomic_local_gradient_kernel\nfrom .fgradient_kernels import flocal_gradient_kernel\nfrom .fgradient_kernels import fgdml_kernel\nfrom .fgradient_kernels import fsymmetric_gdml_kernel\nfrom .fgradient_kernels import fgaussian_process_kernel\nfrom .fgradient_kernels import fsymmetric_gaussian_process_kernel\n\n\ndef mkl_set_num_threads(cores):\n\n    if cores is None:\n        return\n\n    try:\n        mkl_rt = ctypes.CDLL('libmkl_rt.so')\n        mkl_rt.mkl_set_num_threads(ctypes.byref(ctypes.c_int(cores)))\n\n    except:\n\n        pass\n\n\ndef mkl_get_num_threads():\n\n    try:\n        mkl_rt = ctypes.CDLL('libmkl_rt.so')\n        mkl_num_threads = mkl_rt.mkl_get_max_threads()\n\n        return mkl_num_threads\n\n    except:\n\n        return None\n\n\ndef get_global_kernel(X1, X2, Q1, Q2, SIGMA):\n    \"\"\" Calculates the Gaussian kernel matrix K with the local decomposition where :math:`K_{ij}`:\n\n            :math:`K_{ij} = \\\\sum_{I\\\\in i} \\\\sum_{J\\\\in j}\\\\exp \\\\big( -\\\\frac{\\\\|X_I - X_J\\\\|_2^2}{2\\\\sigma^2} \\\\big)`\n\n        Where :math: X_{I}` and :math:`X_{J}` are representation vectors of the atomic environments.\n\n        The kernel is the normal Gaussian kernel with the local decomposition of atomic environments.\n\n        For instance atom-centered symmetry functions could be used here.\n        K is calculated analytically using an OpenMP parallel Fortran routine.\n\n        :param X1: Array of representations - shape=(N1, rep_size, max_atoms).\n        :type X1: numpy array\n        :param X2: Array of representations - shape=(N2, rep_size, max_atoms).\n        :type X2: numpy array\n\n        :param Q1: List of lists containing the nuclear charges for each molecule.\n        :type Q1: list\n        :param Q2: List of lists containing the nuclear charges for each molecule.\n        :type Q2: list\n\n        :param SIGMA: Gaussian kernel width.\n        :type SIGMA: float\n\n        :return: 2D matrix of kernel elements shape=(N1, N2),\n        :rtype: numpy array\n    \"\"\"\n\n    N1 = np.array([len(Q) for Q in Q1], dtype=np.int32)\n    N2 = np.array([len(Q) for Q in Q2], dtype=np.int32)\n\n    assert N1.shape[0] == X1.shape[0], \"Error: List of charges does not match shape of representations\"\n    assert N2.shape[0] == X2.shape[0], \"Error: List of charges does not match shape of representations\"\n\n    Q1_input = np.zeros((max(N1), X1.shape[0]), dtype=np.int32)\n    Q2_input = np.zeros((max(N2), X2.shape[0]), dtype=np.int32)\n\n    for i, q in enumerate(Q1):\n        Q1_input[:len(q),i] = q\n\n    for i, q in enumerate(Q2):\n        Q2_input[:len(q),i] = q\n\n    K = fglobal_kernel(\n            X1,\n            X2,\n            Q1_input,\n            Q2_input,\n            N1,\n            N2,\n            len(N1),\n            len(N2),\n            SIGMA\n    )\n\n    return K\n\n\ndef get_local_kernels(X1, X2, Q1, Q2, SIGMAS):\n    \"\"\" Calculates the Gaussian kernel matrix K with the local decomposition where :math:`K_{ij}`:\n\n            :math:`K_{ij} = \\\\sum_{I\\\\in i} \\\\sum_{J\\\\in j}\\\\exp \\\\big( -\\\\frac{\\\\|X_I - X_J\\\\|_2^2}{2\\\\sigma^2} \\\\big)`\n\n        Where :math: X_{I}` and :math:`X_{J}` are representation vectors of the atomic environments.\n\n        The kernel is the normal Gaussian kernel with the local decomposition of atomic environments.\n\n        For instance atom-centered symmetry functions could be used here.\n        K is calculated analytically using an OpenMP parallel Fortran routine.\n\n        :param X1: Array of representations - shape=(N1, rep_size, max_atoms).\n        :type X1: numpy array\n        :param X2: Array of representations - shape=(N2, rep_size, max_atoms).\n        :type X2: numpy array\n\n        :param Q1: List of lists containing the nuclear charges for each molecule.\n        :type Q1: list\n        :param Q2: List of lists containing the nuclear charges for each molecule.\n        :type Q2: list\n\n        :param SIGMA: Gaussian kernel width.\n        :type SIGMA: float\n\n        :return: 2D matrix of kernel elements shape=(N1, N2),\n        :rtype: numpy array\n    \"\"\"\n\n    N1 = np.array([len(Q) for Q in Q1], dtype=np.int32)\n    N2 = np.array([len(Q) for Q in Q2], dtype=np.int32)\n\n    assert N1.shape[0] == X1.shape[0], \"Error: List of charges does not match shape of representations\"\n    assert N2.shape[0] == X2.shape[0], \"Error: List of charges does not match shape of representations\"\n\n    Q1_input = np.zeros((max(N1), X1.shape[0]), dtype=np.int32)\n    Q2_input = np.zeros((max(N2), X2.shape[0]), dtype=np.int32)\n\n    sigmas_input = np.array(SIGMAS, dtype=np.float64)\n    nsigmas = len(SIGMAS) \n\n    for i, q in enumerate(Q1):\n        Q1_input[:len(q),i] = q\n\n    for i, q in enumerate(Q2):\n        Q2_input[:len(q),i] = q\n\n    K = flocal_kernels(\n            X1,\n            X2,\n            Q1_input,\n            Q2_input,\n            N1,\n            N2,\n            len(N1),\n            len(N2),\n            sigmas_input,\n            nsigmas\n    )\n\n    return K\n\n\ndef get_local_kernel(X1, X2, Q1, Q2, SIGMA):\n    \"\"\" Calculates the Gaussian kernel matrix K with the local decomposition where :math:`K_{ij}`:\n\n            :math:`K_{ij} = \\\\sum_{I\\\\in i} \\\\sum_{J\\\\in j}\\\\exp \\\\big( -\\\\frac{\\\\|X_I - X_J\\\\|_2^2}{2\\\\sigma^2} \\\\big)`\n\n        Where :math: X_{I}` and :math:`X_{J}` are representation vectors of the atomic environments.\n\n        The kernel is the normal Gaussian kernel with the local decomposition of atomic environments.\n\n        For instance atom-centered symmetry functions could be used here.\n        K is calculated analytically using an OpenMP parallel Fortran routine.\n\n        :param X1: Array of representations - shape=(N1, rep_size, max_atoms).\n        :type X1: numpy array\n        :param X2: Array of representations - shape=(N2, rep_size, max_atoms).\n        :type X2: numpy array\n\n        :param Q1: List of lists containing the nuclear charges for each molecule.\n        :type Q1: list\n        :param Q2: List of lists containing the nuclear charges for each molecule.\n        :type Q2: list\n\n        :param SIGMA: Gaussian kernel width.\n        :type SIGMA: float\n\n        :return: 2D matrix of kernel elements shape=(N1, N2),\n        :rtype: numpy array\n    \"\"\"\n\n    N1 = np.array([len(Q) for Q in Q1], dtype=np.int32)\n    N2 = np.array([len(Q) for Q in Q2], dtype=np.int32)\n\n    assert N1.shape[0] == X1.shape[0], \"Error: List of charges does not match shape of representations\"\n    assert N2.shape[0] == X2.shape[0], \"Error: List of charges does not match shape of representations\"\n\n    Q1_input = np.zeros((max(N1), X1.shape[0]), dtype=np.int32)\n    Q2_input = np.zeros((max(N2), X2.shape[0]), dtype=np.int32)\n\n    for i, q in enumerate(Q1):\n        Q1_input[:len(q),i] = q\n\n    for i, q in enumerate(Q2):\n        Q2_input[:len(q),i] = q\n\n    K = flocal_kernel(\n            X1,\n            X2,\n            Q1_input,\n            Q2_input,\n            N1,\n            N2,\n            len(N1),\n            len(N2),\n            SIGMA\n    )\n\n    return K\n\n\ndef get_local_symmetric_kernels(X1, Q1, SIGMAS):\n    \"\"\" Calculates the Gaussian kernel matrix K with the local decomposition where :math:`K_{ij}`:\n\n            :math:`K_{ij} = \\\\sum_{I\\\\in i} \\\\sum_{J\\\\in j}\\\\exp \\\\big( -\\\\frac{\\\\|X_I - X_J\\\\|_2^2}{2\\\\sigma^2} \\\\big)`\n\n        Where :math: X_{I}` and :math:`X_{J}` are representation vectors of the atomic environments.\n\n        The kernel is the normal Gaussian kernel with the local decomposition of atomic environments.\n\n        For instance atom-centered symmetry functions could be used here.\n        K is calculated analytically using an OpenMP parallel Fortran routine.\n\n        :param X1: Array of representations - shape=(N1, rep_size, max_atoms).\n        :type X1: numpy array\n        :param X2: Array of representations - shape=(N2, rep_size, max_atoms).\n        :type X2: numpy array\n\n        :param Q1: List of lists containing the nuclear charges for each molecule.\n        :type Q1: list\n        :param Q2: List of lists containing the nuclear charges for each molecule.\n        :type Q2: list\n\n        :param SIGMA: Gaussian kernel width.\n        :type SIGMA: float\n\n        :return: 2D matrix of kernel elements shape=(N1, N2),\n        :rtype: numpy array\n    \"\"\"\n\n    N1 = np.array([len(Q) for Q in Q1], dtype=np.int32)\n\n    assert N1.shape[0] == X1.shape[0], \"Error: List of charges does not match shape of representations\"\n\n    Q1_input = np.zeros((max(N1), X1.shape[0]), dtype=np.int32)\n    for i, q in enumerate(Q1):\n        Q1_input[:len(q),i] = q\n\n    nsigmas = len(SIGMAS)\n    K = fsymmetric_local_kernels(\n            X1,\n            Q1_input,\n            N1,\n            len(N1),\n            SIGMAS,\n            nsigmas\n    )\n\n    return K\n\n\ndef get_local_symmetric_kernel(X1, Q1, SIGMA):\n    \"\"\" Calculates the Gaussian kernel matrix K with the local decomposition where :math:`K_{ij}`:\n\n            :math:`K_{ij} = \\\\sum_{I\\\\in i} \\\\sum_{J\\\\in j}\\\\exp \\\\big( -\\\\frac{\\\\|X_I - X_J\\\\|_2^2}{2\\\\sigma^2} \\\\big)`\n\n        Where :math: X_{I}` and :math:`X_{J}` are representation vectors of the atomic environments.\n\n        The kernel is the normal Gaussian kernel with the local decomposition of atomic environments.\n\n        For instance atom-centered symmetry functions could be used here.\n        K is calculated analytically using an OpenMP parallel Fortran routine.\n\n        :param X1: Array of representations - shape=(N1, rep_size, max_atoms).\n        :type X1: numpy array\n        :param X2: Array of representations - shape=(N2, rep_size, max_atoms).\n        :type X2: numpy array\n\n        :param Q1: List of lists containing the nuclear charges for each molecule.\n        :type Q1: list\n        :param Q2: List of lists containing the nuclear charges for each molecule.\n        :type Q2: list\n\n        :param SIGMA: Gaussian kernel width.\n        :type SIGMA: float\n\n        :return: 2D matrix of kernel elements shape=(N1, N2),\n        :rtype: numpy array\n    \"\"\"\n\n    N1 = np.array([len(Q) for Q in Q1], dtype=np.int32)\n\n    assert N1.shape[0] == X1.shape[0], \"Error: List of charges does not match shape of representations\"\n\n    Q1_input = np.zeros((max(N1), X1.shape[0]), dtype=np.int32)\n    for i, q in enumerate(Q1):\n        Q1_input[:len(q),i] = q\n\n    K = fsymmetric_local_kernel(\n            X1,\n            Q1_input,\n            N1,\n            len(N1),\n            SIGMA\n    )\n\n    return K\n\n\ndef get_atomic_local_kernel(X1, X2, Q1, Q2, SIGMA):\n\n    \"\"\" Calculates the Gaussian kernel matrix K with the local decomposition where :math:`K_{ij}`:\n\n            :math:`K_{Ij} = \\\\sum_{J\\\\in j}\\\\exp \\\\big( -\\\\frac{\\\\|X_I - X_J\\\\|_2^2}{2\\\\sigma^2} \\\\big)`\n\n        Where :math: X_{I}` and :math:`X_{J}` are representation vectors of the atomic environments.\n\n        This means that the kernel matrix consists of the local decomposition of atomic environments\n        in a basis of kernel function placed on single atomic environments.\n\n        Thus the dimensions in number of molecules times total number of atoms.\n\n        For instance atom-centered symmetry functions could be used here.\n        K is calculated analytically using an OpenMP parallel Fortran routine.\n\n        :param X1: Array of representations - shape=(N1, rep_size, max_atoms).\n        :type X1: numpy array\n        :param X2: Array of representations - shape=(N2, rep_size, max_atoms).\n        :type X2: numpy array\n\n        :param Q1: List of lists containing the nuclear charges for each molecule.\n        :type Q1: list\n        :param Q2: List of lists containing the nuclear charges for each molecule.\n        :type Q2: list\n\n        :param SIGMA: Gaussian kernel width.\n        :type SIGMA: float\n\n        :return: 2D matrix of kernel elements shape=(N1, N2),\n        :rtype: numpy array\n    \"\"\"\n\n    N1 = np.array([len(Q) for Q in Q1], dtype=np.int32)\n    N2 = np.array([len(Q) for Q in Q2], dtype=np.int32)\n\n    assert N1.shape[0] == X1.shape[0], \"Error: List of charges does not match shape of representations\"\n    assert N2.shape[0] == X2.shape[0], \"Error: List of charges does not match shape of representations\"\n\n    Q1_input = np.zeros((max(N1), X1.shape[0]), dtype=np.int32)\n    Q2_input = np.zeros((max(N2), X2.shape[0]), dtype=np.int32)\n\n    for i, q in enumerate(Q1):\n        Q1_input[:len(q),i] = q\n\n    for i, q in enumerate(Q2):\n        Q2_input[:len(q),i] = q\n\n    K = fatomic_local_kernel(\n            X1,\n            X2,\n            Q1_input,\n            Q2_input,\n            N1,\n            N2,\n            len(N1),\n            len(N2),\n            np.sum(N1),\n            SIGMA\n    )\n\n    return K\n\n\ndef get_atomic_local_gradient_kernel(X1, X2, dX2, Q1, Q2, SIGMA):\n\n    \"\"\" Calculates the Gaussian kernel matrix K with the local decomposition where :math:`K_{ij}`:\n\n            :math:`K_{Ij} = \\\\frac{\\\\part}{\\\\part x}\\\\sum_{J\\\\in j}\\\\exp \\\\big( -\\\\frac{\\\\|X_I - X_J\\\\|_2^2}{2\\\\sigma^2} \\\\big)`\n\n        Where :math: X_{I}` and :math:`X_{J}` are representation vectors of the atomic environments.\n        For instance atom-centered symmetry functions could be used here.\n\n        The kernel has the dimensions number of nuclear kernel gradients times total number of atoms.\n\n        K is calculated analytically using an OpenMP parallel Fortran routine.\n\n        :param X1: Array of representations - shape=(N1, rep_size, max_atoms).\n        :type X1: numpy array\n        :param X2: Array of representations - shape=(N2, rep_size, max_atoms).\n        :type X2: numpy array\n\n        :param dX2: Array of representation derivatives - shape=(N2, rep_size, 3, rep_size, max_atoms).\n        :type dX2: numpy array\n\n        :param Q1: List of lists containing the nuclear charges for each molecule.\n        :type Q1: list\n        :param Q2: List of lists containing the nuclear charges for each molecule.\n        :type Q2: list\n\n        :param SIGMA: Gaussian kernel width.\n        :type SIGMA: float\n\n        :return: 2D matrix of kernel elements shape=(N1, N2),\n        :rtype: numpy array\n    \"\"\"\n\n    N1 = np.array([len(Q) for Q in Q1], dtype=np.int32)\n    N2 = np.array([len(Q) for Q in Q2], dtype=np.int32)\n\n    assert N1.shape[0] == X1.shape[0], \"Error: List of charges does not match shape of representations\"\n    assert N2.shape[0] == X2.shape[0], \"Error: List of charges does not match shape of representations\"\n\n    Q1_input = np.zeros((max(N1), X1.shape[0]), dtype=np.int32)\n    Q2_input = np.zeros((max(N2), X2.shape[0]), dtype=np.int32)\n\n    for i, q in enumerate(Q1):\n        Q1_input[:len(q),i] = q\n\n    for i, q in enumerate(Q2):\n        Q2_input[:len(q),i] = q\n\n    # This kernel must run with MKL_NUM_THREADS=1\n    original_mkl_threads = mkl_get_num_threads()\n    mkl_set_num_threads(1)\n\n    K = fatomic_local_gradient_kernel(\n            X1,\n            X2,\n            dX2,\n            Q1_input,\n            Q2_input,\n            N1,\n            N2,\n            len(N1),\n            len(N2),\n            np.sum(N1),\n            np.sum(N2)*3,\n            SIGMA\n    )\n\n    # Reset MKL_NUM_THREADS back to its original value\n    mkl_set_num_threads(original_mkl_threads)\n\n    return K\n\n\ndef get_local_gradient_kernel(X1, X2, dX2, Q1, Q2, SIGMA):\n\n    \"\"\" Calculates the Gaussian kernel matrix K with the local decomposition where :math:`K_{ij}`:\n\n            :math:`K_{ij} = \\\\frac{\\\\part}{\\\\part x}\\\\sum_{J\\\\in j}\\\\exp \\\\big( -\\\\frac{\\\\|X_I - X_J\\\\|_2^2}{2\\\\sigma^2} \\\\big)`\n\n        Where :math: X_{I}` and :math:`X_{J}` are representation vectors of the atomic environments.\n        For instance atom-centered symmetry functions could be used here.\n\n        The kernel has the dimensions number of nuclear kernel gradients times total number of molecules.\n\n        K is calculated analytically using an OpenMP parallel Fortran routine.\n\n        :param X1: Array of representations - shape=(N1, rep_size, max_atoms).\n        :type X1: numpy array\n        :param X2: Array of representations - shape=(N2, rep_size, max_atoms).\n        :type X2: numpy array\n\n        :param dX2: Array of representation derivatives - shape=(N2, rep_size, 3, rep_size, max_atoms).\n        :type dX2: numpy array\n\n        :param Q1: List of lists containing the nuclear charges for each molecule.\n        :type Q1: list\n        :param Q2: List of lists containing the nuclear charges for each molecule.\n        :type Q2: list\n\n        :param SIGMA: Gaussian kernel width.\n        :type SIGMA: float\n\n        :return: 2D matrix of kernel elements shape=(N1, N2),\n        :rtype: numpy array\n    \"\"\"\n\n    N1 = np.array([len(Q) for Q in Q1], dtype=np.int32)\n    N2 = np.array([len(Q) for Q in Q2], dtype=np.int32)\n\n    assert N1.shape[0] == X1.shape[0], \"Error: List of charges does not match shape of representations\"\n    assert N2.shape[0] == X2.shape[0], \"Error: List of charges does not match shape of representations\"\n\n    Q1_input = np.zeros((max(N1), X1.shape[0]), dtype=np.int32)\n    Q2_input = np.zeros((max(N2), X2.shape[0]), dtype=np.int32)\n\n    for i, q in enumerate(Q1):\n        Q1_input[:len(q),i] = q\n\n    for i, q in enumerate(Q2):\n        Q2_input[:len(q),i] = q\n\n    # This kernel must run with MKL_NUM_THREADS=1\n    original_mkl_threads = mkl_get_num_threads()\n    mkl_set_num_threads(1)\n\n    K = flocal_gradient_kernel(\n            X1,\n            X2,\n            dX2,\n            Q1_input,\n            Q2_input,\n            N1,\n            N2,\n            len(N1),\n            len(N2),\n            np.sum(N2)*3,\n            SIGMA\n    )\n\n    # Reset MKL_NUM_THREADS back to its original value\n    mkl_set_num_threads(original_mkl_threads)\n\n    return K\n\n\ndef get_gdml_kernel(X1, X2, dX1, dX2, Q1, Q2, SIGMA):\n\n    \"\"\" Calculates the Gaussian kernel matrix K with the local decomposition where :math:`K_{ij}`:\n\n            :math:`K_{Ij} = \\\\frac{\\\\part^2}{\\\\part x_i\\\\part x_j}\\\\sum_{J\\\\in j}\\\\exp \\\\big( -\\\\frac{\\\\|X_I - X_J\\\\|_2^2}{2\\\\sigma^2} \\\\big)`\n\n        Where :math: X_{I}` and :math:`X_{J}` are representation vectors of the atomic environments.\n        For instance atom-centered symmetry functions could be used here.\n\n        This Hessian-kernel corresponds to the \"gradient-domain machine learning\" (GDML) approach.\n        This means that the surface is only trained on its derivatives.\n\n        K is calculated analytically using an OpenMP parallel Fortran routine.\n\n        :param X1: Array of representations - shape=(N1, rep_size, max_atoms).\n        :type X1: numpy array\n        :param X2: Array of representations - shape=(N2, rep_size, max_atoms).\n        :type X2: numpy array\n\n        :param dX1: Array of representation derivatives - shape=(N1, rep_size, 3, rep_size, max_atoms).\n        :type dX1: numpy array\n\n        :param dX2: Array of representation derivatives - shape=(N2, rep_size, 3, rep_size, max_atoms).\n        :type dX2: numpy array\n\n        :param Q1: List of lists containing the nuclear charges for each molecule.\n        :type Q1: list\n        :param Q2: List of lists containing the nuclear charges for each molecule.\n        :type Q2: list\n\n        :param SIGMA: Gaussian kernel width.\n        :type SIGMA: float\n\n        :return: 2D matrix of kernel elements shape=(N1, N2),\n        :rtype: numpy array\n    \"\"\"\n\n    N1 = np.array([len(Q) for Q in Q1], dtype=np.int32)\n    N2 = np.array([len(Q) for Q in Q2], dtype=np.int32)\n\n    assert N1.shape[0] == X1.shape[0], \"Error: List of charges does not match shape of representations\"\n    assert N2.shape[0] == X2.shape[0], \"Error: List of charges does not match shape of representations\"\n\n    Q1_input = np.zeros((max(N1), X1.shape[0]), dtype=np.int32)\n    Q2_input = np.zeros((max(N2), X2.shape[0]), dtype=np.int32)\n\n    for i, q in enumerate(Q1):\n        Q1_input[:len(q),i] = q\n\n    for i, q in enumerate(Q2):\n        Q2_input[:len(q),i] = q\n\n\n    # This kernel must run with MKL_NUM_THREADS=1\n    original_mkl_threads = mkl_get_num_threads()\n    mkl_set_num_threads(1)\n\n    K = fgdml_kernel(\n            X1,\n            X2,\n            dX1,\n            dX2,\n            Q1_input,\n            Q2_input,\n            N1,\n            N2,\n            len(N1),\n            len(N2),\n            np.sum(N1),\n            np.sum(N2),\n            SIGMA\n    )\n\n    # Reset MKL_NUM_THREADS back to its original value\n    mkl_set_num_threads(original_mkl_threads)\n\n    return K\n\n\ndef get_symmetric_gdml_kernel(X1, dX1, Q1, SIGMA):\n\n    \"\"\" Calculates the Gaussian kernel matrix K with the local decomposition where :math:`K_{ij}`:\n\n            :math:`K_{Ij} = \\\\frac{\\\\part^2}{\\\\part x_i\\\\part x_j}\\\\sum_{J\\\\in j}\\\\exp \\\\big( -\\\\frac{\\\\|X_I - X_J\\\\|_2^2}{2\\\\sigma^2} \\\\big)`\n\n        Where :math: X_{I}` and :math:`X_{J}` are representation vectors of the atomic environments.\n        For instance atom-centered symmetry functions could be used here.\n\n        This symmetric Hessian-kernel corresponds to the \"gradient-domain machine learning\" (GDML) approach.\n        This means that the surface is only trained on its derivatives.\n\n        K is calculated analytically using an OpenMP parallel Fortran routine.\n\n        :param X1: Array of representations - shape=(N1, rep_size, max_atoms).\n        :type X1: numpy array\n\n        :param dX1: Array of representation derivatives - shape=(N1, rep_size, 3, rep_size, max_atoms).\n        :type dX1: numpy array\n\n        :param Q1: List of lists containing the nuclear charges for each molecule.\n        :type Q1: list\n\n        :param SIGMA: Gaussian kernel width.\n        :type SIGMA: float\n\n        :return: 2D matrix of kernel elements shape=(N1, N2),\n        :rtype: numpy array\n    \"\"\"\n\n    N1 = np.array([len(Q) for Q in Q1], dtype=np.int32)\n\n    assert N1.shape[0] == X1.shape[0], \"Error: List of charges does not match shape of representations\"\n\n    Q1_input = np.zeros((max(N1), X1.shape[0]), dtype=np.int32)\n\n    for i, q in enumerate(Q1):\n        Q1_input[:len(q),i] = q\n\n    # This kernel must run with MKL_NUM_THREADS=1\n    original_mkl_threads = mkl_get_num_threads()\n    mkl_set_num_threads(1)\n\n    K = fsymmetric_gdml_kernel(\n            X1,\n            dX1,\n            Q1_input,\n            N1,\n            len(N1),\n            np.sum(N1),\n            SIGMA\n    )\n\n    # Reset MKL_NUM_THREADS back to its original value\n    mkl_set_num_threads(original_mkl_threads)\n\n    return K\n\n\ndef get_gp_kernel(X1, X2, dX1, dX2, Q1, Q2, SIGMA):\n\n    \"\"\" Calculates the Gaussian kernel matrix K with the local decomposition where :math:`K_{ij}`:\n\n        This kernel corresponds to a Gaussian process regression (GPR) approach.\n        The kernel has four blocks, consisting of the 0'th, 1st and 2nd derivatives.\n\n        The size is (the number of gradients plus the number of molecules) squared.\n\n        K is calculated analytically using an OpenMP parallel Fortran routine.\n\n        :param X1: Array of representations - shape=(N1, rep_size, max_atoms).\n        :type X1: numpy array\n        :param X2: Array of representations - shape=(N2, rep_size, max_atoms).\n        :type X2: numpy array\n\n        :param dX1: Array of representation derivatives - shape=(N1, rep_size, 3, rep_size, max_atoms).\n        :type dX1: numpy array\n\n        :param dX2: Array of representation derivatives - shape=(N2, rep_size, 3, rep_size, max_atoms).\n        :type dX2: numpy array\n\n        :param Q1: List of lists containing the nuclear charges for each molecule.\n        :type Q1: list\n        :param Q2: List of lists containing the nuclear charges for each molecule.\n        :type Q2: list\n\n        :param SIGMA: Gaussian kernel width.\n        :type SIGMA: float\n\n        :return: 2D matrix of kernel elements shape=(N1, N2),\n        :rtype: numpy array\n    \"\"\"\n\n    N1 = np.array([len(Q) for Q in Q1], dtype=np.int32)\n    N2 = np.array([len(Q) for Q in Q2], dtype=np.int32)\n\n    assert N1.shape[0] == X1.shape[0], \"Error: List of charges does not match shape of representations\"\n    assert N2.shape[0] == X2.shape[0], \"Error: List of charges does not match shape of representations\"\n\n    Q1_input = np.zeros((max(N1), X1.shape[0]), dtype=np.int32)\n    Q2_input = np.zeros((max(N2), X2.shape[0]), dtype=np.int32)\n\n    for i, q in enumerate(Q1):\n        Q1_input[:len(q),i] = q\n\n    for i, q in enumerate(Q2):\n        Q2_input[:len(q),i] = q\n\n    # This kernel must run with MKL_NUM_THREADS=1\n    original_mkl_threads = mkl_get_num_threads()\n    mkl_set_num_threads(1)\n\n    K = fgaussian_process_kernel(\n            X1,\n            X2,\n            dX1,\n            dX2,\n            Q1_input,\n            Q2_input,\n            N1,\n            N2,\n            len(N1),\n            len(N2),\n            np.sum(N1),\n            np.sum(N2),\n            SIGMA\n    )\n\n    # Reset MKL_NUM_THREADS back to its original value\n    mkl_set_num_threads(original_mkl_threads)\n\n    return K\n\n\ndef get_symmetric_gp_kernel(X1, dX1, Q1, SIGMA):\n\n    \"\"\"\n        This symmetric kernel corresponds to a Gaussian process regression (GPR) approach.\n        The kernel has four blocks, consisting of the 0'th, 1st and 2nd derivatives.\n\n        The size is (the number of gradients plus the number of molecules) squared.\n\n        K is calculated analytically using an OpenMP parallel Fortran routine.\n\n        :param X1: Array of representations - shape=(N1, rep_size, max_atoms).\n        :type X1: numpy array\n\n        :param dX1: Array of representation derivatives - shape=(N1, rep_size, 3, rep_size, max_atoms).\n        :type dX1: numpy array\n\n        :param Q1: List of lists containing the nuclear charges for each molecule.\n        :type Q1: list\n        :param Q2: List of lists containing the nuclear charges for each molecule.\n        :type Q2: list\n\n        :param SIGMA: Gaussian kernel width.\n        :type SIGMA: float\n\n        :return: 2D matrix of kernel elements shape=(N1, N2),\n        :rtype: numpy array\n    \"\"\"\n\n    N1 = np.array([len(Q) for Q in Q1], dtype=np.int32)\n\n    assert N1.shape[0] == X1.shape[0], \"Error: List of charges does not match shape of representations\"\n\n    Q1_input = np.zeros((max(N1), X1.shape[0]), dtype=np.int32)\n\n    for i, q in enumerate(Q1):\n        Q1_input[:len(q),i] = q\n\n    # This kernel must run with MKL_NUM_THREADS=1\n    original_mkl_threads = mkl_get_num_threads()\n    mkl_set_num_threads(1)\n\n    K = fsymmetric_gaussian_process_kernel(\n            X1,\n            dX1,\n            Q1_input,\n            N1,\n            len(N1),\n            np.sum(N1),\n            SIGMA\n    )\n\n    # Reset MKL_NUM_THREADS back to its original value\n    mkl_set_num_threads(original_mkl_threads)\n\n    return K\n"
  },
  {
    "path": "qml/kernels/kernels.py",
    "content": "# MIT License\n#\n# Copyright (c) 2016 Anders Steen Christensen, Felix A. Faber, Lars A. Bratholm\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\nfrom __future__ import print_function\n\nimport numpy as np\n\nfrom .fkernels import fgaussian_kernel, fgaussian_kernel_symmetric\nfrom .fkernels import fwasserstein_kernel\nfrom .fkernels import flaplacian_kernel\nfrom .fkernels import fgaussian_kernel_symmetric\nfrom .fkernels import flaplacian_kernel_symmetric\nfrom .fkernels import flinear_kernel\nfrom .fkernels import fsargan_kernel\nfrom .fkernels import fmatern_kernel_l2\n\nfrom .fkernels import fget_local_kernels_gaussian\nfrom .fkernels import fget_local_kernels_laplacian\nfrom .fkernels import fget_vector_kernels_gaussian, fget_vector_kernels_gaussian_symmetric\n\nfrom .fkernels import fkpca\n\ndef wasserstein_kernel(A, B, sigma, p=1, q=1):\n    \"\"\" Calculates the Wasserstein kernel matrix K, where :math:`K_{ij}`:\n\n        :math:`K_{ij} = \\\\exp \\\\big( -\\\\frac{(W_p(A_i, B_i))^q}{\\sigma} \\\\big)`\n\n        Where :math:`A_{i}` and :math:`B_{j}` are representation vectors.\n        K is calculated using an OpenMP parallel Fortran routine.\n\n        :param A: 2D array of representations - shape (N, representation size).\n        :type A: numpy array\n        :param B: 2D array of representations - shape (M, representation size).\n        :type B: numpy array\n        :param sigma: The value of sigma in the kernel matrix.\n        :type sigma: float\n\n        :return: The Wasserstein kernel matrix - shape (N, M)\n        :rtype: numpy array\n    \"\"\"\n\n    na = A.shape[0]\n    nb = B.shape[0]\n\n    K = np.empty((na, nb), order='F')\n\n    # Note: Transposed for Fortran\n    fwasserstein_kernel(A.T, na, B.T, nb, K, sigma, p, q)\n\n    return K\n\ndef laplacian_kernel(A, B, sigma):\n    \"\"\" Calculates the Laplacian kernel matrix K, where :math:`K_{ij}`:\n\n            :math:`K_{ij} = \\\\exp \\\\big( -\\\\frac{\\\\|A_i - B_j\\\\|_1}{\\sigma} \\\\big)`\n\n        Where :math:`A_{i}` and :math:`B_{j}` are representation vectors.\n        K is calculated using an OpenMP parallel Fortran routine.\n\n        :param A: 2D array of representations - shape (N, representation size).\n        :type A: numpy array\n        :param B: 2D array of representations - shape (M, representation size).\n        :type B: numpy array\n        :param sigma: The value of sigma in the kernel matrix.\n        :type sigma: float\n\n        :return: The Laplacian kernel matrix - shape (N, M)\n        :rtype: numpy array\n    \"\"\"\n\n    na = A.shape[0]\n    nb = B.shape[0]\n\n    K = np.empty((na, nb), order='F')\n\n    # Note: Transposed for Fortran\n    flaplacian_kernel(A.T, na, B.T, nb, K, sigma)\n\n    return K\n\ndef laplacian_kernel_symmetric(A, sigma):\n    \"\"\" Calculates the symmetric Laplacian kernel matrix K, where :math:`K_{ij}`:\n\n            :math:`K_{ij} = \\\\exp \\\\big( -\\\\frac{\\\\|A_i - A_j\\\\|_1}{\\sigma} \\\\big)`\n\n        Where :math:`A_{i}` are representation vectors.\n        K is calculated using an OpenMP parallel Fortran routine.\n\n        :param A: 2D array of representations - shape (N, representation size).\n        :type A: numpy array\n        :param sigma: The value of sigma in the kernel matrix.\n        :type sigma: float\n\n        :return: The Laplacian kernel matrix - shape (N, N)\n        :rtype: numpy array\n    \"\"\"\n\n    na = A.shape[0]\n\n    K = np.empty((na, na), order='F')\n\n    # Note: Transposed for Fortran\n    flaplacian_kernel_symmetric(A.T, na, K, sigma)\n\n    return K\n\ndef gaussian_kernel(A, B, sigma):\n    \"\"\" Calculates the Gaussian kernel matrix K, where :math:`K_{ij}`:\n\n            :math:`K_{ij} = \\\\exp \\\\big( -\\\\frac{\\\\|A_i - B_j\\\\|_2^2}{2\\sigma^2} \\\\big)`\n\n        Where :math:`A_{i}` and :math:`B_{j}` are representation vectors.\n        K is calculated using an OpenMP parallel Fortran routine.\n\n        :param A: 2D array of representations - shape (N, representation size).\n        :type A: numpy array\n        :param B: 2D array of representations - shape (M, representation size).\n        :type B: numpy array\n        :param sigma: The value of sigma in the kernel matrix.\n        :type sigma: float\n\n        :return: The Gaussian kernel matrix - shape (N, M)\n        :rtype: numpy array\n    \"\"\"\n\n    na = A.shape[0]\n    nb = B.shape[0]\n\n    K = np.empty((na, nb), order='F')\n\n    # Note: Transposed for Fortran\n    fgaussian_kernel(A.T, na, B.T, nb, K, sigma)\n\n    return K\n\ndef gaussian_kernel_symmetric(A, sigma):\n    \"\"\" Calculates the symmetric Gaussian kernel matrix K, where :math:`K_{ij}`:\n\n            :math:`K_{ij} = \\\\exp \\\\big( -\\\\frac{\\\\|A_i - A_j\\\\|_2^2}{2\\sigma^2} \\\\big)`\n\n        Where :math:`A_{i}` are representation vectors.\n        K is calculated using an OpenMP parallel Fortran routine.\n\n        :param A: 2D array of representations - shape (N, representation size).\n        :type A: numpy array\n        :param sigma: The value of sigma in the kernel matrix.\n        :type sigma: float\n\n        :return: The Gaussian kernel matrix - shape (N, N)\n        :rtype: numpy array\n    \"\"\"\n\n    na = A.shape[0]\n\n    K = np.empty((na, na), order='F')\n\n    # Note: Transposed for Fortran\n    fgaussian_kernel_symmetric(A.T, na, K, sigma)\n\n    return K\n\ndef linear_kernel(A, B):\n    \"\"\" Calculates the linear kernel matrix K, where :math:`K_{ij}`:\n\n            :math:`K_{ij} = A_i \\cdot B_j`\n\n        VWhere :math:`A_{i}` and :math:`B_{j}` are  representation vectors. \n\n        K is calculated using an OpenMP parallel Fortran routine.\n\n        :param A: 2D array of representations - shape (N, representation size).\n        :type A: numpy array\n        :param B: 2D array of representations - shape (M, representation size).\n        :type B: numpy array\n\n        :return: The Gaussian kernel matrix - shape (N, M)\n        :rtype: numpy array\n    \"\"\"\n\n    na = A.shape[0]\n    nb = B.shape[0]\n\n    K = np.empty((na, nb), order='F')\n\n    # Note: Transposed for Fortran\n    flinear_kernel(A.T, na, B.T, nb, K)\n\n    return K\n\ndef sargan_kernel(A, B, sigma, gammas):\n    \"\"\" Calculates the Sargan kernel matrix K, where :math:`K_{ij}`:\n\n            :math:`K_{ij} = \\\\exp \\\\big( -\\\\frac{\\\\| A_i - B_j \\\\|_1)}{\\sigma} \\\\big) \\\\big(1 + \\\\sum_{k} \\\\frac{\\gamma_{k} \\\\| A_i - B_j \\\\|_1^k}{\\sigma^k} \\\\big)`\n\n        Where :math:`A_{i}` and :math:`B_{j}` are representation vectors.\n        K is calculated using an OpenMP parallel Fortran routine.\n\n        :param A: 2D array of representations - shape (N, representation size).\n        :type A: numpy array\n        :param B: 2D array of representations - shape (M, representation size).\n        :type B: numpy array\n        :param sigma: The value of sigma in the kernel matrix.\n        :type sigma: float\n        :param gammas: 1D array of parameters in the kernel matrix.\n        :type gammas: numpy array\n\n        :return: The Sargan kernel matrix - shape (N, M).\n        :rtype: numpy array\n    \"\"\"\n\n    ng = len(gammas)\n\n    if ng == 0:\n        return laplacian_kernel(A, B, sigma)\n\n    na = A.shape[0]\n    nb = B.shape[0]\n\n    K = np.empty((na, nb), order='F')\n\n    # Note: Transposed for Fortran\n    fsargan_kernel(A.T, na, B.T, nb, K, sigma, gammas, ng)\n\n    return K\n\ndef matern_kernel(A, B, sigma, order = 0, metric = \"l1\"):\n    \"\"\" Calculates the Matern kernel matrix K, where :math:`K_{ij}`:\n\n            for order = 0:\n                :math:`K_{ij} = \\\\exp\\\\big( -\\\\frac{d}{\\sigma} \\\\big)`\n            for order = 1:\n                :math:`K_{ij} = \\\\exp\\\\big( -\\\\frac{\\\\sqrt{3} d}{\\sigma} \\\\big) \\\\big(1 + \\\\frac{\\\\sqrt{3} d}{\\sigma} \\\\big)`\n            for order = 2:\n                :math:`K_{ij} = \\\\exp\\\\big( -\\\\frac{\\\\sqrt{5} d}{d} \\\\big) \\\\big( 1 + \\\\frac{\\\\sqrt{5} d}{\\sigma} + \\\\frac{5 d^2}{3\\sigma^2} \\\\big)`\n\n        Where :math:`A_i` and :math:`B_j` are representation vectors, and d is a distance measure.\n\n        K is calculated using an OpenMP parallel Fortran routine.\n\n        :param A: 2D array of representations - shape (N, representation size).\n        :type A: numpy array\n        :param B: 2D array of representations - shape (M, representation size).\n        :type B: numpy array\n        :param sigma: The value of sigma in the kernel matrix.\n        :type sigma: float\n        :param order: The order of the polynomial (0, 1, 2)\n        :type order: integer\n        :param metric: The distance metric ('l1', 'l2')\n        :type metric: string\n\n        :return: The Matern kernel matrix - shape (N, M)\n        :rtype: numpy array\n    \"\"\"\n\n    if metric == \"l1\":\n        if order == 0:\n            gammas = []\n        elif order == 1:\n            gammas = [1]\n            sigma /= np.sqrt(3)\n        elif order == 2:\n            gammas = [1,1/3.0]\n            sigma /= np.sqrt(5)\n        else:\n            print(\"Order:%d not implemented in Matern Kernel\" % order)\n            raise SystemExit\n\n        return sargan_kernel(A, B, sigma, gammas)\n\n    elif metric == \"l2\":\n        pass\n    else:\n        print(\"Error: Unknown distance metric %s in Matern kernel\" % str(metric))\n        raise SystemExit\n\n    na = A.shape[0]\n    nb = B.shape[0]\n\n    K = np.empty((na, nb), order='F')\n\n    # Note: Transposed for Fortran\n    fmatern_kernel_l2(A.T, na, B.T, nb, K, sigma, order)\n\n    return K\n\ndef get_local_kernels_gaussian(A, B, na, nb, sigmas):\n    \"\"\" Calculates the Gaussian kernel matrix K, for a local representation where :math:`K_{ij}`:\n\n            :math:`K_{ij} = \\sum_{a \\in i} \\sum_{b \\in j} \\\\exp \\\\big( -\\\\frac{\\\\|A_a - B_b\\\\|_2^2}{2\\sigma^2} \\\\big)`\n\n        Where :math:`A_{a}` and :math:`B_{b}` are representation vectors.\n\n        Note that the input array is one big 2D array with all atoms concatenated along the same axis.\n        Further more a series of kernels is produced (since calculating the distance matrix is expensive\n        but getting the resulting kernels elements for several sigmas is not.)\n\n        K is calculated using an OpenMP parallel Fortran routine.\n\n        :param A: 2D array of descriptors - shape (total atoms A, representation size).\n        :type A: numpy array\n        :param B: 2D array of descriptors - shape (total atoms B, representation size).\n        :type B: numpy array\n        :param na: 1D array containing numbers of atoms in each compound.\n        :type na: numpy array\n        :param nb: 1D array containing numbers of atoms in each compound.\n        :type nb: numpy array\n        :param sigma: The value of sigma in the kernel matrix.\n        :type sigma: float\n\n        :return: The Gaussian kernel matrix - shape (nsigmas, N, M)\n        :rtype: numpy array\n    \"\"\"\n\n    assert np.sum(na) == A.shape[0], \"Error in A input\"\n    assert np.sum(nb) == B.shape[0], \"Error in B input\"\n\n    assert A.shape[1] == B.shape[1], \"Error in representation sizes\"\n\n    nma = len(na)\n    nmb = len(nb)\n\n    sigmas = np.asarray(sigmas)\n    nsigmas = len(sigmas)\n\n    return fget_local_kernels_gaussian(A.T, B.T, na, nb, sigmas, nma, nmb, nsigmas)\n\ndef get_local_kernels_laplacian(A, B, na, nb, sigmas):\n    \"\"\" Calculates the Local Laplacian kernel matrix K, for a local representation where :math:`K_{ij}`:\n\n            :math:`K_{ij} = \\sum_{a \\in i} \\sum_{b \\in j} \\\\exp \\\\big( -\\\\frac{\\\\|A_a - B_b\\\\|_1}{\\sigma} \\\\big)`\n\n        Where :math:`A_{a}` and :math:`B_{b}` are representation vectors.\n\n        Note that the input array is one big 2D array with all atoms concatenated along the same axis.\n        Further more a series of kernels is produced (since calculating the distance matrix is expensive\n        but getting the resulting kernels elements for several sigmas is not.)\n        \n        K is calculated using an OpenMP parallel Fortran routine.\n\n        :param A: 2D array of descriptors - shape (N, representation size).\n        :type A: numpy array\n        :param B: 2D array of descriptors - shape (M, representation size).\n        :type B: numpy array\n        :param na: 1D array containing numbers of atoms in each compound.\n        :type na: numpy array\n        :param nb: 1D array containing numbers of atoms in each compound.\n        :type nb: numpy array\n        :param sigmas: List of the sigmas.\n        :type sigmas: list\n\n        :return: The Laplacian kernel matrix - shape (nsigmas, N, M)\n        :rtype: numpy array\n    \"\"\"\n\n    assert np.sum(na) == A.shape[0], \"Error in A input\"\n    assert np.sum(nb) == B.shape[0], \"Error in B input\"\n\n    assert A.shape[1] == B.shape[1], \"Error in representation sizes\"\n\n    nma = len(na)\n    nmb = len(nb)\n     \n    sigmas = np.asarray(sigmas)\n    nsigmas = len(sigmas)\n\n    return fget_local_kernels_laplacian(A.T, B.T, na, nb, sigmas, nma, nmb, nsigmas)\n\n\ndef kpca(K, n=2, centering=True):\n    \"\"\" Calculates `n` first principal components for the kernel :math:`K`.\n\n        The PCA is calculated using an OpenMP parallel Fortran routine.\n\n        A square, symmetric kernel matrix is required. Centering of the kernel matrix \n        is enabled by default, although this isn't a strict requirement.\n\n        :param K: 2D kernel matrix\n        :type K: numpy array\n        :param n: Number of kernel PCAs to return (default=2)\n        :type n: integer\n        :param centering: Whether to center the kernel matrix (default=True)\n        :type centering: bool\n\n        :return: array containing the principal components\n        :rtype: numpy array\n    \"\"\"\n\n    assert K.shape[0] == K.shape[1], \"ERROR: Square matrix required for Kernel PCA.\"\n    assert np.allclose(K, K.T, atol=1e-8), \"ERROR: Symmetric matrix required for Kernel PCA.\"\n    assert n <= K.shape[0], \"ERROR: Requested more principal components than matrix size.\"\n\n    size = K.shape[0]\n    pca = fkpca(K, size, centering)\n\n    return pca[:n]\n"
  },
  {
    "path": "qml/kernels/wrappers.py",
    "content": "# MIT License\n#\n# Copyright (c) 2016-2017 Anders Steen Christensen, Felix A. Faber, Lars A. Bratholm\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\nimport numpy as np\n\nfrom .fkernels import fget_vector_kernels_gaussian\nfrom .fkernels import fget_vector_kernels_laplacian\nfrom .fkernels import fget_vector_kernels_gaussian_symmetric\nfrom .fkernels import fget_vector_kernels_laplacian_symmetric\nfrom .fkernels import fget_local_kernels_gaussian\n\nfrom ..arad import get_local_kernels_arad\nfrom ..arad import get_local_symmetric_kernels_arad\n\ndef get_atomic_kernels_laplacian(mols1, mols2, sigmas):\n\n    n1 = np.array([mol.natoms for mol in mols1], dtype=np.int32)\n    n2 = np.array([mol.natoms for mol in mols2], dtype=np.int32)\n\n    max1 = np.max(n1)\n    max2 = np.max(n2)\n\n    nm1 = n1.size\n    nm2 = n2.size\n\n    cmat_size = mols1[0].representation.shape[1]\n\n    x1 = np.zeros((nm1, max1, cmat_size), dtype=np.float64, order=\"F\")\n    x2 = np.zeros((nm2, max2, cmat_size), dtype=np.float64, order=\"F\")\n\n    for imol in range(nm1):\n        x1[imol,:n1[imol],:cmat_size] = mols1[imol].representation\n\n    for imol in range(nm2):\n        x2[imol,:n2[imol],:cmat_size] = mols2[imol].representation\n\n    # Reorder for Fortran speed\n    x1 = np.swapaxes(x1, 0, 2)\n    x2 = np.swapaxes(x2, 0, 2)\n\n    sigmas = np.asarray(sigmas, dtype=np.float64)\n    nsigmas = sigmas.size\n\n    return fget_vector_kernels_laplacian(x1, x2, n1, n2, sigmas, \n        nm1, nm2, nsigmas)\n\ndef get_atomic_kernels_laplacian_symmetric(mols, sigmas):\n\n    n = np.array([mol.natoms for mol in mols], dtype=np.int32)\n\n    max_atoms = np.max(n)\n\n    nm = n.size\n\n    cmat_size = mols[0].representation.shape[1]\n\n    x = np.zeros((nm, max_atoms, cmat_size), dtype=np.float64, order=\"F\")\n\n    for imol in range(nm):\n        x[imol,:n[imol],:cmat_size] = mols[imol].representation\n\n    # Reorder for Fortran speed\n    x = np.swapaxes(x, 0, 2)\n\n    sigmas = np.asarray(sigmas, dtype=np.float64)\n    nsigmas = sigmas.size\n\n    return fget_vector_kernels_laplacian(x1, n, sigmas, nm, nsigmas)\n\ndef arad_local_kernels(mols1, mols2, sigmas,\n        width=0.2, cut_distance=5.0, r_width=1.0, c_width=0.5):\n\n    amax = mols1[0].representation.shape[0]\n\n    nm1 = len(mols1)\n    nm2 = len(mols2)\n\n    X1 = np.array([mol.representation for mol in mols1]).reshape((nm1, amax, 5, amax))\n    X2 = np.array([mol.representation for mol in mols2]).reshape((nm2, amax, 5, amax))\n\n    K = get_local_kernels_arad(X1, X2, sigmas, \n        width=width, cut_distance=cut_distance, r_width=r_width, c_width=c_width)\n\n    return K\n\ndef arad_local_symmetric_kernels(mols1, sigmas,\n        width=0.2, cut_distance=5.0, r_width=1.0, c_width=0.5):\n\n    amax = mols1[0].representation.shape[0]\n    nm1 = len(mols1)\n\n    X1 = np.array([mol.representation for mol in mols1]).reshape((nm1,amax,5,amax))\n\n    K = get_local_symmetric_kernels_arad(X1, sigmas, \\\n        width=width, cut_distance=cut_distance, r_width=r_width, c_width=c_width)\n\n    return K\n\ndef get_atomic_kernels_laplacian(mols1, mols2, sigmas):\n\n    n1 = np.array([mol.natoms for mol in mols1], dtype=np.int32)\n    n2 = np.array([mol.natoms for mol in mols2], dtype=np.int32)\n\n    max1 = np.max(n1)\n    max2 = np.max(n2)\n\n    nm1 = n1.size\n    nm2 = n2.size\n\n    cmat_size = mols1[0].representation.shape[1]\n\n    x1 = np.zeros((nm1, max1, cmat_size), dtype=np.float64, order=\"F\")\n    x2 = np.zeros((nm2, max2, cmat_size), dtype=np.float64, order=\"F\")\n\n    for imol in range(nm1):\n        x1[imol,:n1[imol],:cmat_size] = mols1[imol].representation\n\n    for imol in range(nm2):\n        x2[imol,:n2[imol],:cmat_size] = mols2[imol].representation\n\n    # Reorder for Fortran speed\n    x1 = np.swapaxes(x1, 0, 2)\n    x2 = np.swapaxes(x2, 0, 2)\n\n    sigmas = np.asarray(sigmas, dtype=np.float64)\n    nsigmas = sigmas.size\n\n    return fget_vector_kernels_laplacian(x1, x2, n1, n2, sigmas, \n        nm1, nm2, nsigmas)\n\ndef get_atomic_kernels_gaussian(mols1, mols2, sigmas):\n\n    n1 = np.array([mol.natoms for mol in mols1], dtype=np.int32)\n    n2 = np.array([mol.natoms for mol in mols2], dtype=np.int32)\n\n    max1 = np.max(n1)\n    max2 = np.max(n2)\n\n    nm1 = n1.size\n    nm2 = n2.size\n\n    cmat_size = mols1[0].representation.shape[1]\n\n    x1 = np.zeros((nm1, max1, cmat_size), dtype=np.float64, order=\"F\")\n    x2 = np.zeros((nm2, max2, cmat_size), dtype=np.float64, order=\"F\")\n\n    for imol in range(nm1):\n        x1[imol,:n1[imol],:cmat_size] = mols1[imol].representation\n\n    for imol in range(nm2):\n        x2[imol,:n2[imol],:cmat_size] = mols2[imol].representation\n\n    # Reorder for Fortran speed\n    x1 = np.swapaxes(x1, 0, 2)\n    x2 = np.swapaxes(x2, 0, 2)\n\n    sigmas = np.array(sigmas, dtype=np.float64)\n    nsigmas = sigmas.size\n\n    return fget_vector_kernels_gaussian(x1, x2, n1, n2, sigmas, \n        nm1, nm2, nsigmas)\n\ndef get_atomic_kernels_gaussian_symmetric(mols, sigmas):\n\n    n = np.array([mol.natoms for mol in mols], dtype=np.int32)\n\n    max_atoms = np.max(n)\n\n    nm = n.size\n\n    cmat_size = mols[0].representation.shape[1]\n\n    x1 = np.zeros((nm, max_atoms, cmat_size), dtype=np.float64, order=\"F\")\n\n    for imol in range(nm1):\n        x[imol,:n[imol],:cmat_size] = mols[imol].representation\n\n    # Reorder for Fortran speed\n    x = np.swapaxes(x, 0, 2)\n\n    sigmas = np.array(sigmas, dtype=np.float64)\n    nsigmas = sigmas.size\n\n    return fget_vector_kernels_gaussian_symmetric(x, n, sigmas, nm, nsigmas)\n"
  },
  {
    "path": "qml/math/__init__.py",
    "content": "# MIT License\n#\n# Copyright (c) 2017 Anders S. Christensen\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\nfrom .math import *\n"
  },
  {
    "path": "qml/math/fsolvers.f90",
    "content": "! MIT License\n!\n! Copyright (c) 2016 Anders Steen Christensen\n!\n! Permission is hereby granted, free of charge, to any person obtaining a copy\n! of this software and associated documentation files (the \"Software\"), to deal\n! in the Software without restriction, including without limitation the rights\n! to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n! copies of the Software, and to permit persons to whom the Software is\n! furnished to do so, subject to the following conditions:\n!\n! The above copyright notice and this permission notice shall be included in all\n! copies or substantial portions of the Software.\n!\n! THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n! IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n! FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n! AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n! LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n! OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n! SOFTWARE.\n\n\nsubroutine fcho_solve(A,y,x)\n\n    implicit none\n\n    double precision, dimension(:,:), intent(in) :: A\n    double precision, dimension(:), intent(in) :: y\n    double precision, dimension(:), intent(inout) :: x\n\n    integer :: info, na\n\n    na = size(A, dim=1)\n\n    call dpotrf(\"U\", na, A, na, info)\n    if (info > 0) then\n        write (*,*) \"WARNING: Error in LAPACK Cholesky decomposition DPOTRF().\"\n        write (*,*) \"WARNING: The\", info, \"-th leading order is not positive definite.\"\n    else if (info < 0) then\n        write (*,*) \"WARNING: Error in LAPACK Cholesky decomposition DPOTRF().\"\n        write (*,*) \"WARNING: The\", -info, \"-th argument had an illegal value.\"\n    endif\n\n    x(:na) = y(:na)\n\n    call dpotrs(\"U\", na, 1, A, na, x, na, info)\n    if (info < 0) then\n        write (*,*) \"WARNING: Error in LAPACK Cholesky solver DPOTRS().\"\n        write (*,*) \"WARNING: The\", -info, \"-th argument had an illegal value.\"\n    endif\n\nend subroutine fcho_solve\n\nsubroutine fcho_invert(A)\n\n    implicit none\n\n    double precision, dimension(:,:), intent(inout) :: A\n    integer :: info, na\n\n    na = size(A, dim=1)\n\n    call dpotrf(\"L\", na, A , na, info)\n    if (info > 0) then\n        write (*,*) \"WARNING: Cholesky decomposition DPOTRF() exited with error code:\", info\n    endif\n\n    call dpotri(\"L\", na, A , na, info )\n    if (info > 0) then\n        write (*,*) \"WARNING: Cholesky inversion DPOTRI() exited with error code:\", info\n    endif\n\nend subroutine fcho_invert\n\n\nsubroutine fbkf_invert(A)\n\n    implicit none\n\n    double precision, dimension(:,:), intent(inout) :: A\n    integer :: info, na, nb\n\n    integer, dimension(size(A,1)) :: ipiv   ! pivot indices\n    integer :: ilaenv\n    \n    integer :: lwork\n\n    double precision, allocatable, dimension(:) :: work\n\n    na = size(A, dim=1)\n    \n    nb = ilaenv( 1, 'DSYTRF', \"L\", na, -1, -1, -1 )\n\n    lwork = na*nb\n\n    allocate(work(lwork))\n\n    ! call dpotrf(\"L\", na, A , na, info)\n    call dsytrf(\"L\", na, A, na, ipiv, work, lwork, info)\n    if (info > 0) then\n        write (*,*) \"WARNING: Bunch-Kaufman factorization DSYTRI() exited with error code:\", info\n    endif\n\n    ! call dpotri(\"L\", na, A , na, info )\n    call dsytri( \"L\", na, a, na, ipiv, work, info )\n    if (info > 0) then\n        write (*,*) \"WARNING: BKF inversion DPOTRI() exited with error code:\", info\n    endif\n\n    deallocate(work)\n\nend subroutine fbkf_invert\n\n\nsubroutine fbkf_solve(A,y,x)\n\n    implicit none\n\n    double precision, dimension(:,:), intent(in) :: A\n    double precision, dimension(:), intent(in) :: y\n    double precision, dimension(:), intent(inout) :: x\n\n    double precision, allocatable, dimension(:) :: work\n    integer :: ilaenv\n\n    integer, dimension(size(A,1)) :: ipiv   ! pivot indices\n    integer :: info, na, nb, lwork\n\n    na = size(A, dim=1)\n\n    nb = ilaenv( 1, 'DSYTRF', \"L\", na, -1, -1, -1 )\n\n    lwork = na*nb\n    allocate(work(lwork))\n\n    call dsytrf(\"L\", na, A, na, ipiv, work, lwork, info)\n    if (info > 0) then\n        write (*,*) \"WARNING: Bunch-Kaufman factorization DSYTRI() exited with error code:\", info\n    endif\n\n    x(:na) = y(:na)\n\n    call dsytrs(\"L\", na, 1, A, na, ipiv, x, na, info )\n\n    if (info > 0) then\n        write (*,*) \"WARNING: Bunch-Kaufman solver DSYTRS() exited with error code:\", info\n    endif\n\n    deallocate(work)\nend subroutine fbkf_solve\n\n\nsubroutine fqrlq_solve(A, y, la, x)\n\n    implicit none\n\n    double precision, dimension(:,:), intent(inout) :: A\n    double precision, dimension(:), intent(inout):: y\n    integer, intent(in):: la\n\n    double precision, allocatable, dimension(:,:) :: b\n    double precision, dimension(la), intent(out) :: x\n\n    integer :: m, n, nrhs, lda, ldb, info\n\n    integer :: lwork\n    double precision, dimension(:), allocatable :: work\n\n    m = size(A, dim=1)\n    n = size(A, dim=2)\n\n\n    nrhs = 1\n    lda = m\n    ldb = max(m,n)\n    \n    allocate(b(ldb,1))\n    b = 0.0d0\n    b(:m,1) = y(:m)\n\n    lwork = (min(m,n) + max(m,n)) * 10\n    allocate(work(lwork))\n\n    ! write (*,*) info, lda, ldb, m, n\n    call dgels(\"N\", m, n, nrhs, a, lda, b, ldb, work, lwork, info)\n\n    if (info < 0) then\n        write (*,*) \"QML WARNING: Could not perform QRLQ solver DGELS: info =\", info\n    else if (info > 0) then\n        write (*,*) \"QML WARNING: QRLQ solver (DGELS) the\", -info, \"th\"\n        write (*,*) \"diagonal element of the triangular factor of A is zero,\"\n        write (*,*) \"so that A does not have full rank; the least squares\"\n        write (*,*) \"solution could not be computed.\"\n    endif\n    \n    x(:n) = b(:n,1)    \n    \nend subroutine fqrlq_solve\n\n\nsubroutine fsvd_solve(A, y, la, rcond, x)\n    \n    implicit none\n\n    double precision, dimension(:,:), intent(inout) :: A\n    double precision, dimension(:), intent(inout):: y\n    integer, intent(in):: la\n    double precision, intent(in) :: rcond \n\n    double precision, allocatable, dimension(:,:) :: b\n    double precision, dimension(la), intent(out) :: x\n\n    integer :: m, n, nrhs, lda, ldb, info\n\n    integer :: lwork\n    integer :: liwork\n    double precision, dimension(:), allocatable :: work\n\n    integer, dimension(:), allocatable :: iwork\n\n    double precision, dimension(:), allocatable :: s\n    integer :: rank\n\n    m = size(A, dim=1)\n    n = size(A, dim=2)\n\n    nrhs = 1\n    lda = m\n    ldb = max(m,n)\n\n    allocate(b(ldb,1))\n    b = 0.0d0\n    b(:m,1) = y(:m)\n\n\n    allocate(s(ldb))\n    ! rcond = 0.0d0\n\n    allocate(work(1))\n    allocate(iwork(1))\n\n    lwork = -1\n    call dgelsd(m, n, nrhs, a, lda, b, ldb, s, rcond, rank, work, lwork, iwork, info)\n\n    liwork = int(iwork(1))\n    lwork  = int(work(1))\n\n    deallocate(work)\n    deallocate(iwork)\n    allocate(work(lwork))\n    allocate(iwork(liwork))\n\n    call dgelsd(m, n, nrhs, a, lda, b, ldb, s, rcond, rank, work, lwork, iwork, info)\n\n    ! write (*,*) \"DGELSD(): matrix rank =\", rank, \"/\", n\n    ! write (*,*) \"DGELSD(): matrix rcond =\", rcond\n    ! write (*,*) \"DGELSD(): matrix cond =\", 1.0d0/rcond\n\n    ! allocate(x(m))\n    x(:n) = b(:n,1)\n\nend subroutine fsvd_solve\n\n\nsubroutine fcond(A, rcond)\n\n    implicit none\n\n    double precision, dimension(:,:), intent(inout) :: A\n    double precision, intent(out) :: rcond\n\n    double precision :: anorm\n    character, parameter :: norm = \"1\"\n    character, parameter :: uplo = \"U\"\n\n    double precision, allocatable, dimension(:) :: work\n    integer, allocatable, dimension(:) :: iwork\n\n\n    double precision, allocatable, dimension(:) :: A_diag\n\n    integer :: info, na, nb\n    integer :: n, lda\n    integer :: i\n\n    double precision :: dlansy\n\n    na = size(A, dim=1)\n    nb = size(A, dim=2)\n\n    n = na\n    lda = na\n\n    ! Save diagonal\n    allocate(a_diag(n))\n    do i = 1, na\n        a_diag(i) = a(i,i)\n    enddo\n\n    allocate(work(n))\n    anorm = dlansy(norm, uplo, n, a, lda, work )\n    deallocate(work)\n\n\n    ! Cholesky factorization\n\n    call dpotrf(\"U\", n, A , lda, info)\n    if (info > 0) then\n        write (*,*) \"WARNING: Cholesky decompositon failed because A is not positive definite. info = \", info\n    else if (info < 0) then\n        write (*,*) \"WARNING: Cholesky decompositon DPOTRF() failed. info = \", info\n    endif\n\n\n    ! Condition number from Cholesky factorization\n\n    allocate(work(n*3))\n    allocate(iwork(n))\n\n    call dpocon(uplo, n, a, lda, anorm, rcond, work, iwork, info)\n    if (info < 0) then\n        write (*,*) \"WARNING: Calculating condition number DPOCON() failed. info = \", info\n    endif\n\n    deallocate(work)\n    deallocate(iwork)\n\n    ! Restore lower triangle and diagonal\n    do i = 1, na\n        a(i,i) = a_diag(i)\n        a(i,i+1:) = a(i+1:,i)\n    enddo\n\n    deallocate(a_diag)\n\n    rcond = 1.0d0 / rcond\n\nend subroutine fcond\n\n\nsubroutine fcond_ge(K, rcond)\n\n    implicit none\n\n    double precision, dimension(:,:), intent(in) :: K\n    double precision, intent(out) :: rcond\n\n    double precision :: anorm\n    character, parameter :: norm = \"1\"\n    ! character, parameter :: uplo = \"U\"\n\n    double precision, allocatable, dimension(:) :: work\n    double precision, allocatable, dimension(:,:) :: A\n    integer, allocatable, dimension(:) :: iwork\n    integer, allocatable, dimension(:) :: ipiv\n\n    integer :: info\n    integer :: n, m, lda\n\n    double precision :: dlange\n\n    m = size(K, dim=1)\n    n = size(K, dim=2)\n\n    allocate(A(m,n))\n\n    A(:,:) = K(:,:)\n\n    lda = n\n\n    allocate(work(max(m,n)))\n    anorm = dlange( norm, m, n, a, lda, work )\n    deallocate(work)\n\n    allocate(ipiv(min(m,n)))\n    call dgetrf( m, n, a, lda, ipiv, info )\n    deallocate(ipiv)\n\n    if (info > 0) then\n        write (*,*) \"WARNING: LU-decompositon failed because A is exactly singular. info = \", info\n    else if (info < 0) then\n        write (*,*) \"WARNING: LU-decompositon DGETRF() failed. info = \", info\n    endif\n\n    allocate(work(n*4))\n    allocate(iwork(n))\n    call dgecon( norm, n, a, lda, anorm, rcond, work, iwork, info )\n\n     if (info < 0) then\n        write (*,*) \"WARNING: Calculating condition number DGECON() failed. info = \", info\n    endif\n\n    deallocate(work)\n    deallocate(iwork)\n    deallocate(a)\n\n    rcond = 1.0d0 / rcond\n\nend subroutine fcond_ge\n\n"
  },
  {
    "path": "qml/math/math.py",
    "content": "# MIT License\n#\n# Copyright (c) 2016 Anders Steen Christensen\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\nimport numpy as np\n\nfrom copy import deepcopy\n\nfrom .fsolvers import fcho_solve\nfrom .fsolvers import fcho_invert\nfrom .fsolvers import fbkf_solve\nfrom .fsolvers import fbkf_invert\nfrom .fsolvers import fsvd_solve\nfrom .fsolvers import fqrlq_solve\nfrom .fsolvers import fcond\nfrom .fsolvers import fcond_ge\n\ndef cho_invert(A):\n    \"\"\" Returns the inverse of a positive definite matrix, using a Cholesky decomposition\n        via calls to LAPACK dpotrf and dpotri in the F2PY module.\n\n        :param A: Matrix (symmetric and positive definite, left-hand side).\n        :type A: numpy array\n\n        :return: The inverse matrix\n        :rtype: numpy array\n    \"\"\"\n\n    if len(A.shape) != 2 or A.shape[0] != A.shape[1]:\n        raise ValueError('expected square matrix')\n\n    I = np.asfortranarray(A)\n\n    fcho_invert(I)\n\n    # Matrix to store the inverse\n    i_lower = np.tril_indices_from(A)\n\n    # Copy lower triangle to upper\n    I.T[i_lower] = I[i_lower]\n\n    return I\n\ndef cho_solve(A, y, l2reg=0.0, destructive=False):\n    \"\"\" Solves the equation\n\n            :math:`A x = y`\n\n        for x using a Cholesky decomposition  via calls to LAPACK dpotrf and dpotrs in the F2PY module. Preserves the input matrix A.\n\n        :param A: Matrix (symmetric and positive definite, left-hand side).\n        :type A: numpy array\n        :param y: Vector (right-hand side of the equation).\n        :type y: numpy array\n        :param l2reg: Small number to add to the diagonal as L2-regularization when solving.\n        :type l2reg: float\n        :param destructive: Whether to preserve the lower triangle after solving(=False) or destroy it, which is faster(=True). \n        :type destructive: bool \n\n\n        :return: The solution vector.\n        :rtype: numpy array\n        \"\"\"\n\n    if len(A.shape) != 2 or A.shape[0] != A.shape[1]:\n        raise ValueError('expected square matrix')\n\n    if len(y.shape) != 1 or y.shape[0] != A.shape[1]:\n        raise ValueError('expected matrix and vector of same stride size')\n\n    n = A.shape[0]\n\n    # Backup diagonal before Cholesky-decomposition\n    A_diag = A[np.diag_indices_from(A)]\n    \n    for i in range(len(y)):\n\n        A[i,i] += l2reg\n\n    x = np.zeros(n)\n    fcho_solve(A, y, x)\n\n    # Reset diagonal after Cholesky-decomposition\n    A[np.diag_indices_from(A)] = A_diag\n\n    if destructive is False:\n\n        # Copy lower triangle to upper\n        i_lower = np.tril_indices_from(A)\n        A.T[i_lower] = A[i_lower]\n\n    return x\n\n\ndef bkf_invert(A):\n    \"\"\" Returns the inverse of a positive definite matrix, using a Bausch-Kauffman decomposition\n        via calls to LAPACK dpotrf and dpotri in the F2PY module.\n\n        :param A: Matrix (symmetric and positive definite, left-hand side).\n        :type A: numpy array\n\n        :return: The inverse matrix\n        :rtype: numpy array\n    \"\"\"\n\n    if len(A.shape) != 2 or A.shape[0] != A.shape[1]:\n        raise ValueError('expected square matrix')\n\n    I = np.asfortranarray(A)\n\n    fbkf_invert(I)\n\n    # Matrix to store the inverse\n    i_lower = np.tril_indices_from(A)\n\n    # Copy lower triangle to upper\n    I.T[i_lower] = I[i_lower]\n\n    return I\n\n\ndef bkf_solve(A, y):\n    \"\"\" Solves the equation\n\n            :math:`A x = y`\n\n        for x using a  Bausch-Kauffma  decomposition  via calls to LAPACK  in the F2PY module. Preserves the input matrix A.\n\n        :param A: Matrix (symmetric and positive definite, left-hand side).\n        :type A: numpy array\n        :param y: Vector (right-hand side of the equation).\n        :type y: numpy array\n\n        :return: The solution vector.\n        :rtype: numpy array\n        \"\"\"\n\n    if len(A.shape) != 2 or A.shape[0] != A.shape[1]:\n        raise ValueError('expected square matrix')\n\n    if len(y.shape) != 1 or y.shape[0] != A.shape[1]:\n        raise ValueError('expected matrix and vector of same stride size')\n\n    n = A.shape[0]\n\n    # Backup diagonal before Cholesky-decomposition\n    A_diag = A[np.diag_indices_from(A)]\n\n    x = np.zeros(n)\n    fbkf_solve(A, y, x)\n\n    # Reset diagonal after Cholesky-decomposition\n    A[np.diag_indices_from(A)] = A_diag\n\n    # Copy lower triangle to upper\n    i_lower = np.tril_indices_from(A)\n    A.T[i_lower] = A[i_lower]\n\n    return x\n\n\ndef svd_solve(A, y, rcond=None):\n    \"\"\" Solves the equation\n\n            :math:`A x = y`\n\n        for x using a singular-value decomposition (SVD) via calls to\n        LAPACK DGELSD in the F2PY module. Preserves the input matrix A.\n\n        :param A: Matrix (symmetric and positive definite, left-hand side).\n        :type A: numpy array\n        :param y: Vector (right-hand side of the equation).\n        :type y: numpy array\n        :param rcond: Optional parameater for lowest singular-value  \n        :type rcond: float \n\n        :return: The solution vector.\n        :rtype: numpy array\n        \"\"\"\n\n    if len(y.shape) != 1 or y.shape[0] != A.shape[0]:\n        raise ValueError('expected matrix and vector of same stride size')\n\n    if rcond is None:\n        rcond=0.0\n\n    x_dim = A.shape[1]\n    A = np.asarray(A, order=\"F\")\n    x = fsvd_solve(A, y, x_dim, rcond)\n\n    return x\n\n\ndef qrlq_solve(A, y):\n    \"\"\" Solves the equation\n\n            :math:`A x = y`\n\n        for x using a QR or LQ decomposition (depending on matrix dimensions)\n        via calls to LAPACK DGELSD in the F2PY module. Preserves the input matrix A.\n\n        :param A: Matrix (symmetric and positive definite, left-hand side).\n        :type A: numpy array\n        :param y: Vector (right-hand side of the equation).\n        :type y: numpy array\n\n        :return: The solution vector.\n        :rtype: numpy array\n        \"\"\"\n\n    if len(y.shape) != 1 or y.shape[0] != A.shape[0]:\n        raise ValueError('expected matrix and vector of same stride size')\n    \n    x_dim = A.shape[1]\n    A = np.asarray(A, order=\"F\")\n    x = fqrlq_solve(A, y, x_dim)\n\n    return x\n\n\ndef condition_number(A, method=\"cholesky\"):\n    \"\"\" Returns the condition number for the square matrix A.\n\n        Two different methods are implemented: \n        Cholesky (requires a positive-definite matrix), but barely any additional memory overhead.\n        LU: Does not require a positive definite matrix, but requires additional memory.\n    \"\"\"\n\n    if len(A.shape) != 2 or A.shape[0] != A.shape[1]:\n        raise ValueError('expected square matrix')\n\n    if (method.lower() == \"cholesky\"):\n        assert np.allclose(A, A.T), \\\n            \"ERROR: Can't use a Cholesky-decomposition for a non-symmetric matrix.\"\n\n        cond = fcond(A)\n\n        return cond\n\n    elif (method.lower() == \"lu\"):\n\n        cond = fcond_ge(A)\n\n        return cond\n\n"
  },
  {
    "path": "qml/models/__init__.py",
    "content": "# MIT License\n#\n# Copyright (c) 2017 Anders S. Christensen\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\nfrom .kernelridge import GenericKRR\n"
  },
  {
    "path": "qml/models/kernelridge.py",
    "content": "# MIT License\n#\n# Copyright (c) 2017 Anders S. Christensen\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\nfrom __future__ import division, absolute_import, print_function\n\nfrom time import time\n\nimport numpy as np\n\nfrom ..representations import generate_coulomb_matrix\nfrom ..kernels import gaussian_kernel\nfrom ..math import cho_solve\nfrom .mlmodel import MLModel\n\nclass GenericKRR(MLModel):\n\n    def __init__(self, targets, representation=\"coulomb-matrix\", \n            kernel=\"gaussian\", sigma=4000.0, llambda=1e-10):\n\n        super(GenericKRR,self).__init__(targets)\n\n        self.representation = representation\n        self.kernel = kernel\n        self.sigma = sigma\n        self.llambda = llambda\n\n    def _train(self, data):\n\n        start = time()\n        X = []\n\n        (properties, compounds) = data.get_properties()\n\n        for row in compounds.select():\n            # for key in row:\n            #    print('{0:22}: {1}'.format(key, row[key])) \n            X.append(generate_coulomb_matrix(row[\"numbers\"],\n                row[\"positions\"]))\n       \n        self.Y = np.array(properties)\n        self.X = np.array(X)\n        self.K = gaussian_kernel(self.X, self.X, self.sigma)\n        self.K[np.diag_indices_from(self.K)] += self.llambda\n        self.alpha = cho_solve(self.K, self.Y) \n       \n        Yss = np.dot(self.K, self.alpha)\n        mae_training_error = np.mean(np.abs(Yss - self.Y))\n        rmse_training_error = np.sqrt(np.mean(np.square(Yss - self.Y)))\n\n        result = {\n            \"MAETrainingError\": mae_training_error,\n            \"RMSETrainingError\": rmse_training_error,\n            \"ElapsedTime\": time() - start,\n            }\n\n        return result\n\n    def _predict(self, data):\n        \n        Xs = []\n\n        (properties, compounds) = data.get_properties()\n\n        for row in compounds.select():\n            # for key in row:\n            #    print('{0:22}: {1}'.format(key, row[key])) \n            Xs.append(generate_coulomb_matrix(row[\"numbers\"],\n                row[\"positions\"]))\n       \n        Xs = np.array(Xs)\n        Ks = gaussian_kernel(Xs, self.X, self.sigma)\n\n        return np.dot(Ks, self.alpha)\n\n\n    def _restore(self, path, load_kernel=False):\n        self.Y = np.load(path + \"/Y.npy\")\n        self.X = np.load(path + \"/X.npy\")\n        self.alpha = np.load(path + \"/alpha.npy\")\n        if load_kernel:\n            self.K = np.load(path + \"/K.npy\")\n\n\n    def _save(self, path, save_kernel=False):\n        np.save(path + \"/X.npy\", self.X)\n        np.save(path + \"/Y.npy\", self.Y)\n        np.save(path + \"/alpha.npy\", self.alpha)\n\n        if save_kernel:\n            np.save(path + \"/K.npy\")\n\n"
  },
  {
    "path": "qml/models/mlmodel.py",
    "content": "# MIT License\n#\n# Copyright (c) 2017 Anders S. Christensen\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\nfrom __future__ import division, absolute_import, print_function\n\nclass MLModel(object):\n\n    def __init__(self, targets):\n        self._targes = targets\n\n    def train(self, data):\n        return self._train(data)\n    \n    def predict(self, data):\n        return self._predict(data)\n    \n    def save(self, path):\n        return self._save(path)\n\n    def restore(self, path):\n        return self._restore(path)\n\n    def _train(self, data):\n        raise NotImplementedError\n    \n    def _predict(self, data):\n        raise NotImplementedError\n    \n    def _save(self, path):\n        raise NotImplementedError\n\n    def _restore(self, path):\n        raise NotImplementedError\n"
  },
  {
    "path": "qml/qmlearn/__init__.py",
    "content": "# MIT License\n#\n# Copyright (c) 2018 Lars Andersen Bratholm\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\nfrom .data import Data\nfrom . import representations\nfrom . import kernels\nfrom . import preprocessing\nfrom . import models\n"
  },
  {
    "path": "qml/qmlearn/data.py",
    "content": "\nfrom __future__ import print_function\n\nimport glob\nimport numpy as np\nfrom ..utils import NUCLEAR_CHARGE\nimport copy\n\n\nclass Data(object):\n    \"\"\"\n    Temporary data class which should be replaced at some point by the ASE-interface.\n    This could in principle also be replaced by a dictionary\n\n    \"\"\"\n\n    def __init__(self, filenames=None, property_type = \"energy\"):\n        \"\"\"\n        :param filenames: list of filenames or a string to be read by glob. e.g. 'dir/*.xyz'\n        :type filenames: list or string\n        :param property_type: What kind of property will be predicted ('energy')\n        :type property_type: string\n        \"\"\"\n\n        self.property_type = property_type\n\n        self._set_ncompounds(0)\n        self.coordinates = None\n        self.nuclear_charges = None\n        self.natoms = None\n        self.energies = None\n        self.forces = None\n\n        if isinstance(filenames, str):\n            filenames = sorted(glob.glob(filenames))\n        if isinstance(filenames, list):\n            self._parse_xyz_files(filenames)\n        # Overwritten in various parts of a standard prediction pipeline\n        # so don't use these within the class\n        #self._has_transformed_labels\n        #self._representations\n        #self._kernel\n        #self._indices\n        #self._representation_type\n        #self._representation_short_name\n        #self._representation_cutoff\n        #self._representation_alchemy\n\n    def _set_ncompounds(self, n):\n        self.ncompounds = n\n        # Hack for sklearn CV\n        self.shape = (n,)\n\n    def take(self, i, axis=None):\n        \"\"\"\n        Hack for sklearn CV\n        \"\"\"\n        other = copy.copy(self)\n        other._indices = i\n        return other\n\n    # Hack for sklearn CV\n    def __getitem__(self, i):\n        return i\n\n    # Hack for sklearn CV but also convenience\n    def __len__(self):\n        if hasattr(self, '_indices'):\n            return len(self._indices)\n        return self.ncompounds\n\n    # Hack for sklearn CV but also convenience\n    def __eq__(self, other):\n        \"\"\"\n        Overrides the == operator.\n        \"\"\"\n\n        if type(self) != type(other):\n            return False\n\n        self_vars = vars(self)\n        other_vars = vars(other)\n\n        if len(self_vars) != len(other_vars):\n            return False\n\n        for key, val in self_vars.items():\n            if val is not other_vars[key]:\n                return False\n\n        return True\n\n    # Hack for sklearn CV but also convenience\n    def __ne__(self, other):\n        \"\"\"\n        Overrides the != operator (unnecessary in Python 3)\n        \"\"\"\n        return not self.__eq__(other)\n\n    def set_energies(self, energies):\n        self.energies = energies\n\n    def set_forces(self, forces):\n        self.forces = forces\n\n    def _parse_xyz_files(self, filenames):\n        \"\"\"\n        Parse a list of xyz files.\n        \"\"\"\n\n        self._set_ncompounds(len(filenames))\n        self.coordinates = np.empty(self.ncompounds, dtype=object)\n        self.nuclear_charges = np.empty(self.ncompounds, dtype=object)\n        self.natoms = np.empty(self.ncompounds, dtype = int)\n\n        for i, filename in enumerate(filenames):\n            with open(filename, \"r\") as f:\n                lines = f.readlines()\n\n            natoms = int(lines[0])\n            self.natoms[i] = natoms\n            self.nuclear_charges[i] = np.empty(natoms, dtype=int)\n            self.coordinates[i] = np.empty((natoms, 3), dtype=float)\n\n            for j, line in enumerate(lines[2:natoms+2]):\n                tokens = line.split()\n\n                if len(tokens) < 4:\n                    break\n\n                self.nuclear_charges[i][j] = NUCLEAR_CHARGE[tokens[0]]\n                self.coordinates[i][j] = np.asarray(tokens[1:4], dtype=float)\n\n        # Try to convert dtype to int/float in cases where you have the\n        # same molecule, just different conformers\n\n        try:\n            self.nuclear_charges = np.asarray([self.nuclear_charges[i] for i in range(self.ncompounds)], \n                    dtype=int)\n            self.coordinates = np.asarray([self.coordinates[i] for i in range(self.ncompounds)],\n                    dtype=float)\n        except ValueError:\n            pass\n"
  },
  {
    "path": "qml/qmlearn/kernels.py",
    "content": "# MIT License\n#\n# Copyright (c) 2018 Lars Andersen Bratholm\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\nfrom __future__ import print_function\n\nimport numpy as np\n\nfrom sklearn.base import BaseEstimator\n\nfrom .data import Data\n\nfrom ..kernels.fkernels import fget_vector_kernels_gaussian\nfrom ..kernels.fkernels import fget_vector_kernels_gaussian_symmetric\nfrom ..kernels.fkernels import fget_vector_kernels_laplacian\nfrom ..kernels.fkernels import fget_vector_kernels_laplacian_symmetric\n\nfrom ..kernels import gaussian_kernel\nfrom ..kernels import gaussian_kernel_symmetric\nfrom ..kernels import laplacian_kernel\nfrom ..kernels import laplacian_kernel_symmetric\n\nfrom ..fchl import get_global_symmetric_kernels\nfrom ..fchl import get_global_kernels\nfrom ..fchl import get_local_symmetric_kernels\nfrom ..fchl import get_local_kernels\n\nfrom ..utils.alchemy import get_alchemy\nfrom ..utils import get_unique\n\nfrom ..kernels.gradient_kernels import get_atomic_local_kernel\nfrom ..kernels.gradient_kernels import get_atomic_local_gradient_kernel\nfrom ..kernels.gradient_kernels import get_local_kernel\nfrom ..kernels.gradient_kernels import get_local_symmetric_kernel\nfrom ..kernels.gradient_kernels import get_symmetric_gp_kernel\nfrom ..kernels.gradient_kernels import get_gp_kernel\n\nclass _BaseKernel(BaseEstimator):\n    \"\"\"\n    Base class for kernels\n    \"\"\"\n\n    def fit(self, X):\n        \"\"\"\n        The fit routine is needed for scikit-learn pipelines.\n        This is actually never used but has to be here.\n        \"\"\"\n        raise NotImplementedError\n\n    def transform(self, X, y = None):\n        \"\"\"\n        The transform routine is needed for scikit-learn pipelines.\n        \"\"\"\n        raise NotImplementedError\n\n    def generate(self, **params):\n        raise NotImplementedError\n\n    def _check_data_object(self, X):\n        # Check that we have a data object\n        if not isinstance(X, Data):\n            print(\"Error: Expected Data object as input in %s\" % self.__class__.__name__)\n            raise SystemExit\n\n        if not hasattr(X, '_representation_short_name'):\n            print(\"Error: No representations found in Data object\")\n            raise SystemExit\n\n        if X._representation_short_name == 'fchl' and self.__class__.__name__ != 'FCHLKernel' or \\\n                X._representation_short_name != 'fchl' and self.__class__.__name__ == 'FCHLKernel':\n            print(\"Error: The FCHL representation is only compatible with the FCHL kernel\")\n            raise SystemExit\n\n    def _set_representations(self, rep):\n        self.representations = rep\n\n    def _set_nuclear_charges(self, charge):\n        self.nuclear_charges = charge\n\n    def transform(self, X):\n\n        self._check_data_object(X)\n\n        # Kernel between representation stored in fit and representation\n        # given in data object. The order matters\n        if X._representation_type is None:\n            # For FCHL to keep the documentation tidy, since self.local overrides\n            # X._representation_type\n            kernel = self.generate(X._representations, self.representations)\n        elif X._representation_type == 'molecular':\n            # Ignore constant features\n            constant_features = (np.std(X._representations, axis=0) == 0) * self._constant_features * \\\n                    (X._representations[0] == self.representations[0])\n            kernel = self.generate(X._representations[:,~constant_features], self.representations[:,~constant_features], 'molecular')\n        elif self.representation_type == \"atomic-force\":\n            kernel = self.generate(X._representations, self.representations)\n        elif (self.alchemy == 'auto' and X._representation_alchemy) or self.alchemy:\n            # Ignore constant features\n            flat_representations = np.asarray([item for sublist in X._representations for item in sublist])\n            constant_features = (np.std(flat_representations, axis=0) == 0) * self._constant_features * \\\n                    (X._representations[0][0] == self.representations[0][0])\n            X_representations = [np.asarray([rep[~constant_features] for rep in mol]) for mol in X._representations]\n            self_representations = [np.asarray([rep[~constant_features] for rep in mol]) for mol in self.representations]\n            kernel = self.generate(X_representations, self_representations, 'atomic')\n        else:\n            # Find elements used in representations from X\n            elements1 = get_unique(X.nuclear_charges[X._indices])\n            # Get the elements common to both X and the fitted representations\n            # stored in self\n            elements = list(set(elements1).intersection(self.elements))\n            ## Get list in the form [H_representations, C_representations, ...]\n            # And ignore constant features\n            rep1, rep2 = self._get_elementwise_representations_transform(X._representations, X.nuclear_charges[X._indices], elements)\n            # Sum elementwise contributions to the kernel\n            kernel = np.zeros((len(X._representations), len(self.representations)))\n            for i in range(len(rep1)):\n                kernel += self.generate(rep1[i], rep2[i], representation_type='atomic')\n\n        X._kernel = kernel\n\n        return X\n\n    def _get_elementwise_representations_transform(self, representations, nuclear_charges, elements):\n        \"\"\"\n        Create a set of lists where the each item only contain representations of a specific element\n        \"\"\"\n\n        # Ignore constant features\n        flat_nuclear_charges1 = np.asarray([item for sublist in nuclear_charges for item in sublist], dtype=int)\n        flat_representations1 = np.asarray([item for sublist in representations for item in sublist])\n        flat_nuclear_charges2 = np.asarray([item for sublist in self.nuclear_charges for item in sublist], dtype=int)\n        flat_representations2 = np.asarray([item for sublist in self.representations for item in sublist])\n\n        constant_features = {element: None for element in elements}\n\n        for ele in elements:\n            rep1 = flat_representations1[flat_nuclear_charges1 == ele]\n            rep2 = flat_representations2[flat_nuclear_charges2 == ele]\n            rep = np.concatenate([rep1, rep2])\n            constant_features[ele] = (np.std(rep, axis=0) == 0)\n\n        # Create the representations\n        elementwise_representations1 = [[np.atleast_2d(\n            [v[~constant_features[element]] for j,v in enumerate(representations[i]) \n            if nuclear_charges[i][j] == element]) for i in range(len(nuclear_charges))]\n            for element in elements]\n\n        elementwise_representations2 = [[np.atleast_2d(\n            [v[~constant_features[element]] for j,v in enumerate(self.representations[i]) \n            if self.nuclear_charges[i][j] == element]) for i in range(len(self.nuclear_charges))]\n            for element in elements]\n\n        return elementwise_representations1, elementwise_representations2\n\n    def _get_elementwise_representations_fit(self, representations, nuclear_charges):\n        \"\"\"\n        Create a list where the each item only contain representations of a specific element\n        \"\"\"\n        elements = get_unique(nuclear_charges)\n        self.elements = elements\n\n        # Ignore constant features\n        flat_nuclear_charges = np.asarray([item for sublist in nuclear_charges for item in sublist], dtype=int)\n        flat_representations = np.asarray([item for sublist in representations for item in sublist])\n\n        constant_features = {element: None for element in elements}\n\n        for ele in elements:\n            rep = flat_representations[flat_nuclear_charges == ele]\n            constant_features[ele] = (np.std(rep, axis=0) == 0)\n\n        # Create the representations\n        elementwise_representations = [[np.atleast_2d(\n            [v[~constant_features[element]] for j,v in enumerate(representations[i]) \n            if nuclear_charges[i][j] == element]) for i in range(len(nuclear_charges))]\n            for element in elements]\n\n        return elementwise_representations\n\n    def _fit_transform(self, X):\n\n        self._check_data_object(X)\n\n        # Store representation / nuclear_charges for future transform calls\n        self._set_representations(X._representations)\n        self._set_nuclear_charges(X.nuclear_charges[X._indices])\n\n        if X._representation_type is None:\n            # For FCHL to keep the documentation tidy, since self.local overrides\n            # X._representation_type\n            kernel = self.generate(X._representations)\n        elif X._representation_type == 'molecular':\n            # Ignore constant features\n            self._constant_features = (np.std(X._representations, axis=0) == 0)\n            kernel = self.generate(X._representations[:,~self._constant_features], representation_type='molecular')\n        elif self.representation_type == \"atomic-force\":\n            kernel = self.generate(X._representations)\n        elif (self.alchemy == 'auto' and X._representation_alchemy) or self.alchemy:\n            # Ignore constant features\n            flat_representations = np.asarray([item for sublist in X._representations for item in sublist])\n            self._constant_features = (np.std(flat_representations, axis=0) == 0)\n            representations = [np.asarray([rep[~self._constant_features] for rep in mol]) for mol in X._representations]\n            kernel = self.generate(representations, representation_type='atomic')\n        else:\n            # Get list in the form [H_representations, C_representations, ...]\n            # And ignore constant features\n            rep = self._get_elementwise_representations_fit(X._representations, X.nuclear_charges[X._indices])\n            # Sum elementwise contributions to the kernel\n            kernel = np.zeros((len(X._representations),)*2)\n            for r in rep:\n                kernel += self.generate(r, representation_type='atomic')\n\n        # Store kernel\n        X._kernel = kernel\n\n        return X\n\n    def fit_transform(self, X, y=None):\n        return self._fit_transform(X)\n\nclass GaussianKernel(_BaseKernel):\n    \"\"\"\n    Gaussian kernel\n    \"\"\"\n\n    def __init__(self, sigma='auto', alchemy='auto'):\n        \"\"\"\n        :param sigma: Scale parameter of the gaussian kernel. `sigma='auto'` will try to guess\n                      a good value (very approximate).\n        :type sigma: float\n        :param alchemy: Determines if contributions from atoms of differing elements should be\n                        included in the kernel. If alchemy='auto', this will be automatically\n                        determined from the representation used\n        :type alchemy: bool\n        \"\"\"\n        self.sigma = sigma\n        self.alchemy = alchemy\n\n        self.representations = None\n        self._elements = None\n        self._constant_features = None\n\n    def _quick_estimate_sigma(self, X, representation_type, sigma_init=100, count=1):\n        \"\"\"\n        Use 50 random points for atomic, 200 for molecular, to get an approximate guess for sigma\n        \"\"\"\n\n        if count > 10:\n            print(\"Error. Could not automatically determine parameter `sigma` in the kernel %s\"\n                    % self.__class__.__name__)\n            raise SystemExit\n\n        if representation_type == 'molecular':\n            n = 200\n        else:\n            n = 50\n\n        if len(X) < n:\n            n = len(X)\n\n        self.sigma = sigma_init\n\n        # Generate kernel for a random subset\n        indices = np.random.choice(np.arange(len(X)), size=n, replace=False)\n        kernel = self.generate([X[i] for i in indices], representation_type=representation_type)\n\n        if representation_type == 'molecular':\n            # min smallest kernel element\n            smallest_kernel_element = np.min(kernel)\n\n            # Rescale sigma such that smallest kernel element will be equal to 1/2\n            self.sigma *= np.sqrt(-np.log(smallest_kernel_element) / np.log(2))\n            # Update sigma if the given sigma was completely wrong\n            if np.isinf(self.sigma):\n                self._quick_estimate_sigma(X, representation_type, sigma_init * 10, count + 1)\n            elif self.sigma <= 1e-12:\n                self._quick_estimate_sigma(X, representation_type, sigma_init / 10, count + 1)\n        else:\n            sizes = np.asarray([len(X[i]) for i in indices])\n            kernel /= sizes[:,None] * sizes[None,:]\n            smallest_kernel_element = np.min(kernel)\n\n            if smallest_kernel_element < 0.5:\n                self._quick_estimate_sigma(X, representation_type, sigma_init * 2.5, count + 1)\n            elif smallest_kernel_element > 0.95:\n                self._quick_estimate_sigma(X, representation_type, sigma_init / 2.5, count + 1)\n\n    def generate(self, X, Y=None, representation_type='molecular'):\n        \"\"\"\n        Create a gaussian kernel from representations `X`. Optionally\n        an asymmetric kernel can be constructed between representations\n        `X` and `Y`.\n        If `representation_type=='molecular` it is assumed that the representations\n        are molecular and of shape (n_samples, representation_size).\n        If `representation_type=='atomic` the representations are assumed to be atomic\n        and the kernel will be computed as an atomic decomposition.\n\n        :param X: representations\n        :type X: array\n        :param Y: (Optional) representations\n        :type Y: array\n\n        :return: Gaussian kernel matrix of shape (n_samplesX, n_samplesX) if \\\n                 Y=None else (n_samplesX, n_samplesY)\n        :rtype: array\n        \"\"\"\n\n        if self.sigma == 'auto':\n            if representation_type == 'molecular':\n                auto_sigma = True\n            else:\n                auto_sigma = False\n\n            # Do a quick and dirty initial estimate of sigma\n            self._quick_estimate_sigma(X, representation_type)\n        else:\n            auto_sigma = False\n\n\n        if representation_type == 'molecular':\n            kernel = self._generate_molecular(X,Y)\n        elif representation_type == 'atomic':\n            kernel = self._generate_atomic(X,Y)\n        else:\n            # Should never get here for users\n            print(\"Error: representation_type needs to be 'molecular' or 'atomic'. Got %s\" % representation_type)\n            raise SystemExit\n\n        if auto_sigma:\n            # Find smallest kernel element\n            smallest_kernel_element = np.min(kernel)\n            largest_kernel_element = np.max(kernel)\n            # Rescale kernel such that we don't have to calculate it again for a new sigma\n            alpha = - np.log(2) / np.log(smallest_kernel_element/largest_kernel_element)\n            self.sigma /= np.sqrt(alpha)\n            return kernel ** alpha\n\n        return kernel\n\n    def _generate_molecular(self, X, Y=None):\n        if Y is None or X is Y:\n            # Do symmetric matrix\n            return gaussian_kernel_symmetric(np.array(X), self.sigma)\n        else:\n            return gaussian_kernel(np.array(X), np.array(Y), self.sigma)\n\n    def _generate_atomic(self, X, Y=None):\n\n        n1 = np.array([len(x) for x in X], dtype=np.int32)\n\n        max1 = np.max(n1)\n\n        nm1 = n1.size\n\n        # This is a bit of a mess to get kernels without\n        # alchemy working\n        for i in range(len(X)):\n            rep_size = X[0].shape[1]\n            if rep_size == 0:\n                continue\n            break\n        else:\n            if Y is None:\n                return np.zeros((nm1, nm1))\n            return np.zeros((nm1, len(Y)))\n\n        x1 = np.zeros((nm1, max1, rep_size), dtype=np.float64, order=\"F\")\n\n        # This is a bit of a mess to get kernels without\n        # alchemy working\n        for i in range(nm1):\n            if X[i].shape[1] == 0:\n                n1[i] = 0\n                continue\n            x1[i,:n1[i]] = X[i]\n\n\n        # Reorder for Fortran speed\n        x1 = np.swapaxes(x1, 0, 2)\n\n        sigmas = np.array([self.sigma], dtype=np.float64)\n        nsigmas = sigmas.size\n\n        if Y is None or X is Y:\n            # Do symmetric matrix\n            return fget_vector_kernels_gaussian_symmetric(x1, n1, [self.sigma],\n                nm1, nsigmas)[0]\n        else:\n            # Do asymmetric matrix\n            n2 = np.array([len(y) for y in Y], dtype=np.int32)\n            max2 = np.max(n2)\n            nm2 = n2.size\n            x2 = np.zeros((nm2, max2, rep_size), dtype=np.float64, order=\"F\")\n            # This is a bit of a mess to get kernels without\n            # alchemy working\n            for i in range(nm2):\n                if Y[i].shape[1] == 0:\n                    n2[i] = 0\n                    continue\n                x2[i,:n2[i]] = Y[i]\n            x2 = np.swapaxes(x2, 0, 2)\n            return fget_vector_kernels_gaussian(x1, x2, n1, n2, [self.sigma],\n                nm1, nm2, nsigmas)[0]\n\nclass LaplacianKernel(_BaseKernel):\n    \"\"\"\n    Laplacian kernel\n    \"\"\"\n\n    def __init__(self, sigma='auto', alchemy='auto'):\n        \"\"\"\n        :param sigma: Scale parameter of the gaussian kernel. `sigma='auto'` will try to guess\n                      a good value (very approximate).\n        :type sigma: float or string\n        :param alchemy: Determines if contributions from atoms of differing elements should be\n                        included in the kernel.\n        :type alchemy: bool\n        \"\"\"\n        self.sigma = sigma\n        self.alchemy = alchemy\n\n        self.representations = None\n        self._elements = None\n        self._constant_features = None\n\n    def _quick_estimate_sigma(self, X, representation_type, sigma_init=100, count=1):\n        \"\"\"\n        Use 50 random points for atomic, 200 for molecular, to get an approximate guess for sigma\n        \"\"\"\n\n        if count > 10:\n            print(\"Error. Could not automatically determine parameter `sigma` in the kernel %s\"\n                    % self.__class__.__name__)\n            raise SystemExit\n\n        if representation_type == 'molecular':\n            n = 200\n        else:\n            n = 50\n\n        if len(X) < n:\n            n = len(X)\n\n        self.sigma = sigma_init\n\n        # Generate kernel for a random subset\n        indices = np.random.choice(np.arange(len(X)), size=n, replace=False)\n        kernel = self.generate([X[i] for i in indices], representation_type=representation_type)\n\n        if representation_type == 'molecular':\n            # min smallest kernel element\n            smallest_kernel_element = np.min(kernel)\n\n            # Rescale sigma such that smallest kernel element will be equal to 1/2\n            self.sigma *= - np.log(smallest_kernel_element) / np.log(2)\n            # Update sigma if the given sigma was completely wrong\n            if np.isinf(self.sigma):\n                self._quick_estimate_sigma(X, representation_type, sigma_init * 10, count + 1)\n            elif self.sigma <= 1e-12:\n                self._quick_estimate_sigma(X, representation_type, sigma_init / 10, count + 1)\n        else:\n            sizes = np.asarray([len(X[i]) for i in indices])\n            kernel /= sizes[:,None] * sizes[None,:]\n            smallest_kernel_element = np.min(kernel)\n\n            if smallest_kernel_element < 0.5:\n                self._quick_estimate_sigma(X, representation_type, sigma_init * 2.5, count + 1)\n            elif smallest_kernel_element > 1:\n                self._quick_estimate_sigma(X, representation_type, sigma_init / 2.5, count + 1)\n\n    def generate(self, X, Y=None, representation_type='molecular'):\n        \"\"\"\n        Create a gaussian kernel from representations `X`. Optionally\n        an asymmetric kernel can be constructed between representations\n        `X` and `Y`.\n        If `representation_type=='molecular` it is assumed that the representations\n        are molecular and of shape (n_samples, representation_size).\n        If `representation_type=='atomic` the representations are assumed to be atomic\n        and the kernel will be computed as an atomic decomposition.\n\n        :param X: representations\n        :type X: array\n        :param Y: (Optional) representations\n        :type Y: array\n\n        :return: Gaussian kernel matrix of shape (n_samplesX, n_samplesX) if \\\n                 Y=None else (n_samplesX, n_samplesY)\n        :rtype: array\n        \"\"\"\n\n        if self.sigma == 'auto':\n            if representation_type == 'molecular':\n                auto_sigma = True\n            else:\n                auto_sigma = False\n\n            # Do a quick and dirty initial estimate of sigma\n            self._quick_estimate_sigma(X, representation_type)\n        else:\n            auto_sigma = False\n\n\n        if representation_type == 'molecular':\n            kernel = self._generate_molecular(X,Y)\n        elif representation_type == 'atomic':\n            kernel = self._generate_atomic(X,Y)\n        else:\n            # Should never get here for users\n            print(\"Error: representation_type needs to be 'molecular' or 'atomic'. Got %s\" % representation_type)\n            raise SystemExit\n\n        if auto_sigma:\n            # Find smallest kernel element\n            smallest_kernel_element = np.min(kernel)\n            largest_kernel_element = np.max(kernel)\n            # Rescale kernel such that we don't have to calculate it again for a new sigma\n            alpha = - np.log(2) / np.log(smallest_kernel_element/largest_kernel_element)\n            self.sigma /= alpha\n            return kernel ** alpha\n\n        return kernel\n\n    def _generate_molecular(self, X, Y=None):\n        if Y is None or X is Y:\n            # Do symmetric matrix\n            return laplacian_kernel_symmetric(np.array(X), self.sigma)\n        else:\n            return laplacian_kernel(np.array(X), np.array(Y), self.sigma)\n\n    def _generate_atomic(self, X, Y=None):\n\n        n1 = np.array([len(x) for x in X], dtype=np.int32)\n\n        max1 = np.max(n1)\n\n        nm1 = n1.size\n\n        # This is a bit of a mess to get kernels without\n        # alchemy working\n        for i in range(len(X)):\n            rep_size = X[0].shape[1]\n            if rep_size == 0:\n                continue\n            break\n        else:\n            if Y is None:\n                return np.zeros((nm1, nm1))\n            return np.zeros((nm1, len(Y)))\n\n        x1 = np.zeros((nm1, max1, rep_size), dtype=np.float64, order=\"F\")\n\n        # This is a bit of a mess to get kernels without\n        # alchemy working\n        for i in range(nm1):\n            if X[i].shape[1] == 0:\n                n1[i] = 0\n                continue\n            x1[i,:n1[i]] = X[i]\n\n        #for i,j in zip(x1[:,:,2], n1):\n        #    print(i,j)\n\n\n        # Reorder for Fortran speed\n        x1 = np.swapaxes(x1, 0, 2)\n\n        sigmas = np.array([self.sigma], dtype=np.float64)\n        nsigmas = sigmas.size\n\n        if Y is None or X is Y:\n            # Do symmetric matrix\n            return fget_vector_kernels_laplacian_symmetric(x1, n1, [self.sigma],\n                nm1, nsigmas)[0]\n        else:\n            # Do asymmetric matrix\n            n2 = np.array([len(y) for y in Y], dtype=np.int32)\n            max2 = np.max(n2)\n            nm2 = n2.size\n            x2 = np.zeros((nm2, max2, rep_size), dtype=np.float64, order=\"F\")\n            # This is a bit of a mess to get kernels without\n            # alchemy working\n            for i in range(nm2):\n                if Y[i].shape[1] == 0:\n                    n2[i] = 0\n                    continue\n                x2[i,:n2[i]] = Y[i]\n            x2 = np.swapaxes(x2, 0, 2)\n            return fget_vector_kernels_laplacian(x1, x2, n1, n2, [self.sigma],\n                nm1, nm2, nsigmas)[0]\n\nclass FCHLKernel(_BaseKernel):\n    \"\"\"\n    FCHL kernel\n    \"\"\"\n\n    def __init__(self, sigma='auto', alchemy=True, two_body_scaling=np.sqrt(8),\n            three_body_scaling=1.6, two_body_width=0.2, three_body_width=np.pi,\n            two_body_power=4.0, three_body_power=2.0, damping_start=1.0, cutoff=5.0,\n            fourier_order=1, alchemy_period_width=1.6, alchemy_group_width=1.6,\n            local=True):\n        \"\"\"\n        :param sigma: Scale parameter of the gaussian basis functions. `sigma='auto'` will try to guess\n                      a good value (very approximate).\n        :type sigma: float or string\n        :param alchemy: Determines if contributions from atoms of differing elements should be\n                        included in the kernel.\n        :type alchemy: bool\n        :param two_body_scaling: Weight for 2-body terms.\n        :type two_body_scaling: float\n        :param three_body_scaling: Weight for 3-body terms.\n        :type three_body_scaling: float\n        :param two_body_width: Gaussian width for 2-body terms\n        :type two_body_width: float\n        :param three_body_width: Gaussian width for 3-body terms.\n        :type three_body_width: float\n        :param two_body_power: Powerlaw for :math:`r^{-n}` 2-body terms.\n        :type two_body_power: float\n        :param three_body_power: Powerlaw for Axilrod-Teller-Muto 3-body term\n        :type three_body_power: float\n        :param damping_start: The fraction of the cutoff radius at which cut-off damping start.\n        :type damping_start: float\n        :param cutoff: Cut-off radius.\n        :type cutoff: float\n        :param fourier_order: 3-body Fourier-expansion truncation order.\n        :type fourier_order: integer\n        :param alchemy_period_width: Gaussian width along periods (columns) in the periodic table.\n        :type alchemy_period_width: float\n        :param alchemy_group_width: Gaussian width along groups (rows) in the periodic table.\n        :type alchemy_group_width: float\n        :param local: Do local decomposition\n        :param local: bool\n        \"\"\"\n        self.sigma = sigma\n        self.alchemy = alchemy\n        self.two_body_scaling = two_body_scaling\n        self.three_body_scaling = three_body_scaling\n        self.two_body_width = two_body_width\n        self.three_body_width = three_body_width\n        self.two_body_power = two_body_power\n        self.three_body_power = three_body_power\n        self.damping_start = damping_start\n        self.cutoff = cutoff\n        self.fourier_order = fourier_order\n        self.alchemy_period_width = alchemy_period_width\n        self.alchemy_group_width = alchemy_group_width\n        self.local = local\n\n        self.representations = None\n\n    def _quick_estimate_sigma(self, X, sigma_init=1, count=1):\n        \"\"\"\n        Use 50 random points for atomic, 200 for molecular, to get an approximate guess for sigma\n        \"\"\"\n\n        if count > 10:\n            print(\"Error. Could not automatically determine parameter `sigma` in the kernel %s\"\n                    % self.__class__.__name__)\n            raise SystemExit\n\n        n = 50\n\n        if len(X) < n:\n            n = len(X)\n\n        self.sigma = sigma_init\n\n        # Generate kernel for a random subset\n        indices = np.random.choice(np.arange(len(X)), size=n, replace=False)\n        kernel = self.generate([X[i] for i in indices])\n\n        if not self.local:\n            # min smallest kernel element\n            smallest_kernel_element = np.min(kernel)\n            if smallest_kernel_element < 0.3:\n                self._quick_estimate_sigma(X, sigma_init * 2.5, count + 1)\n            elif smallest_kernel_element > 0.9:\n                self._quick_estimate_sigma(X, sigma_init / 2.5, count + 1)\n\n        else:\n            sizes = np.asarray([len(X[i]) for i in indices])\n            kernel /= sizes[:,None] * sizes[None,:]\n            smallest_kernel_element = np.min(kernel)\n\n            if smallest_kernel_element < 0.1:\n                self._quick_estimate_sigma(X, sigma_init * 2.5, count + 1)\n            elif smallest_kernel_element > 0.3:\n                self._quick_estimate_sigma(X, sigma_init / 2.5, count + 1)\n\n    def generate(self, X, Y=None):\n        \"\"\"\n        Create a kernel from representations `X`. Optionally\n        an asymmetric kernel can be constructed between representations\n        `X` and `Y`.\n\n        :param X: representations\n        :type X: array\n        :param Y: (Optional) representations\n        :type Y: array\n\n        :return: Gaussian kernel matrix of shape (n_samplesX, n_samplesX) if \\\n                 Y=None else (n_samplesX, n_samplesY)\n        :rtype: array\n        \"\"\"\n\n        if self.sigma == 'auto':\n            # Do a quick and dirty initial estimate of sigma\n            self._quick_estimate_sigma(X)\n\n\n        if not self.local:\n            kernel = self._generate_molecular(X,Y)\n        else:\n            kernel = self._generate_atomic(X,Y)\n\n        return kernel\n\n    def _generate_molecular(self, X, Y=None):\n\n        if self.alchemy:\n            alchemy = 'periodic-table'\n        else:\n            alchemy = 'off'\n\n        if Y is None or X is Y:\n            return get_global_symmetric_kernels(X, two_body_scaling=self.two_body_scaling,\n                    three_body_scaling=self.three_body_scaling, two_body_width=self.two_body_width,\n                    three_body_width=self.three_body_width, two_body_power=self.two_body_power,\n                    three_body_power=self.three_body_power, cut_start=self.damping_start,\n                    cut_distance=self.cutoff, fourier_order=self.fourier_order, alchemy=alchemy,\n                    alchemy_period_width=self.alchemy_period_width, alchemy_group_width=self.alchemy_group_width,\n                    kernel_args={'sigma': [self.sigma]})[0]\n        else:\n            return get_global_kernels(X, Y, two_body_scaling=self.two_body_scaling,\n                    three_body_scaling=self.three_body_scaling, two_body_width=self.two_body_width,\n                    three_body_width=self.three_body_width, two_body_power=self.two_body_power,\n                    three_body_power=self.three_body_power, cut_start=self.damping_start,\n                    cut_distance=self.cutoff, fourier_order=self.fourier_order, alchemy=alchemy,\n                    alchemy_period_width=self.alchemy_period_width, alchemy_group_width=self.alchemy_group_width,\n                    kernel_args={'sigma': [self.sigma]})[0]\n\n    def _generate_atomic(self, X, Y=None):\n        if self.alchemy:\n            alchemy = 'periodic-table'\n        else:\n            alchemy = 'off'\n\n\n        if Y is None or X is Y:\n            return get_local_symmetric_kernels(X, two_body_scaling=self.two_body_scaling,\n                    three_body_scaling=self.three_body_scaling, two_body_width=self.two_body_width,\n                    three_body_width=self.three_body_width, two_body_power=self.two_body_power,\n                    three_body_power=self.three_body_power, cut_start=self.damping_start,\n                    cut_distance=self.cutoff, fourier_order=self.fourier_order, alchemy=alchemy,\n                    alchemy_period_width=self.alchemy_period_width, alchemy_group_width=self.alchemy_group_width,\n                    kernel_args={'sigma': [self.sigma]})[0]\n        else:\n            return get_local_kernels(X, Y, two_body_scaling=self.two_body_scaling,\n                    three_body_scaling=self.three_body_scaling, two_body_width=self.two_body_width,\n                    three_body_width=self.three_body_width, two_body_power=self.two_body_power,\n                    three_body_power=self.three_body_power, cut_start=self.damping_start,\n                    cut_distance=self.cutoff, fourier_order=self.fourier_order, alchemy=alchemy,\n                    alchemy_period_width=self.alchemy_period_width, alchemy_group_width=self.alchemy_group_width,\n                    kernel_args={'sigma': [self.sigma]})[0]\n\n    def fit_transform(self, X, y=None):\n\n        # Check that the cutoff is less than the cutoff used to make the representation\n        if self.cutoff > X._representation_cutoff:\n            print(\"Error: Cutoff used in the FCHL kernel (%.2f) must be lower or equal\" % self.cutoff,\n                    \"to the cutoff used in the FCHL representation (%.2f)\" % X._representation_cutoff)\n            raise SystemExit\n\n        return self._fit_transform(X)\n\n\nclass OQMLForceKernel(_BaseKernel):\n\n    def __init__(self, sigma=10.0, local=True):\n        \n        self.sigma = sigma\n        self.alchemy = \"off\"\n        self.representation_type = \"atomic-force\"\n        self.local = True\n\n    def _quick_estimate_sigma(self, X, sigma_init=1, count=1):\n        print(\"Error. Could not automatically determine parameter `sigma` in the kernel %s\"\n                    % self.__class__.__name__)\n        raise SystemExit\n\n    def generate(self, X, Y=None, representation_type=\"atomic\"):\n        \"\"\"\n        Create a kernel from representations `X`. Optionally\n        an asymmetric kernel can be constructed between representations\n        `X` and `Y`.\n\n        :param X: representations\n        :type X: array\n        :param Y: (Optional) representations\n        :type Y: array\n\n        :return: Gaussian kernel matrix of shape (n_samplesX, n_samplesX) if \\\n                 Y=None else (n_samplesX, n_samplesY)\n        :rtype: array\n        \"\"\"\n\n        if self.sigma == 'auto':\n            # Do a quick and dirty initial estimate of sigma\n            self._quick_estimate_sigma(X)\n\n        if not self.local:\n            kernel = self._generate_molecular(X,Y)\n        else:\n            kernel = self._generate_atomic(X,Y)\n\n        return kernel\n\n    def _generate_molecular(self, X, Y=None):\n\n        print(\"OQML doesn't support global kernels\")\n        raise SystemExit\n\n    def _generate_atomic(self, X, Y=None):\n\n\n        X1  = np.array([rep[0] for rep in X])\n        dX1 = np.array([rep[1] for rep in X])\n        Q1  = [rep[2] for rep in X]\n\n        if Y is None or X is Y:\n\n            K_energy = get_atomic_local_kernel(X1, X1, Q1, Q1, self.sigma)\n            K_force  = get_atomic_local_gradient_kernel(X1, X1, dX1, Q1, Q1, self.sigma)\n\n            K_return = np.concatenate((K_energy, K_force))\n\n            return K_return\n\n        else:\n        \n            X2  = np.array([rep[0] for rep in Y])\n            dX2 = np.array([rep[1] for rep in Y])\n            Q2  = [rep[2] for rep in Y]\n            \n            K_energy = get_atomic_local_kernel(X2, X1, Q2, Q1, self.sigma)\n            K_force  = get_atomic_local_gradient_kernel(X2, X1, dX1, Q2, Q1, self.sigma)\n\n            K_return = np.concatenate((K_energy, K_force))\n\n            return K_return\n\n    def fit_transform(self, X, y=None):\n\n        return self._fit_transform(X)\n\n\nclass GPRForceKernel(_BaseKernel):\n\n    def __init__(self, sigma=10.0, local=True):\n        \n        self.sigma = sigma\n        self.alchemy = \"off\"\n        self.representation_type = \"atomic-force\"\n        self.local = True\n\n    def _quick_estimate_sigma(self, X, sigma_init=1, count=1):\n        print(\"Error. Could not automatically determine parameter `sigma` in the kernel %s\"\n                    % self.__class__.__name__)\n        raise SystemExit\n\n    def generate(self, X, Y=None, representation_type=\"atomic\"):\n        \"\"\"\n        Create a kernel from representations `X`. Optionally\n        an asymmetric kernel can be constructed between representations\n        `X` and `Y`.\n\n        :param X: representations\n        :type X: array\n        :param Y: (Optional) representations\n        :type Y: array\n\n        :return: Gaussian kernel matrix of shape (n_samplesX, n_samplesX) if \\\n                 Y=None else (n_samplesX, n_samplesY)\n        :rtype: array\n        \"\"\"\n\n        if self.sigma == 'auto':\n            # Do a quick and dirty initial estimate of sigma\n            self._quick_estimate_sigma(X)\n\n        if not self.local:\n            kernel = self._generate_molecular(X,Y)\n        else:\n            kernel = self._generate_atomic(X,Y)\n\n        return kernel\n\n    def _generate_molecular(self, X, Y=None):\n\n        print(\"OQML doesn't support global kernels\")\n        raise SystemExit\n\n    def _generate_atomic(self, X, Y=None):\n\n\n        X1  = np.array([rep[0] for rep in X])\n        dX1 = np.array([rep[1] for rep in X])\n        Q1  = [rep[2] for rep in X]\n\n        if Y is None or X is Y:\n\n            K_return  = get_symmetric_gp_kernel(X1, dX1, Q1, self.sigma)\n\n            return K_return\n\n        else:\n        \n            X2  = np.array([rep[0] for rep in Y])\n            dX2 = np.array([rep[1] for rep in Y])\n            Q2  = [rep[2] for rep in Y]\n            \n            K_return  = get_gp_kernel(X2, X1, dX2, dX1, Q2, Q1, self.sigma)\n\n            return K_return\n\n    def fit_transform(self, X, y=None):\n\n        return self._fit_transform(X)\n\n\nclass GPREnergyKernel(_BaseKernel):\n\n    def __init__(self, sigma=10.0, local=True):\n        \n        self.sigma = sigma\n        self.alchemy = \"off\"\n        self.representation_type = \"atomic-force\"\n        self.local = True\n\n    def _quick_estimate_sigma(self, X, sigma_init=1, count=1):\n        print(\"Error. Could not automatically determine parameter `sigma` in the kernel %s\"\n                    % self.__class__.__name__)\n        raise SystemExit\n\n    def generate(self, X, Y=None, representation_type=\"atomic\"):\n        \"\"\"\n        Create a kernel from representations `X`. Optionally\n        an asymmetric kernel can be constructed between representations\n        `X` and `Y`.\n\n        :param X: representations\n        :type X: array\n        :param Y: (Optional) representations\n        :type Y: array\n\n        :return: Gaussian kernel matrix of shape (n_samplesX, n_samplesX) if \\\n                 Y=None else (n_samplesX, n_samplesY)\n        :rtype: array\n        \"\"\"\n\n        if self.sigma == 'auto':\n            # Do a quick and dirty initial estimate of sigma\n            self._quick_estimate_sigma(X)\n\n        # print(type(Y))\n\n        if not self.local:\n            kernel = self._generate_molecular(X,Y)\n        else:\n            kernel = self._generate_atomic(X,Y)\n\n        return kernel\n\n    def _generate_molecular(self, X, Y=None):\n\n        print(\"OQML doesn't support global kernels\")\n        raise SystemExit\n\n    def _generate_atomic(self, X, Y=None):\n\n\n        X1  = np.array([rep[0] for rep in X])\n        dX1 = np.array([rep[1] for rep in X])\n        Q1  = [rep[2] for rep in X]\n\n        if Y is None or X is Y:\n\n            K_return  = get_local_symmetric_kernel(X1,  Q1, self.sigma)\n\n            return K_return\n\n        else:\n        \n            X2  = np.array([rep[0] for rep in Y])\n            dX2 = np.array([rep[1] for rep in Y])\n            Q2  = [rep[2] for rep in Y]\n\n            K_return  = get_local_kernel(X2, X1, Q2, Q1, self.sigma)\n\n            return K_return\n\n    def fit_transform(self, X, y=None):\n\n        return self._fit_transform(X)\n"
  },
  {
    "path": "qml/qmlearn/models.py",
    "content": "# MIT License\n#\n# Copyright (c) 2018 Lars A. Bratholm\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\nfrom __future__ import division, absolute_import, print_function\n\nimport numpy as np\nfrom sklearn.base import BaseEstimator\nfrom sklearn.metrics import mean_absolute_error\nfrom sklearn.metrics import mean_squared_error\n\nimport scipy\nimport scipy.stats\n\ntry:\n    import tensorflow as tf\n    from ..aglaia.tf_utils import generate_weights\nexcept ImportError:\n    tf = None\n\nfrom ..utils import is_numeric_array, is_numeric, is_numeric_1d_array, is_positive_integer_1d_array\nfrom ..utils import get_unique, is_positive_integer_or_zero, get_batch_size, is_positive_integer\nfrom ..utils import is_positive, is_positive_or_zero\nfrom ..utils import InputError\nfrom .data import Data\nfrom ..math import cho_solve\nfrom ..math import svd_solve\n\n\nclass _BaseModel(BaseEstimator):\n    \"\"\"\n    Base class for all regression models\n    \"\"\"\n\n    _estimator_type = \"regressor\"\n\n    def fit(self, X):\n        raise NotImplementedError\n\n    def predict(self, X):\n        return NotImplementedError\n\n\n    def score(self, X, y=None):\n        \"\"\"\n        Make predictions on `X` and return a score\n        :param X: Data object\n        :type X: object\n        :param y: Energies\n        :type y: array\n        :return: score\n        :rtype: float\n        \"\"\"\n\n        # Make predictions\n        y_pred = self.predict(X)\n\n        # Get the true values\n        if is_numeric_1d_array(y):\n            pass\n\n        elif isinstance(X, Data):\n            try:\n                y = X.energies[X._indices]\n            except:\n                print(\"No kernel energies found in data object in module %s\" % self.__class__.__name__)\n                raise SystemExit\n\n        else:\n            print(\"Expected variable 'X' to be Data object. Got %s\" % str(X))\n            raise SystemExit\n\n        # Return the score\n        if self.scoring == 'mae':\n            return mean_absolute_error(y, y_pred)\n        elif self.scoring == 'neg_mae':\n            return - mean_absolute_error(y, y_pred)\n        elif self.scoring == 'rmsd':\n            return np.sqrt(mean_squared_error(y, y_pred))\n        elif self.scoring == 'neg_rmsd':\n            return - np.sqrt(mean_squared_error(y, y_pred))\n        elif self.scoring == 'neg_log_mae':\n            return - np.log(mean_absolute_error(y, y_pred))\n\n    def _set_scoring(self, scoring):\n        if not scoring in ['mae', 'neg_mae', 'rmsd', 'neg_rmsd', 'neg_log_mae']:\n            raise InputError(\"Unknown scoring function\")\n\n        self.scoring = scoring\n\nclass KernelRidgeRegression(_BaseModel):\n    \"\"\"\n    Standard Kernel Ridge Regression using a Cholesky solver\n    :param l2_reg: l2 regularization\n    :type l2_reg: float\n    :param scoring: Metric used for scoring ('mae', 'neg_mae', 'rmsd', 'neg_rmsd', 'neg_log_mae')\n    :type scoring: string\n    \"\"\"\n\n    def __init__(self, l2_reg=1e-10, scoring='neg_mae'):\n        self.l2_reg = l2_reg\n        self.scoring = scoring\n\n        self.alpha = None\n\n    def fit(self, X, y=None):\n        \"\"\"\n        Fit the Kernel Ridge Regression model using a cholesky solver\n\n        :param X: Data object or kernel\n        :type X: object or array\n        :param y: Energies\n        :type y: array\n        \"\"\"\n\n        if isinstance(X, Data):\n            try:\n                K, y = X._kernel, X.energies[X._indices]\n            except:\n                print(\"No kernel matrix and/or energies found in data object in module %s\" % self.__class__.__name__)\n                raise SystemExit\n        elif is_numeric_array(X) and X.ndim == 2 and X.shape[0] == X.shape[1] and y is not None:\n            K = X\n        else:\n            print(\"Expected variable 'X' to be kernel matrix or Data object. Got %s\" % str(X))\n            raise SystemExit\n\n\n        K[np.diag_indices_from(K)] += self.l2_reg\n\n        self.alpha = cho_solve(K, y)\n\n    def predict(self, X):\n        \"\"\"\n        Fit the Kernel Ridge Regression model using a cholesky solver\n\n        :param X: Data object\n        :type X: object\n        :param y: Energies\n        :type y: array\n        \"\"\"\n\n        # Check if model has been fit\n        if self.alpha is None:\n            print(\"Error: The %s model has not been trained yet\" % self.__class__.__name__)\n            raise SystemExit\n\n        if isinstance(X, Data):\n            try:\n                K = X._kernel\n            except:\n                print(\"No kernel matrix found in data object in module %s\" % self.__class__.__name__)\n                raise SystemExit\n        elif is_numeric_array(X) and X.ndim == 2 and X.shape[1] == self.alpha.size:\n            K = X\n        elif is_numeric_array(X) and X.ndim == 2 and X.shape[0] == self.alpha.size:\n            K = X.T\n        else:\n            print(\"Expected variable 'X' to be kernel matrix or Data object. Got %s\" % str(X))\n            raise SystemExit\n\n        return np.dot(K, self.alpha)\n\n\nclass NeuralNetwork(_BaseModel):\n    \"\"\"\n    Feed forward neural network that takes molecular or atomic representations for predicting molecular properties.\n\n    :param hl1: number of hidden nodes in the 1st hidden layer\n    :type hl1: int\n    :param hl2: number of hidden nodes in the 2nd hidden layer\n    :type hl2: int\n    :param hl3: number of hidden nodes in the 3rd hidden layer\n    :type hl3: int\n    :param hl4: number of hidden nodes in the 4th hidden layer\n    :type hl4: int\n    :param batch_size: Number of samples to have in each batch during training\n    :type batch_size: int\n    :param learning_rate: Step size in optimisation algorithm\n    :type learning_rate: float\n    :param iterations: Number of iterations to do during training\n    :type iterations: int\n    :param l1_reg: L1 regularisation parameter\n    :type l1_reg: float\n    :param l2_reg: L2 regularisation parameter\n    :type l2_reg: float\n    :param scoring: What function to use for scoring. Available options are \"neg_mae\", \"mae\", \"rmsd\", \"neg_rmsd\",\n        \"neg_log_mae\"\n    :type scoring: string\n    :param size: Maximum number of atoms in a molecule to support. 'auto' will determine this automatically.\n        Is ignored when using molecular representations.\n    :type size: int\n    \"\"\"\n\n    def __init__(self, hl1=20, hl2=10, hl3=5, hl4=0, batch_size=200, learning_rate=0.001, iterations=500, l1_reg=0.0,\n                 l2_reg=0.0, scoring=\"neg_mae\", size='auto'):\n\n        # Check if tensorflow is available\n        self.tf_check()\n\n        self._set_hl(hl1, hl2, hl3, hl4)\n        self._set_batch_size(batch_size)\n        self._set_learning_rate(learning_rate)\n        self._set_iterations(iterations)\n        self._set_reg(l1_reg, l2_reg)\n        self._set_scoring(scoring)\n        self._set_size(size)\n\n        # Will be overwritten at fit time\n        self.elements = None\n        self._representation_type = None\n        self._constant_features = None\n\n    def _set_hl(self, hl1, hl2, hl3, hl4):\n\n        for hl in hl1, hl2, hl3, hl4:\n            if not is_positive_integer_or_zero(hl1):\n                print(\"Error: Expected the number of hidden nodes in a layer to be positive. Got %s\" % str(hl))\n                raise SystemExit\n\n        self.hl1 = hl1\n        self.hl2 = hl2\n        self.hl3 = hl3\n        self.hl4 = hl4\n\n    def _set_batch_size(self, bs):\n        if not is_positive_integer(bs) or int(bs) == 1:\n            print(\"'batch_size' should be larger than 1.\")\n            raise SystemExit\n\n        self.batch_size = bs\n\n    def _set_size(self, size):\n        if not is_positive_integer(size) and size != 'auto':\n            print(\"Variable 'size' should be a positive integer. Got %s\" % str(size))\n            raise SystemExit\n\n        self.size = size\n\n    def _set_learning_rate(self, lr):\n        if not is_positive(lr):\n            print(\"Expected positive float value for variable 'learning_rate'. Got %s\" % str(lr))\n            raise SystemExit\n\n        self.learning_rate = lr\n\n    def _set_iterations(self, it):\n        if not is_positive_integer(it):\n            print(\"Expected positive integer value for variable 'iterations'. Got %s\" % str(it))\n            raise SystemExit\n\n        self.iterations = it\n\n    def _set_reg(self, l1_reg, l2_reg):\n        if not is_positive_or_zero(l1_reg) or not is_positive_or_zero(l2_reg):\n            raise InputError(\"Expected positive float value for regularisation variables 'l1_reg' and 'l2_reg. Got %s and %s\" % (str(l1_reg), str(l2_reg)))\n\n        self.l1_reg = l1_reg\n        self.l2_reg = l2_reg\n\n    def fit(self, X, y=None, nuclear_charges=None):\n        \"\"\"\n        Fit the neural network. A molecular/atomic network will be fit if\n        molecular/atomic representations are given.\n\n        :param X: Data object or representations\n        :type X: Data object or array\n        :param y: Energies. Only used if X is representations.\n        :type y: numpy array of shape (n_samples,)\n        :param nuclear_charges: Nuclear charges. Only used if X is representations.\n        :type nuclear_charges: array\n        \"\"\"\n\n        # Obtaining the representations and the energies from the data object\n        if isinstance(X, Data):\n            if y is not None or nuclear_charges is not None:\n                print(\"Parameter 'y' and 'nuclear_charges' are expected to be 'None'\",\n                      \"when 'X' is a Data object\")\n                raise SystemExit\n\n            representations = X._representations\n            nuclear_charges = X.nuclear_charges[X._indices]\n            # 2D for tensorflow\n            energies = np.reshape(X.energies[X._indices], (-1,1))\n            self._representation_type = X._representation_type\n        else:\n            # y must be an array\n            if not is_numeric_1d_array(y):\n                print(\"Expected parameter 'y' to be a numeric 1d-array. Got %s\" % type(y))\n                raise SystemExit\n\n            # 2D for tensorflow\n            energies = np.reshape(y, (-1,1))\n            representations = np.asarray(X)\n\n            # Check if the representations are molecular or atomic\n            if len(representations) > 0 and len(representations[0]) > 0:\n                item = representations[0][0]\n                if is_numeric(item):\n                    self._representation_type = 'molecular'\n                elif is_numeric_1d_array(item):\n                    self._representation_type = 'atomic'\n                else:\n                    print(\"Could not recognise format of representations (parameter 'X')\")\n                    raise SystemExit\n            else:\n                print(\"Could not recognise format of representations (parameter 'X')\")\n                raise SystemExit\n\n            # Check that nuclear charges are also provided if the representation is atomic\n            if self._representation_type == 'atomic' and nuclear_charges is None:\n                print(\"Expected parameter 'nuclear_charges' to be a numeric array.\")\n                raise SystemExit\n\n        if self._representation_type == 'atomic':\n            representations, nuclear_charges = self._padding(representations, nuclear_charges)\n\n        # Get all unique elements\n        self.elements = get_unique(nuclear_charges)\n\n        # Remove constant features\n        representations = self._remove_constant_features(representations)\n\n        # Generate the model\n        self._generate_model(representations.shape)\n        # Train the model\n        self._train(representations, energies, nuclear_charges)\n\n    def _remove_constant_features(self, representations):\n        \"\"\"\n        Removes constant features of the representations, and stores\n        which features should be removed at predict time.\n        \"\"\"\n\n        if self._representation_type == 'atomic':\n            # Due to how the atomic neural network is constructed,\n            # this cannot be done elementwise\n            rep = representations.reshape(-1, representations.shape[-1])\n            if self._constant_features is None:\n                self._constant_features = np.all(rep == rep[0], axis=0)\n\n            rep = rep[:,~self._constant_features]\n            rep = rep.reshape(representations.shape[0:2] + (-1,))\n\n            return rep\n\n        else:\n            if self._constant_features is None:\n                self._constant_features = np.all(representations == representations[0], axis=0)\n\n            return representations[:,~self._constant_features]\n\n    def predict(self, X, nuclear_charges=None):\n        \"\"\"\n        Predict the molecular properties from a trained model.\n\n        :param X: Data object\n        :type X: object from class Data\n        :param nuclear_charges: Nuclear charges. Only used if X is representations.\n        :type nuclear_charges: array\n        :return: predicted properties\n        :rtype: numpy array of shape (n_samples,)\n        \"\"\"\n\n        if self._representation_type is None:\n            print(\"The model have not been fitted\")\n            raise SystemExit\n\n        if isinstance(X, Data):\n            if self._representation_type == 'molecular' and nuclear_charges is not None:\n                print(\"Parameter 'nuclear_charges' is expected to be 'None'\",\n                      \"when 'X' is a Data object\")\n                raise SystemExit\n\n            representations, nuclear_charges = X._representations, X.nuclear_charges[X._indices]\n        else:\n            representations = X\n\n            if self._representation_type == 'atomic' and nuclear_charges is None:\n                print(\"Parameter 'nuclear_charges' is expected to be numeric array\")\n                raise SystemExit\n\n        if self._representation_type == \"atomic\":\n            representations, nuclear_charges = self._padding(representations, nuclear_charges)\n\n        # Remove constant features\n        representations = self._remove_constant_features(representations)\n\n        y_pred = self._predict(representations, nuclear_charges)\n\n        return y_pred\n\n    # TODO support for different activation functions\n    def _generate_model(self, shape):\n        \"\"\"\n        Generate the Tensorflow graph for the molecular feed forward neural net.\n\n        :param shape: Shape of representations\n        :type shape: tuple\n        \"\"\"\n\n        n_features = shape[-1]\n\n        self.graph = tf.Graph()\n\n        hidden_layers = []\n        for item in [self.hl1, self.hl2, self.hl3, self.hl4]:\n            if item != 0:\n                hidden_layers.append(int(item))\n            else:\n                break\n\n        # Initial set up of the NN\n        with self.graph.as_default():\n            with tf.name_scope(\"Data\"):\n                ph_y = tf.placeholder(tf.float32, [None, 1], name=\"True_energies\")\n                if self._representation_type == 'atomic':\n                    n_atoms = shape[1]\n                    ph_zs = tf.placeholder(dtype=tf.int32, shape=[None, n_atoms], name=\"Atomic-numbers\")\n                    ph_x = tf.placeholder(tf.float32, [None, n_atoms, n_features], name=\"Representation\")\n                else:\n                    ph_x = tf.placeholder(tf.float32, [None, n_features], name=\"Representation\")\n                # Has to be int64 for tf.data.Dataset\n                batch_size_tf = tf.placeholder(dtype=tf.int64, name=\"Batch_size\")\n                buffer_tf = tf.placeholder(dtype=tf.int64, name=\"Buffer\")\n\n                if self._representation_type == 'atomic':\n                    dataset = tf.data.Dataset.from_tensor_slices((ph_x, ph_zs, ph_y))\n                else:\n                    dataset = tf.data.Dataset.from_tensor_slices((ph_x, ph_y))\n\n                dataset = dataset.shuffle(buffer_size=buffer_tf)\n                dataset = dataset.batch(batch_size_tf)\n\n                iterator = tf.data.Iterator.from_structure(dataset.output_types, dataset.output_shapes)\n\n                if self._representation_type == 'atomic':\n                    tf_x, tf_zs, tf_y = iterator.get_next()\n                else:\n                    tf_x, tf_y = iterator.get_next()\n\n            with tf.name_scope(\"Weights\"):\n                if self._representation_type == 'atomic':\n                    weights = {}\n                    biases = {}\n\n                    for i, element in enumerate(self.elements):\n                        w, b = generate_weights(n_in=n_features, n_out=1, hl=hidden_layers)\n                        weights[element] = w\n                        biases[element] = b\n                else:\n                    weights, biases = generate_weights(n_in=n_features, n_out=1, hl=hidden_layers)\n\n            with tf.name_scope(\"Model\"):\n                if self._representation_type == 'atomic':\n                    all_atomic_energies = tf.zeros_like(tf_zs, dtype=tf.float32)\n\n                    for el in self.elements:\n                        # Obtaining the indices where the current element occurs\n                        current_element = tf.expand_dims(tf.constant(el, dtype=tf.int32), axis=0)\n                        where_element = tf.cast(tf.where(tf.equal(tf_zs, current_element)), dtype=tf.int32)\n\n                        # Extract the descriptor corresponding to the right element\n                        current_element_in_x = tf.gather_nd(tf_x, where_element)\n\n                        # Calculate the atomic energy of all the atoms of type equal to the current element\n                        atomic_ene = self._atomic_nn(current_element_in_x, hidden_layers, weights[el],\n                                                        biases[el])\n\n                        # Put the atomic energies in a zero array with shape equal to zs and then add it to all the atomic energies\n                        updates = tf.scatter_nd(where_element, atomic_ene, tf.shape(tf_zs))\n                        all_atomic_energies = tf.add(all_atomic_energies, updates)\n\n                    # Summing the energies of all the atoms\n                    y_pred = tf.reduce_sum(all_atomic_energies, axis=-1, name=\"Predicted_energies\", keepdims=True)\n\n                else:\n                    if len(hidden_layers) > 0:\n                        z = tf.add(tf.matmul(tf_x, tf.transpose(weights[0])), biases[0])\n                        h = tf.sigmoid(z)\n\n                        # Calculate the activation of the remaining hidden layers\n                        for i in range(1, len(weights) - 1):\n                            z = tf.add(tf.matmul(h, tf.transpose(weights[i])), biases[i])\n                            h = tf.sigmoid(z)\n\n                    # Calculating the output of the last layer\n                    y_pred = tf.add(tf.matmul(h, tf.transpose(weights[-1])), biases[-1], name=\"Predicted_energies\")\n\n            with tf.name_scope(\"Cost_func\"):\n                cost = self._cost(y_pred, tf_y, weights)\n\n            with tf.name_scope(\"Optimiser\"):\n                optimisation_op = tf.train.AdamOptimizer(learning_rate=self.learning_rate).minimize(cost)\n\n            iter_init_op = iterator.make_initializer(dataset, name=\"dataset_init\")\n\n    def _atomic_nn(self, x, hidden_layer_sizes, weights, biases):\n        \"\"\"\n        Constructs the atomic part of the network. It calculates the atomic property for all atoms and then sums them\n        together to obtain the molecular property.\n\n        :param x: Atomic representation\n        :type x: tf tensor of shape (n_samples, n_atoms, n_features)\n        :param weights: Weights used in the network for a particular element.\n        :type weights: list of tf.Variables of length hidden_layer_sizes.size + 1\n        :param biases: Biases used in the network for a particular element.\n        :type biases: list of tf.Variables of length hidden_layer_sizes.size + 1\n        :return: Output\n        :rtype: tf.Variable of size (n_samples, n_atoms)\n        \"\"\"\n\n        # Calculate the activation of the first hidden layer\n        z = tf.add(tf.tensordot(x, tf.transpose(weights[0]), axes=1), biases[0])\n        h = tf.sigmoid(z)\n\n        # Calculate the activation of the remaining hidden layers\n        for i in range(len(hidden_layer_sizes) - 1):\n            z = tf.add(tf.tensordot(h, tf.transpose(weights[i + 1]), axes=1), biases[i + 1])\n            h = tf.sigmoid(z)\n\n        # Calculating the output of the last layer\n        z = tf.add(tf.tensordot(h, tf.transpose(weights[-1]), axes=1), biases[-1])\n\n        z_squeezed = tf.squeeze(z, axis=[-1])\n\n        return z_squeezed\n\n    def _train(self, representations, energies, nuclear_charges):\n        \"\"\"\n        Train the neural network.\n\n        :param representations: the representations of the molecules (either atomic or molecular)\n        :type representations: numpy array of shape (n_samples, max_n_atoms, n_features) or (n_samples, n_features)\n        :param energies: the true molecular properties to be learnt\n        :type energies: numpy array of shape (n_samples, )\n        :param nuclear_charges: the nuclear charges of all the atoms in the molecules\n        :type nuclear_charges: numpy array of shape (n_samples, max_n_atoms)\n        :param representation_type: flag setting whether the representation is \"atomic\" or \"molecular\".\n        :type representation_type: string\n        \"\"\"\n\n        batch_size = get_batch_size(self.batch_size, representations.shape[0])\n\n        with self.graph.as_default():\n            tf_x = self.graph.get_tensor_by_name(\"Data/Representation:0\")\n            tf_y = self.graph.get_tensor_by_name(\"Data/True_energies:0\")\n            if self._representation_type == \"atomic\":\n                tf_zs = self.graph.get_tensor_by_name(\"Data/Atomic-numbers:0\")\n            batch_size_tf = self.graph.get_tensor_by_name(\"Data/Batch_size:0\")\n            buffer_tf = self.graph.get_tensor_by_name(\"Data/Buffer:0\")\n\n            optimisation_op = self.graph.get_operation_by_name(\"Optimiser/Adam\")\n            iter_init_op = self.graph.get_operation_by_name(\"dataset_init\")\n\n            self.session = tf.Session(graph=self.graph)\n\n            self.session.run(tf.global_variables_initializer())\n\n            for i in range(self.iterations):\n\n                # Alternate buffer size to improve global shuffling (Not sure that this is needed)\n                if i % 2 == 0:\n                    buff = int(3.5 * batch_size)\n                else:\n                    buff = int(4.5 * batch_size)\n\n                if self._representation_type == \"atomic\":\n                    self.session.run(iter_init_op, feed_dict={tf_x: representations, tf_y: energies, tf_zs: nuclear_charges, buffer_tf: buff,\n                                                              batch_size_tf: batch_size})\n                else:\n                    self.session.run(iter_init_op, feed_dict={tf_x: representations, tf_y: energies, buffer_tf: buff,\n                                      batch_size_tf:batch_size})\n\n                # Iterate to the end of the given data\n                while True:\n                    try:\n                        self.session.run(optimisation_op)\n                    except tf.errors.OutOfRangeError:\n                        break\n\n    def _cost(self, y_pred, y, weights):\n        \"\"\"\n        Constructs the cost function\n\n        :param y_pred: Predicted molecular properties\n        :type y_pred: tf.Variable of size (n_samples, 1)\n        :param y: True molecular properties\n        :type y: tf.placeholder of shape (n_samples, 1)\n        :param weights: Weights used in the network.\n        :type weights: list of tf.Variables of length hidden_layer_sizes.size + 1\n        :return: Cost\n        :rtype: tf.Variable of size (1,)\n        \"\"\"\n\n        err = tf.square(tf.subtract(y, y_pred))\n        loss = tf.reduce_mean(err, name=\"loss\")\n\n        if self._representation_type == 'atomic':\n            cost = loss\n            if self.l2_reg > 0:\n                l2_loss = 0\n                for element in weights:\n                    l2_loss += self._l2_loss(weights[element])\n                cost += l2_loss\n            if self.l1_reg > 0:\n                l1_loss = 0\n                for element in weights:\n                    l1_loss += self._l1_loss(weights[element])\n                cost += l1_loss\n        else:\n            cost = loss\n            if self.l2_reg > 0:\n                l2_loss = self._l2_loss(weights)\n                cost += l2_loss\n            if self.l1_reg > 0:\n                l1_loss = self._l1_loss(weights)\n                cost += l1_loss\n\n        return cost\n\n    def _l2_loss(self, weights):\n        \"\"\"\n        Creates the expression for L2-regularisation on the weights\n\n        :param weights: tensorflow tensors representing the weights\n        :type weights: list of tf tensors\n        :return: tensorflow scalar representing the regularisation contribution to the cost function\n        :rtype: tf.float32\n        \"\"\"\n\n        reg_term = tf.zeros([], name=\"l2_loss\")\n\n        for i in range(len(weights)):\n            reg_term += tf.reduce_sum(tf.square(weights[i]))\n\n        return self.l2_reg * reg_term\n\n    def _l1_loss(self, weights):\n        \"\"\"\n        Creates the expression for L1-regularisation on the weights\n\n        :param weights: tensorflow tensors representing the weights\n        :type weights: list of tf tensors\n        :return: tensorflow scalar representing the regularisation contribution to the cost function\n        :rtype: tf.float32\n        \"\"\"\n\n        reg_term = tf.zeros([], name=\"l1_loss\")\n\n        for i in range(len(weights)):\n            reg_term += tf.reduce_sum(tf.abs(weights[i]))\n\n        return self.l1_reg * reg_term\n\n    def _predict(self, representations, nuclear_charges=None):\n        \"\"\"\n        Predicts the molecular properties from the representations.\n\n        :param representations: representations of the molecules, can be atomic or molecular\n        :type representations: numpy array of shape (n_samples, n_max_atoms, n_features) or (n_samples, n_features)\n        :param nuclear_charges: nuclear charges of the molecules. Only required for atomic representations.\n        :type nuclear_charges: numpy array of shape (n_samples, n_max_atoms)\n        :return: molecular properties predictions\n        :rtype: numpy array of shape (n_samples,)\n        \"\"\"\n\n        batch_size = get_batch_size(self.batch_size, representations.shape[0])\n\n        with self.graph.as_default():\n            tf_x = self.graph.get_tensor_by_name(\"Data/Representation:0\")\n            tf_y = self.graph.get_tensor_by_name(\"Data/True_energies:0\")\n            if self._representation_type == \"atomic\":\n                tf_zs = self.graph.get_tensor_by_name(\"Data/Atomic-numbers:0\")\n            batch_size_tf = self.graph.get_tensor_by_name(\"Data/Batch_size:0\")\n            buffer_tf = self.graph.get_tensor_by_name(\"Data/Buffer:0\")\n            iter_init_op = self.graph.get_operation_by_name(\"dataset_init\")\n\n            y_pred = self.graph.get_tensor_by_name(\"Model/Predicted_energies:0\")\n\n            if self._representation_type == \"atomic\":\n                self.session.run(iter_init_op, feed_dict={tf_x: representations, tf_y: np.empty((representations.shape[0], 1)),\n                                                          tf_zs: nuclear_charges, buffer_tf: 1, batch_size_tf: batch_size})\n            else:\n                self.session.run(iter_init_op,\n                                 feed_dict={tf_x: representations, tf_y: np.empty((representations.shape[0], 1)),\n                                            batch_size_tf: batch_size, buffer_tf:1})\n\n        tot_y_pred = []\n\n        # Predict until reaching the end of the iterator\n        while True:\n            try:\n                ene_predictions = self.session.run(y_pred)\n                tot_y_pred.append(ene_predictions)\n            except tf.errors.OutOfRangeError:\n                break\n\n        return np.concatenate(tot_y_pred, axis=0).ravel()\n\n    def _padding(self, representation, nuclear_charges):\n        \"\"\"\n        This function  takes atomic representations for molecules of different sizes and pads them with 0 so that they\n        all have the same size.\n\n        :param representation: list of numby arrays of shape (n_atoms, n_features)\n        :param nuclear_charges: list of numpy arrays of shape (n_atoms,)\n        :return: numpy array of shape (n_samples, max_n_atoms, n_features) and (n_samples, max_n_atoms)\n        \"\"\"\n\n        max_n_atoms = 0\n\n        for i in range(len(representation)):\n            n_atoms = representation[i].shape[0]\n            if n_atoms > max_n_atoms:\n                max_n_atoms = n_atoms\n\n        if self.size == 'auto':\n            self.size = max_n_atoms\n\n        elif max_n_atoms > self.size:\n            print(\"Trying to predict on larger molecules than given by the 'size' parameter at initialization\")\n            raise SystemExit\n\n        padded_rep = np.zeros((len(representation), self.size, representation[0].shape[1]))\n        padded_zs = np.zeros((len(representation), self.size))\n\n        for i in range(len(representation)):\n            n_atoms = representation[i].shape[0]\n            padded_rep[i, :n_atoms] = representation[i]\n            padded_zs[i, :n_atoms] = nuclear_charges[i]\n\n        return padded_rep, padded_zs\n\n    def tf_check(self):\n        if tf is None:\n            print(\"Tensorflow not found but is needed for %s\" % self.__class__.__name__)\n            raise SystemExit\n\nclass OQMLRegression(_BaseModel):\n    \"\"\"\n    Standard Kernel Ridge Regression using a Cholesky solver\n    :param l2_reg: l2 regularization\n    :type l2_reg: float\n    :param scoring: Metric used for scoring ('mae', 'neg_mae', 'rmsd', 'neg_rmsd', 'neg_log_mae')\n    :type scoring: string\n    \"\"\"\n\n    def __init__(self, l2_reg=1e-10, scoring='neg_mae'):\n        self.l2_reg = l2_reg\n        self.scoring = scoring\n\n        self.alpha = None\n\n    def fit(self, X, y=None):\n        \"\"\"\n        Fit the Kernel Ridge Regression model using a cholesky solver\n\n        :param X: Data object or kernel\n        :type X: object or array\n        :param y: Energies\n        :type y: array\n        \"\"\"\n\n        if isinstance(X, Data):\n            try:\n\n                K, E, F = X._kernel, X.energies[X._indices], np.concatenate(X.forces[X._indices])\n                y = np.concatenate((E, F.flatten()))\n\n            except:\n                print(\"33No kernel matrix and/or energies found in data object in module %s\" % self.__class__.__name__)\n                raise SystemExit\n        elif is_numeric_array(X) and X.ndim == 2 and X.shape[0] == X.shape[1] and y is not None:\n            K = X\n        else:\n            print(\"Expected variable 'X' to be kernel matrix or Data object. Got %s\" % str(X))\n            raise SystemExit\n\n        self.alpha = svd_solve(K, y, rcond=self.l2_reg)\n    \n    def score(self, X, y=None):\n        \"\"\"\n        Make predictions on `X` and return a score\n\n        :param X: Data object\n        :type X: object\n        :param y: Energies\n        :type y: array\n        :return: score\n        :rtype: float\n        \"\"\"\n\n        # Make predictions\n        y_pred = self.predict(X)\n\n        # Get the true values\n        if is_numeric_1d_array(y):\n            pass\n\n        elif isinstance(X, Data):\n            try:\n                e = X.energies[X._indices]\n                f = np.concatenate(X.forces[X._indices])\n                y = np.concatenate((e, f.flatten()))\n\n            except:\n                print(\"No kernel energies found in data object in module %s\" % self.__class__.__name__)\n                raise SystemExit\n\n        else:\n            print(\"Expected variable 'X' to be Data object. Got %s\" % str(X))\n            raise SystemExit\n\n        nE = len(X.energies[X._indices])\n\n        E = y[:nE]\n        F = y[nE:]\n\n        eYt = y_pred[:nE]\n        fYt = y_pred[nE:]\n\n        natoms = X.natoms[X._indices]\n\n        total_score = 0.0\n\n        for i, idx in enumerate(X._indices):\n\n            dE = 0.01 * np.square(E[i] - eYt[i])\n\n            n_start = np.sum(natoms[:i])*3 + len(E)\n            n_end = n_start + 3 * natoms[i]\n            \n            dF = np.sum(np.square(y[n_start:n_end] - y_pred[n_start:n_end])) / natoms[i]\n\n            # print(\"%5i  %5i  %8.2f  %8.2f  %8.2f  %8.2f  %6i  %6i\" % (i, natoms[i], E[i], eYt[i], dE, dF, n_start, n_end))\n\n            total_score += dE + dF\n\n        total_score *= -1\n\n        slope, intercept, r_value, p_value, std_err = scipy.stats.linregress(E, eYt)\n        print(\"QMLEARN ENERGY   MAE = %10.4f  slope = %10.4f  intercept = %10.4f  r^2 = %9.6f\" % \\\n            (np.mean(np.abs(E - eYt)), slope, intercept, r_value ))\n\n        slope, intercept, r_value, p_value, std_err = scipy.stats.linregress(F.flatten(), fYt.flatten())\n        print(\"QMLEARN FORCE    MAE = %10.4f  slope = %10.4f  intercept = %10.4f  r^2 = %9.6f\" % \\\n             (np.mean(np.abs(F.flatten() - fYt.flatten())), slope, intercept, r_value ))\n\n        print(\"QMLEARN SCORE    %10.2f\" % total_score)\n        return total_score\n\n        # # Return the score\n        # if self.scoring == 'mae':\n        #     return mean_absolute_error(y, y_pred)\n        # elif self.scoring == 'neg_mae':\n        #     return - mean_absolute_error(y, y_pred)\n        # elif self.scoring == 'rmsd':\n        #     return np.sqrt(mean_squared_error(y, y_pred))\n        # elif self.scoring == 'neg_rmsd':\n        #     return - np.sqrt(mean_squared_error(y, y_pred))\n        # elif self.scoring == 'neg_log_mae':\n        #     return - np.log(mean_absolute_error(y, y_pred))\n\n    def predict(self, X):\n        \"\"\"\n        Fit the Kernel Ridge Regression model using a cholesky solver\n\n        :param X: Data object\n        :type X: object\n        :param y: Energies\n        :type y: array\n        \"\"\"\n\n        # Check if model has been fit\n        if self.alpha is None:\n            print(\"Error: The %s model has not been trained yet\" % self.__class__.__name__)\n            raise SystemExit\n\n        if isinstance(X, Data):\n            try:\n                K = X._kernel\n            except:\n                print(\"44No kernel matrix found in data object in module %s\" % self.__class__.__name__)\n                raise SystemExit\n        elif is_numeric_array(X) and X.ndim == 2 and X.shape[1] == self.alpha.size:\n            K = X\n        elif is_numeric_array(X) and X.ndim == 2 and X.shape[0] == self.alpha.size:\n            K = X.T\n        else:\n            print(\"Expected variable 'X' to be kernel matrix or Data object. Got %s\" % str(X))\n            raise SystemExit\n\n        return np.dot(K, self.alpha)\n\n\nclass GPRRegression(_BaseModel):\n    \"\"\"\n    Standard Kernel Ridge Regression using a Cholesky solver\n    :param l2_reg: l2 regularization\n    :type l2_reg: float\n    :param scoring: Metric used for scoring ('mae', 'neg_mae', 'rmsd', 'neg_rmsd', 'neg_log_mae')\n    :type scoring: string\n    \"\"\"\n\n    def __init__(self, l2_reg=1e-10, scoring='neg_mae'):\n        self.l2_reg = l2_reg\n        self.scoring = scoring\n\n        self.alpha = None\n\n    def fit(self, X, y=None):\n        \"\"\"\n        Fit the Kernel Ridge Regression model using a cholesky solver\n\n        :param X: Data object or kernel\n        :type X: object or array\n        :param y: Energies\n        :type y: array\n        \"\"\"\n\n        if isinstance(X, Data):\n            try:\n\n                # print(X._kernel)\n                # print(X.energies[X._indices])\n                # print(X.forces[X._indices])\n                # print(X._kernel)\n                K, E, F = X._kernel, X.energies[X._indices], np.concatenate(X.forces[X._indices])\n\n                # print(F.flatten())\n\n\n                y = np.concatenate((E, F.flatten()))\n\n                # print(y.shape)\n                # print(K.shape)\n\n            except:\n                print(\"33No kernel matrix and/or energies found in data object in module %s\" % self.__class__.__name__)\n                raise SystemExit\n        elif is_numeric_array(X) and X.ndim == 2 and X.shape[0] == X.shape[1] and y is not None:\n            K = X\n        else:\n            print(\"Expected variable 'X' to be kernel matrix or Data object. Got %s\" % str(X))\n            raise SystemExit\n\n        K[np.diag_indices_from(K)] += self.l2_reg\n\n        self.alpha = cho_solve(K, y)\n\n    def score(self, X, y=None):\n        \"\"\"\n        Make predictions on `X` and return a score\n\n        :param X: Data object\n        :type X: object\n        :param y: Energies\n        :type y: array\n        :return: score\n        :rtype: float\n        \"\"\"\n\n        # Make predictions\n        y_pred = self.predict(X)\n\n        # Get the true values\n        if is_numeric_1d_array(y):\n            pass\n\n        elif isinstance(X, Data):\n            try:\n                e = X.energies[X._indices]\n                f = np.concatenate(X.forces[X._indices])\n                \n                y = np.concatenate((e, f.flatten()))\n            except:\n                print(\"No kernel energies found in data object in module %s\" % self.__class__.__name__)\n                raise SystemExit\n\n        else:\n            print(\"Expected variable 'X' to be Data object. Got %s\" % str(X))\n            raise SystemExit\n\n        nE = len(X.energies[X._indices])\n\n        E = y[:nE]\n        F = y[nE:]\n\n        eYt = y_pred[:nE]\n        fYt = y_pred[nE:]\n\n        natoms = X.natoms[X._indices]\n\n        # print(y.shape)\n\n        total_score = 0.0\n\n        for i, idx in enumerate(X._indices):\n\n            dE = 0.01 * np.square(E[i] - eYt[i])\n\n            n_start = np.sum(natoms[:i])*3 + len(E)\n            n_end = n_start + 3 * natoms[i]\n \n            dF = np.sum(np.square(y[n_start:n_end] - y_pred[n_start:n_end])) / natoms[i]\n\n            total_score += dE + dF\n\n        total_score *= -1\n\n        return total_score\n\n\n    def predict(self, X):\n        \"\"\"\n        Fit the Kernel Ridge Regression model using a cholesky solver\n\n        :param X: Data object\n        :type X: object\n        :param y: Energies\n        :type y: array\n        \"\"\"\n\n        # Check if model has been fit\n        if self.alpha is None:\n            print(\"Error: The %s model has not been trained yet\" % self.__class__.__name__)\n            raise SystemExit\n\n        if isinstance(X, Data):\n            try:\n                K = X._kernel\n            except:\n                print(\"44No kernel matrix found in data object in module %s\" % self.__class__.__name__)\n                raise SystemExit\n        elif is_numeric_array(X) and X.ndim == 2 and X.shape[1] == self.alpha.size:\n            K = X\n        elif is_numeric_array(X) and X.ndim == 2 and X.shape[0] == self.alpha.size:\n            K = X.T\n        else:\n            print(\"Expected variable 'X' to be kernel matrix or Data object. Got %s\" % str(X))\n            raise SystemExit\n\n        return np.dot(K, self.alpha)\n"
  },
  {
    "path": "qml/qmlearn/preprocessing.py",
    "content": "# MIT License\n#\n# Copyright (c) 2018 Lars Andersen Bratholm\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\nfrom __future__ import print_function\n\nimport copy\n\nimport numpy as np\nfrom sklearn.base import BaseEstimator\nfrom sklearn.linear_model import Lasso\n\nfrom .data import Data\nfrom ..utils import is_numeric_array, get_unique, is_positive_integer_or_zero_array\n\nclass AtomScaler(BaseEstimator):\n    \"\"\"\n    Subtracts any constant offset or linear dependency on the number of atoms of each element from the property\n    \"\"\"\n\n    def __init__(self, data=None, elements='auto'):\n        \"\"\"\n        :param data: Data object (optional)\n        :type data: Data object\n        :param elements: Elements to support. If `elements='auto'` try to determine this automatically.\n        :type elements: array\n        :param normalize: Normalize the transformed data such that the standard deviation is 1\n        :type normalize: bool\n        \"\"\"\n        # Shallow copy should be fine\n        self._set_data(data)\n        self.elements = elements\n\n        # Initialize model\n        self.model = Lasso(alpha=1e-9)\n\n    def _preprocess_input(self, X):\n        \"\"\"\n        Convenience function that processes X in a way such that\n        X can both be a data object, or an array of indices. And y\n        can be either values to transform or None.\n\n        :param X: Data object, floating values or integer array of indices\n        :type X: Data object or array\n        :param y: Values or None\n        :type y: array or None\n        :return: Nuclear charges and values to transform\n        :rtype: tuple\n        \"\"\"\n\n        if isinstance(X, Data):\n\n            self._check_data(X)\n\n            data = copy.copy(X)\n\n            # Part of the sklearn CV hack.\n            if not hasattr(data, '_indices'):\n                data._indices = np.arange(len(data))\n\n            if hasattr(data, '_has_transformed_labels'):\n                print(\"Error: Target data has already been transformed by %s\" % self.__class__.__name__)\n                raise SystemExit\n\n            transformed_labels = np.zeros(len(data), dtype=bool)\n            transformed_labels[data._indices] = True\n            data._has_transformed_labels = transformed_labels\n\n        elif self.data is not None and is_positive_integer_or_zero_array(X) \\\n                and max(X) <= self.data.natoms.size:\n            # A copy here might avoid some unintended behaviour\n            # if multiple models is used sequentially.\n            data = copy.copy(self.data)\n            data._indices = np.asarray(X, dtype=int).ravel()\n\n\n            if hasattr(data, '_has_transformed_labels'):\n                if any(data._has_transformed_labels[data._indices] == True):\n                    print(\"Error: Target data has already been transformed by %s\" % self.__class__.__name__)\n                    raise SystemExit\n                data._has_transformed_labels[data._indices] = True\n            else:\n                transformed_labels = np.zeros(len(data.energies), dtype=bool)\n                transformed_labels[data._indices] = True\n                data._has_transformed_labels = transformed_labels\n\n        else:\n            print(\"Expected X to be array of indices or Data object. Got %s\" % str(X))\n            raise SystemExit\n\n        return data\n\n    def _check_data(self, X):\n        if X.natoms is None:\n            print(\"Error: Empty Data object passed to the %s transformer\" % self.__class__.__name__)\n            raise SystemExit\n\n        if X.energies is None:\n            print(\"Error: Expected Data object to have non-empty attribute 'energies'\" % self.__class__.__name__)\n            raise SystemExit\n\n    def _set_data(self, data):\n        if data:\n            self._check_data(data)\n        self.data = data\n\n    def _parse_input(self, X, y):\n        if not isinstance(X, Data) and y is not None:\n            data = None\n            nuclear_charges = X\n        else:\n            data = self._preprocess_input(X)\n            nuclear_charges = data.nuclear_charges[data._indices]\n            y = data.energies[data._indices]\n\n        return data, nuclear_charges, y\n\n    def fit(self, X, y=None):\n        \"\"\"\n        Fit the data with a linear model.\n        Supports three different types of input.\n        1) X is a list of nuclear charges and y is values to transform.\n        2) X is an array of indices of which to transform.\n        3) X is a data object\n\n        :param X: List with nuclear charges or Data object.\n        :type X: list\n        :param y: Values to transform\n        :type y: array or None\n        \"\"\"\n\n        self._fit(X, y)\n\n        return self\n\n    def _fit(self, X, y=None):\n        \"\"\"\n        Does the work of the fit method, but returns variables\n        that the fit_transform method can reuse.\n        \"\"\"\n\n        data, nuclear_charges, y = self._parse_input(X, y)\n\n        if self.elements == 'auto':\n            self.elements = get_unique(nuclear_charges)\n        else:\n            self._check_elements(nuclear_charges)\n\n        features = self._featurizer(nuclear_charges)\n\n        self.model.fit(features, y)\n\n        return data, features, y\n\n    def fit_transform(self, X, y=None):\n        \"\"\"\n        Fit and transform the data with a linear model.\n        Supports three different types of input.\n        1) X is a list of nuclear charges and y is values to transform.\n        2) X is an array of indices of which to transform.\n        3) X is a data object\n\n        :param X: List with nuclear charges or Data object.\n        :type X: list\n        :param y: Values to transform\n        :type y: array or None\n        :return: Array of transformed values or Data object, depending on input\n        :rtype: array or Data object\n        \"\"\"\n\n        data, features, y = self._fit(X, y)\n\n        return self._transform(data, features, y)\n\n    def _transform(self, data, features, y):\n        \"\"\"\n        Does the work of the transform method, but can be reused by\n        the fit_transform method.\n        \"\"\"\n\n        delta_y = y - self.model.predict(features)\n\n        if data:\n            # Force copy\n            data.energies = data.energies.copy()\n            data.energies[data._indices] = delta_y\n            return data\n        else:\n            return delta_y\n\n    def _revert_transform(self, data, features, y):\n        \"\"\"\n        Reverts the work of the transform method.\n        \"\"\"\n\n        full_y = y + self.model.predict(features)\n\n        if data:\n            # Force copy\n            data.energies = data.energies.copy()\n            data.energies[data._indices] = full_y\n            return data\n        else:\n            return full_y\n\n    def _check_elements(self, nuclear_charges):\n        \"\"\"\n        Check that the elements in the given nuclear_charges was\n        included in the fit.\n        \"\"\"\n\n        elements_transform = get_unique(nuclear_charges)\n        if not np.isin(elements_transform, self.elements).all():\n            print(\"Warning: Trying to transform molecules with elements\",\n                  \"not included during fit in the %s method.\" % self.__class__.__name__,\n                  \"%s used in training but trying to transform %s\" % (str(self.elements), str(elements_transform)))\n\n    def _featurizer(self, X):\n        \"\"\"\n        Get the counts of each element as features.\n        \"\"\"\n\n        n = len(X)\n        m = len(self.elements)\n        element_to_index = {v:i for i, v in enumerate(self.elements)}\n        features = np.zeros((n,m), dtype=int)\n\n        for i, x in enumerate(X):\n            count_dict = {k:v for k,v in zip(*np.unique(x, return_counts=True))}\n            for key, value in count_dict.items():\n                if key not in element_to_index:\n                    continue\n                j = element_to_index[key]\n                features[i, j] = value\n\n        return features\n\n    def transform(self, X, y=None):\n        \"\"\"\n        Transform the data with the fitted linear model.\n        Supports three different types of input.\n        1) X is a list of nuclear charges and y is values to transform.\n        2) X is an array of indices of which to transform.\n        3) X is a data object\n\n        :param X: List with nuclear charges or Data object.\n        :type X: list\n        :param y: Values to transform\n        :type y: array or None\n        :return: Array of transformed values or Data object, depending on input\n        :rtype: array or Data object\n        \"\"\"\n\n        data, nuclear_charges, y = self._parse_input(X, y)\n\n        self._check_elements(nuclear_charges)\n\n        features = self._featurizer(nuclear_charges)\n\n        return self._transform(data, features, y)\n\n    def revert_transform(self, X, y=None):\n        \"\"\"\n        Transforms data back to what it originally would have been if it hadn't been transformed with the fitted linear\n        model. Supports three different types of input.\n        1) X is a list of nuclear charges and y is values to transform.\n        2) X is an array of indices of which to transform.\n        3) X is a data object\n\n        :param X: List with nuclear charges or Data object.\n        :type X: list\n        :param y: Values to revert to before transform\n        :type y: array or None\n        :return: Array of untransformed values or Data object, depending on input\n        :rtype: array or Data object\n        \"\"\"\n\n        data, nuclear_charges, y = self._parse_input(X, y)\n\n        self._check_elements(nuclear_charges)\n\n        features = self._featurizer(nuclear_charges)\n\n        return self._revert_transform(data, features, y)\n"
  },
  {
    "path": "qml/qmlearn/representations.py",
    "content": "# MIT License\n#\n# Copyright (c) 2018 Lars Andersen Bratholm\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\nfrom __future__ import print_function\n\nimport copy\nimport itertools\n\nimport numpy as np\nfrom sklearn.base import BaseEstimator\n\nfrom .data import Data\nfrom ..utils import is_positive_integer_or_zero_array, get_unique, get_pairs, is_string\nfrom ..representations.frepresentations import fgenerate_coulomb_matrix\nfrom ..representations.frepresentations import fgenerate_unsorted_coulomb_matrix\nfrom ..representations.frepresentations import fgenerate_local_coulomb_matrix\nfrom ..representations.frepresentations import fgenerate_atomic_coulomb_matrix\nfrom ..representations.representations import get_slatm_mbtypes\nfrom ..representations.representations import generate_slatm\nfrom ..representations.facsf import fgenerate_acsf\nfrom ..representations import generate_fchl_acsf\nfrom ..fchl.fchl_representations import generate_representation\n\nclass _BaseRepresentation(BaseEstimator):\n    \"\"\"\n    Base class for representations\n    \"\"\"\n\n    # Variables that has to be set in child methods\n    _representation_short_name = None\n    _representation_type = None\n    alchemy = None\n\n\n    def fit(self, X, y=None):\n        \"\"\"\n        The fit routine is needed for scikit-learn pipelines.\n        Must return self.\n        \"\"\"\n        raise NotImplementedError\n\n    def transform(self, X):\n        \"\"\"\n        The transform routine is needed for scikit-learn pipelines.\n        Needs to store the representations in self.data.representations\n        and return self.data.\n        \"\"\"\n        raise NotImplementedError\n\n    def _extract_data(self, X):\n        \"\"\"\n        Convenience function that processes X in a way such that\n        X can both be a data object or an array of indices.\n\n        :param X: Data object or array of indices\n        :type X: Data object or array\n        :return: Data object\n        :rtype: Data object\n        \"\"\"\n\n        if isinstance(X, Data):\n            self._check_data(X)\n            data = copy.copy(X)\n            if not hasattr(data, \"_indices\"):\n                data._indices = np.arange(len(data))\n\n        elif is_positive_integer_or_zero_array(X) \\\n                and max(X) <= self.data.natoms.size:\n            # A copy here might avoid some unintended behaviour\n            # if multiple models is used sequentially.\n            data = copy.copy(self.data)\n            data._indices = np.asarray(X, dtype=int).ravel()\n        else:\n            print(\"Expected X to be array of indices or Data object. Got %s\" % str(X))\n            raise SystemExit\n\n        # Store representation type / name for later use\n        data._representation_type = self._representation_type\n        data._representation_short_name = self._representation_short_name\n        data._representation_alchemy = self.alchemy\n\n        return data\n\n    def _check_data(self, X):\n        if X.natoms is None:\n            print(\"Error: Empty Data object passed to %s\" % self.__class__.__name__)\n            raise SystemExit\n\n    def _set_data(self, data):\n        if data:\n            self._check_data(data)\n\n        self.data = data\n\n    def _check_elements(self, nuclear_charges):\n        \"\"\"\n        Check that the elements in the given nuclear_charges was\n        included in the fit.\n        \"\"\"\n\n        elements_transform = get_unique(nuclear_charges)\n        if not np.isin(elements_transform, self.elements).all():\n            print(\"Warning: Trying to transform molecules with elements\",\n                  \"not included during fit in the %s method.\" % self.__class__.__name__,\n                  \"%s used in training but trying to transform %s\" % (str(self.elements), str(element_transform)))\n\n    # TODO Make it possible to pass data in other ways as well\n    # e.g. dictionary\n    def generate(self, X):\n        \"\"\"\n        :param X: Data object or indices to use from the \\\n                Data object passed at initialization\n        :type X: Data object or array of indices\n        :return: Representations of shape (n_samples, representation_size)\n        :rtype: array\n        \"\"\"\n\n        return self.fit(X).transform(X)._representations\n\nclass _MolecularRepresentation(_BaseRepresentation):\n    \"\"\"\n    Base class for molecular representations\n    \"\"\"\n\n    _representation_type = \"molecular\"\n\nclass _AtomicRepresentation(_BaseRepresentation):\n    \"\"\"\n    Base class for molecular representations\n    \"\"\"\n\n    _representation_type = \"atomic\"\n    alchemy = None\n\nclass CoulombMatrix(_MolecularRepresentation):\n    \"\"\"\n    Coulomb Matrix representation as described in 10.1103/PhysRevLett.108.058301\n    Sorting of the elements can either be done by ``sorting=\"row-norm\"`` or ``sorting=\"unsorted\"``.\n    A matrix :math:`M` is constructed with elements\n\n    .. math::\n\n        M_{ij} =\n          \\\\begin{cases}\n             \\\\tfrac{1}{2} Z_{i}^{2.4} & \\\\text{if } i = j \\\\\\\\\n             \\\\frac{Z_{i}Z_{j}}{\\\\| {\\\\bf R}_{i} - {\\\\bf R}_{j}\\\\|}       & \\\\text{if } i \\\\neq j\n          \\\\end{cases},\n\n    where :math:`i` and :math:`j` are atom indices, :math:`Z` is nuclear charge and\n    :math:`\\\\bf R` is the coordinate in euclidean space.\n    If ``sorting = 'row-norm'``, the atom indices are reordered such that\n\n        :math:`\\\\sum_j M_{1j}^2 \\\\geq \\\\sum_j M_{2j}^2 \\\\geq ... \\\\geq \\\\sum_j M_{nj}^2`\n\n    The upper triangular of M, including the diagonal, is concatenated to a 1D\n    vector representation.\n\n    If ``sorting = 'unsorted``, the elements are sorted in the same order as the input coordinates\n    and nuclear charges.\n\n    The representation is calculated using an OpenMP parallel Fortran routine.\n\n    :param size: The size of the largest molecule supported by the representation.\n                 `size='auto'` will try to determine this automatically.\n    :type size: integer\n    :param sorting: How the atom indices are sorted ('row-norm', 'unsorted')\n    :type sorting: string\n    :param data: Optional Data object containing all molecules used in training \\\n            and/or prediction\n    :type data: Data object\n    \"\"\"\n\n    _representation_short_name = \"cm\"\n\n    def __init__(self, data=None, size='auto', sorting=\"row-norm\"):\n\n        self.size = size\n        self.sorting = sorting\n        self._set_data(data)\n\n    def fit(self, X, y=None):\n        \"\"\"\n        :param X: Data object or indices to use from the \\\n                Data object passed at initialization\n        :type X: Data object or array of indices\n        :param y: Dummy argument for scikit-learn\n        :type y: NoneType\n        :return: self\n        :rtype: object\n        \"\"\"\n\n        data = self._extract_data(X)\n\n        natoms = data.natoms#[data._indices]\n\n        if self.size == 'auto':\n            self.size = max(natoms)\n\n        if self.size < max(natoms):\n            print(\"Warning: Maximum size of system increased from %d to %d\"\n                    % (self.size, max(natoms)))\n            self.size = max(natoms)\n\n        return self\n\n    def transform(self, X):\n        \"\"\"\n        :param X: Data object or indices to use from the \\\n                Data object passed at initialization\n        :type X: Data object or array of indices\n        :return: Data object\n        :rtype: Data object\n        \"\"\"\n\n        data = self._extract_data(X)\n\n        nuclear_charges = data.nuclear_charges[data._indices]\n        coordinates = data.coordinates[data._indices]\n        natoms = data.natoms[data._indices]\n\n        if max(natoms) > self.size:\n            print(\"Error: Representation can't be generated for molecule of size \\\n                %d when variable 'size' is %d\" % (max(natoms), self.size))\n            raise SystemExit\n\n        representations = []\n        if (self.sorting == \"row-norm\"):\n            for charge, xyz in zip(nuclear_charges, coordinates):\n                representations.append(\n                        fgenerate_coulomb_matrix(charge, xyz, self.size))\n\n        elif (self.sorting == \"unsorted\"):\n            for charge, xyz in zip(nuclear_charges, coordinates):\n                representations.append(\n                        fgenerate_unsorted_coulomb_matrix(charge, xyz, self.size))\n        else:\n            print(\"ERROR: Unknown sorting scheme requested\")\n            raise SystemExit\n\n        data._representations = np.asarray(representations)\n\n        return data\n\n\n# TODO add reference\n# TODO add support for atomic properties\n#        The representation can be calculated for a subset by either specifying\n#        ``indices = [0,1,...]``, where :math:`[0,1,...]` are the requested atom indices,\n#        or by specifying ``indices = 'C'`` to only calculate central carbon atoms.\nclass AtomicCoulombMatrix(_AtomicRepresentation):\n    \"\"\"\n    Atomic Coulomb Matrix representation as described in \n\n    \"\"\"\n\n    _representation_short_name = \"acm\"\n    alchemy = True\n\n    def __init__(self, data=None, size=23, sorting=\"distance\", central_cutoff=10.0,\n            central_decay=-1, interaction_cutoff=10.0, interaction_decay=-1):\n        \"\"\"\n        Creates a Coulomb Matrix representation of the local environment of a central atom.\n        For each central atom :math:`k`, a matrix :math:`M` is constructed with elements\n\n        .. math::\n\n            M_{ij}(k) =\n              \\\\begin{cases}\n                 \\\\tfrac{1}{2} Z_{i}^{2.4} \\\\cdot f_{ik}^2 & \\\\text{if } i = j \\\\\\\\\n                 \\\\frac{Z_{i}Z_{j}}{\\\\| {\\\\bf R}_{i} - {\\\\bf R}_{j}\\\\|} \\\\cdot f_{ik}f_{jk}f_{ij} & \\\\text{if } i \\\\neq j\n              \\\\end{cases},\n\n        where :math:`i`, :math:`j` and :math:`k` are atom indices, :math:`Z` is nuclear charge and\n        :math:`\\\\bf R` is the coordinate in euclidean space.\n\n        :math:`f_{ij}` is a function that masks long range effects:\n\n        .. math::\n\n            f_{ij} =\n              \\\\begin{cases}\n                 1 & \\\\text{if } \\\\|{\\\\bf R}_{i} - {\\\\bf R}_{j} \\\\| \\\\leq r - \\Delta r \\\\\\\\\n                 \\\\tfrac{1}{2} \\\\big(1 + \\\\cos\\\\big(\\\\pi \\\\tfrac{\\\\|{\\\\bf R}_{i} - {\\\\bf R}_{j} \\\\|\n                    - r + \\Delta r}{\\Delta r} \\\\big)\\\\big)     \n                    & \\\\text{if } r - \\Delta r < \\\\|{\\\\bf R}_{i} - {\\\\bf R}_{j} \\\\| \\\\leq r - \\Delta r \\\\\\\\\n                 0 & \\\\text{if } \\\\|{\\\\bf R}_{i} - {\\\\bf R}_{j} \\\\| > r\n              \\\\end{cases},\n\n        where the parameters ``central_cutoff`` and ``central_decay`` corresponds to the variables\n        :math:`r` and :math:`\\Delta r` respectively for interactions involving the central atom,\n        and ``interaction_cutoff`` and ``interaction_decay`` corresponds to the variables\n        :math:`r` and :math:`\\Delta r` respectively for interactions not involving the central atom.\n\n        if ``sorting = 'row-norm'``, the atom indices are ordered such that\n\n            :math:`\\\\sum_j M_{1j}(k)^2 \\\\geq \\\\sum_j M_{2j}(k)^2 \\\\geq ... \\\\geq \\\\sum_j M_{nj}(k)^2`\n\n        if ``sorting = 'distance'``, the atom indices are ordered such that\n\n        .. math::\n\n            \\\\|{\\\\bf R}_{1} - {\\\\bf R}_{k}\\\\| \\\\leq \\\\|{\\\\bf R}_{2} - {\\\\bf R}_{k}\\\\|\n                \\\\leq ... \\\\leq \\\\|{\\\\bf R}_{n} - {\\\\bf R}_{k}\\\\|\n\n        The upper triangular of M, including the diagonal, is concatenated to a 1D\n        vector representation.\n\n        The representation is calculated using an OpenMP parallel Fortran routine.\n\n        :param data: Optional Data object containing all molecules used in training \\\n                and/or prediction\n        :type data: Data object\n        :param size: The maximum number of atoms within the cutoff radius supported by the representation.\n                     `size='auto'` will try to determine this automatically.\n        :type size: integer\n        :param sorting: How the atom indices are sorted ('row-norm', 'distance')\n        :type sorting: string\n        :param central_cutoff: The distance from the central atom, where the coulomb interaction\n            element will be zero\n        :type central_cutoff: float\n        :param central_decay: The distance over which the the coulomb interaction decays from full to none\n        :type central_decay: float\n        :param interaction_cutoff: The distance between two non-central atom, where the coulomb interaction\n            element will be zero\n        :type interaction_cutoff: float\n        :param interaction_decay: The distance over which the coulomb interaction decays from full to none\n        :type interaction_decay: float\n        \"\"\"\n\n        self._set_data(data)\n        self.size = size\n        self.sorting = sorting\n        self.central_cutoff = central_cutoff\n        self.central_decay = central_decay\n        self.interaction_cutoff = interaction_cutoff\n        self.interaction_decay = interaction_decay\n\n    def fit(self, X, y=None):\n        \"\"\"\n        :param X: Data object or indices to use from the \\\n                Data object passed at initialization\n        :type X: Data object or array of indices\n        :param y: Dummy argument for scikit-learn\n        :type y: NoneType\n        :return: self\n        :rtype: object\n        \"\"\"\n        data = self._extract_data(X)\n\n        natoms = data.natoms#[data._indices]\n\n        if self.size == 'auto':\n            self.size = min(max(natoms), 2 * self.central_cutoff**3)\n\n        return self\n\n    def transform(self, X):\n        \"\"\"\n        :param X: Data object or indices to use from the \\\n                Data object passed at initialization\n        :type X: Data object or array of indices\n        :return: Data object\n        :rtype: Data object\n        \"\"\"\n\n        data = self._extract_data(X)\n\n        nuclear_charges = data.nuclear_charges[data._indices]\n        coordinates = data.coordinates[data._indices]\n        natoms = data.natoms[data._indices]\n\n        representations = []\n        if (self.sorting == \"row-norm\"):\n            for charge, xyz, n in zip(nuclear_charges, coordinates, natoms):\n                representations.append(fgenerate_local_coulomb_matrix(np.arange(n)+1, n, charge,\n                    xyz, n, self.size, self.central_cutoff,\n                    self.central_decay, self.interaction_cutoff, self.interaction_decay))\n\n        elif (self.sorting == \"distance\"):\n            for charge, xyz, n in zip(nuclear_charges, coordinates, natoms):\n                representations.append(fgenerate_atomic_coulomb_matrix(np.arange(1,n+1), n, charge,\n                    xyz, n, self.size, self.central_cutoff,\n                    self.central_decay, self.interaction_cutoff, self.interaction_decay))\n\n        else:\n            print(\"ERROR: Unknown sorting scheme requested\")\n            raise SystemExit\n\n        data._representations = representations\n\n        return data\n\n\nclass _SLATM(object):\n    \"\"\"\n    Routines for global and local SLATM\n    \"\"\"\n\n    def _fit(self, X, y=None):\n        \"\"\"\n        :param X: Data object or indices to use from the \\\n                Data object passed at initialization\n        :type X: Data object or array of indices\n        :param y: Dummy argument for scikit-learn\n        :type y: NoneType\n        :return: self\n        :rtype: object\n        \"\"\"\n        data = self._extract_data(X)\n\n        if is_string(self.elements) and self.elements == 'auto' \\\n                and is_string(self.element_pairs) and self.element_pairs == 'auto':\n            nuclear_charges = data.nuclear_charges#[data._indices]\n            self.elements = get_unique(nuclear_charges)\n            self.element_pairs = get_slatm_mbtypes(nuclear_charges)\n        elif not is_string(self.elements) and is_string(self.element_pairs) \\\n                and self.element_pairs == 'auto':\n            self.element_pairs = get_slatm_mbtypes(self.elements * 3)\n        elif is_string(self.elements) and self.elements == 'auto' and \\\n                not is_string(self.element_pairs):\n            self.elements = get_unique(self.element_pairs)\n\n        return self\n\n    def _transform(self, X, local):\n        \"\"\"\n        :param X: Data object or indices to use from the \\\n                Data object passed at initialization\n        :type X: Data object or array of indices\n        :param local: Use local or global version\n        :type local: bool\n        :return: Data object\n        :rtype: Data object\n        \"\"\"\n\n        data = self._extract_data(X)\n\n        nuclear_charges = data.nuclear_charges[data._indices]\n        coordinates = data.coordinates[data._indices]\n        natoms = data.natoms[data._indices]\n\n        # Check that the molecules being transformed doesn't contain elements\n        # not used in the fit.\n        self._check_elements(nuclear_charges)\n\n        representations = []\n        for charge, xyz in zip(nuclear_charges, coordinates):\n            representations.append(\n                    np.asarray(\n                        generate_slatm(xyz, charge, self.element_pairs, local=local,\n                        sigmas=[self.sigma2, self.sigma3],\n                        dgrids=[self.dgrid2, self.dgrid3], rcut=self.rcut,\n                        alchemy=self.alchemy, rpower=self.rpower)))\n\n        data._representations = np.asarray(representations)\n\n        return data\n\n# TODO add reference\nclass GlobalSLATM(_SLATM, _MolecularRepresentation):\n    \"\"\"\n    Global version of SLATM.\n    \"\"\"\n\n    _representation_short_name = \"slatm\"\n\n    def __init__(self, data=None, sigma2=0.05, sigma3=0.05, dgrid2=0.03,\n            dgrid3=0.03, rcut=4.8, alchemy=False, rpower=6, elements='auto',\n            element_pairs='auto'):\n        \"\"\"\n        Generate Spectrum of London and Axillrod-Teller-Muto potential (SLATM) representation.\n\n        :param sigma2: Width of Gaussian smearing function for 2-body part.\n        :type sigma2: float\n        :param sigma3: Width of Gaussian smearing function for 3-body part.\n        :type sigma3: float\n        :param dgrid2: The interval between two sampled internuclear distances.\n        :type dgrid2: float\n        :param dgrid3: The interval between two sampled internuclear angles.\n        :type dgrid3: float\n        :param rcut: Cut-off radius.\n        :type rcut: float\n        :param alchemy: Use the alchemy version of SLATM.\n        :type alchemy: bool\n        :param rpower: The scaling power of R in 2-body potential.\n        :type rpower: float\n        :param elements: Atomnumber of elements that the representation should support.\n                         `elements='auto'` will try to determine this automatically.\n        :type elements: list\n        :param element_pairs: Atomnumbers of element pairs that the representation should support.\n                         `element_pairs='auto'` will try to determine this automatically.\n        :type element_pairs: list\n        :param data: Optional Data object containing all molecules used in training \\\n                and/or prediction\n        :type data: Data object\n        \"\"\"\n\n        self._set_data(data)\n        self.sigma2 = sigma2\n        self.sigma3 = sigma3\n        self.dgrid2 = dgrid2\n        self.dgrid3 = dgrid3\n        self.rcut = rcut\n        self.alchemy = alchemy\n        self.rpower = rpower\n        # Will be changed during fit\n        self.elements = elements\n        self.element_pairs = element_pairs\n\n    def fit(self, X, y=None):\n        \"\"\"\n        :param X: Data object or indices to use from the \\\n                Data object passed at initialization\n        :type X: Data object or array of indices\n        :param y: Dummy argument for scikit-learn\n        :type y: NoneType\n        :return: self\n        :rtype: object\n        \"\"\"\n\n        return self._fit(X, y)\n\n    def transform(self, X):\n        \"\"\"\n        :param X: Data object or indices to use from the \\\n                Data object passed at initialization\n        :type X: Data object or array of indices\n        :return: Data object\n        :rtype: Data object\n        \"\"\"\n\n        return self._transform(X, False)\n\n\n# TODO add reference\nclass AtomicSLATM(_SLATM, _AtomicRepresentation):\n    \"\"\"\n    Local version of SLATM.\n    \"\"\"\n\n    _representation_short_name = \"aslatm\"\n\n    def __init__(self, data=None, sigma2=0.05, sigma3=0.05, dgrid2=0.03,\n            dgrid3=0.03, rcut=4.8, alchemy=False, rpower=6, elements='auto',\n            element_pairs='auto'):\n        \"\"\"\n        Generate Spectrum of London and Axillrod-Teller-Muto potential (SLATM) representation.\n\n        :param data: Optional Data object containing all molecules used in training \\\n                and/or prediction\n        :type data: Data object\n        :param sigma2: Width of Gaussian smearing function for 2-body part.\n        :type sigma2: float\n        :param sigma3: Width of Gaussian smearing function for 3-body part.\n        :type sigma3: float\n        :param dgrid2: The interval between two sampled internuclear distances.\n        :type dgrid2: float\n        :param dgrid3: The interval between two sampled internuclear angles.\n        :type dgrid3: float\n        :param rcut: Cut-off radius.\n        :type rcut: float\n        :param alchemy: Use the alchemy version of SLATM.\n        :type alchemy: bool\n        :param rpower: The scaling power of R in 2-body potential.\n        :type rpower: float\n        :param elements: Atomnumber of elements that the representation should support.\n                         `elements='auto'` will try to determine this automatically.\n        :type elements: list\n        :param element_pairs: Atomnumbers of element pairs that the representation should support.\n                         `element_pairs='auto'` will try to determine this automatically.\n        :type element_pairs: list\n        \"\"\"\n\n        self._set_data(data)\n        self.sigma2 = sigma2\n        self.sigma3 = sigma3\n        self.dgrid2 = dgrid2\n        self.dgrid3 = dgrid3\n        self.rcut = rcut\n        self.alchemy = alchemy\n        self.rpower = rpower\n        # Will be changed during fit\n        self.elements = elements\n        self.element_pairs = element_pairs\n\n    def fit(self, X, y=None):\n        \"\"\"\n        :param X: Data object or indices to use from the \\\n                Data object passed at initialization\n        :type X: Data object or array of indices\n        :param y: Dummy argument for scikit-learn\n        :type y: NoneType\n        :return: self\n        :rtype: object\n        \"\"\"\n\n        return self._fit(X, y)\n\n    def transform(self, X):\n        \"\"\"\n        :param X: Data object or indices to use from the \\\n                Data object passed at initialization\n        :type X: Data object or array of indices\n        :return: Data object\n        :rtype: Data object\n        \"\"\"\n\n        return self._transform(X, True)\n\nclass AtomCenteredSymmetryFunctions(_AtomicRepresentation):\n    \"\"\"\n    The variant of Atom-Centered Symmetry Functions used in 10.1039/C7SC04934J\n    :param data: Optional Data object containing all molecules used in training \\\n            and/or prediction\n    :type data: Data object\n    :param nbasis: Number of basis functions to use\n    :type nbasis: integer\n    :param cutoff: Cutoff radius\n    :type cutoff: float\n    :param precision: Precision in the basis functions. A value of 2 corresponds to the \\\n                    basis functions intersecting at half maximum. Higher values makes \\\n                    the basis functions narrower.\n    :type precision: float\n    :param elements: Atomnumber of elements that the representation should support.\n                     `elements='auto'` will try to determine this automatically.\n    :type elements: list\n    \"\"\"\n\n    _representation_short_name = \"acsf\"\n    alchemy = False\n\n    def __init__(self, data=None, nbasis=3, precision=2, cutoff=5.0, elements='auto'):\n\n        self._set_data(data)\n        self.nbasis = nbasis\n        self.precision = precision\n        self.cutoff = cutoff\n        # Will be changed during fit\n        self.elements = elements\n\n    def fit(self, X, y=None):\n        \"\"\"\n        :param X: Data object or indices to use from the \\\n                Data object passed at initialization\n        :type X: Data object or array of indices\n        :param y: Dummy argument for scikit-learn\n        :type y: NoneType\n        :return: self\n        :rtype: object\n        \"\"\"\n        data = self._extract_data(X)\n\n        if is_string(self.elements) and self.elements == 'auto':\n            nuclear_charges = data.nuclear_charges#[data._indices]\n            self.elements = get_unique(nuclear_charges)\n\n        return self\n\n    def transform(self, X):\n        \"\"\"\n        :param X: Data object or indices to use from the \\\n                Data object passed at initialization\n        :type X: Data object or array of indices\n        :return: Data object\n        :rtype: Data object\n        \"\"\"\n\n        data = self._extract_data(X)\n\n        nuclear_charges = data.nuclear_charges[data._indices]\n        coordinates = data.coordinates[data._indices]\n        natoms = data.natoms[data._indices]\n\n        # Check that the molecules being transformed doesn't contain elements\n        # not used in the fit.\n        self._check_elements(nuclear_charges)\n\n        # Calculate parameters needed for fortran input.\n        # This is a heuristic that cuts down the number of hyper-parameters\n        # and might be subject to future change.\n        min_distance = 0.8\n        Rs = np.linspace(min_distance, self.cutoff, self.nbasis)\n        eta = 4 * np.log(self.precision) * ((self.nbasis-1)/(self.cutoff-min_distance))**2\n        Ts = np.linspace(0, np.pi, self.nbasis)\n        zeta = - np.log(self.precision) / np.log(np.cos(np.pi / (4 * (self.nbasis - 1)))**2)\n        n_elements = len(self.elements)\n        size = n_elements * self.nbasis + (n_elements * (n_elements + 1)) // 2 * self.nbasis ** 2\n\n        representations = []\n        for charge, xyz, n in zip(nuclear_charges, coordinates, natoms):\n            representations.append(np.asarray(\n                        fgenerate_acsf(xyz, charge, self.elements, Rs, Rs, Ts,\n                            eta, eta, zeta, self.cutoff, self.cutoff, n, size)))\n\n        # Check to make sure there are no NANs\n        # if np.any(np.isnan(representations)):\n        #     print(\"There are NANs in the representations.\")\n        #     exit()\n\n        data._representations = np.asarray(representations)\n\n        return data\n\nclass FCHLRepresentation(_BaseRepresentation):\n    \"\"\"\n    The representation from 10.1063/1.5020710\n    \"\"\"\n\n    _representation_short_name = \"fchl\"\n\n    def __init__(self, data=None, size='auto', cutoff=10.0):\n        \"\"\"\n        :param data: Optional Data object containing all molecules used in training \\\n                and/or prediction\n        :type data: Data object\n        :param size: Max number of atoms in representation. `max_size='auto'` Will try to determine this\n                         automatically.\n        :type size: integer\n        :param cutoff: Spatial cut-off distance - must be the same as used in the kernel function call.\n        :type cutoff: float\n        \"\"\"\n\n        self._set_data(data)\n        self.size = size\n        self.cutoff = cutoff\n\n    def fit(self, X, y=None):\n        \"\"\"\n        :param X: Data object or indices to use from the \\\n                Data object passed at initialization\n        :type X: Data object or array of indices\n        :param y: Dummy argument for scikit-learn\n        :type y: NoneType\n        :return: self\n        :rtype: object\n        \"\"\"\n        data = self._extract_data(X)\n\n        natoms = data.natoms#[data._indices]\n\n        if self.size == 'auto':\n            self.size = max(natoms)\n\n        if self.size < max(natoms):\n            print(\"Warning: Maximum size of system increased from %d to %d\"\n                    % (self.size, max(natoms)))\n            self.size = max(natoms)\n\n        return self\n\n    def transform(self, X):\n        \"\"\"\n        :param X: Data object or indices to use from the \\\n                Data object passed at initialization\n        :type X: Data object or array of indices\n        :return: Data object\n        :rtype: Data object\n        \"\"\"\n\n        data = self._extract_data(X)\n\n        # Store cutoff to make sure that the kernel cutoff is less\n        data._representation_cutoff = self.cutoff\n\n        nuclear_charges = data.nuclear_charges[data._indices]\n        coordinates = data.coordinates[data._indices]\n        natoms = data.natoms[data._indices]\n\n        if max(natoms) > self.size:\n            print(\"Error: Representation can't be generated for molecule of size \\\n                %d when variable 'size' is %d\" % (max(natoms), self.size))\n            raise SystemExit\n\n        representations = []\n        for charge, xyz in zip(nuclear_charges, coordinates):\n            representations.append(\n                    generate_representation(xyz, charge, max_size=self.size, cut_distance=self.cutoff))\n\n        data._representations = np.asarray(representations)\n\n        return data\n\nclass FCHL_ACSF(_AtomicRepresentation):\n    \"\"\"\n    The variant of Atom-Centered Symmetry Functions \n    :param data: Optional Data object containing all molecules used in training \\\n            and/or prediction\n    :type data: Data object\n    :param elements: Atomnumber of elements that the representation should support.\n                     `elements='auto'` will try to determine this automatically.\n    :type elements: list\n    \"\"\"\n\n    _representation_short_name = \"fchl_acsf\"\n    _representation_type = \"atomic-force\"\n    alchemy = False\n\n    def __init__(self, data=None, elements='auto',\n            nRs2=24, nRs3=20, nFourier=1, eta2=0.32, eta3=2.7, zeta=np.pi, rcut=8.0, acut=8.0,\n            two_body_decay=1.8, three_body_decay=0.57, three_body_weight=13.4):\n\n        self._set_data(data)\n        self.nRs2 = nRs2\n        self.nRs3 = nRs3\n        self.nFourier = nFourier\n        self.eta2 = eta2 \n        self.eta3 = eta3\n        self.zeta = zeta\n        self.rcut = rcut\n        self.acut = acut\n        self.two_body_decay = two_body_decay\n        self.three_body_decay = three_body_decay\n        self.three_body_weight = three_body_weight\n        # self.cutoff = cutoff\n        # Will be changed during fit\n        self.elements = elements\n\n    def fit(self, X, y=None):\n        \"\"\"\n        :param X: Data object or indices to use from the \\\n                Data object passed at initialization\n        :type X: Data object or array of indices\n        :param y: Dummy argument for scikit-learn\n        :type y: NoneType\n        :return: self\n        :rtype: object\n        \"\"\"\n        data = self._extract_data(X)\n\n        if is_string(self.elements) and self.elements == 'auto':\n            nuclear_charges = data.nuclear_charges#[data._indices]\n            self.elements = get_unique(nuclear_charges)\n\n        return self\n\n    def transform(self, X):\n        \"\"\"\n        :param X: Data object or indices to use from the \\\n                Data object passed at initialization\n        :type X: Data object or array of indices\n        :return: Data object\n        :rtype: Data object\n        \"\"\"\n\n        data = self._extract_data(X)\n\n        nuclear_charges = data.nuclear_charges[data._indices]\n        coordinates = data.coordinates[data._indices]\n        natoms = data.natoms[data._indices]\n\n        max_atoms = np.amax(data.natoms)\n\n        self._check_elements(nuclear_charges)\n\n        representations = []\n        for charge, xyz, n in zip(nuclear_charges, coordinates, natoms):\n            # representations.append(np.asarray(\n            #             fgenerate_acsf(xyz, charge, self.elements, Rs, Rs, Ts,\n            #                 eta, eta, zeta, self.cutoff, self.cutoff, n, size)))\n\n            # (rep, grad) = generate_fchl_acsf(charge, xyz , elements=self.elements,\n            #                nRs2=self.nRs2, nRs3=self.nRs3, nFourier=self.nFourier, eta2=self.eta2, \n            #                eta3=self.eta3, zeta=self.zeta, rcut=self.rcut, acut=self.acut,\n            #                two_body_decay=self.two_body_decay, three_body_decay=self.three_body_decay, \n            #                three_body_weight=self.three_body_weight,\n            #                pad=max_atoms, gradients=True)\n\n            rep = generate_fchl_acsf(charge, xyz , elements=self.elements,\n                           nRs2=self.nRs2, nRs3=self.nRs3, nFourier=self.nFourier, eta2=self.eta2, \n                           eta3=self.eta3, zeta=self.zeta, rcut=self.rcut, acut=self.acut,\n                           two_body_decay=self.two_body_decay, three_body_decay=self.three_body_decay, \n                           three_body_weight=self.three_body_weight,\n                           pad=max_atoms, gradients=False)\n            \n            representations.append([rep, None, charge])\n\n        data._representations = representations\n        \n        # Won't work with force representation\n        # data._representations = np.asarray(data._representations)\n\n        return data\n\n\nclass FCHL_ACSF_Force(_AtomicRepresentation):\n    \"\"\"\n    The variant of Atom-Centered Symmetry Functions \n    :param data: Optional Data object containing all molecules used in training \\\n            and/or prediction\n    :type data: Data object\n    :param elements: Atomnumber of elements that the representation should support.\n                     `elements='auto'` will try to determine this automatically.\n    :type elements: list\n    \"\"\"\n\n    _representation_short_name = \"fchl_acsf\"\n    _representation_type = \"atomic-force\"\n    alchemy = False\n\n    def __init__(self, data=None, elements='auto',\n            nRs2=24, nRs3=20, nFourier=1, eta2=0.32, eta3=2.7, zeta=np.pi, rcut=8.0, acut=8.0,\n            two_body_decay=1.8, three_body_decay=0.57, three_body_weight=13.4):\n\n        self._set_data(data)\n        self.nRs2 = nRs2\n        self.nRs3 = nRs3\n        self.nFourier = nFourier\n        self.eta2 = eta2 \n        self.eta3 = eta3\n        self.zeta = zeta\n        self.rcut = rcut\n        self.acut = acut\n        self.two_body_decay = two_body_decay\n        self.three_body_decay = three_body_decay\n        self.three_body_weight = three_body_weight\n        # self.cutoff = cutoff\n        # Will be changed during fit\n        self.elements = elements\n\n    def fit(self, X, y=None):\n        \"\"\"\n        :param X: Data object or indices to use from the \\\n                Data object passed at initialization\n        :type X: Data object or array of indices\n        :param y: Dummy argument for scikit-learn\n        :type y: NoneType\n        :return: self\n        :rtype: object\n        \"\"\"\n        data = self._extract_data(X)\n\n        if is_string(self.elements) and self.elements == 'auto':\n            nuclear_charges = data.nuclear_charges#[data._indices]\n            self.elements = get_unique(nuclear_charges)\n\n        return self\n\n    def transform(self, X):\n        \"\"\"\n        :param X: Data object or indices to use from the \\\n                Data object passed at initialization\n        :type X: Data object or array of indices\n        :return: Data object\n        :rtype: Data object\n        \"\"\"\n\n        data = self._extract_data(X)\n\n        nuclear_charges = data.nuclear_charges[data._indices]\n        coordinates = data.coordinates[data._indices]\n        natoms = data.natoms[data._indices]\n\n        max_atoms = np.amax(data.natoms)\n\n        self._check_elements(nuclear_charges)\n\n        representations = []\n        for charge, xyz, n in zip(nuclear_charges, coordinates, natoms):\n\n            (rep, grad) = generate_fchl_acsf(charge, xyz , elements=self.elements,\n                           nRs2=self.nRs2, nRs3=self.nRs3, nFourier=self.nFourier, eta2=self.eta2, \n                           eta3=self.eta3, zeta=self.zeta, rcut=self.rcut, acut=self.acut,\n                           two_body_decay=self.two_body_decay, three_body_decay=self.three_body_decay, \n                           three_body_weight=self.three_body_weight,\n                           pad=max_atoms, gradients=True)\n            \n            representations.append([rep, grad, charge])\n\n        data._representations = representations\n        \n        # Won't work with force representation\n        # data._representations = np.asarray(data._representations)\n\n        return data\n"
  },
  {
    "path": "qml/representations/__init__.py",
    "content": "# MIT License\n#\n# Copyright (c) 2017 Anders S. Christensen\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\nfrom .representations import *\n"
  },
  {
    "path": "qml/representations/facsf.f90",
    "content": "! MIT License\n!\n! Copyright (c) 2018 Lars Andersen Bratholm\n!\n! Permission is hereby granted, free of charge, to any person obtaining a copy\n! of this software and associated documentation files (the \"Software\"), to deal\n! in the Software without restriction, including without limitation the rights\n! to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n! copies of the Software, and to permit persons to whom the Software is\n! furnished to do so, subject to the following conditions:\n!\n! The above copyright notice and this permission notice shall be included in all\n! copies or substantial portions of the Software.\n!\n! THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n! IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n! FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n! AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n! LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n! OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n! SOFTWARE.\n\nmodule acsf_utils\n\n    implicit none\n\ncontains\n\nfunction decay(r, invrc, natoms) result(f)\n\n    implicit none\n\n    double precision, intent(in), dimension(:,:) :: r\n    double precision, intent(in) :: invrc\n    integer, intent(in) :: natoms\n    double precision, dimension(natoms, natoms) :: f\n\n    double precision, parameter :: pi = 4.0d0 * atan(1.0d0)\n\n    ! Decaying function reaching 0 at rc\n    f = 0.5d0 * (cos(pi * r * invrc) + 1.0d0)\n\n\nend function decay\n\nfunction calc_angle(a, b, c) result(angle)\n\n    implicit none\n\n    double precision, intent(in), dimension(3) :: a\n    double precision, intent(in), dimension(3) :: b\n    double precision, intent(in), dimension(3) :: c\n\n    double precision, dimension(3) :: v1\n    double precision, dimension(3) :: v2\n\n    double precision :: cos_angle\n    double precision :: angle\n\n    v1 = a - b\n    v2 = c - b\n\n    v1 = v1 / norm2(v1)\n    v2 = v2 / norm2(v2)\n\n    cos_angle = dot_product(v1,v2)\n\n    ! Clipping\n    if (cos_angle > 1.0d0) cos_angle = 1.0d0\n    if (cos_angle < -1.0d0) cos_angle = -1.0d0\n\n    angle = acos(cos_angle)\n\nend function calc_angle\n\nfunction calc_cos_angle(a, b, c) result(cos_angle)\n\n    implicit none\n\n    double precision, intent(in), dimension(3) :: a\n    double precision, intent(in), dimension(3) :: b\n    double precision, intent(in), dimension(3) :: c\n\n    double precision, dimension(3) :: v1\n    double precision, dimension(3) :: v2\n\n    double precision :: cos_angle\n\n    v1 = a - b\n    v2 = c - b\n\n    v1 = v1 / norm2(v1)\n    v2 = v2 / norm2(v2)\n\n    cos_angle = dot_product(v1,v2)\n\nend function calc_cos_angle\n\nend module acsf_utils\n\n\nsubroutine fgenerate_acsf(coordinates, nuclear_charges, elements, &\n                          & Rs2, Rs3, Ts, eta2, eta3, zeta, rcut, acut, natoms, rep_size, rep)\n\n    use acsf_utils, only: decay, calc_angle\n\n    implicit none\n\n    double precision, intent(in), dimension(:, :) :: coordinates\n    integer, intent(in), dimension(:) :: nuclear_charges\n    integer, intent(in), dimension(:) :: elements\n    double precision, intent(in), dimension(:) :: Rs2\n    double precision, intent(in), dimension(:) :: Rs3\n    double precision, intent(in), dimension(:) :: Ts\n    double precision, intent(in) :: eta2\n    double precision, intent(in) :: eta3\n    double precision, intent(in) :: zeta\n    double precision, intent(in) :: rcut\n    double precision, intent(in) :: acut\n    integer, intent(in) :: natoms\n    integer, intent(in) :: rep_size\n    double precision, intent(out), dimension(natoms, rep_size) :: rep\n\n    integer :: i, j, k, l, n, m, p, q, s, z, nelements, nbasis2, nbasis3, nabasis\n    integer, allocatable, dimension(:) :: element_types\n    double precision :: rij, rik, angle, invcut\n    double precision, allocatable, dimension(:) :: radial, angular, a, b, c\n    double precision, allocatable, dimension(:, :) :: distance_matrix, rdecay,  rep_subset\n\n    double precision, parameter :: pi = 4.0d0 * atan(1.0d0)\n\n    if (natoms /= size(nuclear_charges, dim=1)) then\n        write(*,*) \"ERROR: Atom Centered Symmetry Functions creation\"\n        write(*,*) natoms, \"coordinates, but\", &\n            & size(nuclear_charges, dim=1), \"atom_types!\"\n        stop\n    endif\n\n\n    ! number of element types\n    nelements = size(elements)\n    ! Allocate temporary\n    allocate(element_types(natoms))\n\n    ! Store element index of every atom\n    !$OMP PARALLEL DO\n    do i = 1, natoms\n        do j = 1, nelements\n            if (nuclear_charges(i) .eq. elements(j)) then\n                element_types(i) = j\n                cycle\n            endif\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n\n    ! Get distance matrix\n    ! Allocate temporary\n    allocate(distance_matrix(natoms, natoms))\n    distance_matrix = 0.0d0\n\n\n    !$OMP PARALLEL DO PRIVATE(rij)\n    do i = 1, natoms\n        do j = i+1, natoms\n            rij = norm2(coordinates(j,:) - coordinates(i,:))\n            distance_matrix(i, j) = rij\n            distance_matrix(j, i) = rij\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    ! number of basis functions in the two body term\n    nbasis2 = size(Rs2)\n\n    ! Inverse of the two body cutoff\n    invcut = 1.0d0 / rcut\n    ! pre-calculate the radial decay in the two body terms\n    rdecay = decay(distance_matrix, invcut, natoms)\n\n    ! Allocate temporary\n    allocate(radial(nbasis2))\n    allocate(rep_subset(natoms, nelements * nbasis2))\n\n    rep_subset = 0.0d0\n\n    !$OMP PARALLEL DO PRIVATE(n,m,rij,radial) COLLAPSE(2) REDUCTION(+:rep_subset) SCHEDULE(dynamic)\n    do i = 1, natoms\n        do j = 1, natoms\n            if (j .le. i) cycle\n            rij = distance_matrix(i,j)\n            if (rij <= rcut) then\n                ! index of the element of atom i\n                m = element_types(i)\n                ! index of the element of atom j\n                n = element_types(j)\n                ! distance between atoms i and j\n                ! two body term of the representation\n                radial = exp(-eta2*(rij - Rs2)**2) * rdecay(i,j)\n                rep_subset(i, (n-1)*nbasis2 + 1:n*nbasis2) = rep_subset(i, (n-1)*nbasis2 + 1:n*nbasis2) + radial\n                rep_subset(j, (m-1)*nbasis2 + 1:m*nbasis2) = rep_subset(j, (m-1)*nbasis2 + 1:m*nbasis2) + radial\n            endif\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    rep(:, 1:nelements * nbasis2) = rep_subset(:,:)\n\n    deallocate(radial)\n    deallocate(rep_subset)\n\n    ! number of radial basis functions in the three body term\n    nbasis3 = size(Rs3)\n    ! number of radial basis functions in the three body term\n    nabasis = size(Ts)\n\n    ! Inverse of the three body cutoff\n    invcut = 1.0d0 / acut\n    ! pre-calculate the radial decay in the three body terms\n    rdecay = decay(distance_matrix, invcut, natoms)\n\n    ! Allocate temporary\n    allocate(rep_subset(natoms,rep_size - nelements * nbasis2))\n    allocate(a(3))\n    allocate(b(3))\n    allocate(c(3))\n    allocate(radial(nbasis3))\n    allocate(angular(nabasis))\n\n    rep_subset = 0.0d0\n\n    ! This could probably be done more efficiently if it's a bottleneck\n    ! Also the order is a bit wobbly compared to the tensorflow implementation\n    !$OMP PARALLEL DO PRIVATE(rij, n, rik, m, a, b, c, angle, radial, angular, &\n    !$OMP p, q, s, z) REDUCTION(+:rep_subset) COLLAPSE(2) SCHEDULE(dynamic)\n    do i = 1, natoms\n        do j = 1, natoms - 1\n            if (i .eq. j) cycle\n            ! distance between atoms i and j\n            rij = distance_matrix(i,j)\n            if (rij > acut) cycle\n            ! index of the element of atom j\n            n = element_types(j)\n            do k = j + 1, natoms\n                if (i .eq. k) cycle\n                ! distance between atoms i and k\n                rik = distance_matrix(i,k)\n                if (rik > acut) cycle\n                ! index of the element of atom k\n                m = element_types(k)\n                ! coordinates of atoms j, i, k\n                a = coordinates(j,:)\n                b = coordinates(i,:)\n                c = coordinates(k,:)\n                ! angle between atoms i, j and k centered on i\n                angle = calc_angle(a,b,c)\n                ! The radial part of the three body terms including decay\n                radial = exp(-eta3*(0.5d0 * (rij+rik) - Rs3)**2) * rdecay(i,j) * rdecay(i,k)\n                ! The angular part of the three body terms\n                angular = 2.0d0 * ((1.0d0 + cos(angle - Ts)) * 0.5d0) ** zeta\n                ! The lowest of the element indices for atoms j and k\n                p = min(n,m) - 1\n                ! The highest of the element indices for atoms j and k\n                q = max(n,m) - 1\n                ! calculate the indices that the three body terms should be added to\n                s = nbasis3 * nabasis * (-(p * (p + 1))/2 + q + nelements * p) + 1\n                do l = 1, nbasis3\n                    ! calculate the indices that the three body terms should be added to\n                    z = s + (l-1) * nabasis\n                    ! Add the contributions from atoms i,j and k\n                    rep_subset(i, z:z + nabasis - 1) = rep_subset(i, z:z + nabasis - 1) + angular * radial(l)\n                enddo\n            enddo\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    rep(:, nelements * nbasis2 + 1:) = rep_subset(:,:)\n\n    deallocate(element_types)\n    deallocate(rdecay)\n    deallocate(distance_matrix)\n    deallocate(rep_subset)\n    deallocate(a)\n    deallocate(b)\n    deallocate(c)\n    deallocate(radial)\n    deallocate(angular)\n\nend subroutine fgenerate_acsf\n\nsubroutine fgenerate_acsf_and_gradients(coordinates, nuclear_charges, elements, &\n                          & Rs2, Rs3, Ts, eta2, eta3, zeta, rcut, acut, natoms, &\n                          & rep_size, rep, grad)\n\n    use acsf_utils, only: decay, calc_angle\n\n    implicit none\n\n    double precision, intent(in), dimension(:, :) :: coordinates\n    integer, intent(in), dimension(:) :: nuclear_charges\n    integer, intent(in), dimension(:) :: elements\n    double precision, intent(in), dimension(:) :: Rs2\n    double precision, intent(in), dimension(:) :: Rs3\n    double precision, intent(in), dimension(:) :: Ts\n    double precision, intent(in) :: eta2\n    double precision, intent(in) :: eta3\n    double precision, intent(in) :: zeta\n    double precision, intent(in) :: rcut\n    double precision, intent(in) :: acut\n    integer, intent(in) :: natoms\n    integer, intent(in) :: rep_size\n    double precision, intent(out), dimension(natoms, rep_size) :: rep\n    double precision, intent(out), dimension(natoms, rep_size, natoms, 3) :: grad\n\n    integer :: i, j, k, l, n, m, p, q, s, t, z, nelements, nbasis2, nbasis3, nabasis, twobody_size\n    integer, allocatable, dimension(:) :: element_types\n    double precision :: rij, rik, angle, dot, rij2, rik2, invrij, invrik, invrij2, invrik2, invcut\n    double precision, allocatable, dimension(:) :: radial_base, radial, angular, a, b, c, atom_rep\n    double precision, allocatable, dimension(:) :: angular_base, d_radial, d_radial_d_i\n    double precision, allocatable, dimension(:) :: d_radial_d_j, d_radial_d_k, d_ijdecay, d_ikdecay\n    double precision, allocatable, dimension(:) :: d_angular, part, radial_part\n    double precision, allocatable, dimension(:) :: d_angular_d_i, d_angular_d_j, d_angular_d_k\n    double precision, allocatable, dimension(:, :) :: distance_matrix, rdecay, sq_distance_matrix\n    double precision, allocatable, dimension(:, :) :: inv_distance_matrix, inv_sq_distance_matrix\n    double precision, allocatable, dimension(:, :) :: rep_subset\n    double precision, allocatable, dimension(:, :, :) :: atom_grad\n    double precision, allocatable, dimension(:, :, :, :) :: grad_subset\n\n    double precision, parameter :: pi = 4.0d0 * atan(1.0d0)\n\n    if (natoms /= size(nuclear_charges, dim=1)) then\n        write(*,*) \"ERROR: Atom Centered Symmetry Functions creation\"\n        write(*,*) natoms, \"coordinates, but\", &\n            & size(nuclear_charges, dim=1), \"atom_types!\"\n        stop\n    endif\n\n\n    ! Number of unique elements\n    nelements = size(elements)\n    ! Allocate temporary\n    allocate(element_types(natoms))\n\n    ! Store element index of every atom\n    !$OMP PARALLEL DO\n    do i = 1, natoms\n        do j = 1, nelements\n            if (nuclear_charges(i) .eq. elements(j)) then\n                element_types(i) = j\n                cycle\n            endif\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n\n\n    ! Get distance matrix\n    ! Allocate temporary\n    allocate(distance_matrix(natoms, natoms))\n    allocate(sq_distance_matrix(natoms, natoms))\n    allocate(inv_distance_matrix(natoms, natoms))\n    allocate(inv_sq_distance_matrix(natoms, natoms))\n    distance_matrix = 0.0d0\n    sq_distance_matrix = 0.0d0\n    inv_distance_matrix = 0.0d0\n    inv_sq_distance_matrix = 0.0d0\n\n\n    !$OMP PARALLEL DO PRIVATE(rij,rij2,invrij,invrij2) SCHEDULE(dynamic)\n    do i = 1, natoms\n        do j = 1, natoms\n            if (j .le. i) cycle\n            rij = norm2(coordinates(j,:) - coordinates(i,:))\n            distance_matrix(i, j) = rij\n            distance_matrix(j, i) = rij\n            rij2 = rij * rij\n            sq_distance_matrix(i, j) = rij2\n            sq_distance_matrix(j, i) = rij2\n            invrij = 1.0d0 / rij\n            inv_distance_matrix(i, j) = invrij\n            inv_distance_matrix(j, i) = invrij\n            invrij2 = invrij * invrij\n            inv_sq_distance_matrix(i, j) = invrij2\n            inv_sq_distance_matrix(j, i) = invrij2\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n\n    ! Number of two body basis functions\n    nbasis2 = size(Rs2)\n\n    ! Inverse of the two body cutoff distance\n    invcut = 1.0d0 / rcut\n    ! Pre-calculate the two body decay\n    rdecay = decay(distance_matrix, invcut, natoms)\n\n    ! Allocate temporary\n    allocate(radial_base(nbasis2))\n    allocate(radial(nbasis2))\n    allocate(radial_part(nbasis2))\n    allocate(part(nbasis2))\n    allocate(rep_subset(natoms, nelements * nbasis2))\n    allocate(grad_subset(natoms, nelements * nbasis2, natoms, 3))\n\n    grad_subset = 0.0d0\n    rep_subset = 0.0d0\n\n    !$OMP PARALLEL DO PRIVATE(m,n,rij,invrij,radial_base,radial,radial_part,part) REDUCTION(+:rep_subset,grad_subset) &\n    !$OMP SCHEDULE(dynamic)\n    do i = 1, natoms\n        ! The element index of atom i\n        m = element_types(i)\n        do j = i + 1, natoms\n            ! The element index of atom j\n            n = element_types(j)\n            ! Distance between atoms i and j\n            rij = distance_matrix(i,j)\n            if (rij <= rcut) then\n                invrij = inv_distance_matrix(i,j)\n                ! part of the two body terms\n                radial_base = exp(-eta2*(rij - Rs2)**2)\n                ! The full two body term between atom i and j\n                radial = radial_base * rdecay(i,j)\n                ! Add the contributions from atoms i and j\n                rep_subset(i, (n-1)*nbasis2 + 1:n*nbasis2) = rep_subset(i, (n-1)*nbasis2 + 1:n*nbasis2) + radial\n                rep_subset(j, (m-1)*nbasis2 + 1:m*nbasis2) = rep_subset(j, (m-1)*nbasis2 + 1:m*nbasis2) + radial\n                ! Part of the gradients that can be reused for x,y and z coordinates\n                radial_part = - radial_base * invrij * (2.0d0 * eta2 * (rij - Rs2) * rdecay(i,j) + &\n                    & 0.5d0 * pi * sin(pi*rij * invcut) * invcut)\n                do k = 1, 3\n                    ! The gradients wrt coordinates\n                    part = radial_part * (coordinates(i,k) - coordinates(j,k))\n                    grad_subset(i, (n-1)*nbasis2 + 1:n*nbasis2, i, k) = & \n                        grad_subset(i, (n-1)*nbasis2 + 1:n*nbasis2, i, k) + part\n                    grad_subset(i, (n-1)*nbasis2 + 1:n*nbasis2, j, k) = & \n                        grad_subset(i, (n-1)*nbasis2 + 1:n*nbasis2, j, k) - part\n                    grad_subset(j, (m-1)*nbasis2 + 1:m*nbasis2, j, k) = & \n                        grad_subset(j, (m-1)*nbasis2 + 1:m*nbasis2, j, k) - part\n                    grad_subset(j, (m-1)*nbasis2 + 1:m*nbasis2, i, k) = & \n                        grad_subset(j, (m-1)*nbasis2 + 1:m*nbasis2, i, k) + part\n                enddo\n            endif\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    rep(:,:nelements*nbasis2) = rep_subset(:,:)\n    grad(:,:nelements*nbasis2,:,:) = grad_subset(:,:,:,:)\n\n    deallocate(radial_base)\n    deallocate(radial)\n    deallocate(radial_part)\n    deallocate(part)\n    deallocate(rep_subset)\n    deallocate(grad_subset)\n\n\n    ! Number of radial basis functions in the three body term\n    nbasis3 = size(Rs3)\n    ! Number of angular basis functions in the three body term\n    nabasis = size(Ts)\n    ! Size of two body terms\n    twobody_size = nelements * nbasis2\n\n    ! Inverse of the three body cutoff distance\n    invcut = 1.0d0 / acut\n    ! Pre-calculate the three body decay\n    rdecay = decay(distance_matrix, invcut, natoms)\n\n    ! Allocate temporary\n    allocate(atom_rep(rep_size - twobody_size))\n    allocate(atom_grad(rep_size - twobody_size, natoms, 3))\n    allocate(a(3))\n    allocate(b(3))\n    allocate(c(3))\n    allocate(radial(nbasis3))\n    allocate(angular_base(nabasis))\n    allocate(angular(nabasis))\n    allocate(d_angular(nabasis))\n    allocate(d_angular_d_i(3))\n    allocate(d_angular_d_j(3))\n    allocate(d_angular_d_k(3))\n    allocate(d_radial(nbasis3))\n    allocate(d_radial_d_i(3))\n    allocate(d_radial_d_j(3))\n    allocate(d_radial_d_k(3))\n    allocate(d_ijdecay(3))\n    allocate(d_ikdecay(3))\n\n    ! This could probably be done more efficiently if it's a bottleneck\n    ! The order is a bit wobbly compared to the tensorflow implementation\n    !$OMP PARALLEL DO PRIVATE(atom_rep,atom_grad,a,b,c,radial,angular_base, &\n    !$OMP angular,d_angular,rij,n,rij2,invrij,invrij2,d_angular_d_i, &\n    !$OMP d_angular_d_j,d_angular_d_k,rik,m,rik2,invrik,invrik2,angle, &\n    !$OMP p,q,dot,d_radial,d_radial_d_i,d_radial_d_j,d_radial_d_k,s,z, &\n    !$OMP d_ijdecay,d_ikdecay) SCHEDULE(dynamic)\n    do i = 1, natoms\n        atom_rep = 0.0d0\n        atom_grad = 0.0d0\n        do j = 1, natoms - 1\n            if (i .eq. j) cycle\n            ! distance between atom i and j\n            rij = distance_matrix(i,j)\n            if (rij > acut) cycle\n            ! index of the element of atom j\n            n = element_types(j)\n            ! squared distance between atom i and j\n            rij2 = sq_distance_matrix(i,j)\n            ! inverse distance between atom i and j\n            invrij = inv_distance_matrix(i,j)\n            ! inverse squared distance between atom i and j\n            invrij2 = inv_sq_distance_matrix(i,j)\n            do k = j + 1, natoms\n                if (i .eq. k) cycle\n                ! distance between atom i and k\n                rik = distance_matrix(i,k)\n                if (rik > acut) cycle\n                ! index of the element of atom k\n                m = element_types(k)\n                ! squared distance between atom i and k\n                rik2 = sq_distance_matrix(i,k)\n                ! inverse distance between atom i and k\n                invrik = inv_distance_matrix(i,k)\n                ! inverse squared distance between atom i and k\n                invrik2 = inv_sq_distance_matrix(i,k)\n                ! coordinates of atoms j, i, k\n                a = coordinates(j,:)\n                b = coordinates(i,:)\n                c = coordinates(k,:)\n                ! angle between atom i, j and k, centered on i\n                angle = calc_angle(a,b,c)\n                ! part of the radial part of the 3body terms\n                radial = exp(-eta3*(0.5d0 * (rij+rik) - Rs3)**2)\n                ! used in the angular part of the 3body terms and in gradients\n                angular_base = ((1.0d0 + cos(angle - Ts)) * 0.5d0)\n                ! angular part of the 3body terms\n                angular = 2.0d0 * angular_base ** zeta\n                ! the lowest index of the elements of j,k\n                p = min(n,m) - 1\n                ! the highest index of the elements of j,k\n                q = max(n,m) - 1\n                ! Dot product between the vectors connecting atom i,j and i,k\n                dot = dot_product(a-b,c-b)\n                ! Part of the derivative of the angular basis functions wrt coordinates (dim(nabasis))\n                ! including decay\n                d_angular = (zeta * angular * sin(angle-Ts) * rdecay(i,j) * rdecay(i,k)) / &\n                    ! & (2.0d0 * sqrt(rij2 * rik2 - dot**2) * angular_base)\n                    & (2.0d0 * max(1d-10, sqrt(abs(rij2 * rik2 - dot**2)) * angular_base))\n                ! write(*,*) angular_base\n                ! Part of the derivative of the angular basis functions wrt atom j (dim(3))\n                d_angular_d_j = c - b + dot * ((b - a) * invrij2)\n                ! Part of the derivative of the angular basis functions wrt atom k (dim(3))\n                d_angular_d_k = a - b + dot * ((b - c) * invrik2)\n                ! Part of the derivative of the angular basis functions wrt atom i (dim(3))\n                d_angular_d_i = - (d_angular_d_j + d_angular_d_k)\n                ! Part of the derivative of the radial basis functions wrt coordinates (dim(nbasis3))\n                ! including decay\n                d_radial = radial * eta3 * (0.5d0 * (rij+rik) - Rs3) * rdecay(i,j) * rdecay(i,k)\n                ! Part of the derivative of the radial basis functions wrt atom j (dim(3))\n                d_radial_d_j = (b - a) * invrij\n                ! Part of the derivative of the radial basis functions wrt atom k (dim(3))\n                d_radial_d_k = (b - c) * invrik\n                ! Part of the derivative of the radial basis functions wrt atom i (dim(3))\n                d_radial_d_i = - (d_radial_d_j + d_radial_d_k)\n                ! Part of the derivative of the i,j decay functions wrt coordinates (dim(3))\n                d_ijdecay = - pi * (b - a) * sin(pi * rij * invcut) * 0.5d0 * invrij * invcut\n                ! Part of the derivative of the i,k decay functions wrt coordinates (dim(3))\n                d_ikdecay = - pi * (b - c) * sin(pi * rik * invcut) * 0.5d0 * invrik * invcut\n\n                ! Get index of where the contributions of atoms i,j,k should be added\n                s = nbasis3 * nabasis * (-(p * (p + 1))/2 + q + nelements * p) + 1\n                do l = 1, nbasis3\n                    ! Get index of where the contributions of atoms i,j,k should be added\n                    z = s + (l-1) * nabasis\n                    ! Add the contributions for atoms i,j,k\n                    atom_rep(z:z + nabasis - 1) = atom_rep(z:z + nabasis - 1) + angular * radial(l) * rdecay(i,j) * rdecay(i,k)\n                    do t = 1, 3\n                        ! Add up all gradient contributions wrt atom i\n                        atom_grad(z:z + nabasis - 1, i, t) = atom_grad(z:z + nabasis - 1, i, t) + &\n                            & d_angular * d_angular_d_i(t) * radial(l) + &\n                            & angular * d_radial(l) * d_radial_d_i(t) + &\n                            & angular * radial(l) * (d_ijdecay(t) * rdecay(i,k) + rdecay(i,j) * d_ikdecay(t))\n                        ! Add up all gradient contributions wrt atom j\n                        atom_grad(z:z + nabasis - 1, j, t) = atom_grad(z:z + nabasis - 1, j, t) + &\n                            & d_angular * d_angular_d_j(t) * radial(l) + &\n                            & angular * d_radial(l) * d_radial_d_j(t) - &\n                            & angular * radial(l) * d_ijdecay(t) * rdecay(i,k)\n                        ! Add up all gradient contributions wrt atom k\n                        atom_grad(z:z + nabasis - 1, k, t) = atom_grad(z:z + nabasis - 1, k, t) + &\n                            & d_angular * d_angular_d_k(t) * radial(l) + &\n                            & angular * d_radial(l) * d_radial_d_k(t) - &\n                            & angular * radial(l) * rdecay(i,j) * d_ikdecay(t) \n                    enddo\n                enddo\n            enddo\n        enddo\n        rep(i, twobody_size + 1:) = atom_rep\n        grad(i, twobody_size + 1:,:,:) = atom_grad\n    enddo\n    !$OMP END PARALLEL DO\n\n\n    deallocate(rdecay)\n    deallocate(element_types)\n    deallocate(distance_matrix)\n    deallocate(inv_distance_matrix)\n    deallocate(sq_distance_matrix)\n    deallocate(inv_sq_distance_matrix)\n    deallocate(atom_rep)\n    deallocate(atom_grad)\n    deallocate(a)\n    deallocate(b)\n    deallocate(c)\n    deallocate(radial)\n    deallocate(angular_base)\n    deallocate(angular)\n    deallocate(d_angular)\n    deallocate(d_angular_d_i)\n    deallocate(d_angular_d_j)\n    deallocate(d_angular_d_k)\n    deallocate(d_radial)\n    deallocate(d_radial_d_i)\n    deallocate(d_radial_d_j)\n    deallocate(d_radial_d_k)\n    deallocate(d_ijdecay)\n    deallocate(d_ikdecay)\n\n\nend subroutine fgenerate_acsf_and_gradients\n\n\nsubroutine fgenerate_fchl_acsf(coordinates, nuclear_charges, elements, &\n                          & Rs2, Rs3, Ts, eta2, eta3, zeta, rcut, acut, natoms, rep_size, &\n                          & two_body_decay, three_body_decay, three_body_weight, rep)\n\n    use acsf_utils, only: decay, calc_angle, calc_cos_angle\n\n    implicit none\n\n    double precision, intent(in), dimension(:, :) :: coordinates\n    integer, intent(in), dimension(:) :: nuclear_charges\n    integer, intent(in), dimension(:) :: elements\n    double precision, intent(in), dimension(:) :: Rs2\n    double precision, intent(in), dimension(:) :: Rs3\n    double precision, intent(in), dimension(:) :: Ts\n    double precision, intent(in) :: eta2\n    double precision, intent(in) :: eta3\n    double precision, intent(in) :: zeta\n    double precision, intent(in) :: rcut\n    double precision, intent(in) :: acut\n    integer, intent(in) :: natoms\n    integer, intent(in) :: rep_size\n    double precision, intent(in) :: two_body_decay\n    double precision, intent(in) :: three_body_decay\n    double precision, intent(in) :: three_body_weight\n\n    double precision, intent(out), dimension(natoms, rep_size) :: rep\n\n    integer :: i, j, k, l, n, m, o, p, q, s, z, nelements, nbasis2, nbasis3, nabasis\n    integer, allocatable, dimension(:) :: element_types\n    double precision :: rij, rik, angle, cos_1, cos_2, cos_3, invcut\n    ! double precision :: angle_1, angle_2, angle_3\n    double precision, allocatable, dimension(:) :: radial, angular, a, b, c\n    double precision, allocatable, dimension(:, :) :: distance_matrix, rdecay, rep3\n\n    double precision :: mu, sigma, ksi3\n\n    double precision, parameter :: pi = 4.0d0 * atan(1.0d0)\n\n\n    if (natoms /= size(nuclear_charges, dim=1)) then\n        write(*,*) \"ERROR: Atom Centered Symmetry Functions creation\"\n        write(*,*) natoms, \"coordinates, but\", &\n            & size(nuclear_charges, dim=1), \"atom_types!\"\n        stop\n    endif\n\n\n    ! number of element types\n    nelements = size(elements)\n    ! Allocate temporary\n    allocate(element_types(natoms))\n\n    ! Store element index of every atom\n    ! !$OMP PARALLEL DO\n    do i = 1, natoms\n        do j = 1, nelements\n            if (nuclear_charges(i) .eq. elements(j)) then\n                element_types(i) = j\n                continue\n            endif\n        enddo\n    enddo\n    ! !$OMP END PARALLEL DO\n\n\n    ! Get distance matrix\n    ! Allocate temporary\n    allocate(distance_matrix(natoms, natoms))\n    distance_matrix = 0.0d0\n\n\n    !  !$OMP PARALLEL DO PRIVATE(rij)\n    do i = 1, natoms\n        do j = i+1, natoms\n            rij = norm2(coordinates(j,:) - coordinates(i,:))\n            distance_matrix(i, j) = rij\n            distance_matrix(j, i) = rij\n        enddo\n    enddo\n    ! !$OMP END PARALLEL DO\n\n    ! number of basis functions in the two body term\n    nbasis2 = size(Rs2)\n\n    ! Inverse of the two body cutoff\n    invcut = 1.0d0 / rcut\n\n    ! pre-calculate the radial decay in the two body terms\n    rdecay = decay(distance_matrix, invcut, natoms)\n\n    ! Allocate temporary\n    allocate(radial(nbasis2))\n\n    radial = 0.0d0\n    ! !$OMP PARALLEL DO PRIVATE(n,m,rij,radial) REDUCTION(+:rep)\n    do i = 1, natoms\n        ! index of the element of atom i\n        m = element_types(i)\n        do j = i + 1, natoms\n            ! index of the element of atom j\n            n = element_types(j)\n            ! distance between atoms i and j\n            rij = distance_matrix(i,j)\n            if (rij <= rcut) then\n\n                ! two body term of the representation\n                mu    = log(rij / sqrt(1.0d0 + eta2  / rij**2))\n                sigma = sqrt(log(1.0d0 + eta2  / rij**2))\n                radial(:) = 0.0d0\n\n                do k = 1, nbasis2 \n                   radial(k) = 1.0d0/(sigma* sqrt(2.0d0*pi) * Rs2(k)) * rdecay(i,j) &\n                              & * exp( - (log(Rs2(k)) - mu)**2 / (2.0d0 * sigma**2) ) / rij**two_body_decay\n                enddo\n\n                rep(i, (n-1)*nbasis2 + 1:n*nbasis2) = rep(i, (n-1)*nbasis2 + 1:n*nbasis2) + radial\n                rep(j, (m-1)*nbasis2 + 1:m*nbasis2) = rep(j, (m-1)*nbasis2 + 1:m*nbasis2) + radial\n            endif\n        enddo\n    enddo\n    ! !$OMP END PARALLEL DO\n\n    deallocate(radial)\n\n    ! number of radial basis functions in the three body term\n    nbasis3 = size(Rs3)\n    ! number of radial basis functions in the three body term\n    nabasis = size(Ts)\n\n    ! Inverse of the three body cutoff\n    invcut = 1.0d0 / acut\n    ! pre-calculate the radial decay in the three body terms\n    rdecay = decay(distance_matrix, invcut, natoms)\n\n    ! Allocate temporary\n    allocate(rep3(natoms,rep_size))\n    allocate(a(3))\n    allocate(b(3))\n    allocate(c(3))\n    allocate(radial(nbasis3))\n    allocate(angular(nabasis))\n\n    rep3 = 0.0d0\n\n    ! This could probably be done more efficiently if it's a bottleneck\n    ! Also the order is a bit wobbly compared to the tensorflow implementation\n    ! !$OMP PARALLEL DO PRIVATE(rij, n, rik, m, a, b, c, angle, radial, angular, &\n    ! !$OMP cos_1, cos_2, cos_3, mu, sigma, o, ksi3, &\n    ! !$OMP p, q, s, z) REDUCTION(+:rep3) COLLAPSE(2) SCHEDULE(dynamic)\n    do i = 1, natoms\n        do j = 1, natoms - 1\n            if (i .eq. j) cycle\n            ! distance between atoms i and j\n            rij = distance_matrix(i,j)\n            if (rij > acut)  cycle\n            ! index of the element of atom j\n            n = element_types(j)\n            do k = j + 1, natoms\n                if (i .eq. k) cycle\n                if (j .eq. k) cycle\n                ! distance between atoms i and k\n                rik = distance_matrix(i,k)\n                if (rik > acut) cycle\n                ! index of the element of atom k\n                m = element_types(k)\n                ! coordinates of atoms j, i, k\n                a = coordinates(j,:)\n                b = coordinates(i,:)\n                c = coordinates(k,:)\n                ! angle between atoms i, j and k centered on i\n                angle   = calc_angle(a,b,c)\n                cos_1 = calc_cos_angle(a,b,c)\n                cos_2 = calc_cos_angle(a,c,b)\n                cos_3 = calc_cos_angle(b,a,c)\n\n                ! The radial part of the three body terms including decay\n                radial = exp(-eta3*(0.5d0 * (rij+rik) - Rs3)**2) * rdecay(i,j) * rdecay(i,k)\n               \n                ksi3 = (1.0d0 + 3.0d0 * cos_1 * cos_2 * cos_3) &\n                     & / (distance_matrix(i,k) * distance_matrix(i,j) * distance_matrix(j,k) &\n                 & )**three_body_decay * three_body_weight\n\n                angular = 0.0d0 \n                do l = 1, nabasis/2\n\n                    o = l*2-1\n                    angular(2*l-1) = angular(2*l-1) + 2*cos(o * angle) &\n                        & * exp(-(zeta * o)**2 /2)\n                    \n                    angular(2*l) = angular(2*l) + 2*sin(o * angle) &\n                        & * exp(-(zeta * o)**2 /2)\n\n                enddo\n                \n                ! The lowest of the element indices for atoms j and k\n                p = min(n,m) - 1\n                ! The highest of the element indices for atoms j and k\n                q = max(n,m) - 1\n                ! calculate the indices that the three body terms should be added to\n                s = nelements * nbasis2 + nbasis3 * nabasis * (-(p * (p + 1))/2 + q + nelements * p) + 1\n\n                do l = 1, nbasis3\n                    ! calculate the indices that the three body terms should be added to\n                    z = s + (l-1) * nabasis\n                    ! Add the contributions from atoms i,j and k\n                    rep3(i, z:z + nabasis - 1) = rep3(i, z:z + nabasis - 1) + angular * radial(l) * ksi3\n                enddo\n            enddo\n        enddo\n    enddo\n    ! !$OMP END PARALLEL DO\n\n    rep = rep + rep3\n\n    deallocate(element_types)\n    deallocate(rdecay)\n    deallocate(distance_matrix)\n    deallocate(rep3)\n    deallocate(a)\n    deallocate(b)\n    deallocate(c)\n    deallocate(radial)\n    deallocate(angular)\n\nend subroutine fgenerate_fchl_acsf\n\nsubroutine fgenerate_fchl_acsf_and_gradients(coordinates, nuclear_charges, elements, &\n                    & Rs2, Rs3, Ts, eta2, eta3, zeta, rcut, acut, natoms, rep_size, &\n                    & two_body_decay, three_body_decay, three_body_weight, rep, grad)\n\n    use acsf_utils, only: decay, calc_angle, calc_cos_angle\n\n    implicit none\n\n    double precision, intent(in), dimension(:, :) :: coordinates\n    integer, intent(in), dimension(:) :: nuclear_charges\n    integer, intent(in), dimension(:) :: elements\n    double precision, intent(in), dimension(:) :: Rs2\n    double precision, intent(in), dimension(:) :: Rs3\n    double precision, intent(in), dimension(:) :: Ts\n    double precision, intent(in) :: eta2\n    double precision, intent(in) :: eta3\n    double precision, intent(in) :: zeta\n    double precision, intent(in) :: rcut\n    double precision, intent(in) :: acut\n    \n    double precision, intent(in) :: two_body_decay\n    double precision, intent(in) :: three_body_decay\n    double precision, intent(in) :: three_body_weight\n\n    double precision :: mu, sigma, dx, exp_s2, scaling, dscal, ddecay\n    double precision :: cos_i, cos_j, cos_k\n    double precision, allocatable, dimension(:) :: exp_ln\n    double precision, allocatable, dimension(:) :: log_Rs2\n\n    integer, intent(in) :: natoms\n    integer, intent(in) :: rep_size\n    double precision, intent(out), dimension(natoms, rep_size) :: rep\n    double precision, intent(out), dimension(natoms, rep_size, natoms, 3) :: grad\n\n    integer :: i, j, k, l, m, n,  p, q, s, t, z, nelements, nbasis2, nbasis3, nabasis, twobody_size\n    integer, allocatable, dimension(:) :: element_types\n    double precision :: rij, rik, angle, dot, rij2, rik2, invrij, invrik, invrij2, invrik2, invcut\n    double precision, allocatable, dimension(:) :: radial_base, radial, angular, a, b, c, atom_rep\n    double precision, allocatable, dimension(:) :: angular_base, d_radial, d_radial_d_i\n    double precision, allocatable, dimension(:) :: d_radial_d_j, d_radial_d_k, d_ijdecay, d_ikdecay\n    double precision, allocatable, dimension(:) :: d_angular, part, radial_part\n    double precision, allocatable, dimension(:) :: d_angular_d_i, d_angular_d_j, d_angular_d_k\n    double precision, allocatable, dimension(:, :) :: distance_matrix, rdecay, sq_distance_matrix\n    double precision, allocatable, dimension(:, :) :: inv_distance_matrix, inv_sq_distance_matrix\n    double precision, allocatable, dimension(:, :, :) :: atom_grad\n\n    double precision :: atm, atm_i, atm_j, atm_k\n    double precision :: invrjk, invr_atm, vi, vj, vk\n    double precision, allocatable, dimension(:) :: d_atm_i, d_atm_j, d_atm_k\n    double precision, allocatable, dimension(:) :: d_atm_ii, d_atm_ji, d_atm_ki\n    double precision, allocatable, dimension(:) :: d_atm_ij, d_atm_jj, d_atm_kj\n    double precision, allocatable, dimension(:) :: d_atm_ik, d_atm_jk, d_atm_kk\n    double precision, allocatable, dimension(:) :: d_atm_i2, d_atm_j2, d_atm_k2\n    double precision, allocatable, dimension(:) :: d_atm_i3, d_atm_j3, d_atm_k3\n    double precision, allocatable, dimension(:) :: d_atm_extra_i, d_atm_extra_j, d_atm_extra_k\n\n    double precision, parameter :: pi = 4.0d0 * atan(1.0d0)\n\n    if (natoms /= size(nuclear_charges, dim=1)) then\n        write(*,*) \"ERROR: Atom Centered Symmetry Functions creation\"\n        write(*,*) natoms, \"coordinates, but\", &\n            & size(nuclear_charges, dim=1), \"atom_types!\"\n        stop\n    endif\n\n\n    ! Number of unique elements\n    nelements = size(elements)\n    ! Allocate temporary\n    allocate(element_types(natoms))\n\n    ! Store element index of every atom\n    ! !$OMP PARALLEL DO\n    do i = 1, natoms\n        do j = 1, nelements\n            if (nuclear_charges(i) .eq. elements(j)) then\n                element_types(i) = j\n                continue\n            endif\n        enddo\n    enddo\n    ! !$OMP END PARALLEL DO\n\n\n\n    ! Get distance matrix\n    ! Allocate temporary\n    allocate(distance_matrix(natoms, natoms))\n    allocate(sq_distance_matrix(natoms, natoms))\n    allocate(inv_distance_matrix(natoms, natoms))\n    allocate(inv_sq_distance_matrix(natoms, natoms))\n    distance_matrix = 0.0d0\n    sq_distance_matrix = 0.0d0\n    inv_distance_matrix = 0.0d0\n    inv_sq_distance_matrix = 0.0d0\n\n\n    ! !$OMP PARALLEL DO PRIVATE(rij,rij2,invrij,invrij2) SCHEDULE(dynamic)\n    do i = 1, natoms\n        do j = i+1, natoms\n            rij = norm2(coordinates(j,:) - coordinates(i,:))\n            distance_matrix(i, j) = rij\n            distance_matrix(j, i) = rij\n            rij2 = rij * rij\n            sq_distance_matrix(i, j) = rij2\n            sq_distance_matrix(j, i) = rij2\n            invrij = 1.0d0 / rij\n            inv_distance_matrix(i, j) = invrij\n            inv_distance_matrix(j, i) = invrij\n            invrij2 = invrij * invrij\n            inv_sq_distance_matrix(i, j) = invrij2\n            inv_sq_distance_matrix(j, i) = invrij2\n        enddo\n    enddo\n    ! !$OMP END PARALLEL DO\n\n\n    ! Number of two body basis functions\n    nbasis2 = size(Rs2)\n\n    ! Inverse of the two body cutoff distance\n    invcut = 1.0d0 / rcut\n    ! Pre-calculate the two body decay\n    rdecay = decay(distance_matrix, invcut, natoms)\n\n    ! Allocate temporary\n    allocate(radial_base(nbasis2))\n    allocate(radial(nbasis2))\n    allocate(radial_part(nbasis2))\n    allocate(part(nbasis2))\n    allocate(exp_ln(nbasis2))\n    allocate(log_Rs2(nbasis2))\n\n    grad =0.0d0\n    rep = 0.0d0\n\n    log_Rs2(:) = log(Rs2(:))\n\n    ! !$OMP PARALLEL DO PRIVATE(m,n,rij,invrij,radial_base,radial,radial_part,part) REDUCTION(+:rep,grad) &\n    ! !$OMP SCHEDULE(dynamic)\n    do i = 1, natoms\n        ! The element index of atom i\n        m = element_types(i)\n        do j = i + 1, natoms\n            ! The element index of atom j\n            n = element_types(j)\n            ! Distance between atoms i and j\n            rij = distance_matrix(i,j)\n            if (rij <= rcut) then\n                invrij = inv_distance_matrix(i,j)\n\n                mu    = log(rij / sqrt(1.0d0 + eta2  * inv_sq_distance_matrix(i, j)))\n                sigma = sqrt(log(1.0d0 + eta2  * inv_sq_distance_matrix(i, j)))\n                exp_s2 = exp(sigma**2)\n                exp_ln = exp(-(log_Rs2(:) - mu)**2 / sigma**2 * 0.5d0) * sqrt(2.0d0)\n                \n                scaling = 1.0d0 / rij**two_body_decay\n\n\n                radial_base(:) = 1.0d0/(sigma* sqrt(2.0d0*pi) * Rs2(:)) * exp(-(log_Rs2(:) - mu)**2 / (2.0d0 * sigma**2))\n\n                radial(:) = radial_base(:) * scaling * rdecay(i,j) \n                \n                rep(i, (n-1)*nbasis2 + 1:n*nbasis2) = rep(i, (n-1)*nbasis2 + 1:n*nbasis2) + radial\n                rep(j, (m-1)*nbasis2 + 1:m*nbasis2) = rep(j, (m-1)*nbasis2 + 1:m*nbasis2) + radial\n\n\n                do k = 1, 3\n\n                    dx = -(coordinates(i,k) - coordinates(j,k))\n                    \n                    part(:) = ((log_Rs2(:) - mu) * (-dx *(rij**2 * exp_s2 + eta2) / (rij * sqrt(exp_s2))**3) &\n                        &* sqrt(exp_s2) / (sigma**2 * rij) + (log_Rs2(:) - mu) ** 2 * eta2 * dx / &\n                        &(sigma**4 * rij**4 * exp_s2)) * exp_ln / (Rs2(:) * sigma  * sqrt(pi) * 2) &\n                        &- exp_ln  * eta2 * dx / (Rs2(:) * sigma**3 *sqrt(pi) * rij**4 * exp_s2 * 2.0d0)\n\n                    dscal = two_body_decay * dx / rij**(two_body_decay+2.0d0)\n                    ddecay = dx * 0.5d0 * pi * sin(pi*rij * invcut) * invcut * invrij\n\n                    part(:) = part(:) * scaling * rdecay(i,j) + radial_base(:) * dscal * rdecay(i,j) &\n                        & + radial_base(:) * scaling * ddecay\n\n                    ! The gradients wrt coordinates\n                    grad(i, (n-1)*nbasis2 + 1:n*nbasis2, i, k) = grad(i, (n-1)*nbasis2 + 1:n*nbasis2, i, k) + part\n                    grad(i, (n-1)*nbasis2 + 1:n*nbasis2, j, k) = grad(i, (n-1)*nbasis2 + 1:n*nbasis2, j, k) - part\n                    grad(j, (m-1)*nbasis2 + 1:m*nbasis2, j, k) = grad(j, (m-1)*nbasis2 + 1:m*nbasis2, j, k) - part\n                    grad(j, (m-1)*nbasis2 + 1:m*nbasis2, i, k) = grad(j, (m-1)*nbasis2 + 1:m*nbasis2, i, k) + part\n\n                enddo\n            endif\n        enddo\n    enddo\n    ! !$OMP END PARALLEL DO\n\n    deallocate(radial_base)\n    deallocate(radial)\n    deallocate(radial_part)\n    deallocate(part)\n\n\n    ! Number of radial basis functions in the three body term\n    nbasis3 = size(Rs3)\n    ! Number of angular basis functions in the three body term\n    nabasis = size(Ts)\n    ! Size of two body terms\n    twobody_size = nelements * nbasis2\n\n    ! Inverse of the three body cutoff distance\n    invcut = 1.0d0 / acut\n    ! Pre-calculate the three body decay\n    rdecay = decay(distance_matrix, invcut, natoms)\n\n    ! Allocate temporary\n    allocate(atom_rep(rep_size - twobody_size))\n    allocate(atom_grad(rep_size - twobody_size, natoms, 3))\n    allocate(a(3))\n    allocate(b(3))\n    allocate(c(3))\n    allocate(radial(nbasis3))\n    allocate(radial_base(nbasis3))\n    allocate(angular_base(nabasis))\n    allocate(angular(nabasis))\n    allocate(d_angular(nabasis))\n    allocate(d_angular_d_i(3))\n    allocate(d_angular_d_j(3))\n    allocate(d_angular_d_k(3))\n    allocate(d_radial(nbasis3))\n    allocate(d_radial_d_i(3))\n    allocate(d_radial_d_j(3))\n    allocate(d_radial_d_k(3))\n    allocate(d_ijdecay(3))\n    allocate(d_ikdecay(3))\n\n    allocate(d_atm_i(3))\n    allocate(d_atm_j(3))\n    allocate(d_atm_k(3))\n    allocate(d_atm_ii(3))\n    allocate(d_atm_ij(3))\n    allocate(d_atm_ik(3))\n    allocate(d_atm_ji(3))\n    allocate(d_atm_jj(3))\n    allocate(d_atm_jk(3))\n    allocate(d_atm_ki(3))\n    allocate(d_atm_kj(3))\n    allocate(d_atm_kk(3))\n    allocate(d_atm_i2(3))\n    allocate(d_atm_j2(3))\n    allocate(d_atm_k2(3))\n    allocate(d_atm_i3(3))\n    allocate(d_atm_j3(3))\n    allocate(d_atm_k3(3))\n    allocate(d_atm_extra_i(3))\n    allocate(d_atm_extra_j(3))\n    allocate(d_atm_extra_k(3))\n\n    ! ! This could probably be done more efficiently if it's a bottleneck\n    ! ! The order is a bit wobbly compared to the tensorflow implementation\n    ! !$OMP PARALLEL DO PRIVATE(atom_rep,atom_grad,a,b,c,radial,angular_base, &\n    ! !$OMP angular,d_angular,rij,n,rij2,invrij,invrij2,d_angular_d_i, &\n    ! !$OMP d_angular_d_j,d_angular_d_k,rik,m,rik2,invrik,invrik2,angle, &\n    ! !$OMP p,q,dot,d_radial,d_radial_d_i,d_radial_d_j,d_radial_d_k,s,z, &\n    ! !$OMP d_ijdecay,d_ikdecay) SCHEDULE(dynamic)\n    do i = 1, natoms\n        atom_rep = 0.0d0\n        atom_grad = 0.0d0\n        do j = 1, natoms - 1\n            if (i .eq. j) cycle\n            ! distance between atom i and j\n            rij = distance_matrix(i,j)\n            if (rij > acut) cycle\n            ! index of the element of atom j\n            n = element_types(j)\n            ! squared distance between atom i and j\n            rij2 = sq_distance_matrix(i,j)\n            ! inverse distance between atom i and j\n            invrij = inv_distance_matrix(i,j)\n            ! inverse squared distance between atom i and j\n            invrij2 = inv_sq_distance_matrix(i,j)\n            do k = j + 1, natoms\n                if (i .eq. k) cycle\n                ! distance between atom i and k\n                rik = distance_matrix(i,k)\n                if (rik > acut) cycle\n                ! index of the element of atom k\n                m = element_types(k)\n                ! squared distance between atom i and k\n                rik2 = sq_distance_matrix(i,k)\n                ! inverse distance between atom i and k\n                invrik = inv_distance_matrix(i,k)\n                ! inverse distance between atom j and k\n                invrjk = inv_distance_matrix(j,k)\n                ! inverse squared distance between atom i and k\n                invrik2 = inv_sq_distance_matrix(i,k)\n                ! coordinates of atoms j, i, k\n                a = coordinates(j,:)\n                b = coordinates(i,:)\n                c = coordinates(k,:)\n                ! angle between atom i, j and k, centered on i\n                angle = calc_angle(a,b,c)\n                cos_i = calc_cos_angle(a,b,c)\n                cos_k = calc_cos_angle(a,c,b)\n                cos_j = calc_cos_angle(b,a,c)\n                \n                ! part of the radial part of the 3body terms\n                radial_base(:) = exp(-eta3*(0.5d0 * (rij+rik) - Rs3(:))**2)\n                radial(:) = radial_base(:) ! * scaling\n\n                p = min(n,m) - 1\n                ! the highest index of the elements of j,k\n                q = max(n,m) - 1\n                ! Dot product between the vectors connecting atom i,j and i,k\n                dot = dot_product(a-b,c-b)\n                \n                angular(1)   =  exp(-(zeta**2)*0.5d0) * 2 * cos(angle)\n                angular(2)   =  exp(-(zeta**2)*0.5d0) * 2 * sin(angle)\n\n                d_angular(1) =  exp(-(zeta**2)*0.5d0) * 2 * sin(angle) / sqrt(max(1d-10, rij2 * rik2 - dot**2))\n                d_angular(2) = -exp(-(zeta**2)*0.5d0) * 2 * cos(angle) / sqrt(max(1d-10, rij2 * rik2 - dot**2))\n\n                ! Part of the derivative of the angular basis functions wrt atom j (dim(3))\n                d_angular_d_j = c - b + dot * ((b - a) * invrij2)\n                ! Part of the derivative of the angular basis functions wrt atom k (dim(3))\n                d_angular_d_k = a - b + dot * ((b - c) * invrik2)\n                ! Part of the derivative of the angular basis functions wrt atom i (dim(3))\n                d_angular_d_i = - (d_angular_d_j + d_angular_d_k)\n\n                ! Part of the derivative of the radial basis functions wrt coordinates (dim(nbasis3))\n                ! including decay\n                d_radial = radial * eta3 * (0.5d0 * (rij+rik) - Rs3) ! * rdecay(i,j) * rdecay(i,k)\n                ! Part of the derivative of the radial basis functions wrt atom j (dim(3))\n                d_radial_d_j = (b - a) * invrij\n                ! Part of the derivative of the radial basis functions wrt atom k (dim(3))\n                d_radial_d_k = (b - c) * invrik\n                ! Part of the derivative of the radial basis functions wrt atom i (dim(3))\n                d_radial_d_i = - (d_radial_d_j + d_radial_d_k)\n\n                ! Part of the derivative of the i,j decay functions wrt coordinates (dim(3))\n                d_ijdecay = - pi * (b - a) * sin(pi * rij * invcut) * 0.5d0 * invrij * invcut\n                ! Part of the derivative of the i,k decay functions wrt coordinates (dim(3))\n                d_ikdecay = - pi * (b - c) * sin(pi * rik * invcut) * 0.5d0 * invrik * invcut\n               \n                invr_atm = (invrij * invrjk *invrik)**three_body_decay\n\n                ! Axilrod-Teller-Muto term\n                atm = (1.0d0 + 3.0d0 * cos_i * cos_j * cos_k) * invr_atm * three_body_weight\n\n                atm_i = (3.0d0 * cos_j * cos_k) * invr_atm * invrij * invrik\n                atm_j = (3.0d0 * cos_k * cos_i) * invr_atm * invrij * invrjk\n                atm_k = (3.0d0 * cos_i * cos_j) * invr_atm * invrjk * invrik\n               \n                vi = dot_product(a-b,c-b)\n                vj = dot_product(c-a,b-a)\n                vk = dot_product(b-c,a-c)\n                \n                d_atm_ii(:) = 2 * b - a - c - vi * ((b-a)*invrij**2 + (b-c)*invrik**2)\n                d_atm_ij(:) = c - a - vj * (b-a)*invrij**2\n                d_atm_ik(:) = a - c - vk * (b-c)*invrik**2\n                \n                d_atm_ji(:) = c - b - vi * (a-b)*invrij**2\n                d_atm_jj(:) = 2 * a - b - c - vj * ((a-b)*invrij**2 + (a-c)*invrjk**2)\n                d_atm_jk(:) = b - c - vk * (a-c)*invrjk**2\n\n                d_atm_ki(:) = a - b - vi * (c-b)*invrik**2\n                d_atm_kj(:) = b - a - vj * (c-a)*invrjk**2\n                d_atm_kk(:) = 2 * c - a - b - vk * ((c-a)*invrjk**2 + (c-b)*invrik**2)\n\n                d_atm_extra_i(:) = ((a-b)*invrij**2 + (c-b)*invrik**2) * atm * three_body_decay / three_body_weight\n                d_atm_extra_j(:) = ((b-a)*invrij**2 + (c-a)*invrjk**2) * atm * three_body_decay / three_body_weight\n                d_atm_extra_k(:) = ((a-c)*invrjk**2 + (b-c)*invrik**2) * atm * three_body_decay / three_body_weight\n\n                ! Get index of where the contributions of atoms i,j,k should be added\n                s = nbasis3 * nabasis * (-(p * (p + 1))/2 + q + nelements * p) + 1\n\n                do l = 1, nbasis3\n\n                    ! Get index of where the contributions of atoms i,j,k should be added\n                    z = s + (l-1) * nabasis\n\n                    ! Add the contributions for atoms i,j,k\n                    atom_rep(z:z + nabasis - 1) = atom_rep(z:z + nabasis - 1) &\n                        & + angular * radial(l) * atm * rdecay(i,j) * rdecay(i,k)\n\n                    do t = 1, 3\n                        \n                        ! Add up all gradient contributions wrt atom i\n                        atom_grad(z:z + nabasis - 1, i, t) = atom_grad(z:z + nabasis - 1, i, t) + &\n                            & d_angular * d_angular_d_i(t) * radial(l) * atm * rdecay(i,j) * rdecay(i,k) + &\n                            & angular * d_radial(l) * d_radial_d_i(t) * atm * rdecay(i,j) * rdecay(i,k) + &\n                            & angular * radial(l) * (atm_i * d_atm_ii(t) + atm_j * d_atm_ij(t) &\n                            & + atm_k * d_atm_ik(t) + d_atm_extra_i(t)) * three_body_weight * rdecay(i,j) * rdecay(i,k) + &\n                            & angular * radial(l) * (d_ijdecay(t) * rdecay(i,k) + rdecay(i,j) * d_ikdecay(t)) * atm\n\n                        ! Add up all gradient contributions wrt atom j\n                        atom_grad(z:z + nabasis - 1, j, t) = atom_grad(z:z + nabasis - 1, j, t) + &\n                            & d_angular * d_angular_d_j(t) * radial(l) * atm * rdecay(i,j) * rdecay(i,k) + &\n                            & angular * d_radial(l) * d_radial_d_j(t) * atm * rdecay(i,j) * rdecay(i,k) + &\n                            & angular * radial(l) * (atm_i * d_atm_ji(t) + atm_j * d_atm_jj(t) &\n                            & + atm_k * d_atm_jk(t) + d_atm_extra_j(t)) * three_body_weight * rdecay(i,j) * rdecay(i,k) - &\n                            & angular * radial(l) * d_ijdecay(t) * rdecay(i,k) * atm\n\n                        ! Add up all gradient contributions wrt atom k\n                        atom_grad(z:z + nabasis - 1, k, t) = atom_grad(z:z + nabasis - 1, k, t) + &\n                            & d_angular * d_angular_d_k(t) * radial(l) * atm * rdecay(i,j) * rdecay(i,k) + &\n                            & angular * d_radial(l) * d_radial_d_k(t) * atm * rdecay(i,j) * rdecay(i,k) + &\n                            & angular * radial(l) * (atm_i * d_atm_ki(t) + atm_j * d_atm_kj(t) &\n                            & + atm_k * d_atm_kk(t) + d_atm_extra_k(t)) * three_body_weight * rdecay(i,j) * rdecay(i,k) - &\n                            & angular * radial(l) * rdecay(i,j) * d_ikdecay(t) * atm\n                    \n                    enddo\n                enddo\n            enddo\n        enddo\n        rep(i, twobody_size + 1:) = rep(i, twobody_size + 1:) + atom_rep\n        grad(i, twobody_size + 1:,:,:) = grad(i, twobody_size + 1:,:,:) + atom_grad\n    enddo\n    ! !$OMP END PARALLEL DO\n\n    deallocate(rdecay)\n    deallocate(element_types)\n    deallocate(distance_matrix)\n    deallocate(inv_distance_matrix)\n    deallocate(sq_distance_matrix)\n    deallocate(inv_sq_distance_matrix)\n    deallocate(atom_rep)\n    deallocate(atom_grad)\n    deallocate(a)\n    deallocate(b)\n    deallocate(c)\n    deallocate(radial)\n    deallocate(angular_base)\n    deallocate(angular)\n    deallocate(d_angular)\n    deallocate(d_angular_d_i)\n    deallocate(d_angular_d_j)\n    deallocate(d_angular_d_k)\n    deallocate(d_radial)\n    deallocate(d_radial_d_i)\n    deallocate(d_radial_d_j)\n    deallocate(d_radial_d_k)\n    deallocate(d_ijdecay)\n    deallocate(d_ikdecay)\n\n\nend subroutine fgenerate_fchl_acsf_and_gradients\n"
  },
  {
    "path": "qml/representations/frepresentations.f90",
    "content": "! MIT License\n!\n! Copyright (c) 2016-2017 Anders Steen Christensen, Lars Andersen Bratholm\n!\n! Permission is hereby granted, free of charge, to any person obtaining a copy\n! of this software and associated documentation files (the \"Software\"), to deal\n! in the Software without restriction, including without limitation the rights\n! to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n! copies of the Software, and to permit persons to whom the Software is\n! furnished to do so, subject to the following conditions:\n!\n! The above copyright notice and this permission notice shall be included in all\n! copies or substantial portions of the Software.\n!\n! THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n! IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n! FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n! AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n! LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n! OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n! SOFTWARE.\n\nmodule representations\n\n    implicit none\n\ncontains\n\nsubroutine get_indices(natoms, nuclear_charges, type1, n, type1_indices)\n    integer, intent(in) :: natoms\n    integer, intent(in) :: type1\n    integer, dimension(:), intent(in) :: nuclear_charges\n\n    integer, intent(inout) :: n\n    integer, dimension(:), intent(out) :: type1_indices\n    integer :: j\n\n    do j = 1, natoms\n        if (nuclear_charges(j) == type1) then\n            n = n + 1\n            type1_indices(n) = j\n        endif\n    enddo\n\nend subroutine get_indices\n\nend module representations\n\nsubroutine fgenerate_coulomb_matrix(atomic_charges, coordinates, nmax, cm)\n\n    implicit none\n\n    double precision, dimension(:), intent(in) :: atomic_charges\n    double precision, dimension(:,:), intent(in) :: coordinates\n\n    integer, intent(in) :: nmax\n\n    double precision, dimension(((nmax + 1) * nmax) / 2), intent(out):: cm\n\n    double precision, allocatable, dimension(:) :: row_norms\n    double precision :: pair_norm\n    double precision :: huge_double\n\n    integer, allocatable, dimension(:) :: sorted_atoms\n\n    double precision, allocatable, dimension(:,:) :: pair_distance_matrix\n\n    integer :: i, j, m, n, idx\n    integer :: natoms\n\n    if (size(coordinates, dim=1) /= size(atomic_charges, dim=1)) then\n        write(*,*) \"ERROR: Coulomb matrix generation\"\n        write(*,*) size(coordinates, dim=1), \"coordinates, but\", &\n            & size(atomic_charges, dim=1), \"atom_types!\"\n        stop\n    else\n        natoms = size(atomic_charges, dim=1)\n    endif\n\n    ! Allocate temporary\n    allocate(pair_distance_matrix(natoms,natoms))\n    allocate(row_norms(natoms))\n    allocate(sorted_atoms(natoms))\n\n    huge_double = huge(row_norms(1))\n\n    ! Calculate row-2-norms and store pair-distances in pair_distance_matrix\n    row_norms = 0.0d0\n\n    !$OMP PARALLEL DO PRIVATE(pair_norm) REDUCTION(+:row_norms)\n    do i = 1, natoms\n        pair_norm = 0.5d0 * atomic_charges(i) ** 2.4d0\n        row_norms(i) = row_norms(i) + pair_norm * pair_norm\n        pair_distance_matrix(i, i) = pair_norm\n    enddo\n    !$OMP END PARALLEL DO\n\n    !$OMP PARALLEL DO PRIVATE(pair_norm) REDUCTION(+:row_norms)\n    do i = 1, natoms\n        do j = i+1, natoms\n            pair_norm = atomic_charges(i) * atomic_charges(j) &\n                & / sqrt(sum((coordinates(j,:) - coordinates(i,:))**2))\n\n            pair_distance_matrix(i, j) = pair_norm\n            pair_distance_matrix(j, i) = pair_norm\n            pair_norm = pair_norm * pair_norm\n            row_norms(j) = row_norms(j) + pair_norm\n            row_norms(i) = row_norms(i) + pair_norm\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    !Generate sorted list of atom ids by row_norms - not really (easily) parallelizable\n    do i = 1, natoms\n        j = minloc(row_norms, dim=1)\n        sorted_atoms(natoms - i + 1) = j\n        row_norms(j) = huge_double\n    enddo\n\n    ! Fill coulomb matrix according to sorted row-2-norms\n    cm = 0.0d0\n    !$OMP PARALLEL DO PRIVATE(idx, i, j)\n    do m = 1, natoms\n        i = sorted_atoms(m)\n        idx = (m*m+m)/2 - m\n        do n = 1, m\n            j = sorted_atoms(n)\n            cm(idx+n) = pair_distance_matrix(i, j)\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    ! Clean up\n    deallocate(pair_distance_matrix)\n    deallocate(row_norms)\n    deallocate(sorted_atoms)\nend subroutine fgenerate_coulomb_matrix\n\nsubroutine fgenerate_unsorted_coulomb_matrix(atomic_charges, coordinates, nmax, cm)\n\n    implicit none\n\n    double precision, dimension(:), intent(in) :: atomic_charges\n    double precision, dimension(:,:), intent(in) :: coordinates\n\n    integer, intent(in) :: nmax\n\n    double precision, dimension(((nmax + 1) * nmax) / 2), intent(out):: cm\n\n    double precision :: pair_norm\n\n    double precision, allocatable, dimension(:,:) :: pair_distance_matrix\n\n    integer :: i, j, m, n, idx\n    integer :: natoms\n\n    if (size(coordinates, dim=1) /= size(atomic_charges, dim=1)) then\n        write(*,*) \"ERROR: Coulomb matrix generation\"\n        write(*,*) size(coordinates, dim=1), \"coordinates, but\", &\n            & size(atomic_charges, dim=1), \"atom_types!\"\n        stop\n    else\n        natoms = size(atomic_charges, dim=1)\n    endif\n\n    ! Allocate temporary\n    allocate(pair_distance_matrix(natoms,natoms))\n\n    !$OMP PARALLEL DO PRIVATE(pair_norm)\n    do i = 1, natoms\n        pair_norm = 0.5d0 * atomic_charges(i) ** 2.4d0\n        pair_distance_matrix(i, i) = pair_norm\n    enddo\n    !$OMP END PARALLEL DO\n\n    !$OMP PARALLEL DO PRIVATE(pair_norm)\n    do i = 1, natoms\n        do j = i+1, natoms\n            pair_norm = atomic_charges(i) * atomic_charges(j) &\n                & / sqrt(sum((coordinates(j,:) - coordinates(i,:))**2))\n\n            pair_distance_matrix(i, j) = pair_norm\n            pair_distance_matrix(j, i) = pair_norm\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n\n    cm = 0.0d0\n    !$OMP PARALLEL DO PRIVATE(idx)\n    do m = 1, natoms\n        idx = (m*m+m)/2 - m\n        do n = 1, m\n            cm(idx+n) = pair_distance_matrix(m, n)\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    ! Clean up\n    deallocate(pair_distance_matrix)\n\nend subroutine fgenerate_unsorted_coulomb_matrix\n\nsubroutine fgenerate_local_coulomb_matrix(central_atom_indices, central_natoms, &\n        & atomic_charges, coordinates, natoms, nmax, cent_cutoff, cent_decay, &\n        & int_cutoff, int_decay, cm)\n\n    implicit none\n\n    integer, intent(in) :: central_natoms\n    integer, dimension(:), intent(in) :: central_atom_indices\n    double precision, dimension(:), intent(in) :: atomic_charges\n    double precision, dimension(:,:), intent(in) :: coordinates\n    integer,intent(in) :: natoms\n    integer, intent(in) :: nmax\n    double precision, intent(inout) :: cent_cutoff, cent_decay, int_cutoff, int_decay\n\n    double precision, dimension(central_natoms, ((nmax + 1) * nmax) / 2), intent(out):: cm\n\n    integer :: idx\n\n    double precision, allocatable, dimension(:, :) :: row_norms\n    double precision, allocatable, dimension(:) :: row_norms_l\n    double precision :: pair_norm\n    double precision :: prefactor\n    double precision :: norm\n    double precision :: huge_double\n\n    integer, allocatable, dimension(:, :) :: sorted_atoms_all\n    integer, allocatable, dimension(:) :: cutoff_count\n\n    double precision, allocatable, dimension(:, :, :) :: pair_distance_matrix\n    double precision, allocatable, dimension(:, :) :: distance_matrix\n\n    integer i, j, m, n, k, l\n\n    double precision, parameter :: pi = 4.0d0 * atan(1.0d0)\n\n\n    if (size(coordinates, dim=1) /= size(atomic_charges, dim=1)) then\n        write(*,*) \"ERROR: Coulomb matrix generation\"\n        write(*,*) size(coordinates, dim=1), \"coordinates, but\", &\n            & size(atomic_charges, dim=1), \"atom_types!\"\n        stop\n    endif\n\n    ! Allocate temporary\n    allocate(distance_matrix(natoms,natoms))\n    allocate(cutoff_count(natoms))\n\n    huge_double = huge(distance_matrix(1,1))\n\n    if (cent_cutoff < 0) then\n        cent_cutoff = huge_double\n    endif\n\n    if ((int_cutoff < 0) .OR. (int_cutoff > 2 * cent_cutoff)) then\n        int_cutoff = 2 * cent_cutoff\n    endif\n\n    if (cent_decay < 0) then\n        cent_decay = 0.0d0\n    else if (cent_decay > cent_cutoff) then\n        cent_decay = cent_cutoff\n    endif\n\n    if (int_decay < 0) then\n        int_decay = 0.0d0\n    else if (int_decay > int_cutoff) then\n        int_decay = int_cutoff\n    endif\n\n\n    cutoff_count = 1\n\n    !$OMP PARALLEL DO PRIVATE(norm) REDUCTION(+:cutoff_count)\n    do i = 1, natoms\n        distance_matrix(i, i) = 0.0d0\n        do j = i+1, natoms\n            norm = sqrt(sum((coordinates(j,:) - coordinates(i,:))**2))\n            distance_matrix(i, j) = norm\n            distance_matrix(j, i) = norm\n            if (norm < cent_cutoff) then\n                cutoff_count(i) = cutoff_count(i) + 1\n                cutoff_count(j) = cutoff_count(j) + 1\n            endif\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    do i = 1, central_natoms\n        j = central_atom_indices(i)\n        if (cutoff_count(j) > nmax) then\n            write(*,*) \"ERROR: Coulomb matrix generation\"\n            write(*,*) nmax, \"size set, but\", &\n                & cutoff_count(j), \"size needed!\"\n            stop\n        endif\n    enddo\n\n    ! Allocate temporary\n    allocate(pair_distance_matrix(natoms, natoms, central_natoms))\n    allocate(row_norms(natoms, central_natoms))\n    allocate(row_norms_l(natoms))\n\n    pair_distance_matrix = 0.0d0\n    row_norms = 0.0d0\n\n\n    !$OMP PARALLEL DO PRIVATE(pair_norm, prefactor, k, row_norms_l)\n    do l = 1, central_natoms\n        k = central_atom_indices(l)\n        row_norms_l = 0.0d0\n        do i = 1, natoms\n            ! self interaction\n            if (distance_matrix(i,k) > cent_cutoff) then\n                cycle\n            endif\n\n            prefactor = 1.0d0\n            if (distance_matrix(i,k) > cent_cutoff - cent_decay) then\n                prefactor = 0.5d0 * (cos(pi &\n                    & * (distance_matrix(i,k) - cent_cutoff + cent_decay) / cent_decay) + 1)\n            endif\n\n            pair_norm = prefactor * prefactor * 0.5d0 * atomic_charges(i) ** 2.4d0\n            pair_distance_matrix(i,i,l) = pair_norm\n            row_norms_l(i) = row_norms_l(i) + pair_norm * pair_norm\n\n            do j = i+1, natoms\n                if (distance_matrix(j,k) > cent_cutoff) then\n                    cycle\n                endif\n\n                if (distance_matrix(i,j) > int_cutoff) then\n                    cycle\n                endif\n\n                pair_norm = prefactor * atomic_charges(i) * atomic_charges(j) &\n                    & / distance_matrix(j, i)\n\n                if (distance_matrix(i,j) > int_cutoff - int_decay) then\n                    pair_norm = pair_norm * 0.5d0 * (cos(pi &\n                        & * (distance_matrix(i,j) - int_cutoff + int_decay) / int_decay) + 1)\n                endif\n\n\n                if (distance_matrix(j,k) > cent_cutoff - cent_decay) then\n                    pair_norm = pair_norm * 0.5d0 * (cos(pi &\n                        & * (distance_matrix(j,k) - cent_cutoff + cent_decay) / cent_decay) + 1)\n                endif\n\n                pair_distance_matrix(i, j, l) = pair_norm\n                pair_distance_matrix(j, i, l) = pair_norm\n                pair_norm = pair_norm * pair_norm\n                row_norms_l(i) = row_norms_l(i) + pair_norm\n                row_norms_l(j) = row_norms_l(j) + pair_norm\n            enddo\n        enddo\n        row_norms(:,l) = row_norms_l\n    enddo\n    !$OMP END PARALLEL DO\n\n    ! Clean up\n    deallocate(row_norms_l)\n\n    ! Allocate temporary\n    allocate(sorted_atoms_all(natoms, central_natoms))\n\n    !$OMP PARALLEL DO PRIVATE(k)\n    do l = 1, central_natoms\n        k = central_atom_indices(l)\n        row_norms(k,l) = huge_double\n    enddo\n    !$OMP END PARALLEL DO\n\n    !$OMP PARALLEL DO PRIVATE(j,k)\n    do l = 1, central_natoms\n        k = central_atom_indices(l)\n        do i = 1, cutoff_count(k)\n            j = maxloc(row_norms(:,l), dim=1)\n            sorted_atoms_all(i, l) = j\n            row_norms(j,l) = 0.0d0\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    ! Clean up\n    deallocate(row_norms)\n\n\n\n    ! Fill coulomb matrix according to sorted row-2-norms\n    cm = 0.0d0\n\n    !$OMP PARALLEL DO PRIVATE(i, j, k, idx)\n    do l = 1, central_natoms\n        k = central_atom_indices(l)\n        do m = 1, cutoff_count(k)\n            i = sorted_atoms_all(m, l)\n            idx = (m*m+m)/2 - m\n            do n = 1, m\n                j = sorted_atoms_all(n, l)\n                cm(l, idx+n) = pair_distance_matrix(i,j,l)\n            enddo\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n\n    ! Clean up\n    deallocate(sorted_atoms_all)\n    deallocate(pair_distance_matrix)\n\nend subroutine fgenerate_local_coulomb_matrix\n\nsubroutine fgenerate_atomic_coulomb_matrix(central_atom_indices, central_natoms, atomic_charges, &\n        & coordinates, natoms, nmax, cent_cutoff, cent_decay, int_cutoff, int_decay, cm)\n\n    implicit none\n\n    integer, dimension(:), intent(in) :: central_atom_indices\n    integer, intent(in) :: central_natoms\n    double precision, dimension(:), intent(in) :: atomic_charges\n    double precision, dimension(:,:), intent(in) :: coordinates\n    integer,intent(in) :: natoms\n    integer, intent(in) :: nmax\n    double precision, intent(inout) :: cent_cutoff, cent_decay, int_cutoff, int_decay\n\n    double precision, dimension(central_natoms, ((nmax + 1) * nmax) / 2), intent(out):: cm\n\n    integer :: idx\n\n    double precision :: pair_norm\n    double precision :: prefactor\n    double precision :: norm\n    double precision :: huge_double\n\n    integer, allocatable, dimension(:, :) :: sorted_atoms_all\n    integer, allocatable, dimension(:) :: cutoff_count\n\n    double precision, allocatable, dimension(:, :) :: pair_distance_matrix\n    double precision, allocatable, dimension(:, :) :: distance_matrix\n    double precision, allocatable, dimension(:, :) :: distance_matrix_tmp\n\n    integer i, j, m, n, k, l\n\n    double precision, parameter :: pi = 4.0d0 * atan(1.0d0)\n\n    if (size(coordinates, dim=1) /= size(atomic_charges, dim=1)) then\n        write(*,*) \"ERROR: Coulomb matrix generation\"\n        write(*,*) size(coordinates, dim=1), \"coordinates, but\", &\n            & size(atomic_charges, dim=1), \"atom_types!\"\n        stop\n    endif\n\n    ! Allocate temporary\n    allocate(distance_matrix(natoms,natoms))\n    allocate(cutoff_count(natoms))\n\n    huge_double = huge(distance_matrix(1,1))\n\n    if (cent_cutoff < 0) then\n        cent_cutoff = huge_double\n    endif\n\n    if ((int_cutoff < 0) .OR. (int_cutoff > 2 * cent_cutoff)) then\n        int_cutoff = 2 * cent_cutoff\n    endif\n\n    if (cent_decay < 0) then\n        cent_decay = 0.0d0\n    else if (cent_decay > cent_cutoff) then\n        cent_decay = cent_cutoff\n    endif\n\n    if (int_decay < 0) then\n        int_decay = 0.0d0\n    else if (int_decay > int_cutoff) then\n        int_decay = int_cutoff\n    endif\n\n\n    cutoff_count = 1\n\n    !$OMP PARALLEL DO PRIVATE(norm) REDUCTION(+:cutoff_count)\n    do i = 1, natoms\n        distance_matrix(i, i) = 0.0d0\n        do j = i+1, natoms\n            norm = sqrt(sum((coordinates(j,:) - coordinates(i,:))**2))\n            distance_matrix(i, j) = norm\n            distance_matrix(j, i) = norm\n            if (norm < cent_cutoff) then\n                cutoff_count(i) = cutoff_count(i) + 1\n                cutoff_count(j) = cutoff_count(j) + 1\n            endif\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    do i = 1, central_natoms\n        k = central_atom_indices(i)\n        if (cutoff_count(k) > nmax) then\n            write(*,*) \"ERROR: Coulomb matrix generation\"\n            write(*,*) nmax, \"size set, but\", &\n                & cutoff_count(k), \"size needed!\"\n            stop\n        endif\n    enddo\n\n    ! Allocate temporary\n    allocate(pair_distance_matrix(natoms, natoms))\n\n    pair_distance_matrix = 0.0d0\n\n    !$OMP PARALLEL DO PRIVATE(pair_norm)\n        do i = 1, natoms\n            pair_distance_matrix(i, i) = 0.5d0 * atomic_charges(i) ** 2.4d0\n            do j = i+1, natoms\n                if (distance_matrix(j,i) > int_cutoff) then\n                    cycle\n                endif\n                pair_norm = atomic_charges(i) * atomic_charges(j) &\n                    & / distance_matrix(j, i)\n                if (distance_matrix(j,i) > int_cutoff - int_decay) then\n                    pair_norm = pair_norm * 0.5d0 * (cos(pi &\n                        & * (distance_matrix(j,i) - int_cutoff + int_decay) / int_decay) + 1)\n                endif\n\n                pair_distance_matrix(i, j) = pair_norm\n                pair_distance_matrix(j, i) = pair_norm\n            enddo\n        enddo\n    !$OMP END PARALLEL DO\n\n    ! Allocate temporary\n    allocate(distance_matrix_tmp(natoms, natoms))\n    allocate(sorted_atoms_all(natoms, central_natoms))\n\n    distance_matrix_tmp = distance_matrix\n    !Generate sorted list of atom ids by distance matrix\n    !$OMP PARALLEL DO PRIVATE(j, k)\n    do l = 1, central_natoms\n        k = central_atom_indices(l)\n        !$OMP CRITICAL\n        do i = 1, cutoff_count(k)\n            j = minloc(distance_matrix_tmp(:,k), dim=1)\n            sorted_atoms_all(i, l) = j\n            distance_matrix_tmp(j, k) = huge_double\n        enddo\n        !$OMP END CRITICAL\n    enddo\n    !$OMP END PARALLEL DO\n\n    ! Clean up\n    deallocate(distance_matrix_tmp)\n\n    ! Fill coulomb matrix according to sorted distances\n    cm = 0.0d0\n\n    pair_norm = 0.0d0\n\n    !$OMP PARALLEL DO PRIVATE(i, prefactor, idx, j, pair_norm, k)\n    do l = 1, central_natoms\n        k = central_atom_indices(l)\n        do m = 1, cutoff_count(k)\n            i = sorted_atoms_all(m, l)\n\n            if (distance_matrix(i,k) > cent_cutoff) then\n                cycle\n            endif\n            prefactor = 1.0d0\n            if (distance_matrix(i,k) > cent_cutoff - cent_decay) then\n                prefactor = 0.5d0 * (cos(pi &\n                    & * (distance_matrix(i,k) - cent_cutoff + cent_decay) &\n                    & / cent_decay) + 1.0d0)\n            endif\n\n            idx = (m*m+m)/2 - m\n            do n = 1, m\n                j = sorted_atoms_all(n, l)\n\n                pair_norm = prefactor * pair_distance_matrix(i, j)\n                if (distance_matrix(j,k) > cent_cutoff - cent_decay) then\n                    pair_norm = pair_norm * 0.5d0 * (cos(pi &\n                        & * (distance_matrix(j,k) - cent_cutoff + cent_decay) &\n                        & / cent_decay) + 1)\n                endif\n                cm(l, idx+n) = pair_norm\n            enddo\n        enddo\n    enddo\n\n    ! Clean up\n    deallocate(distance_matrix)\n    deallocate(pair_distance_matrix)\n    deallocate(sorted_atoms_all)\n    deallocate(cutoff_count)\n\nend subroutine fgenerate_atomic_coulomb_matrix\n\nsubroutine fgenerate_eigenvalue_coulomb_matrix(atomic_charges, coordinates, nmax, sorted_eigenvalues)\n\n    implicit none\n\n    double precision, dimension(:), intent(in) :: atomic_charges\n    double precision, dimension(:,:), intent(in) :: coordinates\n\n    integer, intent(in) :: nmax\n\n    double precision, dimension(nmax), intent(out) :: sorted_eigenvalues\n\n    double precision :: pair_norm\n    double precision :: huge_double\n\n    double precision, allocatable, dimension(:,:) :: pair_distance_matrix\n\n    double precision, allocatable, dimension(:) :: work\n    double precision, allocatable, dimension(:) :: eigenvalues\n\n    integer :: i, j, info, lwork\n    integer :: natoms\n\n    if (size(coordinates, dim=1) /= size(atomic_charges, dim=1)) then\n        write(*,*) \"ERROR: Coulomb matrix generation\"\n        write(*,*) size(coordinates, dim=1), \"coordinates, but\", &\n            & size(atomic_charges, dim=1), \"atom_types!\"\n        stop\n    else\n        natoms = size(atomic_charges, dim=1)\n    endif\n\n    ! Allocate temporary\n    allocate(pair_distance_matrix(nmax,nmax))\n\n    huge_double = huge(pair_distance_matrix(1,1))\n\n    pair_distance_matrix(:,:) = 0.0d0\n\n    !$OMP PARALLEL DO PRIVATE(pair_norm)\n    do i = 1, natoms\n        pair_norm = 0.5d0 * atomic_charges(i) ** 2.4d0\n        pair_distance_matrix(i, i) = pair_norm\n    enddo\n    !$OMP END PARALLEL DO\n\n    !$OMP PARALLEL DO PRIVATE(pair_norm)\n    do i = 1, natoms\n        do j = i+1, natoms\n            pair_norm = atomic_charges(i) * atomic_charges(j) &\n                & / sqrt(sum((coordinates(j,:) - coordinates(i,:))**2))\n\n            pair_distance_matrix(i, j) = pair_norm\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n\n    lwork = 4 * nmax\n    ! Allocate temporary\n    allocate(work(lwork))\n    allocate(eigenvalues(nmax))\n    call dsyev(\"N\", \"U\", nmax, pair_distance_matrix, nmax, eigenvalues, work, lwork, info)\n    if (info > 0) then\n        write (*,*) \"WARNING: Eigenvalue routine DSYEV() exited with error code:\", info\n    endif\n\n    ! Clean up\n    deallocate(work)\n    deallocate(pair_distance_matrix)\n\n    !sort\n    do i = 1, nmax\n        j = minloc(eigenvalues, dim=1)\n        sorted_eigenvalues(nmax - i + 1) = eigenvalues(j)\n        eigenvalues(j) = huge_double\n    enddo\n\n    ! Clean up\n    deallocate(eigenvalues)\n\n\nend subroutine fgenerate_eigenvalue_coulomb_matrix\n\nsubroutine fgenerate_bob(atomic_charges, coordinates, nuclear_charges, id, &\n    & nmax, ncm, cm)\n\n    use representations, only: get_indices\n    implicit none\n\n    double precision, dimension(:), intent(in) :: atomic_charges\n    double precision, dimension(:,:), intent(in) :: coordinates\n    integer, dimension(:), intent(in) :: nuclear_charges\n    integer, dimension(:), intent(in) :: id\n    integer, dimension(:), intent(in) :: nmax\n    integer, intent(in) :: ncm\n\n    double precision, dimension(ncm), intent(out):: cm\n\n    integer :: n, i, j, k, l, idx1, idx2, nid, nbag\n    integer :: natoms, natoms1, natoms2, type1, type2\n\n    integer, allocatable, dimension(:) :: type1_indices\n    integer, allocatable, dimension(:) :: type2_indices\n    integer, allocatable, dimension(:) :: start_indices\n\n\n    double precision :: pair_norm\n    double precision :: huge_double\n\n    double precision, allocatable, dimension(:) :: bag\n    double precision, allocatable, dimension(:,:) :: pair_distance_matrix\n\n\n    if (size(coordinates, dim=1) /= size(atomic_charges, dim=1)) then\n        write(*,*) \"ERROR: Bag of Bonds generation\"\n        write(*,*) size(coordinates, dim=1), \"coordinates, but\", &\n            & size(atomic_charges, dim=1), \"atom_types!\"\n        stop\n    else if (size(coordinates, dim=1) /= size(nuclear_charges, dim=1)) then\n        write(*,*) \"ERROR: Coulomb matrix generation\"\n        write(*,*) size(coordinates, dim=1), \"coordinates, but\", &\n            & size(nuclear_charges, dim=1), \"atom_types!\"\n        stop\n    else\n        natoms = size(atomic_charges, dim=1)\n    endif\n\n    if (size(id, dim=1) /= size(nmax, dim=1)) then\n        write(*,*) \"ERROR: Bag of Bonds generation\"\n        write(*,*) size(id, dim=1), \"unique atom types, but\", &\n            & size(nmax, dim=1), \"max size!\"\n        stop\n    else\n        nid = size(id, dim=1)\n    endif\n\n    n = 0\n    !$OMP PARALLEL DO REDUCTION(+:n)\n    do i = 1, nid\n        n = n + nmax(i) * (1 + nmax(i))\n        do j = 1, i - 1\n            n = n + 2 * nmax(i) * nmax(j)\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    if (n /= 2*ncm) then\n        write(*,*) \"ERROR: Bag of Bonds generation\"\n        write(*,*) \"Inferred vector size\", n, \"but given size\", ncm\n        stop\n    endif\n\n    ! Allocate temporary\n    allocate(pair_distance_matrix(natoms,natoms))\n    huge_double = huge(pair_distance_matrix(1,1))\n\n\n    !$OMP PARALLEL DO PRIVATE(pair_norm)\n    do i = 1, natoms\n        do j = i+1, natoms\n            pair_norm = atomic_charges(i) * atomic_charges(j) &\n                & / sqrt(sum((coordinates(j,:) - coordinates(i,:))**2))\n\n            pair_distance_matrix(i, j) = pair_norm\n            pair_distance_matrix(j, i) = pair_norm\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    ! Allocate temporary\n    ! Too large but easier\n    allocate(type1_indices(maxval(nmax, dim=1)))\n    allocate(type2_indices(maxval(nmax, dim=1)))\n\n    ! Get max bag size\n    nbag = 0\n    do i = 1, nid\n        nbag = max(n, (nmax(i) * (nmax(i) - 1))/2)\n        do j = 1, i - 1\n            nbag = max(n, nmax(i) * nmax(j))\n        enddo\n    enddo\n\n    ! Allocate temporary\n    ! Too large but easier\n    allocate(bag(nbag))\n    allocate(start_indices(nid))\n\n    ! get start indices\n    start_indices(1) = 0\n    do i = 2, nid\n        start_indices(i) = (nmax(i-1) * (nmax(i-1) + 1)) / 2 + start_indices(i-1)\n        do j = i, nid\n            start_indices(i) = start_indices(i) + nmax(j) * nmax(i-1)\n        enddo\n    enddo\n\n    cm = 0.0d0\n\n    !$OMP PARALLEL DO PRIVATE(type1, type1_indices, l, &\n    !$OMP& bag, natoms1, idx1, idx2, k, nbag, type2, natoms2, type2_indices)\n    do i = 1, nid\n        type1 = id(i)\n        natoms1 = 0\n\n        call get_indices(natoms, nuclear_charges, type1, natoms1, type1_indices)\n\n        bag = 0.0d0\n\n        do j = 1, natoms1\n            idx1 = type1_indices(j)\n            cm(start_indices(i) + j) = 0.5d0 * atomic_charges(idx1) ** 2.4d0\n            k = (j * j - 3 * j) / 2\n            do l = 1, j - 1\n                idx2 = type1_indices(l)\n                bag(k + l + 1) = pair_distance_matrix(idx1, idx2)\n            enddo\n        enddo\n\n        start_indices(i) = start_indices(i) + nmax(i)\n\n        nbag = (nmax(i) * nmax(i) - nmax(i)) / 2\n        ! sort\n        do j = 1, nbag\n            k = minloc(bag(:nbag), dim=1)\n            cm(start_indices(i) + nbag - j + 1) = bag(k)\n            bag(k) = huge_double\n        enddo\n\n        start_indices(i) = start_indices(i) + nbag\n\n        do j = i + 1, nid\n            type2 = id(j)\n            natoms2 = 0\n\n            call get_indices(natoms, nuclear_charges, type2, natoms2, type2_indices)\n\n            bag = 0.0d0\n\n            do k = 1, natoms1\n                idx1 = type1_indices(k)\n                do l = 1, natoms2\n                    idx2 = type2_indices(l)\n                    bag(natoms2 * (k - 1) + l) = pair_distance_matrix(idx1, idx2)\n                enddo\n            enddo\n\n            ! sort\n            nbag = nmax(i) * nmax(j)\n            do k = 1, nbag\n                l = minloc(bag(:nbag), dim=1)\n                cm(start_indices(i) + nbag - k + 1) = bag(l)\n                bag(l) = huge_double\n            enddo\n\n            start_indices(i) = start_indices(i) + nbag\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    ! Clean up\n    deallocate(pair_distance_matrix)\n    deallocate(bag)\n    deallocate(type1_indices)\n    deallocate(type2_indices)\n    deallocate(start_indices)\n\nend subroutine fgenerate_bob\n"
  },
  {
    "path": "qml/representations/fslatm.f90",
    "content": "! MIT License\n!\n! Copyright (c) 2017 Anders Steen Christensen, Bing Huang\n!\n! Permission is hereby granted, free of charge, to any person obtaining a copy\n! of this software and associated documentation files (the \"Software\"), to deal\n! in the Software without restriction, including without limitation the rights\n! to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n! copies of the Software, and to permit persons to whom the Software is\n! furnished to do so, subject to the following conditions:\n!\n! The above copyright notice and this permission notice shall be included in all\n! copies or substantial portions of the Software.\n!\n! THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n! IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n! FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n! AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n! LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n! OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n! SOFTWARE.\n\nmodule slatm_utils\n\n    implicit none\n\ncontains\n\nfunction linspace(x0, x1, nx) result(xs)\n\n    implicit none\n\n    double precision, intent(in) :: x0\n    double precision, intent(in) :: x1\n    integer, intent(in) :: nx\n\n    double precision, dimension(nx) :: xs\n\n    integer :: i\n    double precision :: step\n\n    step = (x1 - x0) / (nx - 1)\n\n    !$OMP PARALLEL DO\n    do i = 1, nx\n        xs(i) = x0 + (i - 1) * step\n    enddo\n    !$OMP END PARALLEL DO\n\nend function linspace\n\nfunction calc_angle(a, b, c) result(angle)\n\n    implicit none\n\n    double precision, intent(in), dimension(3) :: a\n    double precision, intent(in), dimension(3) :: b\n    double precision, intent(in), dimension(3) :: c\n\n    double precision, dimension(3) :: v1\n    double precision, dimension(3) :: v2\n\n    double precision :: cos_angle\n    double precision :: angle\n\n    v1 = a - b\n    v2 = c - b\n\n    v1 = v1 / norm2(v1)\n    v2 = v2 / norm2(v2)\n\n    cos_angle = dot_product(v1,v2)\n\n    ! Clipping\n    if (cos_angle > 1.0d0) cos_angle = 1.0d0\n    if (cos_angle < -1.0d0) cos_angle = -1.0d0\n\n    angle = acos(cos_angle)\n\nend function calc_angle\n\nfunction calc_cos_angle(a, b, c) result(cos_angle)\n\n    implicit none\n\n    double precision, intent(in), dimension(3) :: a\n    double precision, intent(in), dimension(3) :: b\n    double precision, intent(in), dimension(3) :: c\n\n    double precision, dimension(3) :: v1\n    double precision, dimension(3) :: v2\n\n    double precision :: cos_angle\n\n    v1 = a - b\n    v2 = c - b\n\n    v1 = v1 / norm2(v1)\n    v2 = v2 / norm2(v2)\n\n    cos_angle = dot_product(v1,v2)\n\nend function calc_cos_angle\n\nend module slatm_utils\n\nsubroutine fget_sbot(coordinates, nuclear_charges, z1, z2, z3, rcut, nx, dgrid, sigma, coeff, ys)\n\n    use slatm_utils, only: linspace, calc_angle, calc_cos_angle\n\n    implicit none\n\n    double precision, dimension(:,:), intent(in) :: coordinates\n    double precision, dimension(:), intent(in) :: nuclear_charges\n    double precision, intent(in) :: rcut\n    integer, intent(in) :: nx\n    double precision, intent(in) :: dgrid\n    double precision, intent(in) :: sigma\n    double precision, intent(in) :: coeff\n    double precision, dimension(nx), intent(out) :: ys\n\n    ! MBtype\n    integer, intent(in) :: z1, z2, z3\n\n    integer, dimension(:), allocatable :: ias1, ias2, ias3\n    integer :: nias1, nias2, nias3\n\n    integer :: ia1, ia2, ia3\n\n    double precision, allocatable, dimension(:, :) :: distance_matrix\n\n    double precision :: norm\n\n    integer :: i, j, k\n    integer :: natoms\n\n    double precision, parameter :: eps = epsilon(0.0d0)\n    double precision, parameter :: pi = 4.0d0 * atan(1.0d0)\n    double precision :: d2r\n    double precision :: c0\n    double precision :: ang\n    double precision :: cak\n    double precision :: cai\n    double precision :: prefactor\n    double precision :: r\n    double precision :: a0, a1\n    double precision, dimension(nx) :: xs\n    double precision, dimension(nx) :: cos_xs\n    double precision :: inv_sigma\n\n    natoms = size(coordinates, dim=1)\n    if (size(coordinates, dim=1) /= size(nuclear_charges, dim=1)) then\n        write(*,*) \"ERROR: Coulomb matrix generation\"\n        write(*,*) size(coordinates, dim=1), \"coordinates, but\", &\n            & size(nuclear_charges, dim=1), \"atom_types!\"\n        stop\n    endif\n\n    ! Allocate temporary\n    allocate(distance_matrix(natoms, natoms))\n    distance_matrix = 0.0d0\n\n    !$OMP PARALLEL DO PRIVATE(norm)\n    do i = 1, natoms\n        do j = i+1, natoms\n            norm = sqrt(sum((coordinates(j,:) - coordinates(i,:))**2))\n            distance_matrix(i, j) = norm\n            distance_matrix(j, i) = norm\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    allocate(ias1(natoms))\n    allocate(ias2(natoms))\n    allocate(ias3(natoms))\n\n    ias1 = 0\n    ias2 = 0\n    ias3 = 0\n\n    nias1 = 0\n    do i = 1, natoms\n        if (int(nuclear_charges(i)).eq.z1) then\n            nias1 = nias1 + 1\n            ias1(nias1) = i\n        endif\n    enddo\n\n    nias2 = 0\n    do i = 1, natoms\n        if (int(nuclear_charges(i)).eq.z2) then\n            nias2 = nias2 + 1\n            ias2(nias2) = i\n        endif\n    enddo \n\n    nias3 = 0\n    do i = 1, natoms\n        if (int(nuclear_charges(i)).eq.z3) then\n            nias3 = nias3 + 1\n            ias3(nias3) = i\n        endif\n    enddo\n\n    d2r = pi/180.0d0\n    a0 = -20.0d0 * d2r\n    a1 = pi + 20.0d0 * d2r\n\n    xs = linspace(a0, a1, nx)\n\n    prefactor = 1.0d0 / 3.0d0\n\n    c0 = prefactor * (mod(z1,1000)*mod(z2,1000)*mod(z3,1000)) * coeff * dgrid\n\n\n    ys = 0.0d0\n    inv_sigma = -1.0d0 / (2*sigma**2)\n\n    !$OMP PARALLEL DO\n    do i = 1, nx\n        cos_xs(i) = cos(xs(i)) * c0\n    enddo\n    !$OMP END PARALLEL do\n\n\n    if (z1 == z3) then\n\n        !$OMP PARALLEL DO PRIVATE(i,j,k,ang,cai,cak,r) REDUCTION(+:ys) SCHEDULE(DYNAMIC)\n        do ia1 = 1, nias1\n            do ia2 = 1, nias2\n                if (.not. ((distance_matrix(ias1(ia1),ias2(ia2)) > eps) .and. &\n                         & (distance_matrix(ias1(ia1),ias2(ia2)) <= rcut))) cycle\n                do ia3 = ia1 + 1, nias3\n                    if (distance_matrix(ias1(ia1),ias3(ia3)) > rcut) cycle\n                    if (.not. ((distance_matrix(ias2(ia2),ias3(ia3)) > eps) .and. &\n                             & (distance_matrix(ias2(ia2),ias3(ia3)) <= rcut))) cycle\n\n                        i = ias1(ia1)\n                        j = ias2(ia2)\n                        k = ias3(ia3)\n\n                        ang = calc_angle(coordinates(i, :), coordinates(j, :), coordinates(k, :))\n                        cak = calc_cos_angle(coordinates(i, :), coordinates(k, :), coordinates(j, :))\n                        cai = calc_cos_angle(coordinates(k, :), coordinates(i, :), coordinates(j, :))\n\n                        r = distance_matrix(i,j) * distance_matrix(i,k) * distance_matrix(k,j)\n\n                        ys = ys + (c0 + cos_xs*cak*cai)/(r**3) * ( exp((xs-ang)**2 * inv_sigma) )\n\n                enddo\n            enddo\n        enddo\n        !$OMP END PARALLEL do\n\n    else\n\n        !$OMP PARALLEL DO PRIVATE(i,j,k,ang,cai,cak,r) REDUCTION(+:ys) SCHEDULE(DYNAMIC)\n        do ia1 = 1, nias1\n            do ia2 = 1, nias2\n                if (.not. ((distance_matrix(ias1(ia1),ias2(ia2)) > eps) .and. &\n                         & (distance_matrix(ias1(ia1),ias2(ia2)) <= rcut))) cycle\n                do ia3 = 1, nias3\n                    if (distance_matrix(ias1(ia1),ias3(ia3)) > rcut) cycle\n                    if (.not. ((distance_matrix(ias2(ia2),ias3(ia3)) > eps) .and. &\n                             & (distance_matrix(ias2(ia2),ias3(ia3)) <= rcut))) cycle\n\n                        i = ias1(ia1)\n                        j = ias2(ia2)\n                        k = ias3(ia3)\n\n                        ang = calc_angle(coordinates(i, :), coordinates(j, :), coordinates(k, :))\n                        cak = calc_cos_angle(coordinates(i, :), coordinates(k, :), coordinates(j, :))\n                        cai = calc_cos_angle(coordinates(k, :), coordinates(i, :), coordinates(j, :))\n\n                        r = distance_matrix(i,j) * distance_matrix(i,k) * distance_matrix(k,j)\n                        ys = ys + (c0 + cos_xs*cak*cai)/(r**3 ) * ( exp((xs-ang)**2 * inv_sigma) )\n\n                enddo\n            enddo\n        enddo\n        !$OMP END PARALLEL do\n\n    endif\n\n    ! !$OMP PARALLEL DO PRIVATE(i,j,k,ang,cai,cak,r) REDUCTION(+:ys) SCHEDULE(DYNAMIC)\n    ! do ia1 = 1, nias1\n    !     do ia2 = 1, nias2\n    !         if (.not. ((distance_matrix(ias1(ia1),ias2(ia2)) > eps) .and. &\n    !                  & (distance_matrix(ias1(ia1),ias2(ia2)) <= rcut))) cycle\n    !         do ia3 = 1, nias3\n    !             if ((z1 == z3) .and. (ias1(ia1) < ias3(ia3))) cycle\n    !             if (.not. ((distance_matrix(ias1(ia1),ias3(ia3)) > eps) .and. &\n    !                      & (distance_matrix(ias1(ia1),ias3(ia3)) <= rcut))) cycle\n    !             if (.not. ((distance_matrix(ias2(ia2),ias3(ia3)) > eps) .and. &\n    !                      & (distance_matrix(ias2(ia2),ias3(ia3)) <= rcut))) cycle\n\n    !                 i = ias1(ia1)\n    !                 j = ias2(ia2)\n    !                 k = ias3(ia3)\n\n    !                 ang = calc_angle(coordinates(i, :), coordinates(j, :), coordinates(k, :))\n    !                 cak = calc_cos_angle(coordinates(i, :), coordinates(k, :), coordinates(j, :))\n    !                 cai = calc_cos_angle(coordinates(k, :), coordinates(i, :), coordinates(j, :))\n\n    !                 r = distance_matrix(i,j) * distance_matrix(i,k) * distance_matrix(k,j)\n\n    !                 ! ys = ys + c0 *( (1.0d0 + cos_xs*cak*cai)/(r**3 ) ) * ( exp((xs-ang)**2 * inv_sigma) )\n    !                 ys = ys + (c0 + cos_xs*cak*cai)/(r**3 ) * ( exp((xs-ang)**2 * inv_sigma) )\n\n    !         enddo\n    !     enddo\n    ! enddo\n    ! !$OMP END PARALLEL do\n\n\n    deallocate(ias1)\n    deallocate(ias2)\n    deallocate(ias3)\n    deallocate(distance_matrix)\n\nend subroutine fget_sbot\n\nsubroutine fget_sbot_local(coordinates, nuclear_charges, ia_python, z1, z2, z3, rcut, nx, dgrid, sigma, coeff, ys)\n\n    use slatm_utils, only: linspace, calc_angle, calc_cos_angle\n\n    implicit none\n\n    double precision, dimension(:,:), intent(in) :: coordinates\n    double precision, dimension(:), intent(in) :: nuclear_charges\n    double precision, intent(in) :: rcut\n    integer, intent(in) :: nx\n    integer, intent(in) :: ia_python\n    double precision, intent(in) :: dgrid\n    double precision, intent(in) :: sigma\n    double precision, intent(in) :: coeff\n    double precision, dimension(nx), intent(out) :: ys\n\n    ! MBtype\n    integer, intent(in) :: z1, z2, z3\n\n    integer, dimension(:), allocatable :: ias1, ias2, ias3\n    integer :: nias1, nias2, nias3\n\n    integer :: ia1, ia2, ia3\n\n    double precision, allocatable, dimension(:, :) :: distance_matrix\n\n    double precision :: norm\n\n    integer :: i, j, k\n    integer :: natoms\n\n    double precision, parameter :: eps = epsilon(0.0d0)\n    double precision, parameter :: pi = 4.0d0 * atan(1.0d0)\n    double precision :: d2r\n    double precision :: c0\n    double precision :: ang\n    double precision :: cak\n    double precision :: cai\n    double precision :: prefactor\n    double precision :: r\n    double precision :: a0, a1\n    double precision, dimension(nx) :: xs\n    double precision, dimension(nx) :: cos_xs\n    double precision :: inv_sigma\n\n    logical :: stop_flag\n\n    integer :: ia\n    ia = ia_python + 1\n\n    natoms = size(coordinates, dim=1)\n    if (size(coordinates, dim=1) /= size(nuclear_charges, dim=1)) then\n        write(*,*) \"ERROR: Coulomb matrix generation\"\n        write(*,*) size(coordinates, dim=1), \"coordinates, but\", &\n            & size(nuclear_charges, dim=1), \"atom_types!\"\n        stop\n    endif\n\n    ! Allocate temporary\n    allocate(distance_matrix(natoms, natoms))\n    distance_matrix = 0.0d0\n\n    !$OMP PARALLEL DO PRIVATE(norm)\n    do i = 1, natoms\n        do j = i+1, natoms\n            norm = sqrt(sum((coordinates(j,:) - coordinates(i,:))**2))\n            distance_matrix(i, j) = norm\n            distance_matrix(j, i) = norm\n        enddo\n    enddo\n    !$OMP END PARALLEL DO\n\n    allocate(ias1(natoms))\n    allocate(ias2(natoms))\n    allocate(ias3(natoms))\n\n    ias1 = 0\n    ias2 = 0\n    ias3 = 0\n\n    nias1 = 0\n    do i = 1, natoms\n        if (int(nuclear_charges(i)).eq.z1) then\n            nias1 = nias1 + 1\n            ias1(nias1) = i\n        endif\n    enddo\n\n    nias2 = 0\n    do i = 1, natoms\n        if (int(nuclear_charges(i)).eq.z2) then\n            nias2 = nias2 + 1\n            ias2(nias2) = i\n        endif\n    enddo \n\n    nias3 = 0\n    do i = 1, natoms\n        if (int(nuclear_charges(i)).eq.z3) then\n            nias3 = nias3 + 1\n            ias3(nias3) = i\n        endif\n    enddo\n\n    stop_flag = .true.\n    do ia2 = 1, nias2\n        if (ias2(ia2) == ia) stop_flag = .false.\n    enddo\n    if (stop_flag) return\n\n    d2r = pi/180.0d0\n    a0 = -20.0d0 * d2r\n    a1 = pi + 20.0d0 * d2r\n\n    xs = linspace(a0, a1, nx)\n\n    prefactor = 1.0d0 / 3.0d0\n\n    c0 = prefactor * (mod(z1,1000)*mod(z2,1000)*mod(z3,1000)) * coeff * dgrid\n\n\n    ys = 0.0d0\n    inv_sigma = -1.0d0 / (2*sigma**2)\n\n    !$OMP PARALLEL DO\n    do i = 1, nx\n        cos_xs(i) = cos(xs(i)) * c0\n    enddo\n    !$OMP END PARALLEL do\n\n    if (z1 == z3) then\n\n        !$OMP PARALLEL DO PRIVATE(i,j,k,ang,cai,cak,r) REDUCTION(+:ys) SCHEDULE(DYNAMIC)\n        do ia1 = 1, nias1\n            if (.not. ((distance_matrix(ias1(ia1),ia) > eps) .and. &\n                     & (distance_matrix(ias1(ia1),ia) <= rcut))) cycle\n            do ia3 = ia1 + 1, nias3\n                if (distance_matrix(ias1(ia1),ias3(ia3)) > rcut) cycle\n                if (.not. ((distance_matrix(ia,ias3(ia3)) > eps) .and. &\n                         & (distance_matrix(ia,ias3(ia3)) <= rcut))) cycle\n\n                    i = ias1(ia1)\n                    j = ia\n                    k = ias3(ia3)\n\n                    ang = calc_angle(coordinates(i, :), coordinates(j, :), coordinates(k, :))\n                    cak = calc_cos_angle(coordinates(i, :), coordinates(k, :), coordinates(j, :))\n                    cai = calc_cos_angle(coordinates(k, :), coordinates(i, :), coordinates(j, :))\n\n                    r = distance_matrix(i,j) * distance_matrix(i,k) * distance_matrix(k,j)\n\n                    ys = ys + (c0 + cos_xs*cak*cai)/(r**3) * ( exp((xs-ang)**2 * inv_sigma) )\n\n            enddo\n        enddo\n        !$OMP END PARALLEL do\n\n    else\n\n        !$OMP PARALLEL DO PRIVATE(i,j,k,ang,cai,cak,r) REDUCTION(+:ys) SCHEDULE(DYNAMIC)\n        do ia1 = 1, nias1\n            if (.not. ((distance_matrix(ias1(ia1),ia) > eps) .and. &\n                     & (distance_matrix(ias1(ia1),ia) <= rcut))) cycle\n            do ia3 = 1, nias3\n                if (distance_matrix(ias1(ia1),ias3(ia3)) > rcut) cycle\n                if (.not. ((distance_matrix(ia,ias3(ia3)) > eps) .and. &\n                         & (distance_matrix(ia,ias3(ia3)) <= rcut))) cycle\n\n                    i = ias1(ia1)\n                    j = ia\n                    k = ias3(ia3)\n\n                    ang = calc_angle(coordinates(i, :), coordinates(j, :), coordinates(k, :))\n                    cak = calc_cos_angle(coordinates(i, :), coordinates(k, :), coordinates(j, :))\n                    cai = calc_cos_angle(coordinates(k, :), coordinates(i, :), coordinates(j, :))\n\n                    r = distance_matrix(i,j) * distance_matrix(i,k) * distance_matrix(k,j)\n                    ys = ys + (c0 + cos_xs*cak*cai)/(r**3 ) * ( exp((xs-ang)**2 * inv_sigma) )\n\n            enddo\n        enddo\n        !$OMP END PARALLEL do\n\n    endif\n\n\n\n    deallocate(ias1)\n    deallocate(ias2)\n    deallocate(ias3)\n    deallocate(distance_matrix)\n\nend subroutine fget_sbot_local\n\n\nsubroutine fget_sbop(coordinates, nuclear_charges, z1, z2, rcut, nx, dgrid, sigma, coeff, rpower, ys)\n\n    use slatm_utils, only: linspace\n\n    implicit none\n\n    double precision, dimension(:,:), intent(in) :: coordinates\n    double precision, dimension(:), intent(in) :: nuclear_charges\n    double precision, intent(in) :: rcut\n    integer, intent(in) :: nx\n    double precision, intent(in) :: dgrid\n    double precision, intent(in) :: sigma\n    double precision, intent(in) :: rpower\n    double precision, intent(in) :: coeff\n    double precision, dimension(nx), intent(out) :: ys\n\n    integer, intent(in) :: z1, z2\n\n    double precision :: r0\n    double precision :: r\n    double precision :: rcut2\n    integer :: i\n    integer :: natoms\n\n    integer, dimension(:), allocatable :: ias1, ias2\n    integer :: nias1, nias2\n\n    integer :: ia1, ia2\n    double precision, parameter :: eps = epsilon(0.0d0)\n    double precision, dimension(nx) :: xs\n    double precision, parameter :: pi = 4.0d0 * atan(1.0d0)\n    double precision :: c0\n    double precision :: inv_sigma\n\n    double precision, dimension(nx) :: xs0\n\n    natoms = size(coordinates, dim=1)\n    if (size(coordinates, dim=1) /= size(nuclear_charges, dim=1)) then\n        write(*,*) \"ERROR: Coulomb matrix generation\"\n        write(*,*) size(coordinates, dim=1), \"coordinates, but\", &\n            & size(nuclear_charges, dim=1), \"atom_types!\"\n        stop\n    endif\n\n    allocate(ias1(natoms))\n    allocate(ias2(natoms))\n\n    ias1 = 0\n    ias2 = 0\n\n    nias1 = 0\n    do i = 1, natoms\n        if (int(nuclear_charges(i)).eq.z1) then\n            nias1 = nias1 + 1\n            ias1(nias1) = i\n        endif\n    enddo\n\n    nias2 = 0\n    do i = 1, natoms\n        if (int(nuclear_charges(i)).eq.z2) then\n            nias2 = nias2 + 1\n            ias2(nias2) = i\n        endif\n    enddo\n\n\n    r0 = 0.1d0\n    xs = linspace(r0, rcut, nx)\n    ys = 0.0d0\n\n    c0 = (mod(z1,1000)*mod(z2,1000)) * coeff\n    inv_sigma = -0.5d0 / sigma**2 \n    xs0 = c0/(xs**rpower) * dgrid\n\n    rcut2 = rcut**2\n\n    if (z1.eq.z2) then\n\n        !$OMP PARALLEL DO REDUCTION(+:ys)\n        do ia1 = 1, nias1\n            do ia2 = ia1 + 1, nias2\n                r = sum((coordinates(ias1(ia1),:) - coordinates(ias2(ia2),:))**2)\n\n                if (r < rcut2) ys = ys + xs0 * exp( inv_sigma * (xs - sqrt(r))**2 )\n\n            enddo\n        enddo\n        !$OMP END PARALLEL DO\n\n    else\n\n        !$OMP PARALLEL DO REDUCTION(+:ys)\n        do ia1 = 1, nias1\n            do ia2 = 1, nias2\n                r = sum((coordinates(ias1(ia1),:) - coordinates(ias2(ia2),:))**2)\n\n                if (r < rcut2) ys = ys + xs0 * exp( inv_sigma * (xs - sqrt(r))**2 )\n            enddo\n        enddo\n        !$OMP END PARALLEL DO\n\n    endif\n\n    deallocate(ias1)\n    deallocate(ias2)\n\nend subroutine fget_sbop\n\nsubroutine fget_sbop_local(coordinates, nuclear_charges, ia_python, z1, z2, rcut, nx, dgrid, sigma, coeff, rpower, ys)\n\n    use slatm_utils, only: linspace\n\n    implicit none\n\n    double precision, dimension(:,:), intent(in) :: coordinates\n    double precision, dimension(:), intent(in) :: nuclear_charges\n    double precision, intent(in) :: rcut\n    integer, intent(in) :: nx\n    integer, intent(in) :: ia_python\n    double precision, intent(in) :: dgrid\n    double precision, intent(in) :: sigma\n    double precision, intent(in) :: rpower\n    double precision, intent(in) :: coeff\n    double precision, dimension(nx), intent(out) :: ys\n\n    integer, intent(in) :: z1, z2\n\n    double precision :: r0\n    double precision :: r\n    double precision :: rcut2\n    integer :: i\n    integer :: natoms\n\n    integer, dimension(:), allocatable :: ias1, ias2\n    integer :: nias1, nias2\n\n    integer :: ia1, ia2\n    double precision, parameter :: eps = epsilon(0.0d0)\n    double precision, dimension(nx) :: xs\n    double precision, parameter :: pi = 4.0d0 * atan(1.0d0)\n    double precision :: c0\n    double precision :: inv_sigma\n\n    double precision, dimension(nx) :: xs0\n    integer :: ia\n\n    ia = ia_python + 1\n\n    natoms = size(coordinates, dim=1)\n    if (size(coordinates, dim=1) /= size(nuclear_charges, dim=1)) then\n        write(*,*) \"ERROR: Coulomb matrix generation\"\n        write(*,*) size(coordinates, dim=1), \"coordinates, but\", &\n            & size(nuclear_charges, dim=1), \"atom_types!\"\n        stop\n    endif\n\n    allocate(ias1(natoms))\n    allocate(ias2(natoms))\n\n    ias1 = 0\n    ias2 = 0\n\n    nias1 = 0\n    do i = 1, natoms\n        if (int(nuclear_charges(i)).eq.z1) then\n            nias1 = nias1 + 1\n            ias1(nias1) = i\n        endif\n    enddo\n\n    nias2 = 0\n    do i = 1, natoms\n        if (int(nuclear_charges(i)).eq.z2) then\n            nias2 = nias2 + 1\n            ias2(nias2) = i\n        endif\n    enddo\n\n\n    r0 = 0.1d0\n    xs = linspace(r0, rcut, nx)\n    ys = 0.0d0\n\n    c0 = (mod(z1,1000)*mod(z2,1000)) * coeff\n    inv_sigma = -0.5d0 / sigma**2 \n    xs0 = c0/(xs**rpower) * dgrid\n\n    rcut2 = rcut**2\n\n    if (z1.eq.z2) then\n\n        !$OMP PARALLEL DO REDUCTION(+:ys)\n        do ia1 = 1, nias1\n            do ia2 = ia1 + 1, nias2\n                if ((ias1(ia1) /= ia).and.(ias2(ia2)/= ia)) cycle\n                r = sum((coordinates(ias1(ia1),:) - coordinates(ias2(ia2),:))**2)\n\n                if (r < rcut2) ys = ys + xs0 * exp( inv_sigma * (xs - sqrt(r))**2 )\n\n            enddo\n        enddo\n        !$OMP END PARALLEL DO\n\n    else\n\n        !$OMP PARALLEL DO REDUCTION(+:ys)\n        do ia1 = 1, nias1\n            do ia2 = 1, nias2\n                if ((ias1(ia1) /= ia).and.(ias2(ia2)/= ia)) cycle\n                r = sum((coordinates(ias1(ia1),:) - coordinates(ias2(ia2),:))**2)\n\n                if (r < rcut2) ys = ys + xs0 * exp( inv_sigma * (xs - sqrt(r))**2 )\n            enddo\n        enddo\n        !$OMP END PARALLEL DO\n\n    endif\n\n    deallocate(ias1)\n    deallocate(ias2)\n\nend subroutine fget_sbop_local\n"
  },
  {
    "path": "qml/representations/representations.py",
    "content": "# MIT License\n#\n# Copyright (c) 2017-2018 Anders Steen Christensen, Lars Andersen Bratholm, Bing Huang\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\nfrom __future__ import print_function\n\nimport numpy as np\nimport itertools as itl\n\nfrom .frepresentations import fgenerate_coulomb_matrix\nfrom .frepresentations import fgenerate_unsorted_coulomb_matrix\nfrom .frepresentations import fgenerate_local_coulomb_matrix\nfrom .frepresentations import fgenerate_atomic_coulomb_matrix\nfrom .frepresentations import fgenerate_eigenvalue_coulomb_matrix\nfrom .frepresentations import fgenerate_bob\n\nfrom qml.utils import NUCLEAR_CHARGE\n\nfrom .slatm import get_boa\nfrom .slatm import get_sbop\nfrom .slatm import get_sbot\n\nfrom .facsf import fgenerate_acsf, fgenerate_acsf_and_gradients\nfrom .facsf import fgenerate_fchl_acsf, fgenerate_fchl_acsf_and_gradients\n\ndef vector_to_matrix(v):\n    \"\"\" Converts a representation from 1D vector to 2D square matrix.\n    :param v: 1D input representation.\n    :type v: numpy array \n    :return: Square matrix representation.\n    :rtype: numpy array \n    \"\"\"\n\n    if not (np.sqrt(8*v.shape[0]+1) == int(np.sqrt(8*v.shape[0]+1))):\n        print(\"ERROR: Can not make a square matrix.\")\n        exit(1)\n\n    n = v.shape[0]\n    l = (-1 + int(np.sqrt(8*n+1)))//2\n    M = np.empty((l,l))\n\n    index = 0\n    for i in range(l):\n        for j in range(l):\n            if j > i:\n                continue\n\n            M[i,j] = v[index]\n            M[j,i] = M[i,j]\n\n            index += 1\n    return M\n\ndef generate_coulomb_matrix(nuclear_charges, coordinates, size = 23, sorting = \"row-norm\"):\n    \"\"\" Creates a Coulomb Matrix representation of a molecule.\n        Sorting of the elements can either be done by ``sorting=\"row-norm\"`` or ``sorting=\"unsorted\"``.\n        A matrix :math:`M` is constructed with elements\n\n        .. math::\n\n            M_{ij} =\n              \\\\begin{cases}\n                 \\\\tfrac{1}{2} Z_{i}^{2.4} & \\\\text{if } i = j \\\\\\\\\n                 \\\\frac{Z_{i}Z_{j}}{\\\\| {\\\\bf R}_{i} - {\\\\bf R}_{j}\\\\|}       & \\\\text{if } i \\\\neq j\n              \\\\end{cases},\n\n        where :math:`i` and :math:`j` are atom indices, :math:`Z` is nuclear charge and\n        :math:`\\\\bf R` is the coordinate in euclidean space.\n        If ``sorting = 'row-norm'``, the atom indices are reordered such that\n\n            :math:`\\\\sum_j M_{1j}^2 \\\\geq \\\\sum_j M_{2j}^2 \\\\geq ... \\\\geq \\\\sum_j M_{nj}^2`\n\n        The upper triangular of M, including the diagonal, is concatenated to a 1D\n        vector representation.\n\n        If ``sorting = 'unsorted``, the elements are sorted in the same order as the input coordinates\n        and nuclear charges.\n\n        The representation is calculated using an OpenMP parallel Fortran routine.\n\n        :param nuclear_charges: Nuclear charges of the atoms in the molecule\n        :type nuclear_charges: numpy array\n        :param coordinates: 3D Coordinates of the atoms in the molecule\n        :type coordinates: numpy array\n        :param size: The size of the largest molecule supported by the representation\n        :type size: integer\n        :param sorting: How the atom indices are sorted ('row-norm', 'unsorted')\n        :type sorting: string\n\n        :return: 1D representation - shape (size(size+1)/2,)\n        :rtype: numpy array\n    \"\"\"\n\n    if (sorting == \"row-norm\"):\n        return fgenerate_coulomb_matrix(nuclear_charges, \\\n            coordinates, size)\n\n    elif (sorting == \"unsorted\"):\n        return fgenerate_unsorted_coulomb_matrix(nuclear_charges, \\\n            coordinates, size)\n\n    else:\n        print(\"ERROR: Unknown sorting scheme requested\")\n        raise SystemExit\n\ndef generate_atomic_coulomb_matrix(nuclear_charges, coordinates, size = 23, sorting = \"distance\",\n            central_cutoff = 1e6, central_decay = -1, interaction_cutoff = 1e6, interaction_decay = -1,\n            indices = None):\n    \"\"\" Creates a Coulomb Matrix representation of the local environment of a central atom.\n        For each central atom :math:`k`, a matrix :math:`M` is constructed with elements\n\n        .. math::\n\n            M_{ij}(k) =\n              \\\\begin{cases}\n                 \\\\tfrac{1}{2} Z_{i}^{2.4} \\\\cdot f_{ik}^2 & \\\\text{if } i = j \\\\\\\\\n                 \\\\frac{Z_{i}Z_{j}}{\\\\| {\\\\bf R}_{i} - {\\\\bf R}_{j}\\\\|} \\\\cdot f_{ik}f_{jk}f_{ij} & \\\\text{if } i \\\\neq j\n              \\\\end{cases},\n\n        where :math:`i`, :math:`j` and :math:`k` are atom indices, :math:`Z` is nuclear charge and\n        :math:`\\\\bf R` is the coordinate in euclidean space.\n\n        :math:`f_{ij}` is a function that masks long range effects:\n\n        .. math::\n\n            f_{ij} =\n              \\\\begin{cases}\n                 1 & \\\\text{if } \\\\|{\\\\bf R}_{i} - {\\\\bf R}_{j} \\\\| \\\\leq r - \\Delta r \\\\\\\\\n                 \\\\tfrac{1}{2} \\\\big(1 + \\\\cos\\\\big(\\\\pi \\\\tfrac{\\\\|{\\\\bf R}_{i} - {\\\\bf R}_{j} \\\\|\n                    - r + \\Delta r}{\\Delta r} \\\\big)\\\\big)     \n                    & \\\\text{if } r - \\Delta r < \\\\|{\\\\bf R}_{i} - {\\\\bf R}_{j} \\\\| \\\\leq r - \\Delta r \\\\\\\\\n                 0 & \\\\text{if } \\\\|{\\\\bf R}_{i} - {\\\\bf R}_{j} \\\\| > r\n              \\\\end{cases},\n\n        where the parameters ``central_cutoff`` and ``central_decay`` corresponds to the variables\n        :math:`r` and :math:`\\Delta r` respectively for interactions involving the central atom,\n        and ``interaction_cutoff`` and ``interaction_decay`` corresponds to the variables\n        :math:`r` and :math:`\\Delta r` respectively for interactions not involving the central atom.\n\n        if ``sorting = 'row-norm'``, the atom indices are ordered such that\n\n            :math:`\\\\sum_j M_{1j}(k)^2 \\\\geq \\\\sum_j M_{2j}(k)^2 \\\\geq ... \\\\geq \\\\sum_j M_{nj}(k)^2`\n\n        if ``sorting = 'distance'``, the atom indices are ordered such that\n\n        .. math::\n\n            \\\\|{\\\\bf R}_{1} - {\\\\bf R}_{k}\\\\| \\\\leq \\\\|{\\\\bf R}_{2} - {\\\\bf R}_{k}\\\\|\n                \\\\leq ... \\\\leq \\\\|{\\\\bf R}_{n} - {\\\\bf R}_{k}\\\\|\n\n        The upper triangular of M, including the diagonal, is concatenated to a 1D\n        vector representation.\n\n        The representation can be calculated for a subset by either specifying\n        ``indices = [0,1,...]``, where :math:`[0,1,...]` are the requested atom indices,\n        or by specifying ``indices = 'C'`` to only calculate central carbon atoms.\n\n        The representation is calculated using an OpenMP parallel Fortran routine.\n\n        :param nuclear_charges: Nuclear charges of the atoms in the molecule\n        :type nuclear_charges: numpy array\n        :param coordinates: 3D Coordinates of the atoms in the molecule\n        :type coordinates: numpy array\n        :param size: The size of the largest molecule supported by the representation\n        :type size: integer\n        :param sorting: How the atom indices are sorted ('row-norm', 'distance')\n        :type sorting: string\n        :param central_cutoff: The distance from the central atom, where the coulomb interaction\n            element will be zero\n        :type central_cutoff: float\n        :param central_decay: The distance over which the the coulomb interaction decays from full to none\n        :type central_decay: float\n        :param interaction_cutoff: The distance between two non-central atom, where the coulomb interaction\n            element will be zero\n        :type interaction_cutoff: float\n        :param interaction_decay: The distance over which the the coulomb interaction decays from full to none\n        :type interaction_decay: float\n        :param indices: Subset indices or atomtype\n        :type indices: Nonetype/array/string\n\n\n        :return: nD representation - shape (:math:`N_{atoms}`, size(size+1)/2)\n        :rtype: numpy array\n    \"\"\"\n\n\n    if indices == None:\n        nindices = len(nuclear_charges)\n        indices = np.arange(1,1+nindices, 1, dtype = int)\n    elif type(\"\") == type(indices):\n        if indices in NUCLEAR_CHARGE:\n            indices = np.where(nuclear_charges == NUCLEAR_CHARGE[indices])[0] + 1\n            nindices = indices.size\n            if nindices == 0:\n                return np.zeros((0,0))\n\n        else:\n            print(\"ERROR: Unknown value %s given for 'indices' variable\" % indices)\n            raise SystemExit\n    else:\n        indices = np.asarray(indices, dtype = int) + 1\n        nindices = indices.size\n\n\n    if (sorting == \"row-norm\"):\n        return fgenerate_local_coulomb_matrix(indices, nindices, nuclear_charges,\n            coordinates, nuclear_charges.size, size,\n            central_cutoff, central_decay, interaction_cutoff, interaction_decay)\n\n    elif (sorting == \"distance\"):\n        return fgenerate_atomic_coulomb_matrix(indices, nindices, nuclear_charges,\n            coordinates, nuclear_charges.size, size, \n            central_cutoff, central_decay, interaction_cutoff, interaction_decay)\n\n    else:\n        print(\"ERROR: Unknown sorting scheme requested\")\n        raise SystemExit\n\ndef generate_eigenvalue_coulomb_matrix(nuclear_charges, coordinates, size = 23):\n    \"\"\" Creates an eigenvalue Coulomb Matrix representation of a molecule.\n        A matrix :math:`M` is constructed with elements\n\n        .. math::\n\n            M_{ij} =\n              \\\\begin{cases}\n                 \\\\tfrac{1}{2} Z_{i}^{2.4} & \\\\text{if } i = j \\\\\\\\\n                 \\\\frac{Z_{i}Z_{j}}{\\\\| {\\\\bf R}_{i} - {\\\\bf R}_{j}\\\\|}       & \\\\text{if } i \\\\neq j\n              \\\\end{cases},\n\n        where :math:`i` and :math:`j` are atom indices, :math:`Z` is nuclear charge and\n        :math:`\\\\bf R` is the coordinate in euclidean space.\n        The molecular representation of the molecule is then the sorted eigenvalues of M.\n        The representation is calculated using an OpenMP parallel Fortran routine.\n\n        :param nuclear_charges: Nuclear charges of the atoms in the molecule\n        :type nuclear_charges: numpy array\n        :param coordinates: 3D Coordinates of the atoms in the molecule\n        :type coordinates: numpy array\n        :param size: The size of the largest molecule supported by the representation\n        :type size: integer\n\n        :return: 1D representation - shape (size, )\n        :rtype: numpy array\n    \"\"\"\n    return fgenerate_eigenvalue_coulomb_matrix(nuclear_charges,\n        coordinates, size)\n\ndef generate_bob(nuclear_charges, coordinates, atomtypes, size=23, asize = {\"O\":3, \"C\":7, \"N\":3, \"H\":16, \"S\":1}):\n    \"\"\" Creates a Bag of Bonds (BOB) representation of a molecule.\n        The representation expands on the coulomb matrix representation.\n        For each element a bag (vector) is constructed for self interactions\n        (e.g. ('C', 'H', 'O')).\n        For each element pair a bag is constructed for interatomic interactions\n        (e.g. ('CC', 'CH', 'CO', 'HH', 'HO', 'OO')), sorted by value.\n        The self interaction of element :math:`I` is given by\n\n            :math:`\\\\tfrac{1}{2} Z_{I}^{2.4}`,\n\n        with :math:`Z_{i}` being the nuclear charge of element :math:`i`\n        The interaction between atom :math:`i` of element :math:`I` and \n        atom :math:`j` of element :math:`J` is given by\n\n            :math:`\\\\frac{Z_{I}Z_{J}}{\\\\| {\\\\bf R}_{i} - {\\\\bf R}_{j}\\\\|}`\n\n        with :math:`R_{i}` being the euclidean coordinate of atom :math:`i`.\n        The sorted bags are concatenated to an 1D vector representation.\n        The representation is calculated using an OpenMP parallel Fortran routine.\n\n        :param nuclear_charges: Nuclear charges of the atoms in the molecule\n        :type nuclear_charges: numpy array\n        :param coordinates: 3D Coordinates of the atoms in the molecule\n        :type coordinates: numpy array\n        :param size: The maximum number of atoms in the representation\n        :type size: integer\n        :param asize: The maximum number of atoms of each element type supported by the representation\n        :type asize: dictionary\n\n        :return: 1D representation\n        :rtype: numpy array\n    \"\"\"\n\n    n = 0\n    atoms = sorted(asize, key=asize.get)\n    nmax = [asize[key] for key in atoms]\n    ids = np.zeros(len(nmax), dtype=int)\n    for i, (key, value) in enumerate(zip(atoms,nmax)):\n        n += value * (1+value)\n        ids[i] = NUCLEAR_CHARGE[key]\n        for j in range(i):\n            v = nmax[j]\n            n += 2 * value * v\n    n /= 2\n\n    return fgenerate_bob(nuclear_charges, coordinates, nuclear_charges, ids, nmax, n)\n\ndef get_slatm_mbtypes(nuclear_charges, pbc='000'):\n    \"\"\"\n    Get the list of minimal types of many-body terms in a dataset. This resulting list\n    is necessary as input in the ``generate_slatm_representation()`` function.\n\n    :param nuclear_charges: A list of the nuclear charges for each compound in the dataset.\n    :type nuclear_charges: list of numpy arrays\n    :param pbc: periodic boundary condition along x,y,z direction, defaulted to '000', i.e., molecule\n    :type pbc: string\n    :return: A list containing the types of many-body terms.\n    :rtype: list\n    \"\"\"\n\n    zs = nuclear_charges\n\n    nm = len(zs)\n    zsmax = set()\n    nas = []\n    zs_ravel = []\n    for zsi in zs:\n        na = len(zsi); nas.append(na)\n        zsil = list(zsi); zs_ravel += zsil\n        zsmax.update( zsil )\n\n    zsmax = np.array( list(zsmax) )\n    nass = []\n    for i in range(nm):\n        zsi = np.array(zs[i],np.int)\n        nass.append( [ (zi == zsi).sum() for zi in zsmax ] )\n\n    nzmax = np.max(np.array(nass), axis=0)\n    nzmax_u = []\n    if pbc != '000':\n        # the PBC will introduce new many-body terms, so set\n        # nzmax to 3 if it's less than 3\n        for nzi in nzmax:\n            if nzi <= 2:\n                nzi = 3\n            nzmax_u.append(nzi)\n        nzmax = nzmax_u\n\n    boas = [ [zi,] for zi in zsmax ]\n    bops = [ [zi,zi] for zi in zsmax ] + list( itl.combinations(zsmax,2) )\n\n    bots = []\n    for i in zsmax:\n        for bop in bops:\n            j,k = bop\n            tas = [ [i,j,k], [i,k,j], [j,i,k] ]\n            for tasi in tas:\n                if (tasi not in bots) and (tasi[::-1] not in bots):\n                    nzsi = [ (zj == tasi).sum() for zj in zsmax ]\n                    if np.all(nzsi <= nzmax):\n                        bots.append( tasi )\n    mbtypes = boas + bops + bots\n\n    return mbtypes #, np.array(zs_ravel), np.array(nas)\n\ndef generate_slatm(coordinates, nuclear_charges, mbtypes,\n        unit_cell=None, local=False, sigmas=[0.05,0.05], dgrids=[0.03,0.03],\n        rcut=4.8, alchemy=False, pbc='000', rpower=6):\n    \"\"\"\n    Generate Spectrum of London and Axillrod-Teller-Muto potential (SLATM) representation.\n    Both global (``local=False``) and local (``local=True``) SLATM are available.\n\n    A version that works for periodic boundary conditions will be released soon.\n\n    NOTE: You will need to run the ``get_slatm_mbtypes()`` function to get the ``mbtypes`` input (or generate it manually).\n\n    :param coordinates: Input coordinates\n    :type coordinates: numpy array\n    :param nuclear_charges: List of nuclear charges.\n    :type nuclear_charges: numpy array\n    :param mbtypes: Many-body types for the whole dataset, including 1-, 2- and 3-body types. Could be obtained by calling ``get_slatm_mbtypes()``.\n    :type mbtypes: list\n    :param local: Generate a local representation. Defaulted to False (i.e., global representation); otherwise, atomic version.\n    :type local: bool\n    :param sigmas: Controlling the width of Gaussian smearing function for 2- and 3-body parts, defaulted to [0.05,0.05], usually these do not need to be adjusted.\n    :type sigmas: list\n    :param dgrids: The interval between two sampled internuclear distances and angles, defaulted to [0.03,0.03], no need for change, compromised for speed and accuracy.\n    :type dgrids: list\n    :param rcut: Cut-off radius, defaulted to 4.8 Angstrom.\n    :type rcut: float\n    :param alchemy: Swith to use the alchemy version of SLATM. (default=False)\n    :type alchemy: bool\n    :param pbc: defaulted to '000', meaning it's a molecule; the three digits in the string corresponds to x,y,z direction\n    :type pbc: string\n    :param rpower: The power of R in 2-body potential, defaulted to London potential (=6).\n    :type rpower: float\n    :return: 1D SLATM representation\n    :rtype: numpy array\n    \"\"\"\n\n    c = unit_cell\n    iprt=False\n    if c is None:\n        c = np.array([[1,0,0],[0,1,0],[0,0,1]])\n\n    if pbc != '000':\n        # print(' -- handling systems with periodic boundary condition')\n        assert c != None, 'ERROR: Please specify unit cell for SLATM'\n        # =======================================================================\n        # PBC may introduce new many-body terms, so at the stage of get statistics\n        # info from db, we've already considered this point by letting maximal number\n        # of nuclear charges being 3.\n        # =======================================================================\n\n    zs = nuclear_charges\n    na = len(zs)\n    coords = coordinates\n    obj = [ zs, coords, c ]\n\n    iloc = local\n\n    if iloc:\n        mbs = []\n        X2Ns = []\n        for ia in range(na):\n            # if iprt: print '               -- ia = ', ia + 1\n            n1 = 0; n2 = 0; n3 = 0\n            mbs_ia = np.zeros(0)\n            icount = 0\n            for mbtype in mbtypes:\n                if len(mbtype) == 1:\n                    mbsi = get_boa(mbtype[0], np.array([zs[ia],]))\n                    #print ' -- mbsi = ', mbsi\n                    if alchemy:\n                        n1 = 1\n                        n1_0 = mbs_ia.shape[0]\n                        if n1_0 == 0:\n                            mbs_ia = np.concatenate( (mbs_ia, mbsi), axis=0 )\n                        elif n1_0 == 1:\n                            mbs_ia += mbsi\n                        else:\n                            raise '#ERROR'\n                    else:\n                        n1 += len(mbsi)\n                        mbs_ia = np.concatenate( (mbs_ia, mbsi), axis=0 )\n                elif len(mbtype) == 2:\n                    #print ' 001, pbc = ', pbc\n                    mbsi = get_sbop(mbtype, obj, iloc=iloc, ia=ia, \\\n                                    sigma=sigmas[0], dgrid=dgrids[0], rcut=rcut, \\\n                                    pbc=pbc, rpower=rpower)\n                    mbsi *= 0.5 # only for the two-body parts, local rpst\n                    #print ' 002'\n                    if alchemy:\n                        n2 = len(mbsi)\n                        n2_0 = mbs_ia.shape[0]\n                        if n2_0 == n1:\n                            mbs_ia = np.concatenate( (mbs_ia, mbsi), axis=0 )\n                        elif n2_0 == n1 + n2:\n                            t = mbs_ia[n1:n1+n2] + mbsi\n                            mbs_ia[n1:n1+n2] = t\n                        else:\n                            raise '#ERROR'\n                    else:\n                        n2 += len(mbsi)\n                        mbs_ia = np.concatenate( (mbs_ia, mbsi), axis=0 )\n                else: # len(mbtype) == 3:\n                    mbsi = get_sbot(mbtype, obj, iloc=iloc, ia=ia, \\\n                                    sigma=sigmas[1], dgrid=dgrids[1], rcut=rcut, pbc=pbc)\n\n                    if alchemy:\n                        n3 = len(mbsi)\n                        n3_0 = mbs_ia.shape[0]\n                        if n3_0 == n1 + n2:\n                            mbs_ia = np.concatenate( (mbs_ia, mbsi), axis=0 )\n                        elif n3_0 == n1 + n2 + n3:\n                            t = mbs_ia[n1+n2:n1+n2+n3] + mbsi\n                            mbs_ia[n1+n2:n1+n2+n3] = t\n                        else:\n                            raise '#ERROR'\n                    else:\n                        n3 += len(mbsi)\n                        mbs_ia = np.concatenate( (mbs_ia, mbsi), axis=0 )\n\n            mbs.append( mbs_ia )\n            X2N = [n1,n2,n3];\n            if X2N not in X2Ns:\n                X2Ns.append(X2N)\n        assert len(X2Ns) == 1, '#ERROR: multiple `X2N ???'\n    else:\n        n1 = 0; n2 = 0; n3 = 0\n        mbs = np.zeros(0)\n        for mbtype in mbtypes:\n            if len(mbtype) == 1:\n                mbsi = get_boa(mbtype[0], zs)\n                if alchemy:\n                    n1 = 1\n                    n1_0 = mbs.shape[0]\n                    if n1_0 == 0:\n                        mbs = np.concatenate( (mbs, [sum(mbsi)] ), axis=0 )\n                    elif n1_0 == 1:\n                        mbs += sum(mbsi )\n                    else:\n                        raise '#ERROR'\n                else:\n                    n1 += len(mbsi)\n                    mbs = np.concatenate( (mbs, mbsi), axis=0 )\n            elif len(mbtype) == 2:\n                mbsi = get_sbop(mbtype, obj, sigma=sigmas[0], \\\n                                dgrid=dgrids[0], rcut=rcut, rpower=rpower)\n\n\n                if alchemy:\n                    n2 = len(mbsi)\n                    n2_0 = mbs.shape[0]\n                    if n2_0 == n1:\n                        mbs = np.concatenate( (mbs, mbsi), axis=0 )\n                    elif n2_0 == n1 + n2:\n                        t = mbs[n1:n1+n2] + mbsi\n                        mbs[n1:n1+n2] = t\n                    else:\n                        raise '#ERROR'\n                else:\n                    n2 += len(mbsi)\n                    mbs = np.concatenate( (mbs, mbsi), axis=0 )\n            else: # len(mbtype) == 3:\n                mbsi = get_sbot(mbtype, obj, sigma=sigmas[1], \\\n                        dgrid=dgrids[1], rcut=rcut)\n\n                if alchemy:\n                    n3 = len(mbsi)\n                    n3_0 = mbs.shape[0]\n                    if n3_0 == n1 + n2:\n                        mbs = np.concatenate( (mbs, mbsi), axis=0 )\n                    elif n3_0 == n1 + n2 + n3:\n                        t = mbs[n1+n2:n1+n2+n3] + mbsi\n                        mbs[n1+n2:n1+n2+n3] = t\n                    else:\n                        raise '#ERROR'\n                else:\n                    n3 += len(mbsi)\n                    mbs = np.concatenate( (mbs, mbsi), axis=0 )\n\n    return mbs\n\ndef generate_acsf(nuclear_charges, coordinates, elements = [1,6,7,8,16], nRs2 = 3, nRs3 = 3, nTs = 3, eta2 = 1,\n                  eta3 = 1, zeta = 1, rcut = 5, acut = 5, bin_min=0.8, gradients = False, pad=None):\n    \"\"\"\n    Generate the variant of atom-centered symmetry functions used in https://doi.org/10.1039/C7SC04934J\n\n    :param nuclear_charges: List of nuclear charges.\n    :type nuclear_charges: numpy array\n    :param coordinates: Input coordinates\n    :type coordinates: numpy array\n    :param elements: list of unique nuclear charges (atom types)\n    :type elements: numpy array\n    :param nRs2: Number of gaussian basis functions in the two-body terms\n    :type nRs2: integer\n    :param nRs3: Number of gaussian basis functions in the three-body radial part\n    :type nRs3: integer\n    :param nTs: Number of basis functions in the three-body angular part\n    :type nTs: integer\n    :param eta2: Precision in the gaussian basis functions in the two-body terms\n    :type eta2: float\n    :param eta3: Precision in the gaussian basis functions in the three-body radial part\n    :type eta3: float\n    :param zeta: Precision parameter of basis functions in the three-body angular part\n    :type zeta: float\n    :param rcut: Cut-off radius of the two-body terms\n    :type rcut: float\n    :param acut: Cut-off radius of the three-body terms\n    :type acut: float\n    :param bin_min: the value at which to start binning the distances\n    :type bin_min: positive float\n    :param gradients: To return gradients or not\n    :type gradients: boolean\n    :param pad: `None` if no padding is to be applied other, otherwise an integer corresponding to the desired size\n    :type gradients: NoneType or integer\n    :return: Atom-centered symmetry functions representation\n    :rtype: numpy array\n    \"\"\"\n\n    Rs2 = np.linspace(bin_min, rcut, nRs2)\n    Rs3 = np.linspace(bin_min, acut, nRs3)\n    Ts = np.linspace(0, np.pi, nTs)\n    n_elements = len(elements)\n    natoms = len(coordinates)\n\n    descr_size = n_elements * nRs2 + (n_elements * (n_elements + 1)) // 2 * nRs3*nTs\n\n    if gradients is False:\n\n        rep = fgenerate_acsf(coordinates, nuclear_charges, elements, Rs2, Rs3,\n                Ts, eta2, eta3, zeta, rcut, acut, natoms, descr_size)\n\n        if pad is not None:\n\n            rep_pad  = np.zeros((pad, descr_size))\n            rep_pad[:natoms,:] += rep\n\n            return rep_pad\n\n        else:\n            return rep\n\n    else:\n\n        (rep, grad) = fgenerate_acsf_and_gradients(coordinates, nuclear_charges, elements, Rs2, Rs3,\n                Ts, eta2, eta3, zeta, rcut, acut, natoms, descr_size)\n\n        if pad is not None:\n            rep_pad  = np.zeros((pad, descr_size))\n            grad_pad = np.zeros((pad, descr_size, pad, 3))\n\n            rep_pad[:natoms,:] += rep\n            grad_pad[:natoms,:,:natoms,:] += grad\n\n            return rep_pad, grad_pad\n        else:\n            return rep, grad\n\n\ndef generate_fchl_acsf(nuclear_charges, coordinates, elements = [1,6,7,8,16],\n        nRs2=24, nRs3=20, nFourier=1, eta2=0.32, eta3=2.7, zeta=np.pi, rcut=8.0, acut=8.0,\n        two_body_decay=1.8, three_body_decay=0.57, three_body_weight=13.4,\n        pad=False, gradients=False):\n    \"\"\"\n    \n    FCHL-ACSF\n\n    Reasonable hyperparameters:\n    \n    Sigma ~ 21.0\n    Lambda ~ 1e-8\n    Max singular value ~ 1e-12\n\n    :param nuclear_charges: List of nuclear charges.\n    :type nuclear_charges: numpy array\n    :param coordinates: Input coordinates\n    :type coordinates: numpy array\n    :param elements: list of unique nuclear charges (atom types)\n    :type elements: numpy array\n    :param nRs2: Number of gaussian basis functions in the two-body terms\n    :type nRs2: integer\n    :param nRs3: Number of gaussian basis functions in the three-body radial part\n    :type nRs3: integer\n    :param nFourier: Order of Fourier expansion \n    :type nFourier: integer\n    :param eta2: Precision in the gaussian basis functions in the two-body terms\n    :type eta2: float\n    :param eta3: Precision in the gaussian basis functions in the three-body radial part\n    :type eta3: float\n    :param zeta: Precision parameter of basis functions in the three-body angular part\n    :type zeta: float\n    :param rcut: Cut-off radius of the two-body terms\n    :type rcut: float\n    :param acut: Cut-off radius of the three-body terms\n    :type acut: float\n    :param gradients: To return gradients or not\n    :type gradients: boolean\n    :return: Atom-centered symmetry functions representation\n    :rtype: numpy array\n    \"\"\"\n\n    Rs2 = np.linspace(0, rcut, 1+nRs2)[1:]\n    Rs3 = np.linspace(0, acut, 1+nRs3)[1:]\n\n    Ts = np.linspace(0, np.pi, 2*nFourier)\n    n_elements = len(elements)\n    natoms = len(coordinates)\n\n    descr_size = n_elements * nRs2 + (n_elements * (n_elements + 1)) * nRs3* nFourier\n\n    # Normalization constant for three-body \n    three_body_weight = np.sqrt(eta3/np.pi) * three_body_weight\n\n\n    if gradients is False:\n\n        rep = fgenerate_fchl_acsf(coordinates, nuclear_charges, elements, Rs2, Rs3,\n                Ts, eta2, eta3, zeta, rcut, acut, natoms, descr_size,\n                two_body_decay, three_body_decay, three_body_weight)\n\n        if pad is not False:\n\n            rep_pad  = np.zeros((pad, descr_size))\n            rep_pad[:natoms,:] += rep\n\n            return rep_pad\n\n        else:\n            return rep\n\n    else:\n\n        if (nFourier > 1):\n            print(\"Error: FCHL-ACSF only supports nFourier=1, requested\", nfourier)\n            exit()\n\n        (rep, grad) = fgenerate_fchl_acsf_and_gradients(coordinates, nuclear_charges, elements, Rs2, Rs3,\n                Ts, eta2, eta3, zeta, rcut, acut, natoms, descr_size,\n                two_body_decay, three_body_decay, three_body_weight)\n\n\n        if pad is not False:\n            rep_pad  = np.zeros((pad, descr_size))\n            grad_pad = np.zeros((pad, descr_size, pad, 3))\n\n            rep_pad[:natoms,:] += rep\n            grad_pad[:natoms,:,:natoms,:] += grad\n\n            return rep_pad, grad_pad\n        else:\n            return rep, grad\n\n"
  },
  {
    "path": "qml/representations/slatm.py",
    "content": "# MIT License\n#\n# Copyright (c) 2016 Bing Huang and Anders S. Christensen\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\n\nfrom __future__ import print_function\n\nimport scipy.spatial.distance as ssd\nimport itertools as itl\nimport numpy as np\n\nfrom .fslatm import fget_sbot\nfrom .fslatm import fget_sbot_local\nfrom .fslatm import fget_sbop\nfrom .fslatm import fget_sbop_local\n\ndef update_m(obj, ia, rcut=9.0, pbc=None):\n    \"\"\"\n    retrieve local structure around atom `ia\n    for periodic systems (or very large system)\n    \"\"\"\n    zs, coords, c = obj\n    v1, v2, v3 = c\n    vs = ssd.norm(c, axis=0)\n\n    nns = []\n    for i,vi in enumerate(vs):\n        n1_doulbe = rcut/li\n        n1 = int(n1_doulbe)\n        if n1 - n1_doulbe == 0:\n            n1s = range(-n1, n1+1) if pbc[i] else [0,]\n        elif n1 == 0:\n            n1s = [-1,0,1] if pbc[i] else [0,]\n        else:\n            n1s = range(-n1-1, n1+2) if pbc[i] else [0,]\n\n        nns.append(n1s)\n\n    n1s,n2s,n3s = nns\n\n    n123s_ = np.array( list( itl.product(n1s,n2s,n3s) ) )\n    n123s = []\n    for n123 in n123s_:\n        n123u = list(n123)\n        if n123u != [0,0,0]: n123s.append(n123u)\n\n    nau = len(n123s)\n    n123s = np.array(n123s, np.float)\n\n    na = len(zs)\n    cia = coords[ia]\n\n    if na == 1:\n        ds = np.array([[0.]])\n    else:\n        ds = ssd.squareform( ssd.pdist(coords) )\n\n    zs_u = []; coords_u = []\n    zs_u.append( zs[ia] ); coords_u.append( coords[ia] )\n    for i in range(na) :\n        di = ds[i,ia]\n        if (di > 0) and (di <= rcut):\n            zs_u.append(zs[i]); coords_u.append(coords[ia])\n\n# add new coords by translation\n            ts = np.zeros((nau,3))\n            for iau in range(nau):\n                ts[iau] = np.dot(n123s[iau],c)\n\n            coords_iu = coords[i] + ts #np.dot(n123s, c)\n            dsi = ssd.norm(coords_iu - cia, axis=1);\n            filt = np.logical_and(dsi > 0, dsi <= rcut); nx = filt.sum()\n            zs_u += [zs[i],]*nx\n            coords_u += [ list( coords_iu[filt,:] ), ]\n\n    obj_u = [zs_u, coords_u]\n\n    return obj_u\n\n\ndef get_boa(z1, zs_):\n    return z1*np.array( [(zs_ == z1).sum(), ])\n    #return -0.5*z1**2.4*np.array( [(zs_ == z1).sum(), ])\n\n\ndef get_sbop(mbtype, obj, iloc=False, ia=None, normalize=True, sigma=0.05, \\\n             rcut=4.8, dgrid=0.03, pbc='000', rpower=6):\n    \"\"\"\n    two-body terms\n\n    :param obj: molecule object, consisting of two parts: [ zs, coords ]\n    :type obj: list\n    \"\"\"\n\n    z1, z2 = mbtype\n    zs, coords, c = obj\n\n    if iloc:\n        assert ia != None, '#ERROR: plz specify `za and `ia '\n\n    if pbc != '000':\n        if rcut < 9.0: raise '#ERROR: rcut too small for systems with pbc'\n        assert iloc, '#ERROR: for periodic system, plz use atomic rpst'\n        zs, coords = update_m(obj, ia, rcut=rcut, pbc=pbc)\n\n        # after update of `m, the query atom `ia will become the first atom\n        ia = 0\n\n    # bop potential distribution\n    r0 = 0.1\n    nx = int((rcut - r0)/dgrid) + 1\n\n\n    coeff = 1/np.sqrt(2*sigma**2*np.pi) if normalize else 1.0\n\n    if iloc:\n        ys = fget_sbop_local(coords, zs, ia, z1, z2, rcut, nx, dgrid, sigma, coeff, rpower)\n    else:\n        ys = fget_sbop(coords, zs, z1, z2, rcut, nx, dgrid, sigma, coeff, rpower)\n\n    return ys\n\ndef get_sbot(mbtype, obj, iloc=False, ia=None, normalize=True, sigma=0.05, \\\n             rcut=4.8, dgrid=0.0262, pbc='000'):\n\n    \"\"\"\n    sigma -- standard deviation of gaussian distribution centered on a specific angle\n            defaults to 0.05 (rad), approximately 3 degree\n    dgrid    -- step of angle grid\n            defaults to 0.0262 (rad), approximately 1.5 degree\n    \"\"\"\n\n    z1, z2, z3 = mbtype\n    zs, coords, c = obj\n\n    if iloc:\n        assert ia != None, '#ERROR: plz specify `za and `ia '\n\n    if pbc != '000':\n        assert iloc, '#ERROR: for periodic system, plz use atomic rpst'\n        zs, coords = update_m(obj, ia, rcut=rcut, pbc=pbc)\n\n        # after update of `m, the query atom `ia will become the first atom\n        ia = 0\n\n    # for a normalized gaussian distribution, u should multiply this coeff\n    coeff = 1/np.sqrt(2*sigma**2*np.pi) if normalize else 1.0\n\n    # Setup grid in Python\n    d2r = np.pi/180 # degree to rad\n    a0 = -20.0*d2r\n    a1 = np.pi + 20.0*d2r\n    nx = int((a1-a0)/dgrid) + 1\n\n    if iloc:\n        ys = fget_sbot_local(coords, zs, ia, z1, z2, z3, rcut, nx, dgrid, sigma, coeff)\n    else:\n        ys = fget_sbot(coords, zs, z1, z2, z3, rcut, nx, dgrid, sigma, coeff)\n\n    return ys\n\n"
  },
  {
    "path": "qml/utils/__init__.py",
    "content": "# MIT License\n#\n# Copyright (c) 2017-2018 Silvia Amabilino, Lars Andersen Bratholm\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\nfrom . import alchemy\nfrom .utils import *\nfrom .alchemy import ELEMENT_NAME, NUCLEAR_CHARGE\n"
  },
  {
    "path": "qml/utils/alchemy.py",
    "content": "# MIT License\n#\n# Copyright (c) 2017 Anders Steen Christensen and Felix A. Faber\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\nfrom __future__ import division\nfrom __future__ import print_function\n\nimport numpy as np\nfrom copy import copy\n\nELEMENT_NAME = {\n    1:  'H'  , \n    2:  'He' , \n    3:  'Li' , \n    4:  'Be' , \n    5:  'B'  , \n    6:  'C'  , \n    7:  'N'  , \n    8:  'O'  , \n    9:  'F'  , \n   10:  'Ne' , \n   11:  'Na' , \n   12:  'Mg' , \n   13:  'Al' , \n   14:  'Si' , \n   15:  'P'  , \n   16:  'S'  , \n   17:  'Cl' , \n   18:  'Ar' , \n   19:  'K'  , \n   20:  'Ca' , \n   21:  'Sc' , \n   22:  'Ti' , \n   23:  'V'  , \n   24:  'Cr' , \n   25:  'Mn' , \n   26:  'Fe' , \n   27:  'Co' , \n   28:  'Ni' , \n   29:  'Cu' , \n   30:  'Zn' , \n   31:  'Ga' , \n   32:  'Ge' , \n   33:  'As' , \n   34:  'Se' , \n   35:  'Br' , \n   36:  'Kr' , \n   37:  'Rb' , \n   38:  'Sr' , \n   39:  'Y'  , \n   40:  'Zr' , \n   41:  'Nb' , \n   42:  'Mo' , \n   43:  'Tc' , \n   44:  'Ru' , \n   45:  'Rh' , \n   46:  'Pd' , \n   47:  'Ag' , \n   48:  'Cd' , \n   49:  'In' , \n   50:  'Sn' , \n   51:  'Sb' , \n   52:  'Te' , \n   53:  'I'  , \n   54:  'Xe' , \n   55:  'Cs' , \n   56:  'Ba' , \n   57:  'La' , \n   58:  'Ce' , \n   59:  'Pr' , \n   60:  'Nd' , \n   61:  'Pm' , \n   62:  'Sm' , \n   63:  'Eu' , \n   64:  'Gd' , \n   65:  'Tb' , \n   66:  'Dy' , \n   67:  'Ho' , \n   68:  'Er' , \n   69:  'Tm' , \n   70:  'Yb' , \n   71:  'Lu' , \n   72:  'Hf' , \n   73:  'Ta' , \n   74:  'W'  , \n   75:  'Re' , \n   76:  'Os' , \n   77:  'Ir' , \n   78:  'Pt' , \n   79:  'Au' , \n   80:  'Hg' , \n   81:  'Tl' , \n   82:  'Pb' , \n   83:  'Bi' , \n   84:  'Po' , \n   85:  'At' , \n   86:  'Rn' , \n   87:  'Fr' , \n   88:  'Ra' , \n   89:  'Ac' , \n   90:  'Th' , \n   91:  'Pa' , \n   92:  'U'  , \n   93:  'Np' , \n   94:  'Pu' , \n   95:  'Am' , \n   96:  'Cm' , \n   97:  'Bk' , \n   98:  'Cf' , \n   99:  'Es' , \n  100:  'Fm' , \n  101:  'Md' , \n  102:  'No' , \n  103:  'Lr' , \n  104:  'Rf' , \n  105:  'Db' , \n  106:  'Sg' , \n  107:  'Bh' , \n  108:  'Hs' , \n  109:  'Mt' , \n  110:  'Ds' , \n  111:  'Rg' , \n  112:  'Cn' , \n  114:  'Uuq', \n  116:  'Uuh'}\n\nNUCLEAR_CHARGE = {\n 'H'  :     1, \n 'He' :     2, \n 'Li' :     3, \n 'Be' :     4, \n 'B'  :     5, \n 'C'  :     6, \n 'N'  :     7, \n 'O'  :     8, \n 'F'  :     9, \n 'Ne' :    10, \n 'Na' :    11, \n 'Mg' :    12, \n 'Al' :    13, \n 'Si' :    14, \n 'P'  :    15, \n 'S'  :    16, \n 'Cl' :    17, \n 'Ar' :    18, \n 'K'  :    19, \n 'Ca' :    20, \n 'Sc' :    21, \n 'Ti' :    22, \n 'V'  :    23, \n 'Cr' :    24, \n 'Mn' :    25, \n 'Fe' :    26, \n 'Co' :    27, \n 'Ni' :    28, \n 'Cu' :    29, \n 'Zn' :    30, \n 'Ga' :    31, \n 'Ge' :    32, \n 'As' :    33, \n 'Se' :    34, \n 'Br' :    35, \n 'Kr' :    36, \n 'Rb' :    37, \n 'Sr' :    38, \n 'Y'  :    39, \n 'Zr' :    40, \n 'Nb' :    41, \n 'Mo' :    42, \n 'Tc' :    43, \n 'Ru' :    44, \n 'Rh' :    45, \n 'Pd' :    46, \n 'Ag' :    47, \n 'Cd' :    48, \n 'In' :    49, \n 'Sn' :    50, \n 'Sb' :    51, \n 'Te' :    52, \n 'I'  :    53, \n 'Xe' :    54, \n 'Cs' :    55, \n 'Ba' :    56, \n 'La' :    57, \n 'Ce' :    58, \n 'Pr' :    59, \n 'Nd' :    60, \n 'Pm' :    61, \n 'Sm' :    62, \n 'Eu' :    63, \n 'Gd' :    64, \n 'Tb' :    65, \n 'Dy' :    66, \n 'Ho' :    67, \n 'Er' :    68, \n 'Tm' :    69, \n 'Yb' :    70, \n 'Lu' :    71, \n 'Hf' :    72, \n 'Ta' :    73, \n 'W'  :    74, \n 'Re' :    75, \n 'Os' :    76, \n 'Ir' :    77, \n 'Pt' :    78, \n 'Au' :    79, \n 'Hg' :    80, \n 'Tl' :    81, \n 'Pb' :    82, \n 'Bi' :    83, \n 'Po' :    84, \n 'At' :    85, \n 'Rn' :    86, \n 'Fr' :    87, \n 'Ra' :    88, \n 'Ac' :    89, \n 'Th' :    90, \n 'Pa' :    91, \n 'U'  :    92, \n 'Np' :    93, \n 'Pu' :    94, \n 'Am' :    95, \n 'Cm' :    96, \n 'Bk' :    97, \n 'Cf' :    98, \n 'Es' :    99, \n 'Fm' :   100, \n 'Md' :   101, \n 'No' :   102, \n 'Lr' :   103, \n 'Rf' :   104, \n 'Db' :   105, \n 'Sg' :   106, \n 'Bh' :   107, \n 'Hs' :   108, \n 'Mt' :   109, \n 'Ds' :   110, \n 'Rg' :   111, \n 'Cn' :   112, \n 'Uuq':   114, \n 'Uuh':   116}\n\n# Periodic table indexes\nPTP = {\n         1  :[1,1] ,2:  [1,8]#Row1\n\n        ,3  :[2,1] ,4:  [2,2]#Row2\\\n        ,5  :[2,3] ,6:  [2,4] ,7  :[2,5] ,8  :[2,6] ,9  :[2,7] ,10 :[2,8]\\\n\n        ,11 :[3,1] ,12: [3,2]#Row3\\\n        ,13 :[3,3] ,14: [3,4] ,15 :[3,5] ,16 :[3,6] ,17 :[3,7] ,18 :[3,8]\\\n\n        ,19 :[4,1] ,20: [4,2]#Row4\\\n        ,31 :[4,3] ,32: [4,4] ,33 :[4,5] ,34 :[4,6] ,35 :[4,7] ,36 :[4,8]\\\n        ,21 :[4,9] ,22: [4,10],23 :[4,11],24 :[4,12],25 :[4,13],26 :[4,14],27 :[4,15],28 :[4,16],29 :[4,17],30 :[4,18]\\\n\n        ,37 :[5,1] ,38: [5,2]#Row5\\\n        ,49 :[5,3] ,50: [5,4] ,51 :[5,5] ,52 :[5,6] ,53 :[5,7] ,54 :[5,8]\\\n        ,39 :[5,9] ,40: [5,10],41 :[5,11],42 :[5,12],43 :[5,13],44 :[5,14],45 :[5,15],46 :[5,16],47 :[5,17],48 :[5,18]\\\n\n        ,55 :[6,1] ,56: [6,2]#Row6\\\n        ,81 :[6,3] ,82: [6,4] ,83 :[6,5] ,84 :[6,6] ,85 :[6,7] ,86 :[6,8]\n               ,72: [6,10],73 :[6,11],74 :[6,12],75 :[6,13],76 :[6,14],77 :[6,15],78 :[6,16],79 :[6,17],80 :[6,18]\\\n        ,57 :[6,19],58: [6,20],59 :[6,21],60 :[6,22],61 :[6,23],62 :[6,24],63 :[6,25],64 :[6,26],65 :[6,27],66 :[6,28],67 :[6,29],68 :[6,30],69 :[6,31],70 :[6,32],71 :[6,33]\\\n\n        ,87 :[7,1] ,88: [7,2]#Row7\\\n        ,113:[7,3] ,114:[7,4] ,115:[7,5] ,116:[7,6] ,117:[7,7] ,118:[7,8]\\\n               ,104:[7,10],105:[7,11],106:[7,12],107:[7,13],108:[7,14],109:[7,15],110:[7,16],111:[7,17],112:[7,18]\\\n        ,89 :[7,19],90: [7,20],91 :[7,21],92 :[7,22],93 :[7,23],94 :[7,24],95 :[7,25],96 :[7,26],97 :[7,27],98 :[7,28],99 :[7,29],100:[7,30],101:[7,31],101:[7,32],102:[7,14],103:[7,33]}\n\nQtNm = {\n    #Row1\n    1  :[1,0,0,1./2.]\n    ,2:  [1,0,0,-1./2.]\n\n\n    #Row2\n    ,3  :[2,0,0,1./2.]\n    ,4: [2,0,0,-1./2.]\n\n    ,5  :[2,-1,1,1./2.],   6: [2,0,1,1./2.]  , 7  : [2,1,1,1./2.]\n    ,8  : [2,-1,1,-1./2.] ,9: [2,0,1,-1./2.] ,10 :[2,1,1,-1./2.]\n\n\n    #Row3\n    ,11 :[3,0,0,1./2.]\n    ,12: [3,0,0,-1./2.]\n\n    ,13 :[3,-1,1,1./2.] ,  14: [3,0,1,1./2.] ,   15 :[3,1,1,1./2.]\n    ,16 :[3,-1,1,-1./2.]  ,17 :[3,0,1,-1./2.]  ,18 :[3,1,1,-1./2.]\n\n\n    #Row3\n    ,19 :[4,0,0,1./2.]\n    ,20: [4,0,0,-1./2.]\n\n    ,31 :[4,-1,2,1./2.] , 32: [4,0,1,1./2.]  , 33 :[4,1,1,1./2.]\n    ,34 :[4,-1,1,-1./2.] ,35 :[4,0,1,-1./2.] ,36 :[4,1,1,-1./2.]\n\n    ,21 :[4,-2,2,1./2.],  22:[4,-1,2,1./2.],  23 :[4,0,2,1./2.], 24 :[4,1,2,1./2.], 25 :[4,2,2,1./2.]\n    ,26 :[4,-2,2,-1./2.], 27:[4,-1,2,-1./2.], 28 :[4,0,2,-1./2.],29 :[4,1,2,-1./2.],30 :[4,2,2,-1./2.]\n\n\n    #Row5\n    ,37 :[5,0,0,1./2.]\n    ,38: [5,0,0,-1./2.]\n\n    ,49 :[5,-1,1,1./2.] ,  50: [5,0,1,1./2.]  ,  51 :[5,1,1,1./2.]\n    ,52 :[5,-1,1,-1./2.]  ,53 :[5,0,1,-1./2.]  ,54 :[5,1,1,-1./2.]\n\n\n    ,39 :[5,-2,2,1./2.], 40:[5,-1,2,1./2.],   41 :[5,0,2,1./2.], 42 :[5,1,2,1./2.], 43 :[5,2,2,1./2.]\n    ,44 :[5,-2,2,-1./2.],45 :[5,-1,2,-1./2.],46 :[5,0,2,-1./2.],47 :[5,1,2,-1./2.],48 :[5,2,2,-1./2.]\n\n\n    #Row6\n    ,55 :[6,0,0,1./2.]\n    ,56: [6,0,0,-1./2.]\n\n    ,81 :[6,-1,1,1./2.] ,82: [6,0,1,1./2.] ,83: [6,1,1,1./2.]\n    ,84 :[6,-1,1,-1./2.] ,85 :[6,0,1,-1./2.] ,86 :[6,1,1,-1./2.]\n\n    ,71 :[6,-2,2,1./2.], 72: [6,-1,2,1./2.],  73 :[6,0,2,1./2.], 74 :[6,1,2,1./2.], 75 :[6,2,2,1./2.]\n    ,76 :[6,-2,2,-1./2.],77 :[6,-1,2,-1./2.],78 :[6,0,2,-1./2.],79 :[6,1,2,-1./2.],80 :[6,2,2,-1./2.]\n\n    ,57 :[6,-3,3,1./2.], 58: [6,-2,3,1./2.],  59 :[6,-1,3,1./2.], 60 :[6,0,3,1./2.],  61 :[6,1,3,1./2.], 62 :[6,2,3,1./2.], 63 :[6,3,3,1./2.]\n    ,64 :[6,-3,3,-1./2.],65 :[6,-2,3,-1./2.],66 :[6,-1,3,-1./2.],67 :[6,0,3,-1./2.],68 :[6,1,3,-1./2.],69 :[6,2,3,-1./2.],70 :[6,3,3,-1./2.]\n\n\n    #Row7\n    ,87 :[7,0,0,1./2.]\n    ,88: [7,0,0,-1./2.]\n\n    ,113:[7,-1,1,1./2.] , 114:[7,0,1,1./2.] ,  115:[7,1,1,1./2.]\n    ,116:[7,-1,1,-1./2.] ,117:[7,0,1,-1./2.] ,118:[7,1,1,-1./2.]\n\n    ,103:[7,-2,2,1./2.], 104:[7,-1,2,1./2.],  105:[7,0,2,1./2.], 106:[7,1,2,1./2.],  107:[7,2,2,1./2.]\n    ,108:[7,-2,2,-1./2.],109:[7,-1,2,-1./2.],110:[7,0,2,-1./2.],111:[7,1,2,-1./2.],112:[7,2,2,-1./2.]\n\n    ,89 :[7,-3,3,1./2.], 90: [7,-2,3,1./2.],  91 :[7,-1,3,1./2.], 92 :[7,0,3,1./2.],  93 :[7,1,3,1./2.],  94 :[7,2,3,1./2.],  95 :[7,3,3,1./2.]\n    ,96 :[7,-3,3,-1./2.],97 :[7,-2,3,-1./2.],98 :[7,-1,3,-1./2.],99 :[7,0,3,-1./2.],100:[7,1,3,-1./2.],101:[7,2,3,-1./2.],102:[7,3,3,-1./2.]}\n\n\n\ndef QNum_distance(a,b, n_width, m_width, l_width, s_width):\n    \"\"\" Calculate stochiometric distance\n        a -- nuclear charge of element a\n        b -- nuclear charge of element b\n        r_width -- sigma in row-direction\n        c_width -- sigma in column direction\n    \"\"\"\n\n    na = QtNm[int(a)][0]\n    nb = QtNm[int(b)][0]\n\n    ma = QtNm[int(a)][1]\n    mb = QtNm[int(b)][1]\n\n    la = QtNm[int(a)][2]\n    lb = QtNm[int(b)][2]\n\n    sa = QtNm[int(a)][3]\n    sb = QtNm[int(b)][3]\n\n    return  np.exp(-(na - nb)**2/(4 * n_width**2)\n                   -(ma - mb)**2/(4 * m_width**2)\n                   -(la - lb)**2/(4 * l_width**2)\n                   -(sa - sb)**2/(4 * s_width**2))\n\ndef gen_QNum_distances(emax=100, n_width = 0.001, m_width = 0.001, l_width = 0.001, s_width = 0.001):\n    \"\"\" Generate stochiometric ditance matrix\n        emax -- Largest element\n        r_width -- sigma in row-direction\n        c_width -- sigma in column direction\n    \"\"\"\n\n    pd = np.zeros((emax,emax))\n\n    for i in range(emax):\n        for j in range(emax):\n\n            pd[i,j] = QNum_distance(i+1, j+1, n_width, m_width, l_width, s_width)\n\n    return pd\n\ndef periodic_distance(a, b, r_width, c_width):\n    \"\"\" Calculate stochiometric distance\n\n        a -- nuclear charge of element a\n        b -- nuclear charge of element b\n        r_width -- sigma in row-direction\n        c_width -- sigma in column direction\n    \"\"\"\n\n    ra = PTP[int(a)][0]\n    rb = PTP[int(b)][0]\n    ca = PTP[int(a)][1]\n    cb = PTP[int(b)][1]\n\n    # return (r_width**2 * c_width**2) / ((r_width**2 + (ra - rb)**2) * (c_width**2 + (ca - cb)**2))\n\n    return np.exp(-(ra - rb)**2/(4 * r_width**2)-(ca - cb)**2/(4 * c_width**2))\n\n\ndef gen_pd(emax=100, r_width=0.001, c_width=0.001):\n    \"\"\" Generate stochiometric ditance matrix\n\n        emax -- Largest element\n        r_width -- sigma in row-direction\n        c_width -- sigma in column direction\n    \"\"\"\n\n    pd = np.zeros((emax,emax))\n\n    for i in range(emax):\n        for j in range(emax):\n\n            pd[i,j] = periodic_distance(i+1, j+1, r_width, c_width)\n\n    return pd\n\n\ndef gen_custom(e_vec, emax=100):\n    \"\"\" Generate stochiometric ditance matrix\n        emax -- Largest element\n        r_width -- sigma in row-direction\n        c_width -- sigma in column direction\n    \"\"\"\n\n    def check_if_unique(iterator):\n        return len(set(iterator)) == 1\n\n    num_dims = []\n\n    for k,v in e_vec.items():\n        assert isinstance(k,int), 'Error! Keys need to be int'\n        num_dims.append(len(v))\n\n    assert check_if_unique(num_dims), 'Error! Unequal number of dimensions'\n\n\n    tmp = np.zeros((emax,num_dims[0]))\n\n    for k,v in e_vec.items():\n        tmp[k,:] = copy(v)\n    pd = np.dot(tmp,tmp.T)\n\n    return pd\n\ndef get_alchemy(alchemy, emax=100, r_width=0.001, c_width=0.001, elemental_vectors={}, \\\n                n_width = 0.001, m_width = 0.001, l_width = 0.001, s_width = 0.001):\n\n\n    if (type(alchemy) == np.ndarray):\n\n        doalchemy = True\n        return doalchemy, alchemy\n\n    elif (alchemy == \"off\"):\n\n        pd = np.eye(emax)\n        doalchemy = False\n\n        return doalchemy, pd\n\n    elif (alchemy == \"periodic-table\"):\n\n        pd = gen_pd(emax=emax, r_width=r_width, c_width=c_width)\n        doalchemy = True\n\n        return doalchemy, pd\n\n\n    elif (alchemy == \"quantum-numbers\"):\n        pd = gen_QNum_distances(emax=emax, n_width = n_width, m_width = m_width,\n                                          l_width = l_width, s_width = s_width)\n        doalchemy = True\n\n        return doalchemy, pd\n\n    elif (alchemy == \"custom\"):\n\n        pd = gen_custom(elemental_vectors,emax)\n        doalchemy = True\n\n\n        return doalchemy, pd\n\n    else:\n\n        print(\"QML ERROR: Unknown alchemical method specified:\", alchemy)\n        exit(1)\n"
  },
  {
    "path": "qml/utils/compound.py",
    "content": "# MIT License\n#\n# Copyright (c) 2016-2018 Anders Steen Christensen, Felix Faber, Lars Andersen Bratholm\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\nfrom __future__ import print_function\n\nfrom six import string_types\nimport numpy as np\nimport collections\n\nfrom ..utils import NUCLEAR_CHARGE\n\nfrom ..representations import generate_coulomb_matrix\nfrom ..representations import generate_atomic_coulomb_matrix\nfrom ..representations import generate_bob\nfrom ..representations import generate_eigenvalue_coulomb_matrix\nfrom ..representations import generate_slatm\n\nfrom ..fchl import generate_representation as generate_fchl_representation\n\nfrom ..representations.facsf import fgenerate_acsf, fgenerate_acsf_and_gradients\n\nclass Compound(object):\n    \"\"\" The ``Compound`` class is used to store data from  \n\n        :param xyz: Option to initialize the ``Compound`` with data from an XYZ file.\n        :type xyz: string\n    \"\"\"\n\n    def __init__(self, xyz = None):\n\n        empty_array = np.asarray([], dtype = float)\n\n        self.molid = float(\"nan\")\n        self.name = None\n\n        # Information about the compound\n        self.natoms = float(\"nan\")\n        self.natypes = {}\n        self.atomtypes = []\n        self.atomtype_indices = collections.defaultdict(list)\n        self.nuclear_charges = empty_array\n        self.coordinates = empty_array\n        self.active_atoms = empty_array\n        self.unit_cell = None\n\n        # Container for misc properties\n        self.energy = float(\"nan\")\n        self.properties = empty_array\n        self.properties2 = empty_array\n\n        # Representations:\n        self.representation = empty_array\n\n        if xyz is not None:\n            self.read_xyz(xyz)\n\n    def generate_coulomb_matrix(self, size = 23, sorting = \"row-norm\", indices = None):\n        \"\"\" Creates a Coulomb Matrix representation of a molecule.\n            A matrix :math:`M` is constructed with elements\n\n            .. math::\n\n                M_{ij} =\n                  \\\\begin{cases}\n                     \\\\tfrac{1}{2} Z_{i}^{2.4} & \\\\text{if } i = j \\\\\\\\\n                     \\\\frac{Z_{i}Z_{j}}{\\\\| {\\\\bf R}_{i} - {\\\\bf R}_{j}\\\\|}       & \\\\text{if } i \\\\neq j\n                  \\\\end{cases},\n\n            where :math:`i` and :math:`j` are atom indices, :math:`Z` is nuclear charge and\n            :math:`\\\\bf R` is the coordinate in euclidean space.\n            if ``sorting = 'row-norm'``, the atom indices are reordered such that\n\n                :math:`\\\\sum_j M_{1j}^2 \\\\geq \\\\sum_j M_{2j}^2 \\\\geq ... \\\\geq \\\\sum_j M_{nj}^2`\n\n            The upper triangular of M, including the diagonal, is concatenated to a 1D\n            vector representation.\n            The representation is calculated using an OpenMP parallel Fortran routine.\n\n            :param size: The size of the largest molecule supported by the representation\n            :type size: integer\n            :param sorting: How the atom indices are sorted ('row-norm', 'unsorted')\n            :type sorting: string\n\n            :return: 1D representation - shape (size(size+1)/2,)\n            :rtype: numpy array\n        \"\"\"\n\n        self.representation = generate_coulomb_matrix(self.nuclear_charges, \n            self.coordinates, size = size, sorting = sorting)\n\n    def generate_eigenvalue_coulomb_matrix(self, size = 23):\n        \"\"\" Creates an eigenvalue Coulomb Matrix representation of a molecule.\n            A matrix :math:`M` is constructed with elements\n\n            .. math::\n\n                M_{ij} =\n                  \\\\begin{cases}\n                     \\\\tfrac{1}{2} Z_{i}^{2.4} & \\\\text{if } i = j \\\\\\\\\n                     \\\\frac{Z_{i}Z_{j}}{\\\\| {\\\\bf R}_{i} - {\\\\bf R}_{j}\\\\|}       & \\\\text{if } i \\\\neq j\n                  \\\\end{cases},\n\n            where :math:`i` and :math:`j` are atom indices, :math:`Z` is nuclear charge and\n            :math:`\\\\bf R` is the coordinate in euclidean space.\n            The molecular representation of the molecule is then the sorted eigenvalues of M.\n            The representation is calculated using an OpenMP parallel Fortran routine.\n\n            :param size: The size of the largest molecule supported by the representation\n            :type size: integer\n\n            :return: 1D representation - shape (size, )\n            :rtype: numpy array\n        \"\"\"\n\n        self.representation = generate_eigenvalue_coulomb_matrix(\n                self.nuclear_charges, self.coordinates, size = size)\n\n    def generate_atomic_coulomb_matrix(self, size = 23, sorting = \"row-norm\", \n            central_cutoff = 1e6, central_decay = -1, interaction_cutoff = 1e6, interaction_decay = -1,\n            indices = None):\n        \"\"\" Creates a Coulomb Matrix representation of the local environment of a central atom.\n            For each central atom :math:`k`, a matrix :math:`M` is constructed with elements\n\n            .. math::\n\n                M_{ij}(k) =\n                  \\\\begin{cases}\n                     \\\\tfrac{1}{2} Z_{i}^{2.4} \\\\cdot f_{ik}^2 & \\\\text{if } i = j \\\\\\\\\n                     \\\\frac{Z_{i}Z_{j}}{\\\\| {\\\\bf R}_{i} - {\\\\bf R}_{j}\\\\|} \\\\cdot f_{ik}f_{jk}f_{ij} & \\\\text{if } i \\\\neq j\n                  \\\\end{cases},\n\n            where :math:`i`, :math:`j` and :math:`k` are atom indices, :math:`Z` is nuclear charge and\n            :math:`\\\\bf R` is the coordinate in euclidean space.\n\n            :math:`f_{ij}` is a function that masks long range effects:\n\n            .. math::\n\n                f_{ij} =\n                  \\\\begin{cases}\n                     1 & \\\\text{if } \\\\|{\\\\bf R}_{i} - {\\\\bf R}_{j} \\\\| \\\\leq r - \\Delta r \\\\\\\\\n                     \\\\tfrac{1}{2} \\\\big(1 + \\\\cos\\\\big(\\\\pi \\\\tfrac{\\\\|{\\\\bf R}_{i} - {\\\\bf R}_{j} \\\\|\n                        - r + \\Delta r}{\\Delta r} \\\\big)\\\\big)     \n                        & \\\\text{if } r - \\Delta r < \\\\|{\\\\bf R}_{i} - {\\\\bf R}_{j} \\\\| \\\\leq r - \\Delta r \\\\\\\\\n                     0 & \\\\text{if } \\\\|{\\\\bf R}_{i} - {\\\\bf R}_{j} \\\\| > r\n                  \\\\end{cases},\n\n            where the parameters ``central_cutoff`` and ``central_decay`` corresponds to the variables\n            :math:`r` and :math:`\\Delta r` respectively for interactions involving the central atom,\n            and ``interaction_cutoff`` and ``interaction_decay`` corresponds to the variables\n            :math:`r` and :math:`\\Delta r` respectively for interactions not involving the central atom.\n\n            if ``sorting = 'row-norm'``, the atom indices are ordered such that\n\n                :math:`\\\\sum_j M_{1j}(k)^2 \\\\geq \\\\sum_j M_{2j}(k)^2 \\\\geq ... \\\\geq \\\\sum_j M_{nj}(k)^2`\n\n            if ``sorting = 'distance'``, the atom indices are ordered such that\n\n            .. math::\n\n                \\\\|{\\\\bf R}_{1} - {\\\\bf R}_{k}\\\\| \\\\leq \\\\|{\\\\bf R}_{2} - {\\\\bf R}_{k}\\\\|\n                    \\\\leq ... \\\\leq \\\\|{\\\\bf R}_{n} - {\\\\bf R}_{k}\\\\|\n\n            The upper triangular of M, including the diagonal, is concatenated to a 1D\n            vector representation.\n\n            The representation can be calculated for a subset by either specifying\n            ``indices = [0,1,...]``, where :math:`[0,1,...]` are the requested atom indices,\n            or by specifying ``indices = 'C'`` to only calculate central carbon atoms.\n\n            The representation is calculated using an OpenMP parallel Fortran routine.\n\n            :param size: The size of the largest molecule supported by the representation\n            :type size: integer\n            :param sorting: How the atom indices are sorted ('row-norm', 'distance')\n            :type sorting: string\n            :param central_cutoff: The distance from the central atom, where the coulomb interaction\n                element will be zero\n            :type central_cutoff: float\n            :param central_decay: The distance over which the the coulomb interaction decays from full to none\n            :type central_decay: float\n            :param interaction_cutoff: The distance between two non-central atom, where the coulomb interaction\n                element will be zero\n            :type interaction_cutoff: float\n            :param interaction_decay: The distance over which the the coulomb interaction decays from full to none\n            :type interaction_decay: float\n            :param indices: Subset indices or atomtype\n            :type indices: Nonetype/array/string\n\n\n            :return: nD representation - shape (:math:`N_{atoms}`, size(size+1)/2)\n            :rtype: numpy array\n        \"\"\"\n\n\n        self.representation = generate_atomic_coulomb_matrix(\n            self.nuclear_charges, self.coordinates, size = size, indices = indices,\n            sorting = sorting, central_cutoff = central_cutoff, central_decay = central_decay,\n            interaction_cutoff = interaction_cutoff, interaction_decay = interaction_decay)\n\n    def generate_bob(self, size=23, asize = {\"O\":3, \"C\":7, \"N\":3, \"H\":16, \"S\":1}):\n        \"\"\" Creates a Bag of Bonds (BOB) representation of a molecule.\n            The representation expands on the coulomb matrix representation.\n            For each element a bag (vector) is constructed for self interactions\n            (e.g. ('C', 'H', 'O')).\n            For each element pair a bag is constructed for interatomic interactions\n            (e.g. ('CC', 'CH', 'CO', 'HH', 'HO', 'OO')), sorted by value.\n            The self interaction of element :math:`I` is given by\n\n                :math:`\\\\tfrac{1}{2} Z_{I}^{2.4}`,\n\n            with :math:`Z_{i}` being the nuclear charge of element :math:`i`\n            The interaction between atom :math:`i` of element :math:`I` and \n            atom :math:`j` of element :math:`J` is given by\n\n                :math:`\\\\frac{Z_{I}Z_{J}}{\\\\| {\\\\bf R}_{i} - {\\\\bf R}_{j}\\\\|}`\n\n            with :math:`R_{i}` being the euclidean coordinate of atom :math:`i`.\n            The sorted bags are concatenated to an 1D vector representation.\n            The representation is calculated using an OpenMP parallel Fortran routine.\n\n            :param asize: The maximum number of atoms of each element type supported by the representation\n            :type size: dictionary\n\n            :return: 1D representation\n            :rtype: numpy array\n        \"\"\"\n\n        self.representation = generate_bob(self.nuclear_charges, self.coordinates, \n                self.atomtypes, asize = asize)\n\n    def generate_fchl_representation(self, max_size = 23, cell=None, neighbors=24,cut_distance=5.0):\n        \"\"\"Generates the representation for the FCHL-kernel. Note that this representation is incompatible with generic ``qml.kernel.*`` kernels.\n    :param size: Max number of atoms in representation.\n    :type size: integer\n    \"\"\"\n        self.representation = generate_fchl_representation(self.coordinates,\n                self.nuclear_charges, max_size=max_size, cell=cell, neighbors=neighbors,cut_distance=cut_distance)\n\n        assert (self.representation).shape[0] == max_size, \"ERROR: Check FCHL descriptor size!\"\n\n    def generate_slatm(self, mbtypes,\n        local=False, sigmas=[0.05,0.05], dgrids=[0.03,0.03], rcut=4.8, pbc='000',\n        alchemy=False, rpower=6):\n        \"\"\"Generate Spectrum of London and Axillrod-Teller-Muto potential (SLATM) representation.\n    Both global (``local=False``) and local (``local=True``) SLATM are available.\n\n    A version that works for periodic boundary conditions will be released soon.\n\n\n    NOTE: You will need to run the ``get_slatm_mbtypes()`` function to get the ``mbtypes`` input (or generate it manually).\n\n    :param mbtypes: Many-body types for the whole dataset, including 1-, 2- and 3-body types. Could be obtained by calling ``get_slatm_mbtypes()``.\n    :type mbtypes: list\n    :param local: Generate a local representation. Defaulted to False (i.e., global representation); otherwise, atomic version.\n    :type local: bool\n    :param sigmas: Controlling the width of Gaussian smearing function for 2- and 3-body parts, defaulted to [0.05,0.05], usually these do not need to be adjusted.\n    :type sigmas: list\n    :param dgrids: The interval between two sampled internuclear distances and angles, defaulted to [0.03,0.03], no need for change, compromised for speed and accuracy.\n    :type dgrids: list\n    :param rcut: Cut-off radius, defaulted to 4.8 Angstrom.\n    :type rcut: float\n    :param alchemy: Swith to use the alchemy version of SLATM. (default=False)\n    :type alchemy: bool\n    :param pbc: defaulted to '000', meaning it's a molecule; the three digits in the string corresponds to x,y,z direction\n    :type pbc: string\n    :param rpower: The power of R in 2-body potential, defaulted to London potential (=6).\n    :type rpower: float\n    :return: 1D SLATM representation\n    :rtype: numpy array\n    \"\"\"\n\n        slatm = generate_slatm(self.coordinates, self.nuclear_charges, mbtypes, local=local, \n                sigmas=sigmas, dgrids=dgrids, rcut=rcut, unit_cell=self.unit_cell, \n                alchemy=alchemy, rpower=rpower)\n        if local: slatm = np.asarray(slatm)\n        self.representation = slatm\n\n    def generate_acsf(self, elements = [1,6,7,8,16], nRs2 = 3, nRs3 = 3, nTs = 3, eta2 = 1,\n                      eta3 = 1, zeta = 1, rcut = 5, acut = 5, bin_min=0.8, gradients = False):\n        \"\"\"\n        Generate the variant of atom-centered symmetry functions used in https://doi.org/10.1039/C7SC04934J\n\n        :param elements: list of unique nuclear charges (atom types)\n        :type elements: numpy array\n        :param nRs2: Number of gaussian basis functions in the two-body terms\n        :type nRs2: integer\n        :param nRs3: Number of gaussian basis functions in the three-body radial part\n        :type nRs3: integer\n        :param nTs: Number of basis functions in the three-body angular part\n        :type nTs: integer\n        :param eta2: Precision in the gaussian basis functions in the two-body terms\n        :type eta2: float\n        :param eta3: Precision in the gaussian basis functions in the three-body radial part\n        :type eta3: float\n        :param zeta: Precision parameter of basis functions in the three-body angular part\n        :type zeta: float\n        :param rcut: Cut-off radius of the two-body terms\n        :type rcut: float\n        :param acut: Cut-off radius of the three-body terms\n        :type acut: float\n        :param bin_min: the value at which to start binning the distances\n        :type bin_min: positive float\n        :param gradients: To return gradients or not\n        :type gradients: boolean\n        \"\"\"\n\n        Rs2 = np.linspace(bin_min, rcut, nRs2)\n        Rs3 = np.linspace(bin_min, acut, nRs3)\n        Ts = np.linspace(0, np.pi, nTs)\n        n_elements = len(elements)\n        natoms = len(self.coordinates)\n\n        rep_size = n_elements * nRs2 + (n_elements * (n_elements + 1)) // 2 * nRs3*nTs\n\n        if gradients:\n            self.representation, self.gradients = fgenerate_acsf_and_gradients(self.coordinates, \n                    self.nuclear_charges, elements, Rs2, Rs3, Ts, eta2, eta3, zeta, rcut, acut, natoms, rep_size)\n        else:\n            self.representation = fgenerate_acsf(self.coordinates, self.nuclear_charges, elements, Rs2, Rs3,\n                    Ts, eta2, eta3, zeta, rcut, acut, natoms, rep_size)\n\n    def read_xyz(self, filename):\n        \"\"\"(Re-)initializes the Compound-object with data from an xyz-file.\n\n        :param filename: Input xyz-filename or file-like obejct\n        :type filename: string or file-like object\n        \"\"\"\n\n        if isinstance(filename, string_types):\n            with open(filename, \"r\") as f:\n                lines = f.readlines()\n        else:\n            lines = filename.readlines()\n\n        self.natoms = int(lines[0])\n        self.atomtypes = []\n        self.nuclear_charges = np.empty(self.natoms, dtype=int)\n        self.coordinates = np.empty((self.natoms, 3), dtype=float)\n\n        # Give the Compound a name if it is a string\n        self.name = filename if isinstance(filename, string_types) else \"Compound\"\n\n        for i, line in enumerate(lines[2:self.natoms+2]):\n            tokens = line.split()\n\n            if len(tokens) < 4:\n                break\n\n            self.atomtypes.append(tokens[0])\n            self.atomtype_indices[tokens[0]].append(i)\n            self.nuclear_charges[i] = NUCLEAR_CHARGE[tokens[0]]\n    \n            self.coordinates[i] = np.asarray(tokens[1:4], dtype=float)\n   \n        self.natypes = dict([(key, len(value)) for key,value in self.atomtype_indices.items()])\n\n    def set_compounds(self, xyz, zs):\n        \"\"\"\n        Generating the compounds straight from XYZ rather than from the files.\n\n        :param xyz: coordinates\n        :type xyz: np array of shape (n_samples, n_atoms, 3)\n        :param zs: nuclear charges\n        :type zs: np array of shape (n_samples, n_atoms)\n        :return: None\n        \"\"\"\n\n        self.natoms = xyz.shape[0]\n        self.nuclear_charges = zs\n        self.coordinates = xyz\n        self.atomtypes = np.unique(zs)\n\n        self.name = \"Compound\"\n\n"
  },
  {
    "path": "qml/utils/utils.py",
    "content": "# MIT License\n#\n# Copyright (c) 2018 Silvia Amabilino, Lars Andersen Bratholm\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\n\nimport numpy as np\n\ndef is_positive(x):\n    return (not is_array_like(x) and is_numeric(x) and x > 0)\n\ndef is_positive_or_zero(x):\n    return (not is_array_like(x) and is_numeric(x) and x >= 0)\n\ndef is_array_like(x):\n    return isinstance(x, (tuple, list, np.ndarray))\n\ndef is_positive_integer(x):\n    return (not is_array_like(x) and _is_integer(x) and x > 0)\n\ndef is_positive_integer_or_zero(x):\n    return (not is_array_like(x) and _is_integer(x) and x >= 0)\n\ndef is_string(x):\n    return isinstance(x, str)\n\ndef is_dict(x):\n    return isinstance(x, dict)\n\ndef is_numeric(x):\n    return isinstance(x, (float, int))\n\ndef is_numeric_array(x):\n    if is_array_like(x) and np.asarray(x).size > 0:\n        try:\n            np.asarray(x, dtype=float)\n            return True\n        except (ValueError, TypeError):\n            return False\n    return False\n\ndef is_numeric_1d_array(x):\n    return is_numeric_array(x) and is_1d_array(x)\n\n# Accepts 2d arrays of shape (n,1) and (1,n) as well\ndef is_1d_array(x):\n    return is_array_like(x) and (np.asarray(x).ndim == 1 or np.asarray(x).ndim == 2 and 1 in np.asarray(x).shape)\n\n# Doesn't accept floats e.g. 1.0\ndef _is_integer(x):\n    return isinstance(x, int)\n    #return (is_numeric(x) and (float(x) == int(x)))\n\n# will intentionally accept 0, 1 as well\ndef is_bool(x):\n    return (x in (True, False))\n\ndef is_non_zero_integer(x):\n    return (_is_integer(x) and x != 0)\n\ndef _is_positive_array(x):\n    if is_numeric_array(x) and (np.asarray(x, dtype = float) > 0).all():\n        return True\n    return False\n\ndef _is_positive_or_zero_array(x):\n    if is_numeric_array(x) and (np.asarray(x, dtype = float) >= 0).all():\n        return True\n    return False\n\ndef _is_integer_array(x):\n    if is_numeric_array(x):\n        if (np.asarray(x, dtype = float) == np.asarray(x, dtype = int)).all():\n            return True\n    return False\n\ndef is_positive_integer_1d_array(x):\n    return is_positive_integer_array(x) and is_1d_array(x)\n\ndef is_positive_integer_array(x):\n    return (_is_integer_array(x) and _is_positive_array(x))\n\ndef is_positive_integer_or_zero_array(x):\n    return (_is_integer_array(x) and _is_positive_or_zero_array(x))\n\n# ------------- ** Checking inputs ** --------------------------\n\ndef check_global_representation(x):\n    \"\"\"\n    This function checks that the data passed through x corresponds to the descriptor in a numpy array of shape\n    (n_samples, n_features) containing floats.\n\n    :param x: array like\n    :return: numpy array of floats of shape (n_samples, n_features)\n    \"\"\"\n\n    if not is_array_like(x):\n        raise InputError(\"x should be array like.\")\n\n    x = np.asarray(x)\n\n    if len(x.shape) != 2:\n        raise InputError(\"x should be an array with 2 dimensions. Got %s\" % (len(x.shape)))\n\n    return x\n\ndef check_local_representation(x):\n    \"\"\"\n    This function checks that the data passed through x corresponds to the descriptor in a numpy array of shape\n    (n_samples, n_atoms, n_features) containing floats.\n\n    :param x: array like\n    :return: numpy array of floats of shape (n_samples, n_atoms, n_features)\n    \"\"\"\n\n    if not is_array_like(x):\n        raise InputError(\"x should be array like.\")\n\n    x = np.asarray(x)\n\n    if len(x.shape) != 3:\n        raise InputError(\"x should be an array with 3 dimensions. Got %s\" % (len(x.shape)))\n\n    return x\n\ndef check_y(y):\n    \"\"\"\n    This function checks that y is a one dimensional array of floats.\n\n    :param y: array like\n    :return: numpy array of shape (n_samples, 1)\n    \"\"\"\n    if not is_array_like(y):\n        raise InputError(\"y should be array like.\")\n\n    y = np.atleast_2d(y).T\n\n    return y\n\ndef check_sizes(x, y=None, dy=None, classes=None):\n    \"\"\"\n    This function checks that the different arrays have the correct number of dimensions.\n\n    :param x: array of 3 dimensions\n    :param y: array of 1 dimension\n    :param dy: array of 3 dimensions\n    :param classes: array of 2 dimensions\n    :return: None\n    \"\"\"\n\n    if dy is None and classes is None:\n\n        if x.shape[0] != y.shape[0]:\n            raise InputError(\"The descriptor and the properties should have the same first number of elements in the \"\n                             \"first dimension. Got %s and %s\" % (x.shape[0], y.shape[0]))\n\n    elif y is None and dy is None:\n        if classes is None:\n            raise InputError(\"Only x is not none.\")\n        else:\n            if x.shape[0] != classes.shape[0]:\n                raise InputError(\"Different number of samples in the descriptor and the classes: %s and %s.\" % (x.shape[0], classes.shape[0]))\n            if len(x.shape) == 3:\n                if x.shape[1] != classes.shape[1]:\n                    raise InputError(\"The number of atoms in the descriptor and in the classes is different: %s and %s.\" % (x.shape[1], classes.shape[1]))\n\n    elif dy is None and classes is not None:\n\n        if x.shape[0] != y.shape[0] or x.shape[0] != classes.shape[0]:\n            raise InputError(\"All x, y and classes should have the first number of elements in the first dimension. Got \"\n                             \"%s, %s and %s\" % (x.shape[0], y.shape[0], classes.shape[0]))\n\n        if len(x.shape) == 3:\n            if x.shape[1] != classes.shape[1]:\n                raise InputError(\"x and classes should have the same number of elements in the 2nd dimension. Got %s \"\n                                 \"and %s\" % (x.shape[1], classes.shape[1]))\n\n    else:\n\n        if x.shape[0] != y.shape[0] or x.shape[0] != dy.shape[0] or x.shape[0] != classes.shape[0]:\n            raise InputError(\"All x, y, dy and classes should have the first number of elements in the first dimension. Got \"\n                             \"%s, %s, %s and %s\" % (x.shape[0], y.shape[0], dy.shape[0], classes.shape[0]))\n\n        if x.shape[1] != dy.shape[1] or x.shape[1] != classes.shape[1]:\n            raise InputError(\"x, dy and classes should have the same number of elements in the 2nd dimension. Got %s, %s \"\n                             \"and %s\" % (x.shape[1], dy.shape[1], classes.shape[1]))\n\ndef check_dy(dy):\n    \"\"\"\n    This function checks that dy is a three dimensional array with the 3rd dimension equal to 3.\n\n    :param dy: array like\n    :return: numpy array of floats of shape (n_samples, n_atoms, 3)\n    \"\"\"\n\n    if dy is None:\n        approved_dy = dy\n    else:\n        if not is_array_like(dy):\n            raise InputError(\"dy should be array like.\")\n\n        dy = np.asarray(dy)\n\n        if len(dy.shape) != 3:\n            raise InputError(\"dy should be an array with 3 dimensions. Got %s\" % (len(dy.shape)))\n\n        if dy.shape[-1] != 3:\n            raise InputError(\"The last dimension of the array dy should be 3. Got %s\" % (dy.shape[-1]))\n\n        approved_dy = dy\n\n    return approved_dy\n\ndef check_classes(classes):\n    \"\"\"\n    This function checks that the classes is a numpy array of shape (n_samples, n_atoms) of ints\n    :param classes: array like\n    :return: numpy array of ints of shape (n_samples, n_atoms)\n    \"\"\"\n\n    if classes is None:\n        approved_classes = classes\n    else:\n        if not is_array_like(classes):\n            raise InputError(\"classes should be array like.\")\n\n        if not is_positive_integer_or_zero_array(classes):\n            raise InputError(\"classes should be an array of ints.\")\n\n        classes = np.asarray(classes)\n\n        if len(classes.shape) != 2:\n            raise InputError(\"classes should be an array with 2 dimensions. Got %s\" % (len(classes.shape)))\n        approved_classes = classes\n\n    return approved_classes\n\n# ------------ ** Utility functions ** ----------------\n\ndef get_unique(x):\n    \"\"\"\n    Gets all unique elements in lists of lists\n    \"\"\"\n    elements = list(set(item for l in x for item in l))\n    return sorted(elements)\n\ndef get_pairs(x):\n    \"\"\"\n    Get all unique pairs. E.g. x = [1,2,3] will return\n    [[1, 1], [1, 2], [1, 3], [2, 2], [2, 3], [3, 3]]\n    \"\"\"\n    pairs = []\n    for i,v in enumerate(x):\n        for w in x[i:]:\n            pairs.append([v,w])\n    return pairs\n\n\n# Custom exception to raise when we intentinoally catch an error\n# This way we can test that the right error was raised in test cases\nclass InputError(Exception):\n    pass\n    #def __init__(self, msg, loc):\n    #    self.msg = msg\n    #    self.loc = loc\n    #def __str__(self):\n    #    return repr(self.msg)\n\ndef ceil(a, b):\n    \"\"\"\n    Returns a/b rounded up to nearest integer.\n\n    \"\"\"\n    return -(-a//b)\n\ndef get_batch_size(batch_size, n_samples):\n\n    if batch_size > n_samples:\n        print(\"Warning: batch_size larger than sample size. It is going to be clipped\")\n        return min(n_samples, batch_size)\n\n    # see if the batch size can be modified slightly to make sure the last batch is similar in size\n    # to the rest of the batches\n    # This is always less that the requested batch size, so no memory issues should arise\n\n    better_batch_size = ceil(n_samples, ceil(n_samples, batch_size))\n    return better_batch_size\n\n"
  },
  {
    "path": "requirements.txt",
    "content": "numpy>=1.13\nscipy\nscikit-learn\nsix\n"
  },
  {
    "path": "setup.py",
    "content": "import sys\nfrom numpy.distutils.core import Extension, setup\n\nfrom mkldiscover import mkl_exists\n\n__author__ = \"Anders S. Christensen\"\n__copyright__ = \"Copyright 2016\"\n__credits__ = [\"Anders S. Christensen et al. (2016) https://github.com/qmlcode/qml\"]\n__license__ = \"MIT\"\n__version__ = \"0.4.0.12\"\n__maintainer__ = \"Anders S. Christensen\"\n__email__ = \"andersbiceps@gmail.com\"\n__status__ = \"Beta\"\n__description__ = \"Quantum Machine Learning\"\n__url__ = \"https://github.com/qmlcode/qml\"\n\n\nFORTRAN = \"f90\"\n\n# GNU (default)\nCOMPILER_FLAGS = [\"-O3\", \"-fopenmp\", \"-m64\", \"-march=native\", \"-fPIC\",\n                    \"-Wno-maybe-uninitialized\", \"-Wno-unused-function\", \"-Wno-cpp\"]\nLINKER_FLAGS = [\"-lgomp\"]\n# MATH_LINKER_FLAGS = [\"-lblas\", \"-llapack\", \"-latlas\", \"-fopenmp\"]\nMATH_LINKER_FLAGS = [\"-lblas\", \"-llapack\"]\n\n# UNCOMMENT TO FORCE LINKING TO MKL with GNU compilers:\nif mkl_exists(verbose=True):\n    LINKER_FLAGS = [\"-lgomp\", \"-lpthread\", \"-lm\", \"-ldl\"]\n    MATH_LINKER_FLAGS = [\"-L${MKLROOT}/lib/intel64\", \"-lmkl_rt\"]\n\n# For clang without OpenMP: (i.e. most Apple/mac system)\nif sys.platform == \"darwin\" and all([\"gnu\" not in arg for arg in sys.argv]):\n    COMPILER_FLAGS = [\"-O3\", \"-m64\", \"-march=native\", \"-fPIC\"]\n    LINKER_FLAGS = []\n    # MATH_LINKER_FLAGS = [\"-lblas\", \"-llapack\", \"-latlas\", \"-fopenmp\"]\n    MATH_LINKER_FLAGS = [\"-lblas\", \"-llapack\"]\n\n\n# Intel\nif any([\"intelem\" in arg for arg in sys.argv]):\n    COMPILER_FLAGS = [\"-xHost\", \"-O3\", \"-axAVX\", \"-qopenmp\"]\n    LINKER_FLAGS = [\"-liomp5\", \"-lpthread\", \"-lm\", \"-ldl\"]\n    MATH_LINKER_FLAGS = [\"-L${MKLROOT}/lib/intel64\", \"-lmkl_rt\"]\n\n\next_fkernels = Extension(name = '.kernels.fkernels',\n                          sources = [\n                          'qml/kernels/fkernels.f90',\n                          'qml/kernels/fkpca.f90',\n                              ],\n                          extra_f90_compile_args = COMPILER_FLAGS,\n                          extra_f77_compile_args = COMPILER_FLAGS,\n                          extra_compile_args = COMPILER_FLAGS,\n                          extra_link_args = LINKER_FLAGS + MATH_LINKER_FLAGS,\n                          language = FORTRAN,\n                          f2py_options=['--quiet'])\n\next_fgradient_kernels = Extension(name = '.kernels.fgradient_kernels',\n                          sources = ['qml/kernels/fgradient_kernels.f90'],\n                          extra_f90_compile_args = COMPILER_FLAGS,\n                          extra_f77_compile_args = COMPILER_FLAGS,\n                          extra_compile_args = COMPILER_FLAGS,\n                          extra_link_args = LINKER_FLAGS + MATH_LINKER_FLAGS,\n                          language = FORTRAN,\n                          f2py_options=['--quiet'])\n\next_ffchl_module = Extension(name = '.fchl.ffchl_module',\n                          sources = [\n                              'qml/fchl/ffchl_module.f90',\n                              'qml/fchl/ffchl_kernel_types.f90',\n                              'qml/fchl/ffchl_kernels.f90',\n                              'qml/fchl/ffchl_scalar_kernels.f90',\n                              'qml/fchl/ffchl_force_kernels.f90',\n                              'qml/fchl/ffchl_electric_field_kernels.f90',\n                              ],\n                          extra_f90_compile_args = COMPILER_FLAGS,\n                          extra_f77_compile_args = COMPILER_FLAGS,\n                          extra_compile_args = COMPILER_FLAGS ,\n                          extra_link_args = LINKER_FLAGS + MATH_LINKER_FLAGS,\n                          language = FORTRAN,\n                          f2py_options=['--quiet'])\n\next_farad_kernels = Extension(name = '.arad.farad_kernels',\n                          sources = ['qml/arad/farad_kernels.f90'],\n                          extra_f90_compile_args = COMPILER_FLAGS,\n                          extra_f77_compile_args = COMPILER_FLAGS,\n                          extra_compile_args = COMPILER_FLAGS,\n                          extra_link_args = LINKER_FLAGS,\n                          language = FORTRAN,\n                          f2py_options=['--quiet'])\n\next_frepresentations = Extension(name = '.representations.frepresentations',\n                          sources = ['qml/representations/frepresentations.f90'],\n                          extra_f90_compile_args = COMPILER_FLAGS,\n                          extra_f77_compile_args = COMPILER_FLAGS,\n                          extra_compile_args = COMPILER_FLAGS,\n                          extra_link_args = MATH_LINKER_FLAGS + LINKER_FLAGS,\n                          language = FORTRAN,\n                          f2py_options=['--quiet'])\n\next_fdistance = Extension(name = '.kernels.fdistance',\n                          sources = ['qml/kernels/fdistance.f90'],\n                          extra_f90_compile_args = COMPILER_FLAGS,\n                          extra_f77_compile_args = COMPILER_FLAGS,\n                          extra_compile_args = COMPILER_FLAGS,\n                          extra_link_args = LINKER_FLAGS,\n                          language = FORTRAN,\n                          f2py_options=['--quiet'])\n\next_fslatm = Extension(name = '.representations.fslatm',\n                          sources = ['qml/representations/fslatm.f90'],\n                          extra_f90_compile_args = COMPILER_FLAGS,\n                          extra_f77_compile_args = COMPILER_FLAGS,\n                          extra_compile_args = COMPILER_FLAGS,\n                          extra_link_args = LINKER_FLAGS,\n                          language = FORTRAN,\n                          f2py_options=['--quiet'])\n\next_fsolvers = Extension(name = '.math.fsolvers',\n                          sources = ['qml/math/fsolvers.f90'],\n                          extra_f90_compile_args = COMPILER_FLAGS,\n                          extra_f77_compile_args = COMPILER_FLAGS,\n                          extra_compile_args = COMPILER_FLAGS,\n                          extra_link_args = MATH_LINKER_FLAGS + LINKER_FLAGS,\n                          language = FORTRAN,\n                          f2py_options=['--quiet'])\n\next_facsf = Extension(name = '.representations.facsf',\n                          sources = ['qml/representations/facsf.f90'],\n                          extra_f90_compile_args = COMPILER_FLAGS,\n                          extra_f77_compile_args = COMPILER_FLAGS,\n                          extra_compile_args = COMPILER_FLAGS,\n                          extra_link_args = LINKER_FLAGS,\n                          language = FORTRAN,\n                          f2py_options=['--quiet'])\n\ndef requirements():\n    with open('requirements.txt') as f:\n        return [line.rstrip() for line in f]\n\n\n# use README.md as long description\ndef readme():\n    with open('README.rst') as f:\n        return f.read()\n\n\ndef setup_qml():\n\n    setup(\n\n        name=\"qml\",\n        packages=[\n            'qml',\n            'qml.aglaia',\n            'qml.arad',\n            'qml.fchl',\n            'qml.kernels',\n            'qml.math',\n            'qml.representations',\n            'qml.qmlearn',\n            'qml.utils',\n            'qml.models'\n            ],\n\n        # metadata\n        version=__version__,\n        author=__author__,\n        author_email=__email__,\n        platforms = 'Any',\n        description = __description__,\n        long_description = readme(),\n        keywords = ['Machine Learning', 'Quantum Chemistry'],\n        classifiers = [],\n        url = __url__,\n        install_requires = requirements(),\n\n        # set up package contents\n\n        ext_package = 'qml',\n        ext_modules = [\n              ext_ffchl_module,\n              ext_fkernels,\n              ext_fgradient_kernels,\n              ext_frepresentations,\n              ext_fslatm,\n              ext_fsolvers,\n              ext_facsf,\n              ext_fdistance,\n              ext_farad_kernels,\n        ],\n)\n\n\nif __name__ == '__main__':\n\n    setup_qml()\n"
  },
  {
    "path": "test/CN_isobutane/00000.xyz",
    "content": "19\n\nC\t-0.4295513\t-1.906339\t-0.227657\t\nC\t-0.5341027\t-1.937151\t-1.401608\t\nH\t-0.9144023\t-2.875762\t0.2362172\t\nH\t0.6646871\t-1.686609\t0.1523471\t\nH\t-1.032955\t-0.9734404\t0.1668627\t\nH\t-1.006075\t-2.967145\t-1.727792\t\nC\t-1.071955\t-0.9942338\t-1.861678\t\nH\t0.5479231\t-1.869899\t-1.865004\t\nC\t-2.170016\t-0.922004\t-1.438488\t\nH\t-0.4537531\t0.005377978\t-1.768716\t\nC\t-1.141276\t-1.148334\t-3.028507\t\nH\t-1.188366\t-0.09803817\t-3.562083\t\nH\t-0.3228503\t-1.874707\t-3.46737\t\nH\t-2.14607\t-1.719688\t-3.260851\t\nH\t-2.485664\t0.2108431\t-1.354418\t\nH\t-2.95047\t-1.597978\t-2.007688\t\nH\t-2.172354\t-1.381742\t-0.3528206\t\nC\t-2.934886\t3.830817\t2.862543\t\nN\t-3.292574\t3.790574\t3.931572\t\n"
  },
  {
    "path": "test/CN_isobutane/00001.xyz",
    "content": "19\n\nC\t-0.4178988\t-1.881917\t-0.1725415\t\nC\t-0.5104215\t-1.990409\t-1.41404\t\nH\t-0.8646166\t-2.862721\t0.3767419\t\nH\t0.5729107\t-1.604253\t0.1580602\t\nH\t-1.006953\t-0.9794763\t0.2132402\t\nH\t-0.9927657\t-2.963054\t-1.75463\t\nC\t-1.025816\t-0.9775404\t-1.832443\t\nH\t0.5721896\t-1.867494\t-1.817669\t\nC\t-2.248831\t-0.9255482\t-1.400611\t\nH\t-0.4807173\t-0.1204927\t-1.828714\t\nC\t-1.141615\t-1.139706\t-3.130741\t\nH\t-1.208539\t-0.1312006\t-3.574795\t\nH\t-0.3585359\t-1.859008\t-3.539447\t\nH\t-2.028466\t-1.791853\t-3.291504\t\nH\t-2.420659\t0.2372134\t-1.315452\t\nH\t-3.003669\t-1.496755\t-1.934908\t\nH\t-2.262934\t-1.334628\t-0.4231771\t\nC\t-2.923283\t3.834664\t2.853619\t\nN\t-3.340237\t3.787771\t3.942595\t\n"
  },
  {
    "path": "test/CN_isobutane/00002.xyz",
    "content": "19\n\nC\t-0.4009605\t-1.870666\t-0.0176023\t\nC\t-0.428997\t-2.140342\t-1.445458\t\nH\t-0.7381706\t-2.752986\t0.5096603\t\nH\t0.540921\t-1.530291\t0.2100193\t\nH\t-0.9241226\t-1.017616\t0.29471\t\nH\t-0.9443589\t-2.950662\t-1.803368\t\nC\t-0.9703268\t-0.8889555\t-1.837312\t\nH\t0.5911121\t-1.93848\t-1.772204\t\nC\t-2.407151\t-0.8986952\t-1.328052\t\nH\t-0.3945512\t-0.07082401\t-1.792077\t\nC\t-1.146007\t-1.136591\t-3.317692\t\nH\t-1.241252\t-0.1857942\t-3.65619\t\nH\t-0.3988492\t-1.766672\t-3.63912\t\nH\t-1.91525\t-1.834661\t-3.380734\t\nH\t-2.429286\t0.1700663\t-1.286642\t\nH\t-3.094392\t-1.387687\t-1.884721\t\nH\t-2.42376\t-1.297288\t-0.4131881\t\nC\t-2.9143\t3.838217\t2.85117\t\nN\t-3.385652\t3.785219\t3.948065\t\n"
  },
  {
    "path": "test/CN_isobutane/00003.xyz",
    "content": "19\n\nC\t-0.3886321\t-1.870403\t0.09528154\t\nC\t-0.3598964\t-2.246588\t-1.460455\t\nH\t-0.6596509\t-2.698653\t0.6311632\t\nH\t0.6110774\t-1.477661\t0.2721893\t\nH\t-0.9040117\t-1.00466\t0.3823206\t\nH\t-0.9417731\t-3.022546\t-1.859221\t\nC\t-0.9500938\t-0.8275491\t-1.855296\t\nH\t0.6344789\t-2.036081\t-1.769134\t\nC\t-2.508277\t-0.8688742\t-1.279439\t\nH\t-0.2723483\t0.07615105\t-1.72204\t\nC\t-1.148542\t-1.13811\t-3.442241\t\nH\t-1.276833\t-0.1414494\t-3.782552\t\nH\t-0.3411339\t-1.714094\t-3.761715\t\nH\t-1.911015\t-1.8762\t-3.466586\t\nH\t-2.50755\t0.1655126\t-1.255137\t\nH\t-3.218266\t-1.34984\t-1.92104\t\nH\t-2.557666\t-1.308649\t-0.2975419\t\nC\t-2.913685\t3.839968\t2.861889\t\nN\t-3.411112\t3.784046\t3.941102\t\n"
  },
  {
    "path": "test/CN_isobutane/00004.xyz",
    "content": "19\n\nC\t-0.3713354\t-1.869826\t0.1363977\t\nC\t-0.3234096\t-2.278198\t-1.453908\t\nH\t-0.6634636\t-2.779516\t0.7703907\t\nH\t0.6805163\t-1.486153\t0.3171075\t\nH\t-0.9623616\t-0.9485388\t0.4549829\t\nH\t-0.9698262\t-3.139196\t-1.894946\t\nC\t-0.9576222\t-0.8092972\t-1.872212\t\nH\t0.725672\t-2.151662\t-1.81009\t\nC\t-2.539015\t-0.8513392\t-1.259544\t\nH\t-0.2617591\t0.1067863\t-1.665922\t\nC\t-1.147426\t-1.140058\t-3.486972\t\nH\t-1.309937\t-0.07233617\t-3.903336\t\nH\t-0.2119253\t-1.693318\t-3.88626\t\nH\t-1.985847\t-1.89552\t-3.537205\t\nH\t-2.651143\t0.2815815\t-1.210631\t\nH\t-3.292748\t-1.33715\t-1.976522\t\nH\t-2.638398\t-1.315941\t-0.2227867\t\nC\t-2.920815\t3.839987\t2.883296\t\nN\t-3.417151\t3.78419\t3.923832\t\n"
  },
  {
    "path": "test/CN_isobutane/00005.xyz",
    "content": "19\n\nC\t-0.3477471\t-1.871612\t0.1716486\t\nC\t-0.290232\t-2.296477\t-1.43914\t\nH\t-0.6592201\t-2.816873\t0.8741038\t\nH\t0.715928\t-1.536231\t0.3662568\t\nH\t-1.00452\t-0.9530838\t0.5119683\t\nH\t-0.9423851\t-3.202406\t-1.87517\t\nC\t-0.9798971\t-0.8037285\t-1.895427\t\nH\t0.7983678\t-2.314541\t-1.853587\t\nC\t-2.558319\t-0.8259237\t-1.244532\t\nH\t-0.320128\t0.06512934\t-1.611856\t\nC\t-1.140793\t-1.141951\t-3.521669\t\nH\t-1.338337\t-0.07983838\t-4.016545\t\nH\t-0.1377126\t-1.610898\t-4.000198\t\nH\t-2.039371\t-1.860769\t-3.62726\t\nH\t-2.846454\t0.3457923\t-1.152043\t\nH\t-3.309258\t-1.290327\t-1.993661\t\nH\t-2.716445\t-1.293826\t-0.2175371\t\nC\t-2.928021\t3.839997\t2.904995\t\nN\t-3.423125\t3.784341\t3.90631\t\n"
  },
  {
    "path": "test/CN_isobutane/00006.xyz",
    "content": "19\n\nC\t-0.3234788\t-1.878668\t0.2018515\t\nC\t-0.2627054\t-2.304855\t-1.419777\t\nH\t-0.6279309\t-2.758312\t0.8811861\t\nH\t0.7101495\t-1.605148\t0.4161399\t\nH\t-0.9891412\t-1.044882\t0.5293138\t\nH\t-0.8568018\t-3.173764\t-1.790052\t\nC\t-1.015663\t-0.8134532\t-1.922194\t\nH\t0.7863439\t-2.471741\t-1.860326\t\nC\t-2.570367\t-0.7909286\t-1.237575\t\nH\t-0.4047786\t-0.002101936\t-1.571047\t\nC\t-1.129803\t-1.141282\t-3.547739\t\nH\t-1.350852\t-0.1769665\t-4.079238\t\nH\t-0.1757413\t-1.481451\t-4.055719\t\nH\t-2.023407\t-1.776881\t-3.718049\t\nH\t-3.009478\t0.2828665\t-1.101866\t\nH\t-3.264839\t-1.220181\t-1.96093\t\nH\t-2.769884\t-1.253325\t-0.2774262\t\nC\t-2.92629\t3.840965\t2.908293\t\nN\t-3.436079\t3.783661\t3.904506\t\n"
  },
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9.961974173297248569e+01\n"
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    "path": "test/data/K_local_laplacian.txt",
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1.392217709330365381e+02\n"
  },
  {
    "path": "test/data/Ks_local_laplacian.txt",
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  },
  {
    "path": "test/data/atomic_coulomb_matrix_representation_row-norm_sorted.txt",
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  },
  {
    "path": "test/data/compound_test.exyz",
    "content": "5\n\nC         -6.00533        0.91552        0.12550\nCl        -4.22806        0.88165        0.08802\nBr        -6.62335        0.37844        1.87701\nH         -6.40470        0.21664       -0.63793\nH         -6.36029        1.94371       -0.09267\n1 2 3 4 5 342 234 234 Some Extra Trash here\n"
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    "path": "test/data/compound_test.xyz",
    "content": "5\n\nC         -6.00533        0.91552        0.12550\nCl        -4.22806        0.88165        0.08802\nBr        -6.62335        0.37844        1.87701\nH         -6.40470        0.21664       -0.63793\nH         -6.36029        1.94371       -0.09267\n"
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  },
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4.069151576e-01  3.383202479e-01  2.752084326e-01  6.148739925e-01  5.000000000e-01  0.000000000e+00  0.000000000e+00  0.000000000e+00  0.000000000e+00  0.000000000e+00  0.000000000e+00  0.000000000e+00  0.000000000e+00  0.000000000e+00  0.000000000e+00  0.000000000e+00  0.000000000e+00  0.000000000e+00  0.000000000e+00  0.000000000e+00  0.000000000e+00  0.000000000e+00  \n"
  },
  {
    "path": "test/data/eigenvalue_coulomb_matrix_representation.txt",
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    "path": "test/data/force_test.csv",
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  {
    "path": "test/data/force_train.csv",
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  {
    "path": "test/data/force_valid.csv",
    "content": ";atomization_energy;atomtypes;coordinates;dipole;forces;heavy;name;nuclear_charges;size;smiles;total_energy\n25;-405.1091125990427;['C', 'H', 'H', 'H', 'H'];[[0.009836, -0.033264, 0.02117], [-0.738558, 0.840338, -0.176467], [-0.467701, -0.63571, -0.741483], [0.090957, -0.150333, 1.132784], [0.996539, 0.345866, -0.466076]];[-0.1139, 0.1196, -0.0917];[[0.7224413173176616, 93.60907556494475, -35.892821754180055], [32.82148237951952, -14.863853042361697, 21.455200230952514], [5.634503437991475, -42.42582417534255, 17.942622771737607], [-5.596033031404143, -19.673131751662282, -30.236092472200344], [-33.58239528924557, -16.646267781399274, 26.731092409511326]];1;mc_amon00000_001_026;[6, 1, 1, 1, 1];5;C;-25400.483098203378\n14;-214.52228110313294;['O', 'H', 'H'];[[0.006314, 0.382547, 0.0], [-0.807474, -0.107561, 0.0], [0.76947, -0.094626, 0.0]];[-0.0637, -1.9049, 0.0];[[-68.02896715711668, 86.20488954855708, 0.0], [4.25835099156285, -21.094344212267345, 0.0], 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1];17;CNN=CC1CC1;-191910.74829242693\n3;-1775.9715274336236;['C', 'O', 'C', 'C', 'C', 'O', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'];[[2.796872, 0.583452, 0.239313], [1.622302, 0.237531, 0.930991], [1.052961, -0.94839, 0.420973], [-0.32546, -1.129657, 1.014704], [-1.280242, -0.014329, 0.582685], [-1.542246, -0.098825, -0.786357], [-2.439215, 0.893271, -1.245163], [3.134167, 1.537323, 0.631337], [3.614786, -0.160459, 0.387152], [2.578875, 0.684948, -0.840072], [1.688602, -1.842481, 0.643757], [0.944663, -0.888403, -0.701342], [-0.264571, -1.156537, 2.114024], [-0.740889, -2.118527, 0.709718], [-2.224387, -0.121529, 1.142275], [-0.857183, 0.97892, 0.840564], [-2.570926, 0.791716, -2.332574], [-3.44663, 0.843286, -0.77309], [-2.065719, 1.902835, -0.995408]];[-0.0343, 0.2994, -0.2902];[[-0.25943985898555166, -7.549796540895337, -1.7081764120417127], [3.3535825724869213, -7.230556912049957, -3.574350435306205], [3.7041207621937153, -10.251496520334351, 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1];19;CCCC(O)OC;-218386.01054472412\n30;-1145.8621776769166;['C', 'N', 'C', 'C', 'O', 'N', 'O', 'H', 'H', 'H', 'H'];[[0.530551, 1.584822, 0.266084], [0.265561, 2.679622, 0.064199], [0.710913, 0.13999, 0.531445], [-0.291523, -0.672292, -0.324061], [0.151077, -1.552578, -1.052776], [-1.606595, -0.435988, -0.228962], [2.002832, -0.344983, 0.349476], [0.455977, -0.050956, 1.608564], [-1.984383, 0.376408, 0.262143], [-2.230475, -0.861533, -0.941876], [1.886107, -1.091969, -0.307909]];[-3.6084, -1.6227, 0.8953];[[9.519435822638277, -42.42184693153224, 5.161453332059923], [-7.078478919521585, 37.94269013087642, -6.102562423112776], [-1.9305297176082767, -12.495473130946223, 31.367264961558398], [8.199347809753899, -19.209116416330232, -21.44415549366892], [6.624476657157395, 6.531674301583616, 7.903794956433517], [-33.34208153801684, 12.824946395475244, -4.696916235464742], [-8.74141151512371, -11.89157834425354, -24.87129691768859], [-3.9313288191494826, 9.744818900994147, 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    "path": "test/qm7/0001.xyz",
    "content": "5\ncharge = 0\n C 1.041682 -0.056200 -0.071481\n H 2.130894 -0.056202 -0.071496\n H 0.678598 0.174941 -1.072044\n H 0.678613 0.694746 0.628980\n H 0.678614 -1.038285 0.228641"
  },
  {
    "path": "test/qm7/0002.xyz",
    "content": "8\ncharge = 0\n C 0.995914 0.011511 -0.099221\n C 2.514686 0.011466 -0.099226\n H 0.597259 0.729877 -0.819596\n H 0.597259 0.276170 0.883106\n H 0.597278 -0.971531 -0.361167\n H 2.913322 0.994509 0.162719\n H 2.913341 -0.253192 -1.081553\n H 2.913341 -0.706900 0.621148"
  },
  {
    "path": "test/qm7/0003.xyz",
    "content": "6\ncharge = 0\n C 0.936129 0.030833 -0.074330\n C 2.259141 0.030833 -0.074330\n H 0.366617 0.952941 -0.118252\n H 0.366617 -0.891275 -0.030418\n H 2.828653 0.952941 -0.118252\n H 2.828653 -0.891275 -0.030418"
  },
  {
    "path": "test/qm7/0004.xyz",
    "content": "4\ncharge = 0\n C 0.899231 -0.022600 0.004100\n C 2.096269 -0.022600 0.004100\n H -0.165550 -0.022600 0.004100\n H 3.161050 -0.022600 0.004100"
  },
  {
    "path": "test/qm7/0005.xyz",
    "content": "9\ncharge = 0\n C -0.026376 0.860245 0.053380\n C -0.735778 -0.452689 -0.069205\n C 0.761037 -0.407493 -0.069527\n H -0.041600 1.358344 1.014983\n H -0.047169 1.530567 -0.797065\n H -1.237845 -0.674304 -1.002949\n H -1.232253 -0.846542 0.809121\n H 1.275608 -0.597576 -1.003414\n H 1.281176 -0.769842 0.808665"
  },
  {
    "path": "test/qm7/0006.xyz",
    "content": "11\ncharge = 0\n C 1.058200 -0.046597 -0.007126\n C 2.578047 -0.086497 -0.020226\n C 3.124241 -1.434496 -0.463247\n H 0.684371 0.928352 0.313293\n H 0.651927 -0.799659 0.673740\n H 0.651942 -0.248922 -1.001991\n H 2.957746 0.150384 0.978871\n H 2.957760 0.696893 -0.684001\n H 2.785576 -2.232974 0.202695\n H 4.216410 -1.444356 -0.466480\n H 2.785589 -1.682238 -1.473037"
  },
  {
    "path": "test/qm7/0007.xyz",
    "content": "9\ncharge = 0\n C 1.047131 -0.042815 -0.071017\n C 2.545641 -0.062963 -0.009037\n C 3.257094 -0.408663 1.054736\n H 0.689354 0.275576 -1.050738\n H 0.628094 0.641401 0.671580\n H 0.628087 -1.032864 0.127478\n H 3.076553 0.230386 -0.911735\n H 2.783586 -0.710844 1.984608\n H 4.340571 -0.402815 1.036725"
  },
  {
    "path": "test/qm7/0008.xyz",
    "content": "7\ncharge = 0\n C 1.025891 0.084297 0.042469\n C 2.475512 0.084201 0.042447\n C 3.675511 0.084292 0.042493\n H 0.636480 -0.678308 0.721031\n H 0.636489 -0.121976 -0.957267\n H 0.636678 1.053308 0.363684\n H 4.739548 0.084396 0.042542"
  },
  {
    "path": "test/qm7/0009.xyz",
    "content": "8\ncharge = 0\n C -0.061634 0.857724 0.060046\n C -0.766102 -0.430209 -0.072800\n N 0.684143 -0.395387 0.076829\n H -0.082673 1.389331 1.005095\n H 0.003531 1.493951 -0.817050\n H -1.186527 -0.681707 -1.041471\n H -1.302985 -0.841550 0.774981\n H 1.134138 -0.549054 -0.818331"
  },
  {
    "path": "test/qm7/0010.xyz",
    "content": "10\ncharge = 0\n C 0.967519 0.064216 0.069187\n C 2.481619 0.040246 0.081647\n N 2.973820 -1.242234 -0.402061\n H 0.586506 1.035157 0.393844\n H 0.558766 -0.693883 0.744381\n H 0.590102 -0.143009 -0.934275\n H 2.840246 0.296395 1.091282\n H 2.862404 0.816461 -0.589420\n H 2.666715 -1.987897 0.211818\n H 3.986104 -1.261851 -0.402293"
  },
  {
    "path": "test/qm7/0011.xyz",
    "content": "6\ncharge = 0\n C 0.913254 0.051533 0.040878\n C 2.363230 0.051510 0.040875\n N 3.512238 0.051499 0.040900\n H 0.539349 -0.333506 -0.908791\n H 0.539334 1.066470 0.182321\n H 0.539304 -0.578406 0.849116"
  },
  {
    "path": "test/qm7/0012.xyz",
    "content": "10\ncharge = 0\n C 0.922280 0.028362 -0.041992\n N 2.365554 -0.025877 -0.072658\n C 2.887931 -1.307156 0.342511\n H 0.581074 1.030855 -0.308224\n H 0.482933 -0.239085 0.934750\n H 0.515517 -0.665817 -0.783435\n H 2.749039 0.706332 0.510129\n H 2.588057 -2.073952 -0.378029\n H 2.537350 -1.634922 1.336615\n H 3.979375 -1.278042 0.356533"
  },
  {
    "path": "test/qm7/0013.xyz",
    "content": "7\ncharge = 0\n C -0.110147 0.881827 0.068506\n C -0.794967 -0.397842 -0.068502\n O 0.617914 -0.330873 -0.000013\n H -0.094148 1.379883 1.034620\n H -0.012588 1.532334 -0.796951\n H -1.200508 -0.687434 -1.034610\n H -1.282066 -0.839885 0.796961"
  },
  {
    "path": "test/qm7/0014.xyz",
    "content": "9\ncharge = 0\n C 1.041270 -0.091993 -0.010130\n C 2.554404 -0.085301 -0.041296\n O 3.084012 0.963077 -0.827254\n H 0.669741 -0.884195 0.645372\n H 0.627861 -0.268450 -1.008173\n H 0.660042 0.864998 0.352253\n H 2.930493 -1.058977 -0.385874\n H 2.952534 0.074210 0.963530\n H 2.750753 0.864822 -1.722818"
  },
  {
    "path": "test/qm7/0015.xyz",
    "content": "7\ncharge = 0\n C 0.964196 -0.051148 0.080456\n C 2.464625 -0.000292 0.103287\n O 3.090427 0.933056 0.523857\n H 0.589571 -0.984428 -0.339890\n H 0.585862 0.790829 -0.504551\n H 0.585931 0.068696 1.098713\n H 2.994689 -0.891533 -0.297973"
  },
  {
    "path": "test/qm7/0016.xyz",
    "content": "9\ncharge = 0\n C 1.097968 0.012898 0.013824\n O 2.497060 0.031460 -0.013340\n C 2.994420 0.770044 -1.093001\n H 0.790997 -0.577805 0.877301\n H 0.682363 -0.443671 -0.896080\n H 0.682385 1.026419 0.109614\n H 4.083106 0.736551 -1.044069\n H 2.667964 1.819148 -1.049231\n H 2.667937 0.349054 -2.054918"
  },
  {
    "path": "test/qm7/0017.xyz",
    "content": "12\ncharge = 0\n C 0.333654 1.006387 -0.150425\n C 1.018133 -0.340074 0.155430\n C -0.341358 -1.029954 -0.070109\n C -1.019632 0.335402 0.155205\n H 0.418726 1.262934 -1.209224\n H 0.622233 1.876760 0.441328\n H 1.324369 -0.400189 1.202672\n H 1.859560 -0.643783 -0.469677\n H -0.615333 -1.855849 0.588552\n H -0.450890 -1.361000 -1.105735\n H -1.301396 0.470020 1.202390\n H -1.875666 0.594634 -0.470096"
  },
  {
    "path": "test/qm7/0018.xyz",
    "content": "12\ncharge = 0\n C 1.172436 -0.055537 0.151339\n C 2.653739 0.010770 -0.088540\n C 3.251016 -0.660984 -1.285864\n C 3.195391 0.836795 -1.213711\n H 0.625869 -0.031357 -0.795614\n H 0.892430 -0.975835 0.671795\n H 0.827792 0.789251 0.754415\n H 3.261193 -0.009922 0.811248\n H 2.573676 -1.159522 -1.969789\n H 4.215790 -1.142582 -1.184246\n H 2.480417 1.347463 -1.848636\n H 4.122542 1.376149 -1.063506"
  },
  {
    "path": "test/qm7/0019.xyz",
    "content": "14\ncharge = 0\n C 0.925074 0.138263 0.077923\n C 2.442153 0.065097 0.042210\n C 2.966049 -1.176924 -0.661629\n C 4.483127 -1.250096 -0.697330\n H 0.577479 1.039310 0.588631\n H 0.500973 -0.723883 0.600528\n H 0.506903 0.147423 -0.932683\n H 2.836091 0.091404 1.065117\n H 2.841978 0.956066 -0.456320\n H 2.572117 -1.203226 -1.684538\n H 2.566217 -2.067893 -0.163104\n H 4.907236 -0.387925 -1.219888\n H 4.830723 -2.151117 -1.208084\n H 4.901290 -1.259309 0.313278"
  },
  {
    "path": "test/qm7/0020.xyz",
    "content": "14\ncharge = 0\n C 1.457500 0.676736 -0.038924\n C 2.929256 0.408506 0.241755\n C 3.096906 -0.747525 1.217809\n C 3.623252 1.661755 0.756386\n H 1.330170 1.486953 -0.761739\n H 0.936090 0.966273 0.879415\n H 0.958882 -0.210747 -0.437471\n H 3.406580 0.123010 -0.704573\n H 2.636461 -0.508135 2.182055\n H 2.624583 -1.659200 0.842363\n H 4.152356 -0.966507 1.400100\n H 3.531869 2.488579 0.047058\n H 4.687813 1.485542 0.931890\n H 3.180191 1.986660 1.703586"
  },
  {
    "path": "test/qm7/0021.xyz",
    "content": "10\ncharge = 0\n C 0.856728 -0.343419 -0.012216\n C 2.053588 0.237241 -0.086189\n C 2.707634 0.895996 1.026671\n C 3.904490 1.476663 0.952697\n H 0.404385 -0.825189 -0.870268\n H 0.292634 -0.352898 0.915016\n H 2.595221 0.230524 -1.029910\n H 2.166004 0.902704 1.970394\n H 4.468585 1.486144 0.025465\n H 4.356831 1.958433 1.810750"
  },
  {
    "path": "test/qm7/0022.xyz",
    "content": "8\ncharge = 0\n C 1.006718 0.074683 0.048163\n C 2.336170 0.088664 -0.034538\n C 3.059381 0.292303 -1.237376\n C 3.703193 0.461976 -2.239572\n H 0.512784 -0.086183 0.998341\n H 0.384076 0.222691 -0.825968\n H 2.934371 -0.062870 0.860422\n H 4.264498 0.612928 -3.131061"
  },
  {
    "path": "test/qm7/0023.xyz",
    "content": "6\ncharge = 0\n C 0.990375 -0.063000 0.077600\n C 2.195046 -0.063000 0.077600\n C 3.559154 -0.063000 0.077600\n C 4.763825 -0.063000 0.077600\n H -0.074065 -0.063000 0.077600\n H 5.828265 -0.063000 0.077600"
  },
  {
    "path": "test/qm7/0024.xyz",
    "content": "12\ncharge = 0\n C 0.989069 0.038052 -0.106176\n C 2.489194 0.028907 -0.072530\n C 3.224473 -0.261013 0.993961\n C 4.714328 -0.271036 1.030841\n H 0.614465 0.306778 -1.094690\n H 0.575241 0.756874 0.606376\n H 0.575244 -0.942592 0.144378\n H 3.005074 0.280467 -0.997905\n H 2.717499 -0.514279 1.925615\n H 5.137509 -0.006938 0.059339\n H 5.098103 -1.256955 1.312821\n H 5.098101 0.436434 1.773160"
  },
  {
    "path": "test/qm7/0025.xyz",
    "content": "12\ncharge = 0\n C 0.981752 -0.094227 0.013833\n C 2.489478 -0.114406 -0.003665\n C 3.220216 0.882217 0.860462\n C 3.154110 -0.984174 -0.757803\n H 0.593408 0.675800 0.681478\n H 0.577136 -1.053708 0.346088\n H 0.577134 0.098707 -0.983049\n H 2.531771 1.521334 1.414607\n H 3.861844 1.531539 0.259292\n H 3.861836 0.379115 1.588421\n H 2.637408 -1.704917 -1.382727\n H 4.238597 -1.006460 -0.777127"
  },
  {
    "path": "test/qm7/0026.xyz",
    "content": "10\ncharge = 0\n C 0.892564 0.034115 0.001584\n C 2.344087 0.033748 0.001928\n C 3.546122 0.034096 0.001990\n C 4.997633 0.034214 0.001624\n H 0.498583 -0.267222 0.975579\n H 0.498943 -0.658584 -0.746706\n H 0.499368 1.028601 -0.224429\n H 5.390927 0.671671 -0.794421\n H 5.391259 -0.973756 -0.152534\n H 5.391513 0.404807 0.951486"
  },
  {
    "path": "test/qm7/0027.xyz",
    "content": "12\ncharge = 0\n C 1.011530 -0.054245 0.186948\n C 2.506013 0.031322 -0.104077\n C 2.925312 -0.864190 -1.222413\n C 3.500746 -0.466446 -2.348501\n H 0.737443 0.583127 1.030677\n H 0.715927 -1.077729 0.433051\n H 0.426472 0.259581 -0.680559\n H 3.059725 -0.245513 0.801666\n H 2.786144 1.062704 -0.338881\n H 2.720267 -1.925368 -1.083190\n H 3.720305 0.581237 -2.531940\n H 3.775905 -1.169361 -3.126381"
  },
  {
    "path": "test/qm7/0028.xyz",
    "content": "10\ncharge = 0\n C 1.036853 0.102361 -0.014505\n C 2.562014 0.056537 -0.061360\n C 3.071711 -0.897707 -1.032648\n C 3.472042 -1.690551 -1.840661\n H 0.701455 0.830423 0.726849\n H 0.627381 -0.873526 0.251454\n H 0.627186 0.385815 -0.985372\n H 2.958160 -0.200238 0.926739\n H 2.957957 1.049167 -0.300415\n H 3.833541 -2.391591 -2.554782"
  },
  {
    "path": "test/qm7/0029.xyz",
    "content": "11\ncharge = 0\n C 0.340942 1.027451 -0.136481\n C 0.989613 -0.334687 0.157209\n N -0.320177 -0.966153 -0.069194\n C -0.993592 0.322917 0.155235\n H 0.435645 1.309905 -1.184979\n H 0.619249 1.868674 0.496360\n H 1.344911 -0.398774 1.194955\n H 1.785721 -0.677745 -0.508856\n H -0.568220 -1.712289 0.567613\n H -1.318648 0.484426 1.192305\n H -1.835755 0.523085 -0.512458"
  },
  {
    "path": "test/qm7/0030.xyz",
    "content": "11\ncharge = 0\n C 0.938724 0.089788 0.016001\n C 2.436511 0.027584 0.029549\n C 3.166117 -0.755805 -0.983555\n N 3.210094 0.706596 -1.004621\n H 0.506443 -0.691101 0.647502\n H 0.552143 -0.048171 -0.998257\n H 0.580830 1.054470 0.386957\n H 2.888787 0.112851 1.014723\n H 2.576529 -1.268681 -1.738182\n H 4.104670 -1.239497 -0.734907\n H 2.585061 1.059966 -1.722500"
  },
  {
    "path": "test/qm7/0031.xyz",
    "content": "13\ncharge = 0\n C 0.917634 0.026077 -0.069312\n C 2.434959 -0.037155 -0.073934\n C 2.966260 -1.442066 0.138962\n N 4.420957 -1.447677 0.166677\n H 0.560696 1.045599 -0.229820\n H 0.511012 -0.319666 0.885298\n H 0.489680 -0.601756 -0.856037\n H 2.848531 0.611236 0.704409\n H 2.816347 0.347007 -1.028296\n H 2.534451 -2.105828 -0.628898\n H 2.610345 -1.815122 1.105713\n H 4.789698 -1.153648 -0.730153\n H 4.773719 -2.381099 0.336080"
  },
  {
    "path": "test/qm7/0032.xyz",
    "content": "7\ncharge = 0\n C 0.925156 0.061522 -0.056115\n C 2.254100 0.061475 -0.085825\n C 2.997887 0.058568 -1.299858\n N 3.620243 0.056248 -2.269192\n H 0.395563 0.063784 0.888246\n H 0.337222 0.059321 -0.965756\n H 2.840428 0.063683 0.827098"
  },
  {
    "path": "test/qm7/0033.xyz",
    "content": "5\ncharge = 0\n C 0.914513 -0.034500 0.017800\n C 2.115722 -0.034500 0.017800\n C 3.484788 -0.034500 0.017800\n N 4.638879 -0.034500 0.017800\n H -0.151102 -0.034500 0.017800"
  },
  {
    "path": "test/qm7/0034.xyz",
    "content": "13\ncharge = 0\n C 1.018543 -0.000248 0.083268\n C 2.535986 -0.032418 0.111215\n C 3.055738 -0.513293 1.461524\n N 3.010218 -0.819885 -1.021564\n H 0.621587 0.634577 0.878392\n H 0.611640 -1.007062 0.229054\n H 0.659892 0.372849 -0.877338\n H 2.899104 0.990282 -0.049625\n H 2.702344 -1.528938 1.668818\n H 2.717447 0.132349 2.277324\n H 4.149076 -0.528597 1.478164\n H 2.669722 -1.772830 -0.943684\n H 4.022213 -0.873787 -1.015246"
  },
  {
    "path": "test/qm7/0035.xyz",
    "content": "9\ncharge = 0\n C 1.048304 -0.041540 -0.008308\n C 2.573619 -0.061559 0.037031\n C 3.088128 -0.610768 1.282561\n N 3.478576 -1.047908 2.271559\n H 0.712154 0.377484 -0.957628\n H 0.642656 0.566776 0.800679\n H 0.642552 -1.049140 0.087448\n H 2.977892 0.948197 -0.077282\n H 2.977819 -0.657542 -0.786159"
  },
  {
    "path": "test/qm7/0036.xyz",
    "content": "13\ncharge = 0\n C 0.989386 -0.055018 -0.008559\n C 2.502767 -0.081275 0.023925\n N 2.992173 -1.223668 0.765857\n C 4.433429 -1.325065 0.772531\n H 0.625281 0.825564 -0.541983\n H 0.583164 -0.041140 1.004874\n H 0.591554 -0.937601 -0.518991\n H 2.877362 0.822636 0.518349\n H 2.897982 -0.051471 -1.008540\n H 2.588670 -2.070329 0.383374\n H 4.857216 -0.475989 1.316768\n H 4.888496 -1.332094 -0.232864\n H 4.740099 -2.234560 1.293058"
  },
  {
    "path": "test/qm7/0037.xyz",
    "content": "11\ncharge = 0\n C 1.050074 0.052289 -0.139001\n N 2.494443 0.082359 -0.154371\n C 3.129465 -0.743420 -1.157969\n C 3.097051 0.729680 -1.298950\n H 0.710303 -0.786204 0.473467\n H 0.611012 -0.052918 -1.144740\n H 0.671639 0.975517 0.306073\n H 2.484994 -1.316843 -1.821116\n H 4.040799 -1.247025 -0.853937\n H 2.430937 1.138311 -2.056076\n H 3.984173 1.321145 -1.099580"
  },
  {
    "path": "test/qm7/0038.xyz",
    "content": "13\ncharge = 0\n C 1.077759 0.046081 -0.058152\n N 2.519036 0.098154 -0.048299\n C 3.024589 0.941513 -1.103481\n C 3.024450 0.503283 1.240369\n H 0.724545 -0.318547 -1.025599\n H 0.610783 1.032404 0.125378\n H 0.724535 -0.641938 0.713524\n H 2.672386 0.578505 -2.071892\n H 4.116863 0.917603 -1.109184\n H 2.707408 1.996604 -0.999439\n H 2.673111 -0.185913 2.011870\n H 2.706488 1.524201 1.525290\n H 4.116747 0.479948 1.236606"
  },
  {
    "path": "test/qm7/0039.xyz",
    "content": "11\ncharge = 0\n N 1.076253 -0.007564 0.001548\n C 2.507260 -0.014921 -0.089492\n C 3.264947 -0.800736 -1.124689\n C 3.173292 0.699377 -1.212340\n H 0.728576 -0.905854 0.315026\n H 0.656713 0.182056 -0.899540\n H 2.987724 0.076037 0.879883\n H 2.681832 -1.376442 -1.834198\n H 4.216223 -1.244134 -0.855089\n H 2.535439 1.116851 -1.983645\n H 4.057640 1.288649 -1.005574"
  },
  {
    "path": "test/qm7/0040.xyz",
    "content": "11\ncharge = 0\n N 0.970464 -0.176764 -0.161330\n C 2.386235 0.137777 0.006560\n C 2.802583 1.233989 -0.917547\n C 3.384176 2.363868 -0.545688\n H 0.717043 -0.966780 0.419499\n H 0.785806 -0.451235 -1.119342\n H 3.045738 -0.729678 -0.168668\n H 2.550438 0.456246 1.039946\n H 2.615813 1.056822 -1.976561\n H 3.582782 2.580094 0.499560\n H 3.683823 3.114062 -1.268321"
  },
  {
    "path": "test/qm7/0041.xyz",
    "content": "9\ncharge = 0\n N 1.015897 -0.068444 -0.096412\n C 2.472669 -0.068853 -0.051399\n C 2.969640 -0.884201 1.047421\n C 3.380616 -1.534011 1.968599\n H 0.695348 0.557748 -0.824554\n H 0.642031 0.270085 0.781476\n H 2.922471 0.932113 0.043340\n H 2.845287 -0.488308 -0.992035\n H 3.743831 -2.119938 2.779354"
  },
  {
    "path": "test/qm7/0042.xyz",
    "content": "10\ncharge = 0\n C 0.350812 1.058109 -0.089758\n C 0.980042 -0.314303 0.168750\n O -0.303343 -0.914509 0.390951\n C -0.973802 0.333578 0.168554\n H 0.480001 1.447404 -1.098673\n H 0.607755 1.833203 0.630894\n H 1.619823 -0.384697 1.054540\n H 1.498822 -0.768401 -0.681782\n H -1.529047 0.659446 1.054224\n H -1.660963 0.279361 -0.682099"
  },
  {
    "path": "test/qm7/0043.xyz",
    "content": "10\ncharge = 0\n C 0.879500 -0.006848 -0.019329\n C 2.372296 -0.097968 -0.020311\n C 3.105352 -0.872775 -1.015813\n O 3.051012 0.542368 -1.091058\n H 0.450300 -0.749970 0.657973\n H 0.484015 -0.178259 -1.022137\n H 0.553658 0.981453 0.314161\n H 2.854750 0.049697 0.945850\n H 2.550355 -1.399581 -1.789260\n H 4.079862 -1.289517 -0.772567"
  },
  {
    "path": "test/qm7/0044.xyz",
    "content": "12\ncharge = 0\n C 1.024220 0.099209 -0.074011\n C 2.542550 0.043644 -0.065594\n C 3.076254 -1.071295 0.812746\n O 4.486228 -1.104780 0.878820\n H 0.658934 0.900655 -0.719070\n H 0.630234 0.277834 0.930210\n H 0.593036 -0.838625 -0.435353\n H 2.958493 0.993024 0.285678\n H 2.912458 -0.099922 -1.088877\n H 2.675312 -2.037903 0.472153\n H 2.735848 -0.930155 1.842511\n H 4.825842 -1.227197 -0.011313"
  },
  {
    "path": "test/qm7/0045.xyz",
    "content": "8\ncharge = 0\n C 0.911603 0.087880 -0.022706\n C 2.238416 0.006815 -0.014620\n C 2.975996 -0.285002 -1.249851\n O 4.174267 -0.374177 -1.321764\n H 0.338241 0.301571 0.871342\n H 0.353317 -0.060484 -0.942834\n H 2.827599 0.149316 0.885717\n H 2.334471 -0.424008 -2.147985"
  },
  {
    "path": "test/qm7/0046.xyz",
    "content": "12\ncharge = 0\n C 0.987022 0.077819 0.078091\n C 2.503768 0.075119 0.033258\n C 3.045401 -0.758893 -1.112863\n O 3.017783 1.396880 -0.006959\n H 0.592961 -0.933583 0.205895\n H 0.575091 0.479249 -0.854372\n H 0.630955 0.696211 0.903874\n H 2.884610 -0.330302 0.976315\n H 2.680932 -0.376757 -2.072786\n H 2.727182 -1.801125 -1.028939\n H 4.136303 -0.728681 -1.124279\n H 2.713873 1.808553 -0.821435"
  },
  {
    "path": "test/qm7/0047.xyz",
    "content": "10\ncharge = 0\n C 0.889529 0.017593 0.042091\n C 2.400381 0.010930 0.053769\n C 3.144152 0.667309 -1.085892\n O 3.003312 -0.510406 0.958625\n H 0.461451 0.517457 -0.825684\n H 0.535364 0.504893 0.953411\n H 0.535419 -1.015236 0.077740\n H 2.490904 1.102276 -1.841021\n H 3.794410 -0.076090 -1.552714\n H 3.794478 1.444085 -0.677123"
  },
  {
    "path": "test/qm7/0048.xyz",
    "content": "10\ncharge = 0\n C 0.931933 -0.142155 -0.060562\n C 2.446979 -0.002848 0.030545\n C 2.958684 1.084512 -0.866059\n O 3.663032 1.992268 -0.520609\n H 0.584627 -0.989357 0.532543\n H 0.609399 -0.305060 -1.092324\n H 0.431204 0.755072 0.309394\n H 2.918919 -0.936746 -0.301795\n H 2.781376 0.197639 1.050089\n H 2.627846 1.002664 -1.927524"
  },
  {
    "path": "test/qm7/0049.xyz",
    "content": "12\ncharge = 0\n C 0.991498 -0.035040 0.090013\n C 2.497785 -0.084428 0.059540\n O 2.904199 -1.106071 -0.815689\n C 4.296447 -1.217610 -0.899503\n H 0.650704 0.753230 0.764898\n H 0.583172 -0.986610 0.435530\n H 0.593861 0.166887 -0.906335\n H 2.899256 -0.273201 1.067982\n H 2.909947 0.881127 -0.274523\n H 4.522688 -2.026744 -1.594367\n H 4.743163 -1.452455 0.077301\n H 4.755050 -0.290387 -1.272057"
  },
  {
    "path": "test/qm7/0050.xyz",
    "content": "10\ncharge = 0\n C 1.053547 0.050033 0.127428\n O 2.419269 -0.125700 -0.173086\n C 2.930776 0.753603 -1.059814\n C 4.197383 0.726073 -1.450448\n H 0.785698 -0.721783 0.847373\n H 0.430626 -0.064547 -0.766697\n H 0.866669 1.033577 0.572779\n H 2.229263 1.495829 -1.438557\n H 4.891010 -0.013661 -1.071198\n H 4.550648 1.456685 -2.163691"
  },
  {
    "path": "test/qm7/0051.xyz",
    "content": "10\ncharge = 0\n O 0.999860 0.055269 -0.028852\n C 2.389303 -0.040475 -0.047820\n C 3.055658 -0.845829 -1.118239\n C 3.077001 0.659775 -1.160720\n H 0.646439 -0.777472 0.295395\n H 2.863030 -0.014698 0.931455\n H 2.406197 -1.344648 -1.827100\n H 3.969536 -1.375524 -0.878580\n H 2.434047 1.137950 -1.888634\n H 4.005420 1.176752 -0.954506"
  },
  {
    "path": "test/qm7/0052.xyz",
    "content": "6\ncharge = 0\n O 0.906032 0.154498 -0.030624\n C 2.105986 0.085216 -0.003199\n C 2.836437 -1.072625 0.455763\n C 3.490940 -2.009691 0.827205\n H 2.744737 0.924883 -0.336057\n H 4.053468 -2.851082 1.160722"
  },
  {
    "path": "test/qm7/0053.xyz",
    "content": "10\ncharge = 0\n O 1.017489 0.141898 0.235109\n C 2.371570 -0.124171 -0.081685\n C 2.811057 -1.328210 0.675985\n C 3.409814 -2.376052 0.130923\n H 0.786790 1.003762 -0.118553\n H 3.005920 0.728402 0.205343\n H 2.508205 -0.292619 -1.158512\n H 2.621789 -1.298393 1.746416\n H 3.593846 -2.429982 -0.937791\n H 3.741218 -3.216255 0.729756"
  },
  {
    "path": "test/qm7/0054.xyz",
    "content": "8\ncharge = 0\n O 0.897997 0.016494 -0.037159\n C 2.310539 0.011374 -0.047531\n C 2.792536 -0.594916 -1.277302\n C 3.217151 -1.090766 -2.283050\n H 0.612364 0.422078 0.785442\n H 2.714400 -0.557164 0.801974\n H 2.714408 1.031418 0.018789\n H 3.586105 -1.532219 -3.178465"
  },
  {
    "path": "test/qm7/0055.xyz",
    "content": "9\ncharge = 0\n C 1.039945 0.054757 -0.067269\n C 2.532818 0.020540 -0.048669\n N 3.139842 -0.954339 0.480849\n O 4.515071 -0.809973 0.402447\n H 0.683250 0.959776 -0.558845\n H 0.633687 0.034152 0.946428\n H 0.633702 -0.806798 -0.601815\n H 3.104561 0.838241 -0.492804\n H 4.840544 -1.604456 0.833978"
  },
  {
    "path": "test/qm7/0056.xyz",
    "content": "9\ncharge = 0\n C 0.928742 0.017415 -0.053157\n C 2.437153 0.056780 -0.017940\n N 3.068705 -0.838682 -0.818699\n O 3.044009 0.838863 0.681426\n H 0.520899 -0.736554 -0.727393\n H 0.565030 1.001379 -0.352484\n H 0.565018 -0.170520 0.958007\n H 2.570570 -1.486935 -1.398397\n H 4.074064 -0.845346 -0.824655"
  },
  {
    "path": "test/qm7/0057.xyz",
    "content": "9\ncharge = 0\n C 0.906389 -0.027501 0.019519\n N 2.349444 -0.001174 0.045992\n C 3.077020 0.799346 0.851274\n O 4.284829 0.836269 0.888256\n H 0.581717 -0.760357 -0.717670\n H 0.486724 0.940561 -0.266941\n H 0.486737 -0.319672 0.985878\n H 2.871928 -0.608332 -0.564801\n H 2.440011 1.439169 1.494793"
  },
  {
    "path": "test/qm7/0058.xyz",
    "content": "9\ncharge = 0\n C 1.007954 -0.106111 0.226364\n O 2.393051 -0.098759 -0.054919\n N 2.642122 0.738674 -1.111584\n C 3.871381 0.782033 -1.405632\n H 0.881266 -0.785422 1.068896\n H 0.436206 -0.469454 -0.631650\n H 0.658859 0.892978 0.500319\n H 4.149221 1.423724 -2.232610\n H 4.626039 0.210739 -0.866763"
  },
  {
    "path": "test/qm7/0059.xyz",
    "content": "11\ncharge = 0\n N 0.971197 0.065905 0.061895\n C 2.423989 0.022065 0.064382\n C 2.978469 1.216236 -0.691219\n O 4.387506 1.207952 -0.764399\n H 0.587026 -0.650111 0.663949\n H 0.612534 -0.109549 -0.868987\n H 2.857872 -0.892968 -0.365964\n H 2.762633 0.075336 1.105656\n H 2.595879 2.140230 -0.239459\n H 2.626131 1.192707 -1.726933\n H 4.736973 1.323597 0.122569"
  },
  {
    "path": "test/qm7/0060.xyz",
    "content": "15\ncharge = 0\n C -0.761891 -0.989294 -0.249143\n C -1.189443 0.384153 0.253900\n C -0.011104 1.278094 -0.132049\n C 1.238221 0.383765 0.010091\n C 0.713147 -1.061107 0.143686\n H -0.865271 -1.028505 -1.339412\n H -1.354308 -1.809077 0.163667\n H -1.302286 0.356866 1.343631\n H -2.139605 0.725620 -0.163212\n H 0.048876 2.184721 0.473585\n H -0.125525 1.599480 -1.171554\n H 1.831353 0.664154 0.883156\n H 1.894218 0.490978 -0.856495\n H 0.795958 -1.395519 1.182018\n H 1.277959 -1.772209 -0.462660"
  },
  {
    "path": "test/qm7/0061.xyz",
    "content": "15\ncharge = 0\n C 1.088381 0.000013 -0.051267\n C 2.589614 0.040563 -0.079158\n C 3.347008 -0.742512 -1.111346\n C 3.317956 0.756676 -1.174248\n C 4.560074 1.549391 -0.882732\n H 0.682793 -0.050982 -1.065433\n H 0.722407 -0.874423 0.494467\n H 0.672503 0.891159 0.427674\n H 3.061389 0.097302 0.898386\n H 2.771365 -1.300900 -1.840953\n H 4.278206 -1.215316 -0.820161\n H 2.681997 1.176423 -1.949321\n H 5.201538 1.625782 -1.765411\n H 5.145433 1.075642 -0.089914\n H 4.319446 2.564963 -0.555402"
  },
  {
    "path": "test/qm7/0062.xyz",
    "content": "15\ncharge = 0\n C 1.436771 -0.108656 -0.404580\n C 2.716145 0.595318 -0.048871\n C 2.905452 1.220691 1.302315\n C 3.720435 0.022318 0.912245\n C 3.528329 -1.301777 1.596761\n H 0.998699 -0.619598 0.454925\n H 0.693118 0.604567 -0.770825\n H 1.595002 -0.854854 -1.188695\n H 3.152308 1.148732 -0.875553\n H 2.116922 1.062261 2.030961\n H 3.388679 2.187676 1.373778\n H 4.755024 0.234623 0.658329\n H 3.834488 -2.132604 0.954319\n H 4.124697 -1.353186 2.511920\n H 2.487230 -1.468500 1.879673"
  },
  {
    "path": "test/qm7/0063.xyz",
    "content": "15\ncharge = 0\n C 0.810116 0.101180 -0.111203\n C 2.311570 0.098285 0.008173\n C 2.827971 0.104261 1.423064\n C 3.094868 -0.660378 -1.020495\n C 3.098376 0.842873 -1.028120\n H 0.494244 0.097132 -1.157118\n H 0.376330 -0.779502 0.372818\n H 0.380170 0.988129 0.364724\n H 2.479216 -0.776281 1.971757\n H 2.482599 0.991349 1.963278\n H 3.920267 0.102343 1.447844\n H 2.548128 -1.170153 -1.805235\n H 3.998189 -1.167946 -0.702692\n H 2.554190 1.347498 -1.817955\n H 4.003966 1.349701 -0.715620"
  },
  {
    "path": "test/qm7/0064.xyz",
    "content": "15\ncharge = 0\n C 1.170579 -0.023379 0.220583\n C 2.642157 0.068626 -0.145725\n C 2.963479 0.120139 -1.621878\n C 2.196554 -0.652768 -2.650274\n C 2.110770 0.845645 -2.616717\n H 0.604171 0.837787 -0.141984\n H 0.704451 -0.925826 -0.182161\n H 1.051749 -0.054846 1.305765\n H 3.170516 -0.787599 0.289640\n H 3.071172 0.958732 0.329080\n H 4.030461 0.185500 -1.814785\n H 1.322787 -1.207635 -2.331518\n H 2.748066 -1.119587 -3.457036\n H 1.180155 1.282155 -2.275588\n H 2.603145 1.407958 -3.400490"
  },
  {
    "path": "test/qm7/0065.xyz",
    "content": "17\ncharge = 0\n C 1.030537 -0.024248 0.011045\n C 2.549257 -0.045132 -0.031144\n C 3.103705 -0.461159 -1.384614\n C 4.623132 -0.486147 -1.440194\n C 5.164116 -0.903228 -2.797436\n H 0.658726 0.277464 0.993043\n H 0.616828 -1.011899 -0.211693\n H 0.625722 0.674600 -0.726490\n H 2.929268 -0.727182 0.738400\n H 2.938093 0.946687 0.227505\n H 2.724200 0.220576 -2.156554\n H 2.715356 -1.454052 -1.645433\n H 5.000223 -1.167595 -0.668683\n H 5.009062 0.506284 -1.179544\n H 4.819842 -1.905625 -3.067430\n H 6.256515 -0.912938 -2.810247\n H 4.828797 -0.219097 -3.582132"
  },
  {
    "path": "test/qm7/0066.xyz",
    "content": "17\ncharge = 0\n C 1.840288 -1.478709 -0.789948\n C 2.608153 -0.215511 -0.408310\n C 3.248332 -0.404744 0.964806\n C 1.647200 0.970140 -0.362919\n C 3.696846 0.051010 -1.445013\n H 2.505285 -2.346226 -0.829731\n H 1.370452 -1.371727 -1.771925\n H 1.051820 -1.694167 -0.063091\n H 2.489914 -0.598124 1.728939\n H 3.806457 0.486855 1.264778\n H 3.943185 -1.249502 0.961672\n H 1.173264 1.129463 -1.335755\n H 0.854615 0.806072 0.372849\n H 2.171186 1.890939 -0.090849\n H 4.400947 -0.784294 -1.499199\n H 4.264798 0.952055 -1.196028\n H 3.266166 0.191070 -2.440666"
  },
  {
    "path": "test/qm7/0067.xyz",
    "content": "17\ncharge = 0\n C 0.977402 0.171727 0.393687\n C 2.224641 -0.576338 -0.047719\n C 2.849992 -1.470292 1.021878\n C 4.179652 -2.030788 0.536362\n C 1.920912 -2.598789 1.448894\n H 0.622816 0.842227 -0.392647\n H 1.177034 0.780211 1.280836\n H 0.156604 -0.506959 0.636212\n H 2.978161 0.148934 -0.375418\n H 1.995034 -1.190567 -0.927970\n H 3.047834 -0.843013 1.902206\n H 4.033787 -2.662943 -0.345776\n H 4.873465 -1.232079 0.260914\n H 4.659216 -2.642398 1.305056\n H 0.985112 -2.226378 1.870712\n H 2.394473 -3.230095 2.205271\n H 1.672146 -3.237071 0.594280"
  },
  {
    "path": "test/qm7/0068.xyz",
    "content": "11\ncharge = 0\n C -0.000025 1.242001 0.001470\n C 1.171524 0.316813 0.000879\n C 0.729933 -0.950747 -0.000210\n C -0.729885 -0.950780 -0.000408\n C -1.171533 0.316761 0.000562\n H 0.000078 1.905327 -0.873619\n H -0.000159 1.903911 0.877630\n H 2.202352 0.643562 0.001283\n H 1.346110 -1.840770 -0.000850\n H -1.346021 -1.840830 -0.001214\n H -2.202375 0.643463 0.000687"
  },
  {
    "path": "test/qm7/0069.xyz",
    "content": "13\ncharge = 0\n C -1.285011 -0.000129 -0.121846\n C -0.383791 -1.224917 0.111777\n C 0.997843 -0.664491 -0.064554\n C 0.998038 0.663643 -0.065460\n C -0.383433 1.224717 0.110088\n H -2.173877 0.000437 0.511221\n H -1.626804 -0.000794 -1.160046\n H -0.604490 -2.045107 -0.577348\n H -0.501290 -1.633309 1.124098\n H 1.883367 -1.285866 -0.135820\n H 1.883744 1.284660 -0.137576\n H -0.603891 2.044021 -0.580168\n H -0.500816 1.634537 1.121844"
  },
  {
    "path": "test/qm7/0070.xyz",
    "content": "13\ncharge = 0\n C 1.478501 -0.495931 -0.590041\n C 2.200489 0.303467 0.184368\n C 3.109663 -0.115010 1.270620\n C 3.609295 -1.517763 1.401265\n C 4.550186 -0.438253 0.963741\n H 0.854823 -0.096712 -1.381138\n H 1.480181 -1.573155 -0.462544\n H 2.144170 1.378413 0.019200\n H 2.960763 0.422638 2.202899\n H 3.299436 -2.241004 0.657885\n H 3.721353 -1.923634 2.398707\n H 4.843331 -0.425073 -0.078777\n H 5.309899 -0.098160 1.656614"
  },
  {
    "path": "test/qm7/0071.xyz",
    "content": "11\ncharge = 0\n C 1.017776 -0.069384 -0.077875\n C 2.219680 -0.068619 -0.083978\n C 3.650791 -0.067574 -0.094416\n C 4.394277 -0.818132 -1.172000\n C 4.393093 0.671505 -1.180607\n H -0.046117 -0.070385 -0.070753\n H 4.110684 -0.061648 0.887977\n H 3.793871 -1.332076 -1.910920\n H 5.299429 -1.333623 -0.876961\n H 3.791399 1.175647 -1.925235\n H 5.297418 1.192098 -0.892132"
  },
  {
    "path": "test/qm7/0072.xyz",
    "content": "13\ncharge = 0\n C 1.460224 -0.321083 0.859802\n C 2.395321 0.114032 0.027428\n C 3.114679 -0.735266 -0.975594\n C 4.590681 -0.779827 -0.722090\n C 5.519400 -0.351409 -1.565012\n H 0.977408 0.342039 1.568269\n H 1.140335 -1.358912 0.859229\n H 2.694399 1.159976 0.060021\n H 2.938606 -0.345415 -1.984747\n H 2.702768 -1.750467 -0.942873\n H 4.891177 -1.188161 0.240965\n H 5.256485 0.066642 -2.532238\n H 6.574517 -0.405848 -1.323081"
  },
  {
    "path": "test/qm7/0073.xyz",
    "content": "11\ncharge = 0\n C 1.398745 0.380028 1.024507\n C 2.304670 -0.001319 0.138233\n C 3.081934 0.943953 -0.732634\n C 4.521888 0.759550 -0.620452\n C 5.706060 0.591650 -0.520948\n H 0.853290 -0.341735 1.620882\n H 1.169811 1.428616 1.187928\n H 2.523894 -1.057007 0.002139\n H 2.822177 1.977585 -0.483690\n H 2.795141 0.792854 -1.781315\n H 6.756680 0.447717 -0.432051"
  },
  {
    "path": "test/qm7/0074.xyz",
    "content": "9\ncharge = 0\n C 0.984865 -0.071565 0.054864\n C 2.182711 -0.052117 0.087665\n C 3.640734 -0.038446 0.110756\n C 4.200658 0.647868 1.269126\n C 4.674520 1.208986 2.216151\n H -0.079073 -0.085550 0.031253\n H 4.011287 0.437892 -0.804366\n H 4.011271 -1.069888 0.088937\n H 5.089946 1.708530 3.059114"
  },
  {
    "path": "test/qm7/0075.xyz",
    "content": "15\ncharge = 0\n C 0.954131 0.000402 0.030101\n C 2.448416 -0.085347 -0.066494\n C 3.142345 -0.841014 -0.917523\n C 2.501115 -1.738548 -1.928296\n C 4.639047 -0.843118 -0.919918\n H 0.655416 0.696951 0.814545\n H 0.500354 -0.966862 0.266498\n H 0.500334 0.349536 -0.902408\n H 3.013276 0.531727 0.628433\n H 1.412468 -1.705679 -1.891262\n H 2.815120 -2.777381 -1.777436\n H 2.815101 -1.465875 -2.941999\n H 5.045063 -0.170692 -0.162652\n H 5.030897 -0.536393 -1.896188\n H 5.030917 -1.848807 -0.730820"
  },
  {
    "path": "test/qm7/0076.xyz",
    "content": "13\ncharge = 0\n C 0.868824 -0.171707 -0.119571\n C 2.351325 -0.271407 -0.178040\n C 3.160856 0.626949 -0.743247\n C 4.602582 0.505808 -0.786578\n C 5.418657 1.397468 -1.348544\n H 0.513592 -0.174094 0.916381\n H 0.395890 -1.028735 -0.610722\n H 0.509024 0.739181 -0.601618\n H 2.799311 -1.152148 0.280376\n H 2.730106 1.513784 -1.206400\n H 5.025419 -0.382888 -0.321771\n H 5.032981 2.295196 -1.821271\n H 6.492832 1.259804 -1.354297"
  },
  {
    "path": "test/qm7/0077.xyz",
    "content": "11\ncharge = 0\n C 0.876255 -0.072240 0.003459\n C 2.371302 -0.075813 -0.014465\n C 3.108312 -0.293492 -1.106740\n C 4.524733 -0.296439 -1.121530\n C 5.727616 -0.305989 -1.169447\n H 0.490172 0.126961 1.003049\n H 0.471598 -1.034521 -0.322785\n H 0.471598 0.691465 -0.666745\n H 2.889751 0.110745 0.921651\n H 2.618283 -0.483490 -2.060118\n H 6.791100 -0.312496 -1.202099"
  },
  {
    "path": "test/qm7/0078.xyz",
    "content": "13\ncharge = 0\n C 1.149981 -0.066635 0.237973\n C 2.626112 -0.137575 0.002414\n C 3.178014 -1.126984 -0.706491\n C 3.475536 0.906492 0.566360\n C 3.056559 1.943998 1.289183\n H 0.637238 -0.903895 -0.235934\n H 0.732929 0.862425 -0.161702\n H 0.921891 -0.085050 1.307768\n H 2.578674 -1.919174 -1.140195\n H 4.249185 -1.169143 -0.871419\n H 4.538896 0.802471 0.362548\n H 2.009021 2.097457 1.522834\n H 3.755265 2.677615 1.672340"
  },
  {
    "path": "test/qm7/0079.xyz",
    "content": "11\ncharge = 0\n C 1.084155 -0.050395 -0.027648\n C 2.582432 0.002143 -0.084996\n C 3.252342 0.783066 -0.935635\n C 3.276852 -0.840512 0.832722\n C 3.820267 -1.566462 1.623510\n H 0.644062 0.624331 -0.762525\n H 0.727140 0.229431 0.966887\n H 0.727042 -1.065133 -0.221658\n H 2.724111 1.423163 -1.632798\n H 4.334619 0.799566 -0.953701\n H 4.314178 -2.203299 2.318542"
  },
  {
    "path": "test/qm7/0080.xyz",
    "content": "15\ncharge = 0\n C 0.966706 0.056405 0.138599\n C 2.489412 0.023885 0.031936\n C 3.128477 0.032425 1.418508\n C 2.938064 -1.172280 -0.748260\n C 3.613298 -1.140724 -1.888343\n H 0.635137 0.930960 0.704586\n H 0.595778 -0.834088 0.655501\n H 0.500145 0.089221 -0.848131\n H 2.818717 0.919916 -0.507475\n H 2.838993 -0.858965 1.983642\n H 2.806057 0.906885 1.989902\n H 4.218387 0.047962 1.353315\n H 2.672092 -2.138232 -0.316975\n H 3.897522 -0.200011 -2.350918\n H 3.907207 -2.048961 -2.401795"
  },
  {
    "path": "test/qm7/0081.xyz",
    "content": "13\ncharge = 0\n C 0.972305 0.099761 -0.034354\n C 2.500349 0.066669 -0.067604\n C 3.036169 -1.346023 0.165307\n C 3.006545 0.616260 -1.320501\n C 3.415279 1.056569 -2.360648\n H 0.608860 -0.274797 0.925526\n H 0.558984 -0.528349 -0.826716\n H 0.596366 1.114157 -0.175408\n H 2.872240 0.709152 0.740504\n H 2.689502 -2.020813 -0.620618\n H 2.683614 -1.728232 1.126232\n H 4.127064 -1.359201 0.166208\n H 3.779222 1.449826 -3.280019"
  },
  {
    "path": "test/qm7/0082.xyz",
    "content": "11\ncharge = 0\n C 0.989476 0.072499 -0.096400\n C 2.437789 0.050083 -0.068254\n C 3.642722 0.020697 -0.038939\n C 5.060401 0.026378 -0.027463\n C 5.819800 -0.920332 0.523943\n H 0.619410 0.980185 -0.579405\n H 0.577743 0.037312 0.915797\n H 0.595547 -0.786360 -0.646474\n H 5.537513 0.876282 -0.510436\n H 5.382952 -1.782179 1.014180\n H 6.900148 -0.850366 0.495032"
  },
  {
    "path": "test/qm7/0083.xyz",
    "content": "9\ncharge = 0\n C 0.969857 0.042313 0.051140\n C 2.415109 0.042226 0.051166\n C 3.622694 0.042223 0.051016\n C 4.986242 0.042280 0.051043\n C 6.192029 0.042323 0.051091\n H 0.580521 0.745879 -0.689397\n H 0.580464 0.331860 1.030683\n H 0.580443 -0.950763 -0.187901\n H 7.256041 0.042359 0.051160"
  },
  {
    "path": "test/qm7/0084.xyz",
    "content": "15\ncharge = 0\n C 2.251276 -1.427079 0.349231\n C 2.783975 -0.043655 -0.008624\n C 3.237392 0.727762 1.186822\n C 4.466737 1.189331 1.382705\n C 4.919007 1.952587 2.580549\n H 1.894066 -1.955239 -0.538025\n H 1.417412 -1.357226 1.053087\n H 3.028650 -2.035341 0.817508\n H 1.992579 0.516934 -0.521893\n H 3.611486 -0.132993 -0.719316\n H 2.484448 0.905541 1.956035\n H 5.217263 1.006300 0.613846\n H 4.106047 2.089656 3.296430\n H 5.296416 2.941610 2.300847\n H 5.739746 1.438595 3.091408"
  },
  {
    "path": "test/qm7/0085.xyz",
    "content": "15\ncharge = 0\n C 2.122561 0.512671 1.532541\n C 2.590287 0.027943 0.163406\n C 3.089400 -1.389438 0.155936\n C 2.091301 -2.456577 0.482140\n C 4.354496 -1.679227 -0.133562\n H 1.801506 1.555611 1.483368\n H 2.928790 0.442070 2.266775\n H 1.278459 -0.072041 1.904671\n H 3.381934 0.686022 -0.204769\n H 1.756501 0.112871 -0.545428\n H 1.231978 -2.404853 -0.195278\n H 1.697727 -2.339105 1.496314\n H 2.530434 -3.451835 0.403960\n H 5.071697 -0.901651 -0.374423\n H 4.715318 -2.702281 -0.141843"
  },
  {
    "path": "test/qm7/0086.xyz",
    "content": "13\ncharge = 0\n C 0.978226 0.038106 -0.060128\n C 2.494021 0.088955 0.115423\n C 3.005063 1.442355 0.275892\n C 3.407536 2.568230 0.406801\n C 3.898943 3.924799 0.565089\n H 0.640505 -0.994037 -0.176714\n H 0.671202 0.602086 -0.942600\n H 0.473193 0.469399 0.805909\n H 2.981158 -0.377496 -0.747823\n H 2.784746 -0.508936 0.986096\n H 3.093221 4.652164 0.436618\n H 4.673725 4.151385 -0.171920\n H 4.328759 4.074688 1.558860"
  },
  {
    "path": "test/qm7/0087.xyz",
    "content": "15\ncharge = 0\n C 1.520029 0.757782 -0.048180\n C 2.973756 0.321890 0.014268\n C 3.134013 -1.141625 0.419077\n C 4.560744 -1.564782 0.526844\n C 5.128075 -2.533651 -0.178219\n H 1.428949 1.805740 -0.342625\n H 1.030750 0.641368 0.923055\n H 0.959783 0.159657 -0.772305\n H 3.519000 0.953330 0.724842\n H 3.452580 0.475938 -0.958330\n H 2.612760 -1.783915 -0.298862\n H 2.639436 -1.290180 1.388407\n H 5.168718 -1.010097 1.240925\n H 4.561899 -3.111366 -0.902899\n H 6.174698 -2.788188 -0.056897"
  },
  {
    "path": "test/qm7/0088.xyz",
    "content": "13\ncharge = 0\n C 1.005719 0.027694 0.060554\n C 2.523637 0.019261 0.062301\n C 3.105132 1.206022 -0.708131\n C 4.557821 1.225092 -0.723521\n C 5.758597 1.220452 -0.723607\n H 0.605231 -0.824277 0.613719\n H 0.610128 -0.021985 -0.957852\n H 0.613756 0.937894 0.523170\n H 2.898086 -0.907652 -0.381257\n H 2.901695 0.044613 1.088245\n H 2.740195 2.142045 -0.269775\n H 2.736808 1.188962 -1.740391\n H 6.822695 1.222179 -0.726956"
  },
  {
    "path": "test/qm7/0090.xyz",
    "content": "10\ncharge = 0\n N -1.123611 0.000000 0.000533\n C -0.341196 1.116571 0.000397\n C 0.967883 0.708320 -0.000002\n C 0.967883 -0.708320 -0.000113\n C -0.341196 -1.116571 0.000226\n H -2.126696 0.000000 0.000814\n H -0.773843 2.104004 0.000595\n H 1.829609 1.357186 -0.000195\n H 1.829609 -1.357186 -0.000407\n H -0.773843 -2.104004 0.000273"
  },
  {
    "path": "test/qm7/0091.xyz",
    "content": "12\ncharge = 0\n C -0.370812 1.183281 0.094096\n N -1.230440 0.000369 -0.032440\n C -0.374656 -1.186721 0.080277\n C 1.027729 -0.665993 -0.048709\n C 1.029880 0.659545 -0.040974\n H -0.505559 1.666747 1.072621\n H -0.624392 1.936429 -0.659222\n H -1.659643 0.006392 -0.945853\n H -0.630665 -1.930206 -0.681766\n H -0.510986 -1.681126 1.053101\n H 1.902504 -1.303783 -0.084352\n H 1.906720 1.294866 -0.069188"
  },
  {
    "path": "test/qm7/0092.xyz",
    "content": "14\ncharge = 0\n C 1.023557 0.012056 -0.137445\n C 2.523826 0.023179 -0.076813\n C 3.328293 -0.771779 -1.070951\n C 3.335725 0.718448 -1.135708\n N 4.552700 1.429986 -0.873268\n H 0.606777 -0.874217 0.349886\n H 0.678585 0.007325 -1.175195\n H 0.595931 0.893473 0.349136\n H 2.948736 0.070445 0.922459\n H 2.796208 -1.322132 -1.838241\n H 4.231864 -1.260167 -0.722376\n H 2.760503 1.156380 -1.947644\n H 5.193937 0.864714 -0.332343\n H 4.373156 2.275791 -0.345596"
  },
  {
    "path": "test/qm7/0093.xyz",
    "content": "14\ncharge = 0\n C 1.148111 -0.049379 0.380806\n C 2.593314 0.101210 -0.045065\n C 3.376312 1.191461 0.715016\n C 3.988932 0.044117 1.533616\n N 3.521627 -0.904835 0.510560\n H 0.543590 0.783900 0.011135\n H 1.057943 -0.074978 1.471137\n H 0.719260 -0.973191 -0.018794\n H 2.648401 0.162812 -1.137583\n H 2.781818 1.928061 1.256065\n H 4.107273 1.704510 0.090395\n H 3.515476 -0.072872 2.516299\n H 5.073167 0.056251 1.673295\n H 3.082165 -1.747367 0.860699"
  },
  {
    "path": "test/qm7/0094.xyz",
    "content": "14\ncharge = 0\n C 0.835796 0.014656 -0.195025\n C 2.302681 -0.137444 0.103635\n C 2.660733 -0.152743 1.564403\n C 3.143318 -0.879065 -0.857571\n N 3.257222 0.577060 -0.744170\n H 0.254622 -0.786339 0.270234\n H 0.644945 -0.014293 -1.271021\n H 0.458350 0.965754 0.193461\n H 2.190674 -0.999040 2.073328\n H 2.323809 0.765975 2.053520\n H 3.741480 -0.224895 1.691504\n H 2.664132 -1.296146 -1.738499\n H 4.008515 -1.433102 -0.507404\n H 2.773534 1.021723 -1.517705"
  },
  {
    "path": "test/qm7/0095.xyz",
    "content": "14\ncharge = 0\n C 1.028067 0.036114 0.100514\n C 2.525255 -0.005476 0.052990\n C 3.269008 -0.721785 -1.009083\n N 3.188296 0.725693 -1.006496\n C 4.400948 1.422699 -0.645635\n H 0.631715 -0.816665 0.658342\n H 0.616659 0.010071 -0.910056\n H 0.676178 0.950734 0.585285\n H 3.023418 0.019643 1.023032\n H 2.728907 -1.225438 -1.805040\n H 4.220606 -1.175701 -0.740224\n H 5.025527 1.551234 -1.533027\n H 4.992904 0.892691 0.118261\n H 4.150904 2.413885 -0.259553"
  },
  {
    "path": "test/qm7/0096.xyz",
    "content": "14\ncharge = 0\n C 1.008310 0.062419 0.037242\n C 2.515567 0.055531 0.069259\n C 3.260394 1.114508 0.902785\n N 4.219954 0.075370 1.307707\n C 3.249843 -0.971517 0.950722\n H 0.627095 0.934051 -0.502246\n H 0.593051 0.087747 1.048727\n H 0.618176 -0.829158 -0.461757\n H 2.923196 0.030174 -0.944562\n H 2.628717 1.487160 1.722440\n H 3.699217 1.968407 0.379000\n H 4.507463 0.096199 2.277477\n H 2.614617 -1.299711 1.786484\n H 3.679887 -1.852971 0.466823"
  },
  {
    "path": "test/qm7/0097.xyz",
    "content": "14\ncharge = 0\n C 0.956571 0.096414 -0.021448\n C 2.450810 0.177001 0.070100\n N 3.287210 -0.614830 -0.830755\n C 3.249481 0.842286 -0.976549\n C 4.519731 1.579507 -0.679992\n H 0.583232 -0.826714 0.431380\n H 0.627202 0.118267 -1.064578\n H 0.483769 0.935252 0.496576\n H 2.845126 0.209645 1.083944\n H 2.706663 -1.056025 -1.537141\n H 2.676006 1.229812 -1.817353\n H 5.030371 1.125095 0.171093\n H 4.319485 2.628767 -0.446151\n H 5.200135 1.546224 -1.535116"
  },
  {
    "path": "test/qm7/0098.xyz",
    "content": "14\ncharge = 0\n C 0.898857 0.106128 -0.157496\n C 2.398780 0.109552 -0.003318\n N 2.927777 0.190565 1.332232\n C 3.215613 -0.706278 -0.957291\n C 3.221731 0.793633 -1.051164\n H 0.455690 -0.745457 0.368972\n H 0.601990 0.041534 -1.207108\n H 0.462941 1.020431 0.258239\n H 2.603117 -0.591042 1.890601\n H 2.609338 1.037745 1.789343\n H 2.695784 -1.265289 -1.726119\n H 4.103486 -1.180793 -0.560004\n H 2.705890 1.256749 -1.883785\n H 4.113196 1.307312 -0.715403"
  },
  {
    "path": "test/qm7/0099.xyz",
    "content": "14\ncharge = 0\n C 1.008264 -0.013202 0.215440\n C 2.480560 0.248731 -0.065213\n C 3.002112 -0.543741 -1.230025\n C 4.408884 -0.976777 -1.282784\n N 3.342374 -1.955056 -1.067563\n H 0.655548 0.572980 1.066855\n H 0.828855 -1.068482 0.436356\n H 0.392140 0.249926 -0.648394\n H 3.080874 0.010557 0.821632\n H 2.635521 1.315827 -0.261410\n H 2.504326 -0.339438 -2.176264\n H 5.046198 -0.711039 -0.444108\n H 4.922960 -1.060338 -2.234284\n H 3.299584 -2.204950 -0.083918"
  },
  {
    "path": "test/qm7/0100.xyz",
    "content": "12\ncharge = 0\n C 2.375563 -0.866093 -0.724050\n C 2.205939 0.160932 0.098383\n C 3.096591 0.530520 1.219740\n C 4.518903 0.151902 1.245047\n N 4.140750 1.544783 1.012087\n H 1.684277 -1.054215 -1.537441\n H 3.202488 -1.559042 -0.611866\n H 1.343871 0.811187 -0.041056\n H 2.590434 0.657558 2.174119\n H 4.909535 -0.420988 0.410964\n H 5.006924 -0.036995 2.194876\n H 4.208136 1.745263 0.018407"
  },
  {
    "path": "test/qm7/0101.xyz",
    "content": "10\ncharge = 0\n C 1.008721 0.106446 -0.004549\n C 2.208353 0.041144 0.017793\n C 3.640728 -0.009304 0.047633\n C 4.370922 -0.705821 -1.041240\n N 4.416812 0.742963 -0.946224\n H -0.054072 0.159759 -0.023570\n H 4.080301 -0.002334 1.040132\n H 3.772442 -1.165059 -1.820232\n H 5.300265 -1.212386 -0.805014\n H 3.779838 1.157891 -1.618639"
  },
  {
    "path": "test/qm7/0102.xyz",
    "content": "16\ncharge = 0\n C 0.971727 0.008117 -0.020300\n C 2.490243 0.035780 -0.065565\n C 3.035574 1.000025 -1.106430\n C 4.551036 1.029164 -1.161812\n N 5.014541 1.996351 -2.145610\n H 0.604576 -0.690930 0.734714\n H 0.554281 -0.295165 -0.984650\n H 0.566896 0.996041 0.216183\n H 2.869329 -0.972580 -0.268901\n H 2.880844 0.312038 0.920764\n H 2.673207 2.014483 -0.908121\n H 2.645412 0.723168 -2.095057\n H 4.921024 0.005398 -1.338535\n H 4.938658 1.333778 -0.183519\n H 4.709298 1.725391 -3.073052\n H 6.025954 2.028630 -2.168600"
  },
  {
    "path": "test/qm7/0103.xyz",
    "content": "10\ncharge = 0\n C 0.956875 -0.021041 0.242349\n C 2.225866 0.183681 -0.069351\n C 2.942959 -0.553404 -1.164454\n C 3.546759 0.346822 -2.138978\n N 4.025263 1.065110 -2.897987\n H 0.483283 0.519786 1.052701\n H 0.344244 -0.734770 -0.299291\n H 2.816693 0.910503 0.480515\n H 2.258812 -1.227606 -1.686434\n H 3.746656 -1.169890 -0.744961"
  },
  {
    "path": "test/qm7/0104.xyz",
    "content": "8\ncharge = 0\n C 1.047234 -0.013118 -0.065264\n C 2.243976 0.016440 -0.044966\n C 3.699443 0.037485 -0.030538\n C 4.249509 1.152947 0.735032\n N 4.703449 2.022504 1.331829\n H -0.017182 -0.035015 -0.080322\n H 4.085884 0.100067 -1.053462\n H 4.085897 -0.894510 0.395680"
  },
  {
    "path": "test/qm7/0105.xyz",
    "content": "14\ncharge = 0\n C 0.885048 -0.010887 0.102487\n C 2.372685 0.024992 0.023382\n C 3.194571 0.089110 1.064040\n C 4.683426 0.116403 0.966796\n N 5.214512 1.289071 1.650276\n H 0.487829 -0.927037 -0.346591\n H 0.439762 0.824361 -0.447584\n H 0.539217 0.038235 1.136684\n H 2.805664 -0.011684 -0.976288\n H 2.788248 0.142662 2.072948\n H 4.975289 0.036617 -0.092002\n H 5.092223 -0.766216 1.473592\n H 4.915318 2.132765 1.176793\n H 6.226597 1.280928 1.644757"
  },
  {
    "path": "test/qm7/0106.xyz",
    "content": "10\ncharge = 0\n C 0.865111 0.010921 0.068724\n C 2.357068 -0.028316 0.052250\n C 3.074202 -1.065453 -0.383172\n C 4.494869 -1.066593 -0.383651\n N 5.647257 -1.090375 -0.393636\n H 0.495160 0.955573 0.465308\n H 0.457090 -0.795070 0.684625\n H 0.457088 -0.113884 -0.937943\n H 2.892360 0.843093 0.418093\n H 2.597285 -1.965427 -0.761008"
  },
  {
    "path": "test/qm7/0107.xyz",
    "content": "14\ncharge = 0\n C 1.042137 -0.245028 -0.211063\n C 2.510732 0.034307 -0.169409\n C 3.055959 1.068843 -0.798985\n C 3.342933 -0.905032 0.657554\n N 3.147520 -2.298766 0.267293\n H 0.503721 0.527224 -0.761310\n H 0.623026 -0.302971 0.800067\n H 0.844588 -1.205097 -0.698285\n H 2.452700 1.770394 -1.365309\n H 4.125105 1.249513 -0.769734\n H 3.108505 -0.720009 1.720835\n H 4.397969 -0.658682 0.519350\n H 2.226575 -2.618461 0.541631\n H 3.811010 -2.888235 0.754154"
  },
  {
    "path": "test/qm7/0108.xyz",
    "content": "10\ncharge = 0\n C 1.047389 -0.004525 -0.088470\n C 2.543292 -0.065060 -0.052115\n C 3.249019 -1.033726 0.529806\n C 3.233107 1.011228 -0.698700\n N 3.755128 1.891514 -1.227536\n H 0.619284 -0.863648 0.427657\n H 0.685751 0.004720 -1.119693\n H 0.685763 0.910260 0.387642\n H 2.748255 -1.857547 1.024720\n H 4.331412 -1.027216 0.525888"
  },
  {
    "path": "test/qm7/0109.xyz",
    "content": "16\ncharge = 0\n C 1.054930 -0.069081 0.089990\n C 2.573056 -0.099553 -0.003737\n C 3.050059 -1.226575 -0.906858\n C 3.103867 1.252616 -0.467659\n N 4.557280 1.304176 -0.421449\n H 0.662417 -1.024897 0.445488\n H 0.610665 0.124007 -0.892034\n H 0.707118 0.711365 0.772294\n H 2.972345 -0.276472 1.005581\n H 2.620973 -1.119739 -1.908881\n H 2.744497 -2.201168 -0.517416\n H 4.136267 -1.213029 -1.004643\n H 2.618082 2.043121 0.127082\n H 2.794616 1.410452 -1.507714\n H 4.879009 1.298045 0.539188\n H 4.900720 2.158342 -0.840833"
  },
  {
    "path": "test/qm7/0110.xyz",
    "content": "16\ncharge = 0\n C 1.231961 0.023638 0.488498\n C 2.676777 0.502307 0.419648\n C 2.831773 1.518514 -0.714835\n C 3.605986 -0.681372 0.181327\n N 3.014370 1.069523 1.726753\n H 0.554306 0.860404 0.684126\n H 1.111607 -0.704509 1.292909\n H 0.927432 -0.438637 -0.453352\n H 3.862542 1.881152 -0.769619\n H 2.178707 2.381049 -0.551950\n H 2.577155 1.083697 -1.685799\n H 4.650509 -0.355997 0.153593\n H 3.500779 -1.413683 0.984084\n H 3.383253 -1.168371 -0.770895\n H 2.423128 1.870726 1.920904\n H 3.970017 1.409960 1.721300"
  },
  {
    "path": "test/qm7/0111.xyz",
    "content": "12\ncharge = 0\n C 0.970764 -0.096704 0.043028\n C 2.498153 -0.120059 -0.002274\n C 3.042833 -1.472499 -0.460375\n C 2.998650 0.949081 -0.863123\n N 3.387592 1.784327 -1.551392\n H 0.613304 -0.869810 0.725915\n H 0.553616 -0.292318 -0.946693\n H 0.597782 0.868942 0.386252\n H 2.882417 0.091094 1.002243\n H 2.688158 -1.709510 -1.465291\n H 2.698779 -2.254585 0.219167\n H 4.133341 -1.478559 -0.472658"
  },
  {
    "path": "test/qm7/0112.xyz",
    "content": "12\ncharge = 0\n C 0.942482 -0.098132 0.017256\n C 2.392899 -0.091403 -0.016049\n C 3.594945 -0.088010 -0.030094\n C 5.050283 -0.074193 -0.077064\n N 5.586271 1.219837 0.333477\n H 0.521735 -0.013631 -0.987887\n H 0.563288 0.736720 0.611991\n H 0.566011 -1.022530 0.462587\n H 5.361367 -0.385620 -1.087062\n H 5.434079 -0.834722 0.611785\n H 5.201231 1.951076 -0.251654\n H 6.591111 1.230127 0.207134"
  },
  {
    "path": "test/qm7/0113.xyz",
    "content": "8\ncharge = 0\n C 0.978822 -0.059910 -0.057523\n C 2.421692 -0.059779 -0.057546\n C 3.626794 -0.059804 -0.057537\n C 4.993633 -0.059910 -0.057496\n N 6.149002 -0.060023 -0.057460\n H 0.594324 0.448141 -0.945221\n H 0.594376 0.454776 0.826371\n H 0.594557 -1.082791 -0.053687"
  },
  {
    "path": "test/qm7/0114.xyz",
    "content": "16\ncharge = 0\n C 2.913928 -0.058851 1.373674\n C 2.570340 -0.050031 -0.105215\n C 3.115336 -1.249667 -0.872249\n C 2.566042 -1.288940 -2.293681\n N 4.572954 -1.245145 -0.805987\n H 2.539105 0.837640 1.873148\n H 3.993821 -0.111212 1.519032\n H 2.470774 -0.926160 1.871649\n H 2.959743 0.863520 -0.574595\n H 1.483773 -0.016100 -0.237360\n H 2.785092 -2.157148 -0.349795\n H 2.855564 -0.385802 -2.841350\n H 1.473884 -1.350665 -2.303389\n H 2.955864 -2.151518 -2.841049\n H 4.936508 -0.445758 -1.315223\n H 4.950483 -2.070275 -1.256210"
  },
  {
    "path": "test/qm7/0115.xyz",
    "content": "12\ncharge = 0\n C 0.857267 -0.032810 0.050782\n C 2.374734 -0.037183 0.044984\n C 2.945003 1.139356 0.839381\n C 4.398885 1.159194 0.850690\n N 5.548582 1.158264 0.847423\n H 0.462795 -0.876239 -0.518524\n H 0.460856 0.883502 -0.394833\n H 0.463592 -0.105324 1.068184\n H 2.751292 0.011382 -0.980063\n H 2.753993 -0.969619 0.471131\n H 2.596180 1.104065 1.876354\n H 2.593421 2.087912 0.421092"
  },
  {
    "path": "test/qm7/0116.xyz",
    "content": "16\ncharge = 0\n C 1.181302 0.217942 -0.851396\n C 2.625127 0.462357 -0.448542\n C 3.080033 -0.443331 0.679741\n N 4.465785 -0.212940 1.025358\n C 4.920616 -1.022957 2.132157\n H 0.876549 0.881497 -1.663425\n H 0.499829 0.386048 -0.012760\n H 1.035810 -0.810760 -1.192816\n H 2.747509 1.507950 -0.139665\n H 3.290625 0.314446 -1.304460\n H 2.980671 -1.490518 0.367494\n H 2.401907 -0.317935 1.545828\n H 4.599891 0.767815 1.239596\n H 4.906061 -2.077954 1.843358\n H 4.307933 -0.922837 3.044565\n H 5.951742 -0.765435 2.382768"
  },
  {
    "path": "test/qm7/0117.xyz",
    "content": "14\ncharge = 0\n C 1.073667 -0.018521 -0.108790\n C 2.578221 -0.131483 0.015657\n N 3.082553 0.760343 1.041910\n C 4.473044 1.138520 0.927224\n C 3.398789 2.104207 0.606460\n H 0.693992 -0.712489 -0.862097\n H 0.780402 0.992568 -0.402692\n H 0.593045 -0.244708 0.844978\n H 3.053830 0.072524 -0.960403\n H 2.856324 -1.151970 0.298061\n H 5.039669 0.734797 0.090734\n H 5.023537 1.216827 1.858636\n H 3.248243 2.341989 -0.444821\n H 3.150883 2.902295 1.297832"
  },
  {
    "path": "test/qm7/0118.xyz",
    "content": "16\ncharge = 0\n C 0.947260 -0.017577 -0.052319\n C 2.461480 -0.008758 -0.055288\n N 2.992077 -0.656029 1.125874\n C 4.437357 -0.735721 1.147298\n C 4.927601 -1.482111 2.370209\n H 0.551847 0.497570 -0.930313\n H 0.561432 0.473852 0.843174\n H 0.560182 -1.041040 -0.068137\n H 2.824000 1.025580 -0.061298\n H 2.833883 -0.469217 -0.988977\n H 2.601667 -1.589054 1.203313\n H 4.828689 0.288016 1.158897\n H 4.844903 -1.209050 0.234969\n H 4.570401 -1.001338 3.283194\n H 6.018870 -1.513879 2.397109\n H 4.567353 -2.515444 2.370575"
  },
  {
    "path": "test/qm7/0119.xyz",
    "content": "14\ncharge = 0\n C 0.906363 0.017332 -0.012711\n C 2.431335 -0.042213 -0.107729\n N 3.116505 0.424907 1.095760\n C 2.880760 -1.437831 -0.413902\n C 3.427653 -1.833899 -1.552282\n H 0.576601 1.033751 0.220943\n H 0.544474 -0.644874 0.780175\n H 0.434941 -0.288726 -0.949996\n H 2.754250 0.603909 -0.931748\n H 2.890655 -0.180821 1.877891\n H 2.786288 1.350518 1.344976\n H 2.710566 -2.166921 0.379256\n H 3.614670 -1.135932 -2.362681\n H 3.712529 -2.866491 -1.717772"
  },
  {
    "path": "test/qm7/0120.xyz",
    "content": "12\ncharge = 0\n C 1.029572 0.085517 0.032256\n C 2.559029 0.054474 0.090889\n N 3.121598 0.134702 1.435166\n C 3.068167 -1.139569 -0.579949\n C 3.450219 -2.135795 -1.129404\n H 0.658433 0.998938 0.504303\n H 0.611966 -0.774332 0.561184\n H 0.671051 0.059925 -0.999124\n H 2.939112 0.922454 -0.462423\n H 2.868965 -0.692183 1.964012\n H 2.729829 0.933957 1.919563\n H 3.802757 -3.013588 -1.617072"
  },
  {
    "path": "test/qm7/0121.xyz",
    "content": "16\ncharge = 0\n C 2.762503 0.189893 1.386587\n C 2.483276 0.153048 -0.103134\n N 2.988243 -1.036136 -0.762185\n C 2.481447 -1.135139 -2.109915\n C 4.429922 -1.111407 -0.751505\n H 2.248022 1.039194 1.841782\n H 3.825981 0.299510 1.608127\n H 2.406247 -0.725366 1.864638\n H 2.882774 1.070840 -0.579286\n H 1.400248 0.171960 -0.259885\n H 1.388983 -1.138795 -2.098678\n H 2.818993 -2.068516 -2.566601\n H 2.813107 -0.301870 -2.757935\n H 4.808936 -1.137279 0.270855\n H 4.905807 -0.259112 -1.273276\n H 4.751812 -2.030024 -1.246989"
  },
  {
    "path": "test/qm7/0122.xyz",
    "content": "14\ncharge = 0\n C 1.070412 0.012018 -0.053478\n N 2.501563 0.006760 0.035919\n C 3.161118 1.063559 0.806601\n C 4.197333 0.029930 1.271298\n C 3.150099 -1.015442 0.860718\n H 0.735206 0.882000 -0.624258\n H 0.578866 0.040400 0.936813\n H 0.725851 -0.882878 -0.578321\n H 2.543134 1.423293 1.646126\n H 3.501914 1.923719 0.223720\n H 4.501214 0.055518 2.316174\n H 5.078215 0.008572 0.630186\n H 2.528571 -1.324446 1.717652\n H 3.481604 -1.908323 0.323470"
  },
  {
    "path": "test/qm7/0123.xyz",
    "content": "14\ncharge = 0\n C 2.818952 1.209837 0.376009\n N 2.140037 -0.034610 0.083253\n C 2.820532 -1.190236 0.574162\n C 2.780679 -2.458960 -0.199749\n C 4.082766 -1.715632 -0.060702\n H 2.261869 2.042773 -0.057517\n H 3.856290 1.251459 0.008000\n H 2.847663 1.362379 1.458467\n H 1.969445 -0.124113 -0.909636\n H 2.760731 -1.283504 1.655330\n H 2.294058 -2.437355 -1.168724\n H 2.652396 -3.390725 0.336439\n H 4.451297 -1.194298 -0.936858\n H 4.855376 -2.139115 0.569825"
  },
  {
    "path": "test/qm7/0124.xyz",
    "content": "16\ncharge = 0\n C 2.827792 1.300989 -0.459636\n N 2.552074 -0.055397 -0.045138\n C 3.097867 -0.443865 1.246389\n C 2.557384 -1.815305 1.612217\n C 4.622762 -0.421171 1.327716\n H 2.334702 1.495357 -1.414661\n H 3.893709 1.552640 -0.575549\n H 2.403923 1.995055 0.272244\n H 2.859347 -0.710827 -0.754530\n H 2.707483 0.283284 1.970862\n H 2.912421 -2.569383 0.901315\n H 1.466588 -1.816581 1.588873\n H 2.890560 -2.119134 2.607184\n H 5.053544 -1.145619 0.628357\n H 4.965668 -0.683707 2.332018\n H 5.029779 0.563353 1.087850"
  },
  {
    "path": "test/qm7/0125.xyz",
    "content": "14\ncharge = 0\n C 1.450134 -0.490520 0.329969\n N 2.839548 -0.092375 0.304641\n C 3.173617 0.737434 -0.835576\n C 4.609951 1.140055 -0.802385\n C 5.470453 0.934785 -1.789326\n H 1.271634 -1.155906 1.176824\n H 1.111383 -1.000731 -0.587489\n H 0.819696 0.392937 0.466066\n H 3.437203 -0.909660 0.307859\n H 2.546722 1.637521 -0.777763\n H 2.944498 0.259728 -1.804919\n H 4.938394 1.622788 0.115357\n H 5.167555 0.444366 -2.709766\n H 6.503902 1.254077 -1.719192"
  },
  {
    "path": "test/qm7/0126.xyz",
    "content": "12\ncharge = 0\n C 0.987234 0.088763 0.008234\n N 2.427496 0.101599 -0.114345\n C 2.940864 -1.127209 -0.689002\n C 4.394843 -1.170549 -0.674900\n C 5.593377 -1.215331 -0.641427\n H 0.653621 1.005510 0.496896\n H 0.591334 -0.770932 0.575050\n H 0.535264 0.062950 -0.987577\n H 2.860329 0.255436 0.787274\n H 2.591902 -1.195779 -1.726585\n H 2.560498 -2.031239 -0.178485\n H 6.656829 -1.250628 -0.620530"
  },
  {
    "path": "test/qm7/0127.xyz",
    "content": "11\ncharge = 0\n C 0.932875 0.075944 0.122967\n N 2.376830 -0.013105 0.084203\n C 2.889050 -0.981993 1.026455\n C 4.347117 -1.016105 1.017212\n N 5.495883 -1.027227 1.031059\n H 0.601009 0.854594 -0.564648\n H 0.523356 0.296154 1.122173\n H 0.499356 -0.869444 -0.214514\n H 2.795385 0.891258 0.259625\n H 2.526055 -1.977346 0.746888\n H 2.565883 -0.812321 2.068871"
  },
  {
    "path": "test/qm7/0128.xyz",
    "content": "14\ncharge = 0\n N 1.059536 -0.078592 -0.015614\n C 2.492082 -0.015100 0.098679\n C 3.231547 1.049975 0.948930\n C 4.241515 -0.045682 1.337029\n C 3.183502 -1.094827 0.945364\n H 0.700999 0.669339 -0.596230\n H 0.623416 0.008732 0.894865\n H 2.912600 -0.023191 -0.912168\n H 2.617520 1.341100 1.806806\n H 3.598360 1.952021 0.454501\n H 4.614186 -0.056097 2.361526\n H 5.094977 -0.064104 0.655886\n H 2.557272 -1.358405 1.803202\n H 3.502588 -2.013357 0.450722"
  },
  {
    "path": "test/qm7/0129.xyz",
    "content": "14\ncharge = 0\n N 1.538153 0.007536 -0.680652\n C 1.834070 -0.220408 0.725389\n C 2.934773 -1.234754 0.926654\n C 2.992564 -2.482125 0.106257\n C 4.034813 -1.418098 -0.073532\n H 2.213772 0.637877 -1.092769\n H 0.630017 0.437734 -0.788373\n H 2.103381 0.700641 1.265560\n H 0.923221 -0.601427 1.199339\n H 3.230922 -1.337697 1.966347\n H 2.259064 -2.574881 -0.685043\n H 3.275324 -3.407299 0.592945\n H 3.992639 -0.848935 -0.994088\n H 5.036276 -1.602756 0.295155"
  },
  {
    "path": "test/qm7/0130.xyz",
    "content": "10\ncharge = 0\n N 0.988995 0.041176 0.015648\n C 2.140113 0.041495 0.027691\n C 3.571307 0.041910 0.035361\n C 4.312086 -0.698117 -1.051018\n C 4.311836 0.789098 -1.046290\n H 4.007981 0.038676 1.026772\n H 3.712490 -1.206184 -1.794384\n H 5.211631 -1.219598 -0.751339\n H 3.712383 1.301799 -1.786607\n H 5.211378 1.308834 -0.743534"
  },
  {
    "path": "test/qm7/0131.xyz",
    "content": "9\ncharge = 0\n N 1.010548 0.062538 -0.050227\n C 2.157751 -0.011930 0.006465\n C 3.591112 -0.081134 0.068694\n C 4.314114 -0.791376 -1.016884\n N 4.387171 0.652327 -0.915728\n H 3.996845 -0.081984 1.074573\n H 3.714580 -1.239145 -1.801913\n H 5.226122 -1.319717 -0.763144\n H 3.778357 1.094521 -1.597037"
  },
  {
    "path": "test/qm7/0132.xyz",
    "content": "14\ncharge = 0\n N 1.072338 0.040198 -0.046370\n C 2.525845 0.095392 -0.054461\n C 3.079480 -0.280663 1.313821\n C 4.569034 -0.355093 1.331115\n C 5.365528 0.388261 2.086412\n H 0.701536 0.254753 -0.963408\n H 0.698240 0.734636 0.589721\n H 2.936191 1.075212 -0.344532\n H 2.886413 -0.626263 -0.795152\n H 2.650870 -1.251075 1.590259\n H 2.738004 0.444158 2.061492\n H 5.016713 -1.081882 0.654066\n H 4.964986 1.125589 2.775870\n H 6.443903 0.285168 2.049555"
  },
  {
    "path": "test/qm7/0133.xyz",
    "content": "12\ncharge = 0\n N 0.892314 -0.010304 0.047029\n C 2.343784 -0.028441 0.088079\n C 2.893969 -0.385557 -1.291114\n C 4.345537 -0.396818 -1.331632\n C 5.546201 -0.398842 -1.340852\n H 0.514586 0.355595 0.911238\n H 0.525263 -0.948328 -0.061032\n H 2.769783 -0.721181 0.828349\n H 2.693055 0.972255 0.354733\n H 2.502738 0.328871 -2.021734\n H 2.518783 -1.371767 -1.589405\n H 6.610177 -0.400673 -1.357259"
  },
  {
    "path": "test/qm7/0134.xyz",
    "content": "9\ncharge = 0\n N 1.052693 0.071362 0.074156\n C 2.398653 0.021285 0.017159\n C 3.131502 -0.725810 -0.833257\n C 4.541136 -0.696901 -0.800348\n N 5.696145 -0.685483 -0.787350\n H 0.589285 0.656772 0.740548\n H 0.483194 -0.473978 -0.546592\n H 2.906655 0.654075 0.737464\n H 2.664117 -1.371811 -1.568600"
  },
  {
    "path": "test/qm7/0135.xyz",
    "content": "11\ncharge = 0\n C -1.231463 0.014820 -0.121048\n C -0.377535 -1.254514 0.058118\n C 1.013054 -0.684283 0.041764\n C 0.930626 0.630106 -0.111347\n O -0.324745 1.130440 -0.213300\n H -1.897538 0.198418 0.724498\n H -1.827748 -0.003773 -1.035681\n H -0.541388 -1.974748 -0.749392\n H -0.603962 -1.770833 0.996153\n H 1.925489 -1.251519 0.139564\n H 1.716309 1.371176 -0.167730"
  },
  {
    "path": "test/qm7/0136.xyz",
    "content": "9\ncharge = 0\n O -0.352980 -1.073772 -0.004264\n C -1.132471 0.030020 -0.002197\n C -0.371635 1.149255 0.001002\n C 0.983887 0.702455 0.000892\n C 0.930075 -0.649825 -0.002347\n H -2.195953 -0.141861 -0.003358\n H -0.728911 2.166577 0.003166\n H 1.876064 1.307940 0.002957\n H 1.682913 -1.420390 -0.003641"
  },
  {
    "path": "test/qm7/0137.xyz",
    "content": "13\ncharge = 0\n C -0.794888 -1.003483 -0.217499\n C -1.194768 0.390636 0.248899\n C 0.013168 1.209212 -0.178844\n O 1.134089 0.340905 -0.093789\n C 0.698044 -1.000862 0.071145\n H -0.975988 -1.110997 -1.290767\n H -1.324142 -1.805807 0.298776\n H -1.303162 0.410136 1.337077\n H -2.126189 0.748823 -0.192157\n H 0.191809 2.078881 0.459462\n H -0.096976 1.562200 -1.213160\n H 0.900359 -1.326038 1.100641\n H 1.268544 -1.642606 -0.605884"
  },
  {
    "path": "test/qm7/0138.xyz",
    "content": "11\ncharge = 0\n C -0.366758 1.161483 0.143836\n O -1.171949 -0.002635 0.220318\n C -0.367457 -1.165788 0.124297\n C 1.030287 -0.663011 -0.021413\n C 1.030684 0.660384 -0.010302\n H -0.496267 1.765468 1.053365\n H -0.685129 1.780404 -0.707271\n H -0.686195 -1.770140 -0.737081\n H -0.497333 -1.784882 1.023557\n H 1.891971 -1.310255 -0.119297\n H 1.892757 1.308663 -0.097309"
  },
  {
    "path": "test/qm7/0139.xyz",
    "content": "13\ncharge = 0\n C 1.006473 0.157747 -0.065291\n C 2.498680 -0.009701 -0.058834\n C 3.187620 -0.799146 -1.141980\n C 3.352848 0.677263 -1.078335\n O 4.620883 1.138534 -0.731554\n H 0.505922 -0.714501 0.364225\n H 0.632158 0.279405 -1.085330\n H 0.697991 1.036412 0.508443\n H 2.960135 -0.095976 0.920448\n H 2.584138 -1.216945 -1.939280\n H 4.051591 -1.387298 -0.859578\n H 2.840162 1.270970 -1.834288\n H 4.516490 1.938015 -0.208635"
  },
  {
    "path": "test/qm7/0140.xyz",
    "content": "13\ncharge = 0\n C 1.109548 -0.115351 0.108611\n C 2.600417 0.034609 -0.002223\n C 3.304934 1.108609 0.837218\n C 4.169676 -0.053343 1.325891\n O 3.320584 -1.011366 0.680691\n H 0.606564 0.718710 -0.388954\n H 0.801115 -0.136884 1.156413\n H 0.781582 -1.043070 -0.366336\n H 2.900538 0.064800 -1.058895\n H 2.664026 1.536722 1.609072\n H 3.807923 1.908179 0.295087\n H 4.224109 -0.216243 2.405797\n H 5.184184 -0.069353 0.910438"
  },
  {
    "path": "test/qm7/0141.xyz",
    "content": "13\ncharge = 0\n C 1.020015 0.593482 -0.189992\n C 2.218546 -0.298158 -0.031347\n C 2.567858 -0.686802 1.377059\n C 3.252477 -0.312599 -1.064404\n O 2.299986 -1.360968 -0.980104\n H 0.133839 0.118721 0.240097\n H 0.824085 0.793585 -1.244061\n H 1.174474 1.545494 0.324716\n H 1.724547 -1.197030 1.850530\n H 2.804902 0.196887 1.975402\n H 3.426589 -1.359026 1.390729\n H 4.271896 -0.588457 -0.802179\n H 3.154878 0.335470 -1.933056"
  },
  {
    "path": "test/qm7/0142.xyz",
    "content": "13\ncharge = 0\n C 0.943456 -0.078885 -0.015234\n C 2.452192 -0.085130 -0.034190\n C 3.195946 0.959928 0.809301\n O 3.959875 -0.052235 1.477685\n C 3.188114 -1.091369 0.861742\n H 0.543673 0.791231 -0.543040\n H 0.564744 -0.051219 1.010385\n H 0.536942 -0.971757 -0.497969\n H 2.823213 -0.112798 -1.061028\n H 2.553284 1.510795 1.507939\n H 3.834919 1.669286 0.275001\n H 2.541403 -1.600899 1.587490\n H 3.821551 -1.831957 0.364509"
  },
  {
    "path": "test/qm7/0143.xyz",
    "content": "13\ncharge = 0\n C 1.014904 -0.067758 -0.009810\n C 2.500390 0.079256 0.083001\n O 3.277307 -0.692892 -0.825862\n C 3.300641 0.724430 -0.954318\n C 4.603087 1.403253 -0.671951\n H 0.693094 -1.013548 0.433461\n H 0.690568 -0.051762 -1.051944\n H 0.513483 0.742728 0.525913\n H 2.908580 0.093545 1.094551\n H 2.762930 1.086452 -1.831736\n H 5.062181 0.995727 0.230628\n H 4.455649 2.477968 -0.535719\n H 5.299078 1.261890 -1.502723"
  },
  {
    "path": "test/qm7/0144.xyz",
    "content": "13\ncharge = 0\n C 0.799914 -0.024848 -0.101495\n C 2.298617 -0.037508 -0.013095\n O 2.800558 0.111215 1.285606\n C 3.101369 -0.871590 -0.964600\n C 3.117638 0.635123 -1.054754\n H 0.369190 -0.867651 0.449148\n H 0.466133 -0.100020 -1.138328\n H 0.402679 0.899423 0.325101\n H 2.584374 -0.685094 1.779891\n H 2.579513 -1.430225 -1.732597\n H 3.990851 -1.348306 -0.571825\n H 2.608179 1.110231 -1.884087\n H 4.012476 1.138659 -0.712374"
  },
  {
    "path": "test/qm7/0145.xyz",
    "content": "13\ncharge = 0\n C 0.924590 -0.008961 -0.161221\n C 2.409713 -0.229455 0.081307\n C 3.107425 1.024871 0.513123\n C 4.474974 1.339300 0.116507\n O 3.373591 1.986241 -0.500141\n H 0.435337 -0.929933 -0.484879\n H 0.768961 0.746740 -0.934152\n H 0.421702 0.333059 0.747549\n H 2.890521 -0.599063 -0.829646\n H 2.558122 -0.993188 0.853258\n H 2.741806 1.467703 1.440953\n H 5.016465 0.640702 -0.517967\n H 5.093192 1.972593 0.748410"
  },
  {
    "path": "test/qm7/0146.xyz",
    "content": "11\ncharge = 0\n C 2.528783 -1.170061 -0.180295\n C 2.138221 0.048155 0.163448\n C 3.025436 1.078685 0.748309\n C 4.389747 1.299777 0.283633\n O 3.348842 2.190961 -0.080941\n H 1.833270 -1.891922 -0.592577\n H 3.557783 -1.491472 -0.056979\n H 1.097586 0.340129 0.040357\n H 2.788454 1.367762 1.773034\n H 4.779390 0.689045 -0.526523\n H 5.131179 1.706051 0.967354"
  },
  {
    "path": "test/qm7/0147.xyz",
    "content": "9\ncharge = 0\n C 0.899710 0.099637 -0.079517\n C 2.098015 0.035404 -0.091254\n C 3.532534 -0.043704 -0.067271\n C 4.277738 -0.729022 -1.128064\n O 4.247371 0.680643 -1.061238\n H -0.163164 0.158579 -0.078021\n H 3.979312 -0.000084 0.923657\n H 3.723985 -1.169794 -1.952207\n H 5.231188 -1.191659 -0.885086"
  },
  {
    "path": "test/qm7/0148.xyz",
    "content": "15\ncharge = 0\n C 1.490550 0.170241 0.405700\n C 2.966865 0.012058 0.083077\n C 3.213641 -0.722394 -1.225600\n C 4.687295 -0.887921 -1.541557\n O 4.925134 -1.517314 -2.783435\n H 1.340855 0.701773 1.348191\n H 0.999157 -0.802970 0.491535\n H 0.974173 0.731135 -0.378115\n H 3.465593 -0.522396 0.899970\n H 3.439187 0.999940 0.035580\n H 2.734828 -0.188221 -2.053580\n H 2.741938 -1.713510 -1.179935\n H 5.185430 -1.431086 -0.724579\n H 5.166779 0.092359 -1.611805\n H 4.512284 -2.384384 -2.764046"
  },
  {
    "path": "test/qm7/0149.xyz",
    "content": "11\ncharge = 0\n C 1.737124 -0.225863 1.125977\n C 2.586094 -0.210292 0.109606\n C 3.246607 1.018485 -0.412239\n C 4.732851 0.900873 -0.614233\n O 5.373498 -0.100997 -0.461842\n H 1.278058 -1.147244 1.464177\n H 1.470842 0.680942 1.660806\n H 2.843631 -1.138196 -0.392704\n H 3.057736 1.886992 0.229681\n H 2.839988 1.298117 -1.397181\n H 5.224649 1.841983 -0.945948"
  },
  {
    "path": "test/qm7/0150.xyz",
    "content": "13\ncharge = 0\n C 0.998102 0.040723 0.036557\n C 2.486502 -0.004164 0.062178\n C 3.282555 0.237332 -0.973658\n C 4.771499 0.180189 -0.914599\n O 5.311836 -0.766611 -1.820304\n H 0.616185 0.791294 0.735963\n H 0.569999 -0.918353 0.344934\n H 0.621773 0.280304 -0.959517\n H 2.947017 -0.247557 1.019857\n H 2.851531 0.475639 -1.945159\n H 5.095646 -0.022841 0.115623\n H 5.205548 1.139499 -1.211630\n H 4.879928 -1.608153 -1.649855"
  },
  {
    "path": "test/qm7/0151.xyz",
    "content": "11\ncharge = 0\n C 1.019328 0.039716 -0.058986\n C 2.494777 0.043043 -0.208268\n C 3.229287 1.040676 -0.702856\n C 4.682391 0.919809 -0.797491\n O 5.416213 1.772663 -1.230913\n H 0.739411 -0.113052 0.988286\n H 0.578327 -0.791219 -0.618932\n H 0.572389 0.971368 -0.407305\n H 3.018663 -0.855598 0.118423\n H 2.785906 1.969509 -1.050355\n H 5.088897 -0.048805 -0.429502"
  },
  {
    "path": "test/qm7/0152.xyz",
    "content": "13\ncharge = 0\n C 0.937301 -0.051979 0.126684\n C 2.428621 -0.028183 0.028550\n C 3.090203 -0.321644 -1.086855\n C 3.168665 0.343078 1.281910\n O 2.907303 -0.546966 2.352662\n H 0.477441 -0.403840 -0.797430\n H 0.551704 0.949670 0.345470\n H 0.615584 -0.695033 0.949808\n H 2.574022 -0.590058 -2.002530\n H 4.174436 -0.292940 -1.122580\n H 2.837000 1.324018 1.636843\n H 4.244016 0.409591 1.074302\n H 3.186003 -1.424293 2.075655"
  },
  {
    "path": "test/qm7/0153.xyz",
    "content": "11\ncharge = 0\n C 1.043620 -0.080921 0.024535\n C 2.530891 -0.002759 0.068610\n C 3.239679 1.114272 0.234537\n C 3.284159 -1.263106 -0.083513\n O 2.773246 -2.342449 -0.240306\n H 0.588988 0.902394 0.146160\n H 0.673670 -0.745794 0.809079\n H 0.712788 -0.513472 -0.923028\n H 2.770890 2.084535 0.354186\n H 4.324649 1.082501 0.254782\n H 4.389019 -1.151592 -0.043951"
  },
  {
    "path": "test/qm7/0154.xyz",
    "content": "15\ncharge = 0\n C 1.005707 0.046854 -0.078082\n C 2.526146 -0.004203 -0.109524\n C 3.039191 -1.435597 -0.107651\n C 3.048618 0.770766 -1.311711\n O 4.457525 0.836952 -1.381186\n H 0.612387 -0.477881 0.795616\n H 0.583703 -0.432529 -0.967162\n H 0.635605 1.075199 -0.045918\n H 2.902978 0.500684 0.792560\n H 2.640368 -1.986102 -0.965944\n H 2.732531 -1.964219 0.798353\n H 4.128113 -1.463826 -0.171907\n H 2.609659 1.778987 -1.318836\n H 2.730527 0.273241 -2.233641\n H 4.773232 1.319975 -0.613166"
  },
  {
    "path": "test/qm7/0155.xyz",
    "content": "15\ncharge = 0\n C 1.180071 0.134953 0.222546\n C 2.505651 0.454404 -0.444738\n C 2.801770 -0.538727 -1.561393\n C 3.635576 0.468442 0.577009\n O 2.340277 1.760394 -0.995369\n H 0.372475 0.161162 -0.511690\n H 0.961030 0.871857 0.997784\n H 1.204877 -0.856263 0.679562\n H 3.743895 -0.290297 -2.060450\n H 2.003760 -0.517497 -2.306275\n H 2.889892 -1.556966 -1.174447\n H 4.586064 0.726839 0.099309\n H 3.431406 1.206941 1.354860\n H 3.756735 -0.509818 1.048838\n H 3.161523 2.006086 -1.430756"
  },
  {
    "path": "test/qm7/0156.xyz",
    "content": "13\ncharge = 0\n C 0.989469 0.096142 -0.008160\n C 2.515088 0.087569 -0.036130\n C 3.096198 1.031889 1.012171\n C 3.004630 -1.309221 0.234070\n O 3.663163 -1.975515 -0.514828\n H 0.613983 1.108829 -0.171109\n H 0.613073 -0.244481 0.961261\n H 0.569511 -0.550427 -0.781529\n H 2.873201 0.366141 -1.031027\n H 2.801061 0.727366 2.020950\n H 2.727143 2.047432 0.852329\n H 4.187153 1.056420 0.970575\n H 2.701136 -1.712145 1.230216"
  },
  {
    "path": "test/qm7/0157.xyz",
    "content": "11\ncharge = 0\n C 0.948727 -0.079108 0.067104\n C 2.398858 -0.097635 0.058717\n C 3.601776 -0.102486 0.062367\n C 5.059026 -0.124586 0.026176\n O 5.609344 0.602115 -1.054037\n H 0.567299 0.711558 -0.583835\n H 0.568067 0.106298 1.074578\n H 0.537326 -1.030097 -0.279910\n H 5.401784 -1.168866 0.014052\n H 5.461018 0.333114 0.933860\n H 5.146376 0.335794 -1.852853"
  },
  {
    "path": "test/qm7/0158.xyz",
    "content": "9\ncharge = 0\n C 0.948044 -0.084944 0.033320\n C 2.393220 -0.093915 0.007267\n C 3.597829 -0.114582 -0.038006\n C 5.035509 -0.106129 -0.032591\n O 5.723208 -0.585227 -0.898129\n H 0.561395 -1.107161 0.021338\n H 0.555079 0.429985 -0.847000\n H 0.569221 0.417537 0.925786\n H 5.486395 0.386955 0.850316"
  },
  {
    "path": "test/qm7/0159.xyz",
    "content": "15\ncharge = 0\n C 2.797436 0.750689 -1.280504\n C 2.417069 0.042233 0.007304\n C 2.986607 0.705232 1.254105\n C 2.506321 0.038580 2.529120\n O 4.404350 0.762839 1.211855\n H 2.411348 0.221742 -2.154613\n H 3.881995 0.825242 -1.377035\n H 2.393935 1.766916 -1.301462\n H 2.764321 -0.999735 -0.017767\n H 1.326776 -0.004995 0.104175\n H 2.676965 1.756642 1.262682\n H 2.796224 -1.017847 2.545032\n H 1.417779 0.084568 2.613538\n H 2.943038 0.526107 3.402451\n H 4.737626 -0.138925 1.250219"
  },
  {
    "path": "test/qm7/0160.xyz",
    "content": "13\ncharge = 0\n C 0.962497 -0.000245 0.105230\n C 2.449489 0.115944 -0.207396\n C 3.110280 1.356557 0.351118\n C 2.912857 1.646162 1.817250\n O 3.773864 2.082801 -0.347499\n H 0.545778 -0.897261 -0.356362\n H 0.409530 0.858784 -0.282460\n H 0.774237 -0.065700 1.178822\n H 2.628289 0.113593 -1.283852\n H 2.978624 -0.748215 0.214075\n H 3.028275 0.742798 2.421599\n H 1.895823 2.013785 1.983629\n H 3.619256 2.409706 2.137846"
  },
  {
    "path": "test/qm7/0161.xyz",
    "content": "13\ncharge = 0\n C 0.914817 -0.098062 0.135779\n C 2.423135 -0.056186 -0.038642\n C 2.855714 -0.427418 -1.443122\n C 4.335549 -0.403757 -1.675926\n O 5.158057 -0.119835 -0.848713\n H 0.626370 0.172488 1.153670\n H 0.517968 -1.097252 -0.065706\n H 0.415481 0.597261 -0.545142\n H 2.905972 -0.732548 0.672182\n H 2.804766 0.940751 0.198723\n H 2.403880 0.237244 -2.193415\n H 2.504853 -1.431627 -1.721202\n H 4.649257 -0.676879 -2.708386"
  },
  {
    "path": "test/qm7/0162.xyz",
    "content": "15\ncharge = 0\n C 0.849430 0.062425 0.008890\n C 2.368533 0.060958 -0.014669\n C 2.920618 0.828612 -1.192757\n O 4.323951 0.790095 -1.158582\n C 4.906527 1.484715 -2.224285\n H 0.467441 -0.495979 0.865605\n H 0.436549 -0.395471 -0.894236\n H 0.452990 1.079439 0.074440\n H 2.747734 -0.964345 -0.058016\n H 2.764095 0.501912 0.905117\n H 2.570068 1.873787 -1.164802\n H 2.553156 0.393714 -2.137160\n H 5.988838 1.403179 -2.120776\n H 4.627444 2.548131 -2.215055\n H 4.609117 1.061137 -3.194313"
  },
  {
    "path": "test/qm7/0163.xyz",
    "content": "15\ncharge = 0\n C 1.022079 0.099076 -0.097273\n C 2.528925 0.125721 -0.140111\n O 3.029957 -0.721431 0.862738\n C 4.434209 -0.757275 0.897328\n C 4.874285 -1.688844 1.998075\n H 0.608038 0.751134 -0.869573\n H 0.659566 0.440199 0.874259\n H 0.651188 -0.913896 -0.264564\n H 2.901684 1.150809 0.013569\n H 2.893231 -0.203469 -1.126163\n H 4.831511 0.256021 1.066930\n H 4.825168 -1.096363 -0.075062\n H 4.499956 -1.345255 2.964245\n H 5.964620 -1.733427 2.045384\n H 4.494186 -2.697009 1.822628"
  },
  {
    "path": "test/qm7/0164.xyz",
    "content": "11\ncharge = 0\n C 1.153505 0.071267 -0.380707\n C 2.453801 -0.071543 -0.182559\n O 3.104484 0.569958 0.819444\n C 4.438660 0.364714 0.948944\n C 5.150972 0.950333 1.897675\n H 0.679115 -0.460678 -1.192585\n H 0.550075 0.709499 0.251621\n H 3.078288 -0.707516 -0.805885\n H 4.874646 -0.313085 0.218541\n H 4.697179 1.621846 2.614926\n H 6.211775 0.755796 1.960975"
  },
  {
    "path": "test/qm7/0165.xyz",
    "content": "11\ncharge = 0\n C 0.913600 0.015468 0.164455\n C 2.415776 -0.022529 0.058534\n O 3.054175 -0.958468 0.486233\n C 3.123931 1.109434 -0.582652\n C 2.536177 2.188342 -1.088133\n H 0.573486 -0.891827 0.659377\n H 0.456221 0.084134 -0.825828\n H 0.586678 0.887489 0.736528\n H 4.203009 0.991250 -0.612159\n H 1.459960 2.320507 -1.066059\n H 3.113986 2.983400 -1.545187"
  },
  {
    "path": "test/qm7/0166.xyz",
    "content": "9\ncharge = 0\n C 1.018461 0.050205 -0.085542\n C 2.516467 -0.017209 -0.128530\n O 3.129405 -0.893006 -0.687434\n C 3.210802 1.061080 0.559631\n C 3.765744 1.959557 1.132787\n H 0.597791 -0.796126 -0.625774\n H 0.676790 0.989893 -0.527764\n H 0.676766 0.044700 0.952979\n H 4.276083 2.748006 1.635857"
  },
  {
    "path": "test/qm7/0167.xyz",
    "content": "13\ncharge = 0\n C 0.919417 0.029110 -0.023879\n C 2.422227 -0.181018 0.052486\n O 3.120219 1.035483 -0.176848\n C 2.829768 -0.799838 1.354635\n C 3.417014 -1.979822 1.480821\n H 0.654208 0.501631 -0.971710\n H 0.578873 0.676605 0.791306\n H 0.385588 -0.919904 0.060321\n H 2.738459 -0.839188 -0.762097\n H 2.832615 1.675594 0.481021\n H 2.607437 -0.210264 2.244904\n H 3.652491 -2.587375 0.612207\n H 3.685363 -2.384105 2.450032"
  },
  {
    "path": "test/qm7/0168.xyz",
    "content": "11\ncharge = 0\n C 0.891487 -0.064499 0.056280\n C 2.412811 -0.033556 0.007751\n O 2.907689 -0.371358 -1.274986\n C 2.932701 1.257576 0.461373\n C 3.339046 2.333553 0.805924\n H 0.539814 -1.041157 -0.279525\n H 0.473266 0.705785 -0.596024\n H 0.531313 0.116499 1.070858\n H 2.805345 -0.811319 0.670785\n H 2.743490 0.372829 -1.861957\n H 3.709737 3.281849 1.116631"
  },
  {
    "path": "test/qm7/0169.xyz",
    "content": "13\ncharge = 0\n C 1.073711 0.813643 1.160478\n C 2.040023 -0.045636 0.388454\n O 1.313932 -0.750651 -0.600937\n C 2.014843 -1.576639 -1.396459\n C 3.321583 -1.825054 -1.378888\n H 1.605774 1.371762 1.933673\n H 0.309605 0.200769 1.642144\n H 0.577131 1.527312 0.500508\n H 2.546305 -0.763325 1.046648\n H 2.813962 0.563835 -0.095467\n H 1.353885 -2.057622 -2.110231\n H 4.009856 -1.365309 -0.683370\n H 3.724889 -2.524776 -2.097444"
  },
  {
    "path": "test/qm7/0170.xyz",
    "content": "13\ncharge = 0\n C 2.557892 1.056056 -0.050423\n O 2.051456 -0.232770 -0.288428\n C 2.778600 -1.215086 0.364578\n C 2.764338 -2.566216 -0.244825\n C 4.026457 -1.743341 -0.273740\n H 1.931390 1.758357 -0.600721\n H 3.595273 1.150677 -0.395640\n H 2.522450 1.310420 1.017507\n H 2.759688 -1.139407 1.451765\n H 2.221136 -2.665047 -1.175994\n H 2.714699 -3.427125 0.409602\n H 4.303995 -1.310787 -1.227151\n H 4.856626 -2.034320 0.357981"
  },
  {
    "path": "test/qm7/0171.xyz",
    "content": "13\ncharge = 0\n C 1.106449 -0.017603 0.629411\n O 2.490034 0.076577 0.390130\n C 3.103623 -1.099086 0.113534\n C 4.404139 -1.187534 -0.134841\n C 5.095912 -2.471144 -0.441035\n H 0.749837 0.990782 0.835188\n H 0.892095 -0.654514 1.495619\n H 0.574629 -0.411660 -0.244552\n H 2.458025 -1.977359 0.107081\n H 4.993955 -0.275159 -0.113440\n H 4.398123 -3.311855 -0.432750\n H 5.885197 -2.686182 0.286784\n H 5.574481 -2.445175 -1.425530"
  },
  {
    "path": "test/qm7/0172.xyz",
    "content": "15\ncharge = 0\n C 2.707850 -1.048021 -0.498394\n O 2.593649 0.082832 0.318320\n C 3.060195 1.283137 -0.269754\n C 2.520143 2.415976 0.574930\n C 4.576553 1.321920 -0.364948\n H 2.205327 -1.869228 0.014108\n H 3.750975 -1.339048 -0.675839\n H 2.222008 -0.891289 -1.472355\n H 2.638031 1.358857 -1.285835\n H 2.912597 2.345651 1.592476\n H 1.431046 2.371409 0.624314\n H 2.812910 3.381851 0.157998\n H 5.017148 1.231614 0.631306\n H 4.905193 2.267225 -0.803147\n H 4.968376 0.516525 -0.989171"
  },
  {
    "path": "test/qm7/0173.xyz",
    "content": "13\ncharge = 0\n C 2.861817 1.041219 0.456663\n O 2.276505 0.205619 -0.510871\n C 3.094461 -0.641061 -1.177622\n C 2.313517 -1.446409 -2.158271\n C 4.411129 -0.747802 -0.992002\n H 2.055100 1.639602 0.877131\n H 3.611625 1.702246 0.008259\n H 3.335196 0.455438 1.252280\n H 1.537908 -2.020126 -1.644021\n H 2.960583 -2.132646 -2.702197\n H 1.810941 -0.788887 -2.872592\n H 4.959518 -0.153912 -0.274970\n H 4.970109 -1.460191 -1.581718"
  },
  {
    "path": "test/qm7/0174.xyz",
    "content": "13\ncharge = 0\n C 1.668598 0.625455 0.044401\n O 2.930531 0.082832 0.314690\n C 3.078095 -1.212273 -0.213013\n C 4.466580 -1.689379 0.033875\n C 4.767779 -2.863370 0.567143\n H 1.640735 1.625693 0.477072\n H 0.864454 0.023206 0.490500\n H 1.483976 0.699456 -1.036995\n H 2.880365 -1.191289 -1.298908\n H 2.348955 -1.903430 0.236722\n H 5.255544 -1.007177 -0.273273\n H 3.994651 -3.553228 0.891649\n H 5.795647 -3.181496 0.696226"
  },
  {
    "path": "test/qm7/0175.xyz",
    "content": "11\ncharge = 0\n C 1.106109 0.063741 -0.012186\n O 2.508341 0.040033 -0.023466\n C 2.999811 -1.168256 -0.543948\n C 4.452562 -1.166955 -0.543919\n C 5.651250 -1.191920 -0.555102\n H 0.801594 1.024634 0.401376\n H 0.693221 -0.741025 0.612211\n H 0.691943 -0.036638 -1.025294\n H 2.637320 -1.320867 -1.572979\n H 2.637922 -2.020822 0.052508\n H 6.715449 -1.206866 -0.561920"
  },
  {
    "path": "test/qm7/0176.xyz",
    "content": "13\ncharge = 0\n O 1.058446 -0.001370 0.056908\n C 2.459308 0.060527 0.084109\n C 3.158881 1.129361 0.945372\n C 4.172821 0.041999 1.352793\n C 3.131187 -1.015680 0.935992\n H 0.729032 0.678029 -0.536734\n H 2.872748 0.058354 -0.933752\n H 2.513720 1.399908 1.784547\n H 3.525416 2.036295 0.460773\n H 4.516691 0.033110 2.386834\n H 5.044459 0.033483 0.695378\n H 2.476494 -1.274062 1.771456\n H 3.467997 -1.929842 0.445825"
  },
  {
    "path": "test/qm7/0177.xyz",
    "content": "11\ncharge = 0\n O 1.250238 -0.001421 0.732352\n C 2.373518 -0.001013 0.332122\n C 3.367053 1.101944 -0.021980\n C 4.391265 -0.000281 -0.387769\n C 3.367697 -1.103249 -0.022420\n H 3.627754 1.740865 0.824985\n H 3.033045 1.741777 -0.842089\n H 5.287605 -0.000143 0.231000\n H 4.692681 0.000016 -1.434409\n H 3.628772 -1.742354 0.824291\n H 3.034063 -1.742952 -0.842783"
  },
  {
    "path": "test/qm7/0178.xyz",
    "content": "13\ncharge = 0\n O 2.276988 0.719663 -1.030077\n C 2.484152 -0.113658 0.095144\n C 3.169589 -1.364478 -0.347596\n C 2.972666 -2.622351 0.441708\n C 2.361988 -2.486058 -0.919339\n H 1.911816 1.554068 -0.727408\n H 1.527559 -0.377806 0.570973\n H 3.098254 0.399547 0.849066\n H 4.153362 -1.206751 -0.777331\n H 2.311493 -2.581963 1.299663\n H 3.819484 -3.285703 0.563421\n H 1.289744 -2.343947 -0.983053\n H 2.787316 -3.059382 -1.733152"
  },
  {
    "path": "test/qm7/0179.xyz",
    "content": "11\ncharge = 0\n O 1.178022 -0.686444 0.024815\n C 2.214683 -0.079428 0.048701\n C 2.942495 0.310730 1.263460\n C 4.452629 0.340573 1.187185\n C 3.704697 1.616178 1.224808\n H 2.710409 0.239496 -0.899127\n H 2.480919 0.012460 2.196372\n H 4.906476 0.041222 0.249756\n H 4.984518 0.017731 2.072280\n H 3.641996 2.199479 0.313631\n H 3.706167 2.199113 2.136320"
  },
  {
    "path": "test/qm7/0180.xyz",
    "content": "9\ncharge = 0\n O 1.118037 0.363614 0.277040\n C 2.156534 -0.167288 0.013068\n C 2.968039 0.162869 -1.227587\n C 4.396765 0.086186 -0.994781\n C 5.570643 0.015920 -0.757578\n H 2.588739 -0.958728 0.659122\n H 2.663472 1.147151 -1.591223\n H 2.677653 -0.568539 -1.994405\n H 6.615018 -0.041186 -0.559557"
  },
  {
    "path": "test/qm7/0181.xyz",
    "content": "13\ncharge = 0\n O 2.882577 -0.327505 1.319750\n C 2.392523 0.158472 0.085050\n C 2.901321 -0.749404 -1.019141\n C 4.387175 -0.724462 -1.160116\n C 5.035194 -0.434839 -2.279923\n H 2.630841 0.284585 2.014175\n H 2.735302 1.186246 -0.096758\n H 1.293802 0.160899 0.075410\n H 2.429095 -0.458767 -1.962405\n H 2.569133 -1.768717 -0.787345\n H 4.949539 -0.959105 -0.259940\n H 4.505159 -0.194961 -3.197288\n H 6.118259 -0.430841 -2.324560"
  },
  {
    "path": "test/qm7/0182.xyz",
    "content": "11\ncharge = 0\n O 0.910798 -0.036180 -0.006884\n C 2.318877 0.002326 -0.084746\n C 2.854008 -0.626284 1.191768\n C 4.305064 -0.644425 1.228776\n C 5.505420 -0.648498 1.236680\n H 0.547413 0.356250 -0.803500\n H 2.689917 1.031825 -0.166782\n H 2.690104 -0.560149 -0.950822\n H 2.464935 -1.646045 1.273383\n H 2.464830 -0.069365 2.049863\n H 6.569424 -0.656623 1.252963"
  },
  {
    "path": "test/qm7/0183.xyz",
    "content": "10\ncharge = 0\n C -1.265557 -0.004366 -0.126451\n C -0.399409 -1.246904 0.062554\n C 0.955248 -0.613196 0.042676\n N 0.945840 0.644921 -0.108885\n O -0.343289 1.103397 -0.217991\n H -1.932972 0.184513 0.716766\n H -1.852601 -0.028302 -1.046820\n H -0.512385 -1.980180 -0.740308\n H -0.586314 -1.766270 1.006205\n H 1.904150 -1.123412 0.144063"
  },
  {
    "path": "test/qm7/0184.xyz",
    "content": "8\ncharge = 0\n O -0.373263 -1.051375 -0.002117\n C -1.144190 0.036446 -0.001966\n C -0.381450 1.152750 0.000498\n C 0.934953 0.632131 0.001832\n N 0.945043 -0.670169 0.000295\n H -2.208936 -0.136344 -0.003753\n H -0.700946 2.180710 0.001249\n H 1.875379 1.163862 0.003862"
  },
  {
    "path": "test/qm7/0185.xyz",
    "content": "8\ncharge = 0\n O -0.351892 -1.081810 -0.004002\n C -1.141467 0.023586 -0.002059\n C -0.336284 1.105212 0.000724\n N 0.980464 0.686569 0.000545\n C 0.901987 -0.596467 -0.002254\n H -2.205768 -0.136023 -0.002996\n H -0.605128 2.149086 0.002824\n H 1.704889 -1.317142 -0.003362"
  },
  {
    "path": "test/qm7/0186.xyz",
    "content": "12\ncharge = 0\n C 1.061551 0.042745 0.025422\n C 2.563409 0.064268 0.044782\n C 3.308635 1.028095 0.911967\n N 3.144290 -0.776792 -0.711949\n O 4.529034 -0.682053 -0.626713\n H 0.651236 0.793380 0.700787\n H 0.681636 -0.934840 0.329295\n H 0.681632 0.242012 -0.978720\n H 2.629779 1.660994 1.481415\n H 3.962827 1.659045 0.304375\n H 3.962838 0.490298 1.603361\n H 4.822032 -1.362053 -1.238532"
  },
  {
    "path": "test/qm7/0187.xyz",
    "content": "12\ncharge = 0\n C 1.043277 0.172023 0.067242\n C 2.546741 -0.081063 0.039575\n C 2.946745 -1.212823 0.919207\n N 3.519238 -2.230287 0.431492\n O 3.805385 -3.176901 1.402692\n H 0.783546 1.031696 -0.553804\n H 0.692718 0.376700 1.082233\n H 0.494614 -0.695040 -0.306691\n H 3.071563 0.822563 0.372148\n H 2.885846 -0.295865 -0.976146\n H 2.730915 -1.164224 1.990006\n H 4.229192 -3.878578 0.901245"
  },
  {
    "path": "test/qm7/0188.xyz",
    "content": "12\ncharge = 0\n C 0.892347 -0.383001 -0.042137\n C 2.227866 0.331567 -0.077596\n C 2.516047 0.964092 -1.426081\n N 3.495051 1.905575 -1.417594\n O 1.935802 0.648243 -2.442444\n H 0.749717 -0.887224 0.915556\n H 0.833482 -1.122601 -0.840617\n H 0.068481 0.318099 -0.186764\n H 3.043369 -0.373366 0.123754\n H 2.287901 1.096332 0.703748\n H 3.989575 2.153203 -0.581174\n H 3.771980 2.316692 -2.291850"
  },
  {
    "path": "test/qm7/0189.xyz",
    "content": "10\ncharge = 0\n C 0.896790 -0.037900 0.189158\n C 2.207481 -0.106073 -0.014364\n N 2.820212 -0.241476 -1.246809\n C 4.166729 -0.309927 -1.438385\n O 4.694645 -0.428197 -2.514639\n H 0.510260 0.068082 1.192357\n H 0.182411 -0.084947 -0.624792\n H 2.908013 -0.057253 0.813274\n H 2.251159 -0.295764 -2.079790\n H 4.730509 -0.245125 -0.489120"
  },
  {
    "path": "test/qm7/0190.xyz",
    "content": "14\ncharge = 0\n C 0.874820 -0.029908 0.051688\n C 2.390331 -0.135060 0.028144\n N 3.093786 1.140570 0.149189\n C 2.913171 -1.038943 1.136669\n O 4.312714 -1.106167 1.116037\n H 0.512187 0.604657 -0.760556\n H 0.531318 0.403800 0.996340\n H 0.405371 -1.011957 -0.054448\n H 2.710320 -0.574701 -0.923230\n H 2.694520 1.696964 0.897775\n H 3.023018 1.684772 -0.700346\n H 2.522344 -2.053005 1.015371\n H 2.546899 -0.659695 2.106909\n H 4.592782 -0.209707 0.877247"
  },
  {
    "path": "test/qm7/0191.xyz",
    "content": "12\ncharge = 0\n C 0.963626 -0.107906 -0.082840\n C 2.459992 0.147935 -0.056705\n N 2.845813 1.321580 -0.808082\n C 3.222438 2.481402 -0.227098\n O 3.318485 2.671820 0.963537\n H 0.720330 -1.003485 0.493607\n H 0.602318 -0.259915 -1.103530\n H 0.421599 0.735348 0.349277\n H 3.003207 -0.718091 -0.447351\n H 2.800852 0.316678 0.965364\n H 2.769003 1.307471 -1.810980\n H 3.449737 3.265553 -0.974400"
  },
  {
    "path": "test/qm7/0192.xyz",
    "content": "14\ncharge = 0\n C 0.962863 -0.028740 -0.080928\n C 2.471713 0.023268 -0.084898\n O 2.919102 0.153676 -1.413535\n C 3.015796 1.177488 0.745496\n N 4.459304 1.255540 0.559235\n H 0.611654 -0.859407 -0.695090\n H 0.551557 0.896065 -0.493227\n H 0.578915 -0.164026 0.933326\n H 2.860680 -0.917102 0.346332\n H 3.819598 0.503376 -1.335948\n H 2.703971 1.062743 1.793229\n H 2.576035 2.105585 0.367388\n H 4.938862 0.559752 1.116915\n H 4.823029 2.160552 0.822703"
  },
  {
    "path": "test/qm7/0193.xyz",
    "content": "12\ncharge = 0\n C 0.957244 0.358665 0.170415\n C 2.446942 0.138033 0.154113\n O 2.669809 -1.257133 -0.010943\n N 4.014445 -1.514829 -0.032626\n C 4.263329 -2.746355 -0.177981\n H 0.742038 1.421774 0.295882\n H 0.490960 -0.185522 0.994009\n H 0.502807 0.024386 -0.764258\n H 2.911151 0.468061 1.089341\n H 2.923012 0.678202 -0.670893\n H 5.308282 -3.029809 -0.204796\n H 3.481092 -3.498364 -0.273061"
  },
  {
    "path": "test/qm7/0194.xyz",
    "content": "14\ncharge = 0\n C 3.492573 1.566642 -1.015462\n N 3.781025 0.318822 -0.338107\n C 3.581281 -0.868830 -1.151985\n C 4.800266 -1.103020 -2.028826\n O 5.968879 -1.119044 -1.250443\n H 3.616287 2.398823 -0.320267\n H 2.475564 1.611995 -1.436101\n H 4.196949 1.721633 -1.835756\n H 3.243247 0.253548 0.513724\n H 2.674011 -0.812393 -1.776065\n H 3.472914 -1.723235 -0.478199\n H 4.859377 -0.329654 -2.809954\n H 4.713308 -2.067913 -2.535538\n H 5.812120 -0.453975 -0.564122"
  },
  {
    "path": "test/qm7/0195.xyz",
    "content": "12\ncharge = 0\n C 1.065581 0.082702 -0.018213\n N 2.512609 0.058667 -0.046739\n C 3.243560 -0.745305 -1.002511\n C 3.222995 0.796111 0.829900\n O 4.433671 0.836060 0.877197\n H 0.683473 -0.573474 -0.798041\n H 0.671772 1.085820 -0.205093\n H 0.671760 -0.272904 0.938189\n H 2.539694 -1.280045 -1.638042\n H 3.885996 -1.467054 -0.492275\n H 3.885840 -0.118996 -1.626373\n H 2.579058 1.376138 1.519291"
  },
  {
    "path": "test/qm7/0196.xyz",
    "content": "12\ncharge = 0\n C 0.807882 0.084527 -0.027551\n N 2.249464 0.106561 -0.014752\n C 3.069010 1.047072 0.521967\n C 2.429241 2.233715 1.198854\n O 4.278142 0.935363 0.458349\n H 0.482712 -0.818797 -0.543011\n H 0.383952 0.938957 -0.562832\n H 0.383710 0.058512 0.980265\n H 2.745760 -0.654630 -0.448987\n H 1.340606 2.230684 1.197072\n H 2.786844 3.137806 0.703706\n H 2.786777 2.267631 2.229120"
  },
  {
    "path": "test/qm7/0197.xyz",
    "content": "12\ncharge = 0\n C 0.869862 0.017630 0.092444\n N 2.313945 -0.084564 0.088240\n C 2.800782 -1.376906 -0.326135\n C 4.288927 -1.353825 -0.561520\n O 5.012419 -2.297717 -0.406589\n H 0.573820 1.003364 0.455529\n H 0.366736 -0.743523 0.709530\n H 0.495998 -0.083849 -0.930010\n H 2.676004 0.142494 1.005810\n H 2.349867 -1.615361 -1.300395\n H 2.558901 -2.215830 0.344888\n H 4.676751 -0.373102 -0.913182"
  },
  {
    "path": "test/qm7/0198.xyz",
    "content": "14\ncharge = 0\n C 2.941943 -0.813679 0.173752\n O 3.847327 0.248356 0.071423\n C 3.245552 1.430164 -0.399754\n C 4.315815 2.479291 -0.560374\n N 5.255989 2.077772 -1.591797\n H 3.489141 -1.682129 0.541933\n H 2.496841 -1.059777 -0.800406\n H 2.128273 -0.583658 0.876346\n H 2.478260 1.775241 0.310312\n H 2.760071 1.245253 -1.369682\n H 4.775756 2.653641 0.425108\n H 3.832700 3.413509 -0.863451\n H 5.669892 1.189747 -1.334695\n H 6.009041 2.748468 -1.672915"
  },
  {
    "path": "test/qm7/0199.xyz",
    "content": "12\ncharge = 0\n C 1.520597 0.412199 0.463112\n O 2.908850 0.276653 0.251647\n N 3.228011 -1.062396 0.167892\n C 4.467587 -1.241740 -0.022435\n C 5.012334 -2.617133 -0.140844\n H 1.332267 1.484321 0.519900\n H 1.215954 -0.066075 1.398480\n H 0.951823 -0.019031 -0.365741\n H 5.138662 -0.383322 -0.099799\n H 4.214186 -3.352352 -0.041141\n H 5.765838 -2.802327 0.630755\n H 5.505702 -2.755679 -1.107706"
  },
  {
    "path": "test/qm7/0200.xyz",
    "content": "12\ncharge = 0\n N 1.058286 -0.026895 0.187971\n C 2.472467 -0.233991 0.088314\n C 3.138999 -0.976845 -1.050703\n C 3.264105 0.504560 -0.933997\n O 4.525094 1.003575 -0.625010\n H 0.572141 -0.901900 0.342721\n H 0.688116 0.374658 -0.663913\n H 2.966861 -0.340045 1.049171\n H 2.514371 -1.371825 -1.843313\n H 4.025634 -1.555068 -0.820797\n H 2.696920 1.102633 -1.648485\n H 4.413306 1.767553 -0.052259"
  },
  {
    "path": "test/qm7/0201.xyz",
    "content": "12\ncharge = 0\n N 0.973619 0.052405 0.011955\n C 2.406761 0.106407 0.016550\n C 3.205002 1.118844 0.864038\n O 4.018986 0.070043 1.400860\n C 3.137150 -0.930711 0.873799\n H 0.571254 0.757423 -0.591187\n H 0.594778 0.183460 0.942115\n H 2.758062 0.090227 -1.017091\n H 2.595675 1.601687 1.641347\n H 3.797920 1.877418 0.344211\n H 2.496883 -1.362657 1.654642\n H 3.674902 -1.733524 0.363062"
  },
  {
    "path": "test/qm7/0202.xyz",
    "content": "12\ncharge = 0\n N 0.935839 -0.310892 0.044641\n C 2.313077 0.143383 0.126962\n C 2.764355 0.628341 -1.215085\n C 4.143593 0.485320 -1.663020\n O 3.132926 -0.382294 -2.148713\n H 0.599187 -0.609813 0.950546\n H 0.874926 -1.108823 -0.576675\n H 3.025559 -0.621070 0.473817\n H 2.361221 0.979818 0.832700\n H 2.156599 1.422174 -1.646879\n H 4.874559 0.021891 -1.003891\n H 4.547570 1.183554 -2.391802"
  },
  {
    "path": "test/qm7/0203.xyz",
    "content": "14\ncharge = 0\n N 3.246323 1.408002 0.287509\n C 2.676447 0.070886 0.109512\n C 3.223159 -0.595463 -1.142982\n C 4.728808 -0.807360 -1.106228\n O 5.457557 0.394745 -1.123036\n H 3.002943 1.789275 1.192635\n H 2.880895 2.043767 -0.412230\n H 1.577485 0.076318 0.077569\n H 2.963785 -0.525563 0.981825\n H 2.967848 0.004161 -2.025223\n H 2.727763 -1.564808 -1.265782\n H 5.042885 -1.384302 -1.981082\n H 4.981523 -1.410305 -0.217544\n H 5.011889 0.980337 -0.487446"
  },
  {
    "path": "test/qm7/0204.xyz",
    "content": "10\ncharge = 0\n N 1.038758 0.016704 -0.130175\n C 2.380019 0.075829 -0.035293\n C 3.103684 0.536822 1.006570\n C 4.542014 0.521959 0.927644\n O 5.303520 0.904738 1.788218\n H 0.592526 -0.344503 -0.950494\n H 0.452532 0.333951 0.620290\n H 2.909485 -0.295848 -0.909818\n H 2.640573 0.921749 1.909627\n H 4.939980 0.111789 -0.031178"
  },
  {
    "path": "test/qm7/0205.xyz",
    "content": "10\ncharge = 0\n N 1.035337 -0.100596 -0.358947\n C 2.254999 0.029513 0.224231\n O 2.760331 1.111795 0.439727\n C 2.911419 -1.261905 0.571908\n C 4.105177 -1.277408 1.146193\n H 0.538670 0.733590 -0.618608\n H 0.618870 -0.995202 -0.536610\n H 2.388314 -2.186502 0.343433\n H 4.606422 -0.340317 1.363822\n H 4.601452 -2.203967 1.407861"
  },
  {
    "path": "test/qm7/0206.xyz",
    "content": "8\ncharge = 0\n N 0.950955 -0.010734 -0.055452\n C 2.301701 -0.075212 0.010200\n O 2.909956 -0.808659 0.756508\n C 2.979060 0.830077 -0.911079\n C 3.569861 1.562144 -1.656041\n H 0.413777 -0.606435 0.550720\n H 0.485800 0.612418 -0.689572\n H 4.108391 2.206502 -2.311384"
  },
  {
    "path": "test/qm7/0207.xyz",
    "content": "10\ncharge = 0\n O 1.135018 -0.055438 0.463310\n C 2.273214 0.029873 0.100176\n C 3.279564 1.168295 -0.133486\n C 4.267535 0.056702 -0.546676\n N 3.200456 -0.898284 -0.277961\n H 3.539855 1.720744 0.768697\n H 2.989312 1.860606 -0.922999\n H 5.138873 -0.053302 0.103105\n H 4.587233 0.086310 -1.590934\n H 3.150339 -1.902597 -0.344532"
  },
  {
    "path": "test/qm7/0208.xyz",
    "content": "12\ncharge = 0\n O 1.008017 -0.062389 0.165107\n C 2.405314 -0.015556 0.115679\n C 3.153636 1.018577 0.978255\n N 4.098134 -0.049672 1.346642\n C 3.106359 -1.072273 0.969110\n H 0.651164 0.527381 -0.502925\n H 2.773287 -0.020893 -0.915791\n H 2.503709 1.354173 1.797043\n H 3.604760 1.885411 0.487189\n H 4.385736 -0.060727 2.316065\n H 2.440653 -1.384003 1.784358\n H 3.513532 -1.955719 0.471559"
  },
  {
    "path": "test/qm7/0209.xyz",
    "content": "10\ncharge = 0\n O 1.177657 -0.070652 0.352222\n C 2.343058 -0.070204 0.114655\n C 3.403293 1.002170 -0.111920\n N 4.330091 -0.069209 -0.530618\n C 3.403694 -1.141742 -0.113991\n H 3.660004 1.521099 0.820336\n H 3.179966 1.746014 -0.881769\n H 5.211202 -0.069521 -0.036990\n H 3.660599 -1.662373 0.817261\n H 3.180646 -1.884182 -0.885276"
  },
  {
    "path": "test/qm7/0210.xyz",
    "content": "12\ncharge = 0\n O 3.352415 0.063515 0.983957\n C 2.360905 -0.164389 0.002352\n C 2.847411 0.369979 -1.304702\n C 1.869215 0.921891 -2.261300\n N 2.804447 1.801010 -1.570415\n H 3.080332 -0.362300 1.799878\n H 1.417786 0.338757 0.267404\n H 2.148826 -1.238175 -0.100160\n H 3.738280 -0.118914 -1.689506\n H 0.824261 0.930926 -1.964197\n H 2.037074 0.816281 -3.327242\n H 2.346368 2.282708 -0.803268"
  },
  {
    "path": "test/qm7/0211.xyz",
    "content": "10\ncharge = 0\n O 2.111202 -0.074347 -1.193786\n C 2.259144 -0.063596 0.002123\n C 3.130302 -1.021198 0.717549\n C 2.878468 -2.466107 0.432450\n N 4.058035 -1.812868 -0.074676\n H 1.734432 0.680246 0.634562\n H 3.466359 -0.729108 1.706992\n H 2.069123 -2.692353 -0.254606\n H 3.040762 -3.181950 1.230583\n H 3.911075 -1.563309 -1.051482"
  },
  {
    "path": "test/qm7/0212.xyz",
    "content": "10\ncharge = 0\n O 1.713318 -0.592156 0.441030\n C 2.284071 0.277711 -0.135823\n N 2.958971 1.339198 0.513270\n C 4.130485 1.806166 -0.245706\n C 2.900021 2.593203 -0.255831\n H 2.326681 0.315784 -1.251277\n H 4.387406 1.265034 -1.153202\n H 4.968861 2.088348 0.378622\n H 2.311637 2.592465 -1.170247\n H 2.796939 3.477157 0.360842"
  },
  {
    "path": "test/qm7/0213.xyz",
    "content": "10\ncharge = 0\n O 0.972023 -0.047045 0.143870\n N 2.337843 0.113491 0.195436\n C 2.941238 -1.006683 0.246380\n C 4.384574 -1.036566 0.305568\n C 5.086810 -2.166760 0.360750\n H 0.644942 0.856414 0.109247\n H 2.379100 -1.942619 0.245725\n H 4.880151 -0.070522 0.302806\n H 4.599097 -3.136148 0.363911\n H 6.168620 -2.159053 0.404406"
  },
  {
    "path": "test/qm7/0214.xyz",
    "content": "8\ncharge = 0\n O 0.855392 0.004599 -0.173647\n N 2.209970 -0.035201 0.027465\n C 2.842237 0.179665 -1.058484\n C 4.257823 0.182016 -1.070393\n C 5.456781 0.198195 -1.152171\n H 0.496273 -0.168608 0.701750\n H 2.306831 0.364144 -1.990827\n H 6.519873 0.208802 -1.205792"
  },
  {
    "path": "test/qm7/0215.xyz",
    "content": "9\ncharge = 0\n S -0.467586 -1.426669 -0.003804\n C -1.266643 0.079414 -0.001703\n C -0.378436 1.114202 0.000393\n C 0.967750 0.671851 0.000286\n C 1.069059 -0.688088 -0.001889\n H -2.344961 0.124524 -0.002123\n H -0.676005 2.154478 0.001958\n H 1.824358 1.332869 0.001758\n H 1.963964 -1.291372 -0.002465"
  },
  {
    "path": "test/qm7/0216.xyz",
    "content": "8\ncharge = 0\n S -0.347830 -1.376561 -0.001464\n C -1.243940 0.059354 -0.001931\n C -0.377829 1.116997 0.000064\n C 0.955063 0.648492 0.001821\n N 1.119959 -0.654831 0.001259\n H -2.323933 0.075393 -0.003583\n H -0.670329 2.157615 0.000268\n H 1.835548 1.281632 0.003574"
  },
  {
    "path": "test/qm7/0217.xyz",
    "content": "8\ncharge = 0\n S -0.469634 -1.440663 -0.003200\n C -1.269506 0.065243 -0.001515\n C -0.347745 1.066813 -0.000201\n N 0.957055 0.672526 -0.000493\n C 1.036867 -0.621225 -0.002013\n H -2.345629 0.138014 -0.001574\n H -0.584344 2.122619 0.001021\n H 1.969526 -1.169837 -0.002535"
  },
  {
    "path": "test/qm7/0218.xyz",
    "content": "16\ncharge = 0\n C 0.277420 0.825475 -0.223249\n C -0.706313 -0.216486 0.216016\n C 0.721728 -0.593034 -0.041863\n C 1.617998 -1.017187 1.072266\n C 2.985568 -0.424083 1.232183\n C 1.918859 -0.135540 2.244725\n H 0.585135 1.566034 0.504794\n H 0.204751 1.205521 -1.234640\n H -1.466144 -0.539956 -0.484597\n H -1.027011 -0.189229 1.250687\n H 0.897913 -1.135428 -0.966738\n H 1.541623 -2.075217 1.307562\n H 3.254566 0.377667 0.554709\n H 3.806000 -1.072347 1.514103\n H 1.502612 0.864173 2.266518\n H 1.996897 -0.601674 3.219024"
  },
  {
    "path": "test/qm7/0219.xyz",
    "content": "16\ncharge = 0\n C 0.627275 -0.503178 0.861121\n C 0.028635 -0.489538 -0.562610\n C 1.189147 0.464384 -0.921500\n C 0.959060 0.966428 0.520920\n C -0.434092 1.590602 0.420591\n C -1.142554 0.481974 -0.404448\n H 1.520610 -1.126095 0.931045\n H -0.043036 -0.700824 1.702293\n H -0.154522 -1.408649 -1.119213\n H 2.139668 -0.060056 -1.033008\n H 1.043305 1.169889 -1.744267\n H 1.720609 1.525629 1.064479\n H -0.418794 2.553996 -0.094344\n H -0.890327 1.742035 1.401628\n H -1.511546 0.844047 -1.366875\n H -1.983049 0.032067 0.129097"
  },
  {
    "path": "test/qm7/0220.xyz",
    "content": "16\ncharge = 0\n C -1.017446 1.394051 0.770129\n C -0.886367 0.492656 -0.418467\n C 0.417532 -0.274740 -0.571608\n C 0.267309 -1.499529 0.342148\n C -0.693409 -1.068116 1.459688\n C -1.570879 0.003944 0.832247\n H -1.718760 2.218127 0.708042\n H -0.121844 1.609857 1.344941\n H -1.460859 0.732827 -1.305103\n H 0.592148 -0.564425 -1.609999\n H 1.270630 0.341046 -0.268180\n H -0.194252 -2.311926 -0.227431\n H 1.222925 -1.873113 0.718785\n H -0.144656 -0.669703 2.319403\n H -1.287838 -1.907311 1.827252\n H -2.647214 -0.115675 0.863572"
  },
  {
    "path": "test/qm7/0221.xyz",
    "content": "18\ncharge = 0\n C 0.723690 1.258223 -0.231134\n C -0.727290 1.258791 0.233914\n C -1.457064 0.000514 -0.219313\n C -0.728213 -1.258645 0.232879\n C 0.722767 -1.259213 -0.232168\n C 1.452540 -0.000936 0.221060\n H 1.241163 2.149693 0.136565\n H 0.749307 1.313991 -1.327084\n H -1.244047 2.150773 -0.133645\n H -0.753281 1.314182 1.329819\n H -1.527241 0.001125 -1.314690\n H -2.484767 0.000394 0.156974\n H -1.245687 -2.150115 -0.134822\n H -0.753830 -1.314414 1.328829\n H 0.748758 -1.314603 -1.328074\n H 1.239524 -2.151196 0.135389\n H 2.480244 -0.000816 -0.155226\n H 1.522716 -0.001547 1.316436"
  },
  {
    "path": "test/qm7/0222.xyz",
    "content": "18\ncharge = 0\n C 1.095907 -0.182680 -0.040280\n C 2.579306 0.046697 0.032686\n C 3.517235 -0.607082 -0.943685\n C 3.343089 0.885592 -0.957389\n C 2.632211 1.520528 -2.124337\n C 4.475528 1.718788 -0.414057\n H 0.538970 0.651329 0.396649\n H 0.751366 -0.309028 -1.068165\n H 0.819152 -1.088141 0.507114\n H 2.957325 0.117118 1.049400\n H 3.069372 -1.171553 -1.754827\n H 4.451974 -1.016724 -0.577967\n H 1.847556 0.881780 -2.531661\n H 3.339663 1.726196 -2.933612\n H 2.174451 2.472693 -1.837273\n H 5.233217 1.901525 -1.182858\n H 4.115580 2.691846 -0.064606\n H 4.966389 1.222324 0.426457"
  },
  {
    "path": "test/qm7/0223.xyz",
    "content": "18\ncharge = 0\n C 0.939601 0.022591 0.075347\n C 2.443948 -0.016785 -0.045136\n C 3.285950 1.136964 0.534804\n C 4.344347 0.098312 0.947246\n C 3.254999 -0.987501 0.843471\n C 3.612739 -2.356463 0.317078\n H 0.486396 -0.916093 -0.256991\n H 0.637545 0.189995 1.113682\n H 0.510895 0.827161 -0.529224\n H 2.733291 -0.179969 -1.090644\n H 2.795712 1.575353 1.408834\n H 3.586220 1.943287 -0.136767\n H 4.851805 0.228617 1.904759\n H 5.099792 -0.032547 0.167101\n H 2.747028 -1.077835 1.811582\n H 4.276459 -2.888516 1.004846\n H 4.125037 -2.280076 -0.646830\n H 2.722327 -2.975816 0.173763"
  },
  {
    "path": "test/qm7/0224.xyz",
    "content": "18\ncharge = 0\n C 1.015643 0.191302 -0.103953\n C 2.517687 0.214381 -0.053951\n C 3.373638 -0.786019 -0.787364\n C 2.795564 -1.888995 -1.629053\n C 3.339540 0.646751 -1.233027\n C 4.532994 1.542760 -1.062358\n H 0.604773 1.174056 0.144036\n H 0.643962 -0.073939 -1.095501\n H 0.601573 -0.529130 0.607676\n H 2.917347 0.520710 0.909836\n H 4.279194 -1.070950 -0.257049\n H 2.498809 -2.746520 -1.017924\n H 1.915560 -1.560160 -2.185047\n H 3.527824 -2.242274 -2.360562\n H 2.765591 0.821291 -2.140951\n H 5.245269 1.423319 -1.884051\n H 5.060252 1.312319 -0.132653\n H 4.241501 2.596487 -1.024003"
  },
  {
    "path": "test/qm7/0225.xyz",
    "content": "18\ncharge = 0\n C 0.968174 0.109697 -0.245759\n C 2.453795 -0.026848 0.020179\n C 3.098203 1.189270 0.681547\n C 4.449461 0.682274 1.198398\n C 4.275614 -0.843136 1.391756\n C 2.829160 -1.147468 0.986907\n H 0.556318 -0.797450 -0.696015\n H 0.425572 0.294120 0.687010\n H 0.756807 0.941424 -0.923129\n H 2.970481 -0.211064 -0.932339\n H 2.465169 1.508128 1.518427\n H 3.191993 2.044348 0.007370\n H 4.746732 1.185271 2.120762\n H 5.236277 0.884375 0.467344\n H 4.487319 -1.158082 2.415531\n H 4.971797 -1.387958 0.749116\n H 2.168626 -1.091218 1.860626\n H 2.706492 -2.144464 0.556269"
  },
  {
    "path": "test/qm7/0226.xyz",
    "content": "18\ncharge = 0\n C 0.814037 -0.000339 0.121373\n C 2.324782 0.040651 0.034816\n C 2.783711 0.040036 -1.413973\n C 3.037344 1.143680 0.861240\n C 4.070129 0.100778 1.325049\n C 3.096801 -1.005951 0.880986\n H 0.367699 0.866517 -0.376345\n H 0.477349 -0.000096 1.161590\n H 0.416545 -0.899529 -0.360123\n H 2.387647 0.909089 -1.948251\n H 2.436556 -0.859240 -1.932007\n H 3.873920 0.069474 -1.491819\n H 2.410881 1.488590 1.687901\n H 3.402035 2.016568 0.314364\n H 4.362483 0.118517 2.375831\n H 4.978086 0.120329 0.719569\n H 2.489939 -1.369726 1.714158\n H 3.509457 -1.867238 0.350040"
  },
  {
    "path": "test/qm7/0227.xyz",
    "content": "18\ncharge = 0\n C 0.995862 -0.176380 0.010221\n C 2.504831 -0.184073 0.062431\n C 3.236010 1.052042 0.628016\n C 4.223334 0.111015 1.354842\n C 5.537516 -0.086272 0.626955\n C 3.207583 -1.034252 1.142165\n H 0.601818 -1.153352 -0.284677\n H 0.574473 0.070698 0.989507\n H 0.625183 0.561513 -0.707290\n H 2.904757 -0.432929 -0.925256\n H 2.601181 1.598430 1.331169\n H 3.658693 1.764689 -0.084693\n H 4.419727 0.365785 2.399497\n H 6.144509 0.823032 0.655565\n H 6.121122 -0.893450 1.078577\n H 5.375905 -0.343160 -0.424368\n H 2.563393 -1.174913 2.014636\n H 3.607303 -2.007025 0.844813"
  },
  {
    "path": "test/qm7/0228.xyz",
    "content": "18\ncharge = 0\n C 1.048703 0.265283 -0.316448\n C 2.488644 -0.108997 -0.000496\n C 2.958186 0.426931 1.324607\n C 4.419132 0.650573 1.579973\n C 3.492153 1.822235 1.439323\n C 3.168223 2.677318 2.630911\n H 0.923029 1.350903 -0.345190\n H 0.365502 -0.125150 0.442960\n H 0.733390 -0.135240 -1.282941\n H 3.150220 0.268820 -0.788608\n H 2.597393 -1.199842 -0.011948\n H 2.379934 0.083512 2.179818\n H 5.109035 0.438469 0.770837\n H 4.809028 0.432938 2.567884\n H 3.568152 2.362268 0.498712\n H 3.937399 3.436631 2.799173\n H 3.101159 2.069518 3.537398\n H 2.211216 3.191940 2.505647"
  },
  {
    "path": "test/qm7/0229.xyz",
    "content": "18\ncharge = 0\n C 1.013516 -0.258656 -0.424622\n C 2.250848 0.599855 -0.208067\n C 2.929830 0.985892 -1.494791\n C 4.379331 1.369970 -1.523128\n C 3.930800 0.102236 -2.189866\n C 4.349704 -1.238938 -1.655631\n H 1.267614 -1.197114 -0.923695\n H 0.282136 0.259070 -1.051564\n H 0.524938 -0.502832 0.521775\n H 2.955999 0.075282 0.443826\n H 1.973869 1.513165 0.331051\n H 2.288137 1.551808 -2.165753\n H 4.931480 1.265823 -0.594581\n H 4.692646 2.206989 -2.135240\n H 3.889664 0.145126 -3.274347\n H 3.665954 -2.030051 -1.976322\n H 4.382969 -1.250179 -0.564657\n H 5.349446 -1.500946 -2.013188"
  },
  {
    "path": "test/qm7/0230.xyz",
    "content": "18\ncharge = 0\n C 0.819828 0.020230 0.547641\n C 2.238603 -0.180947 0.044575\n C 2.978096 1.042760 -0.460499\n C 4.373764 0.725104 -0.933471\n C 2.246980 2.125555 -1.196124\n C 2.773943 2.378732 0.188823\n H 0.779210 0.706415 1.396702\n H 0.159766 0.408821 -0.231281\n H 0.399745 -0.931147 0.881392\n H 2.226978 -0.921883 -0.764665\n H 2.840007 -0.627365 0.846457\n H 4.354914 -0.000310 -1.753127\n H 4.974609 0.297420 -0.124466\n H 4.885630 1.621207 -1.292046\n H 1.173553 2.046652 -1.315010\n H 2.752619 2.598168 -2.030194\n H 2.050422 2.467940 0.989551\n H 3.638233 3.023659 0.297352"
  },
  {
    "path": "test/qm7/0231.xyz",
    "content": "18\ncharge = 0\n C 1.227252 0.433370 -0.423648\n C 2.268485 0.013418 0.603435\n C 3.183847 1.153598 1.046903\n C 4.397787 1.423791 0.181957\n C 5.401482 0.353099 -0.117451\n C 4.559513 0.918380 -1.220611\n H 1.685738 0.879454 -1.308723\n H 0.549058 1.179237 0.000464\n H 0.622561 -0.415908 -0.751367\n H 2.864477 -0.820258 0.214916\n H 1.751945 -0.385115 1.481992\n H 3.538604 0.961277 2.065719\n H 2.584994 2.069964 1.107767\n H 4.832755 2.403234 0.356999\n H 5.176586 -0.655331 0.211780\n H 6.453733 0.607196 -0.083277\n H 3.789344 0.277604 -1.630793\n H 5.029539 1.568211 -1.948642"
  },
  {
    "path": "test/qm7/0232.xyz",
    "content": "18\ncharge = 0\n C 1.127709 0.396199 -0.615925\n C 2.440709 -0.005461 0.040319\n C 3.237408 -0.920730 -0.882945\n C 3.306390 1.157442 0.483523\n C 3.422676 2.435299 -0.291179\n C 2.764620 2.428457 1.057861\n H 1.296351 0.919414 -1.561228\n H 0.521945 1.039581 0.025626\n H 0.533939 -0.492921 -0.840846\n H 2.193551 -0.575978 0.945840\n H 3.513035 -0.394605 -1.801819\n H 2.657052 -1.803868 -1.162903\n H 4.159748 -1.262466 -0.406052\n H 4.236721 0.825073 0.937009\n H 2.781647 2.574054 -1.152986\n H 4.400225 2.891302 -0.387645\n H 1.690919 2.566912 1.087940\n H 3.291745 2.876815 1.891001"
  },
  {
    "path": "test/qm7/0233.xyz",
    "content": "20\ncharge = 0\n C 0.506204 -0.040911 -0.060578\n C 1.964435 -0.439440 0.092544\n C 2.894720 0.328763 -0.833180\n C 4.356832 -0.061893 -0.688585\n C 5.287114 0.706290 -1.614329\n C 6.745345 0.307769 -1.461200\n H -0.139191 -0.607191 0.614994\n H 0.154568 -0.217205 -1.081119\n H 0.363144 1.021480 0.156433\n H 2.073798 -1.513516 -0.097549\n H 2.280800 -0.284217 1.130597\n H 2.785796 1.404278 -0.643909\n H 2.578686 0.174285 -1.872737\n H 4.465751 -1.137411 -0.877838\n H 4.672874 0.092603 0.350967\n H 5.177748 1.780371 -1.424266\n H 4.970747 0.551039 -2.652378\n H 7.096993 0.484115 -0.440671\n H 7.390735 0.874013 -2.136808\n H 6.888402 -0.754632 -1.678159"
  },
  {
    "path": "test/qm7/0234.xyz",
    "content": "20\ncharge = 0\n C 1.635190 0.310377 -0.553746\n C 2.662743 0.512955 0.553638\n C 3.953890 1.082977 -0.019729\n C 2.917078 -0.747391 1.402504\n C 3.412356 -1.941706 0.595342\n C 1.695535 -1.134745 2.226229\n H 0.687130 -0.076531 -0.173775\n H 2.000960 -0.384409 -1.314885\n H 1.424009 1.258153 -1.055692\n H 2.255837 1.262840 1.245352\n H 3.770837 2.040091 -0.515075\n H 4.699211 1.248846 0.763052\n H 4.393004 0.412412 -0.763554\n H 3.712852 -0.476738 2.109511\n H 2.643672 -2.304320 -0.092761\n H 4.303107 -1.705199 0.009236\n H 3.668742 -2.770849 1.259884\n H 1.334002 -0.293409 2.823898\n H 1.931127 -1.953977 2.910553\n H 0.872637 -1.471376 1.589619"
  },
  {
    "path": "test/qm7/0235.xyz",
    "content": "20\ncharge = 0\n C 0.774174 -0.591707 -0.130034\n C 2.106917 0.012512 -0.542755\n C 2.940660 -0.838500 -1.502036\n C 4.336138 -0.244269 -1.642352\n C 2.256247 -1.004719 -2.858522\n C 2.947082 -1.973958 -3.805075\n H 0.277301 0.033195 0.615913\n H 0.912112 -1.583671 0.310318\n H 0.086960 -0.696379 -0.972320\n H 2.703516 0.196680 0.357768\n H 1.941691 0.997353 -0.998374\n H 3.040831 -1.838913 -1.055475\n H 4.287872 0.750262 -2.098460\n H 4.815695 -0.137043 -0.665920\n H 4.987882 -0.862961 -2.262151\n H 2.178103 -0.017914 -3.333156\n H 1.229248 -1.346977 -2.700826\n H 3.943111 -1.630487 -4.092208\n H 2.370084 -2.101526 -4.724076\n H 3.056557 -2.960768 -3.345370"
  },
  {
    "path": "test/qm7/0236.xyz",
    "content": "20\ncharge = 0\n C 2.306565 -0.976971 -0.036581\n C 2.310077 0.538150 -0.164907\n C 2.460125 1.111355 -1.583665\n C 1.305248 0.660513 -2.475663\n C 3.785488 0.677555 -2.206474\n C 2.438326 2.635388 -1.479302\n H 2.194948 -1.269732 1.010117\n H 3.236816 -1.420550 -0.398924\n H 1.481853 -1.432619 -0.589444\n H 3.120618 0.946183 0.451001\n H 1.380805 0.934223 0.262162\n H 1.306107 -0.421816 -2.624152\n H 1.375820 1.127420 -3.462106\n H 0.340574 0.940907 -2.042084\n H 4.630787 0.970395 -1.576456\n H 3.831207 -0.404466 -2.350087\n H 3.921843 1.144908 -3.185781\n H 1.499230 2.986394 -1.041394\n H 2.542128 3.098282 -2.464845\n H 3.256734 2.998470 -0.850613"
  },
  {
    "path": "test/qm7/0237.xyz",
    "content": "20\ncharge = 0\n C 1.064039 -0.418034 -0.022678\n C 2.565591 -0.537586 -0.225673\n C 3.359838 0.306329 0.759681\n C 4.877699 0.158943 0.674342\n C 5.549888 0.903299 1.820095\n C 5.432921 0.629948 -0.663690\n H 0.510887 -1.029933 -0.739110\n H 0.731352 0.616861 -0.143785\n H 0.774701 -0.739510 0.981982\n H 2.814504 -0.248254 -1.251606\n H 2.866868 -1.587184 -0.124189\n H 3.041701 0.046780 1.777185\n H 3.098368 1.365009 0.625030\n H 5.113186 -0.908972 0.781494\n H 5.344098 1.976886 1.757494\n H 5.188494 0.552695 2.790481\n H 6.635076 0.773318 1.798072\n H 5.029465 0.059080 -1.502454\n H 6.521319 0.531894 -0.692020\n H 5.192012 1.685312 -0.830652"
  },
  {
    "path": "test/qm7/0238.xyz",
    "content": "14\ncharge = 0\n C -1.274005 0.192474 -0.331025\n C -0.401275 -0.493625 0.759221\n C -0.430553 0.886252 1.477629\n C -0.342222 1.391415 0.008603\n C 1.008684 0.810868 -0.398691\n C 0.969950 -0.425565 0.093654\n H -2.309283 0.350326 -0.016055\n H -1.224261 -0.212220 -1.343425\n H -0.699673 -1.417210 1.252654\n H 0.401390 1.124954 2.142534\n H -1.392512 1.104413 1.949821\n H -0.579594 2.415868 -0.273669\n H 1.787553 1.313145 -0.954578\n H 1.708401 -1.213503 0.051527"
  },
  {
    "path": "test/qm7/0239.xyz",
    "content": "14\ncharge = 0\n C 0.364741 1.418678 0.506151\n C 0.895396 0.412812 -0.465043\n C 0.977266 -1.037724 -0.024287\n C -0.451115 -1.394474 0.285909\n C -1.289058 -0.404035 -0.013076\n C -0.567606 0.797063 -0.499979\n H 0.655986 2.450906 0.350190\n H 0.239552 1.128521 1.543716\n H 1.571651 0.766338 -1.233025\n H 1.634127 -1.173852 0.842595\n H 1.379033 -1.675754 -0.820407\n H -0.739332 -2.344537 0.720274\n H -2.364771 -0.436511 0.114185\n H -0.990580 1.416541 -1.281913"
  },
  {
    "path": "test/qm7/0240.xyz",
    "content": "12\ncharge = 0\n C -0.756103 1.163096 -0.001618\n C 0.629489 1.238341 -0.000641\n C 1.387577 0.076039 0.000972\n C 0.760152 -1.161662 0.001610\n C -0.625439 -1.236906 0.000645\n C -1.383527 -0.074603 -0.000968\n H -1.348473 2.071309 -0.002884\n H 1.119982 2.205368 -0.001142\n H 2.470298 0.134940 0.001734\n H 1.352524 -2.069874 0.002868\n H -1.115932 -2.203933 0.001150\n H -2.466248 -0.133505 -0.001725"
  },
  {
    "path": "test/qm7/0241.xyz",
    "content": "14\ncharge = 0\n C 1.459180 -0.258183 0.049738\n C 0.428087 -1.340099 0.035453\n C -0.878159 -1.109483 0.012385\n C -1.476440 0.260097 -0.002105\n C -0.445341 1.342011 0.011773\n C 0.860905 1.111396 0.034841\n H 2.136982 -0.378065 -0.806964\n H 2.106864 -0.372314 0.930201\n H 0.788895 -2.364957 0.044814\n H -1.568093 -1.948834 0.003188\n H -2.153807 0.379901 0.854959\n H -2.124573 0.374306 -0.882221\n H -0.806142 2.366869 0.002111\n H 1.550844 1.950746 0.043736"
  },
  {
    "path": "test/qm7/0242.xyz",
    "content": "14\ncharge = 0\n C 0.307655 -1.404090 0.210799\n C -1.083489 -0.941334 -0.207753\n C -1.315481 0.497948 0.142171\n C -0.296198 1.360805 0.149786\n C 1.057270 0.909875 -0.151349\n C 1.355899 -0.391756 -0.141571\n H 0.534350 -2.373174 -0.240675\n H 0.332821 -1.562275 1.300028\n H -1.845578 -1.580306 0.245324\n H -1.199105 -1.054819 -1.296712\n H -2.329300 0.838084 0.326442\n H -0.464070 2.412406 0.356732\n H 1.821885 1.650594 -0.360085\n H 2.371161 -0.727558 -0.325846"
  },
  {
    "path": "test/qm7/0243.xyz",
    "content": "16\ncharge = 0\n C 0.404138 1.365552 0.299551\n C 1.379136 0.368201 -0.310191\n C 1.049070 -1.052028 0.131252\n C -0.419790 -1.333914 0.059341\n C -1.341652 -0.387446 -0.086550\n C -1.021928 1.074031 -0.150128\n H 0.682532 2.389913 0.036530\n H 0.457884 1.295174 1.392262\n H 2.409010 0.619035 -0.041040\n H 1.315409 0.428854 -1.402948\n H 1.402568 -1.221721 1.157578\n H 1.591412 -1.776654 -0.485904\n H -0.731027 -2.373159 0.125479\n H -2.388193 -0.671656 -0.159006\n H -1.735405 1.631881 0.466196\n H -1.177565 1.436528 -1.175542"
  },
  {
    "path": "test/qm7/0244.xyz",
    "content": "16\ncharge = 0\n C 1.120817 -0.021804 0.150557\n C 2.596244 0.081011 -0.104064\n C 3.199874 -0.490015 -1.349022\n C 3.127761 0.996847 -1.180884\n C 4.322863 1.827293 -0.935416\n C 5.587914 1.451358 -1.074483\n H 0.864756 -0.980457 0.610776\n H 0.557838 0.056807 -0.783573\n H 0.773202 0.772252 0.817210\n H 3.225297 0.020811 0.779079\n H 2.530982 -0.943991 -2.070978\n H 4.167667 -0.969713 -1.275645\n H 2.350506 1.497373 -1.753401\n H 4.116867 2.840811 -0.594321\n H 5.857094 0.461704 -1.427731\n H 6.402510 2.127012 -0.842013"
  },
  {
    "path": "test/qm7/0245.xyz",
    "content": "14\ncharge = 0\n C 1.045280 0.082483 0.027014\n C 2.545133 0.042342 0.057903\n C 3.306975 -0.745647 -0.951455\n C 3.331367 0.765089 -1.011276\n C 4.525927 1.475912 -0.674819\n C 5.529837 2.071991 -0.388291\n H 0.619708 -0.774904 0.555504\n H 0.675005 0.054766 -1.001268\n H 0.661861 0.991750 0.496851\n H 2.992053 0.089818 1.045338\n H 2.747954 -1.255361 -1.727476\n H 4.220466 -1.238406 -0.645345\n H 2.740534 1.217605 -1.801810\n H 6.418202 2.600061 -0.135779"
  },
  {
    "path": "test/qm7/0246.xyz",
    "content": "16\ncharge = 0\n C 1.086990 -0.103291 0.321797\n C 2.356749 -0.077602 -0.060322\n C 3.223136 1.157084 -0.172329\n C 4.460703 0.692333 -0.940907\n C 4.624104 -0.758986 -0.496043\n C 3.186208 -1.277984 -0.458739\n H 0.551743 0.805808 0.574711\n H 0.535196 -1.034382 0.396020\n H 3.514474 1.484047 0.833046\n H 2.702187 1.994535 -0.640863\n H 5.342271 1.306591 -0.747592\n H 4.266154 0.726934 -2.018135\n H 5.058087 -0.788723 0.509063\n H 5.274497 -1.342201 -1.150791\n H 3.042072 -2.128739 0.210351\n H 2.886019 -1.605425 -1.461346"
  },
  {
    "path": "test/qm7/0247.xyz",
    "content": "12\ncharge = 0\n C 0.941763 -0.029776 -0.084222\n C 2.278030 -0.029768 -0.087707\n C 3.156764 1.142746 -0.089742\n C 4.429264 0.703638 -0.093349\n C 4.429271 -0.763152 -0.093549\n C 3.156776 -1.202273 -0.090058\n H 0.377426 0.896185 -0.082583\n H 0.377437 -0.955744 -0.082833\n H 2.812297 2.167086 -0.088626\n H 5.319925 1.317743 -0.095718\n H 5.319939 -1.377248 -0.096084\n H 2.812317 -2.226617 -0.089218"
  },
  {
    "path": "test/qm7/0248.xyz",
    "content": "14\ncharge = 0\n C 1.105528 0.065029 0.177451\n C 2.403180 0.064826 -0.092083\n C 3.268213 -1.167572 -0.271712\n C 4.626268 -0.599448 -0.554488\n C 4.626442 0.728405 -0.554650\n C 3.268535 1.296954 -0.272014\n H 0.549605 -0.859220 0.293007\n H 0.549847 0.989452 0.292781\n H 2.907913 -1.800091 -1.091657\n H 3.265055 -1.799500 0.624322\n H 5.496507 -1.219413 -0.735554\n H 5.496843 1.348099 -0.735868\n H 2.908401 1.929367 -1.092113\n H 3.265543 1.929102 0.623866"
  },
  {
    "path": "test/qm7/0249.xyz",
    "content": "14\ncharge = 0\n C 1.034733 0.104153 -0.193521\n C 2.342867 0.095112 0.063576\n C 3.232186 -1.124838 0.198915\n C 4.642401 -0.577926 0.495098\n C 4.455724 0.908193 0.506199\n C 3.190135 1.260571 0.268153\n H 0.474665 -0.813403 -0.333477\n H 0.485594 1.035516 -0.271371\n H 3.214306 -1.717624 -0.718276\n H 2.875043 -1.774424 1.001049\n H 5.373884 -0.880904 -0.261922\n H 5.035086 -0.936139 1.452930\n H 5.269753 1.600016 0.689004\n H 2.816824 2.276906 0.227452"
  },
  {
    "path": "test/qm7/0250.xyz",
    "content": "16\ncharge = 0\n C 0.994306 -0.012617 0.110183\n C 2.479695 -0.049194 0.054050\n C 3.261982 -1.124091 -0.018618\n C 4.721135 -0.777967 0.005689\n C 4.717065 0.739778 -0.243162\n C 3.305444 1.207722 0.137493\n H 0.563192 -1.013885 0.061926\n H 0.583824 0.577946 -0.715861\n H 0.649132 0.464216 1.034219\n H 2.896975 -2.145621 -0.045280\n H 5.304923 -1.321574 -0.743129\n H 5.160890 -1.030485 0.979796\n H 4.882822 0.928262 -1.307026\n H 5.503123 1.263722 0.303557\n H 2.931711 2.000292 -0.519025\n H 3.265981 1.612396 1.158188"
  },
  {
    "path": "test/qm7/0251.xyz",
    "content": "14\ncharge = 0\n C 1.030590 0.111999 0.018145\n C 2.516244 0.097768 0.019856\n C 3.359549 1.145839 0.023209\n C 4.739014 0.670100 0.023758\n C 4.745554 -0.671269 0.020741\n C 3.333820 -1.159368 0.017985\n H 0.646154 1.133272 0.019982\n H 0.622671 -0.402801 0.894623\n H 0.624732 -0.398866 -0.861586\n H 3.066048 2.188761 0.025215\n H 5.611081 1.311788 0.026228\n H 5.612873 -1.316988 0.020304\n H 3.113066 -1.786035 0.892179\n H 3.115123 -1.782088 -0.859539"
  },
  {
    "path": "test/qm7/0252.xyz",
    "content": "14\ncharge = 0\n C 1.039631 0.103254 0.044265\n C 2.526531 0.041575 0.046097\n C 3.309043 -1.052104 0.047731\n C 4.745239 -0.647230 0.049204\n C 4.679263 0.844197 0.048188\n C 3.393724 1.224041 0.046397\n H 0.600232 -0.895151 0.044378\n H 0.668390 0.638912 -0.835112\n H 0.666271 0.640044 0.922053\n H 2.968898 -2.079606 0.047969\n H 5.285996 -1.032186 -0.825715\n H 5.283888 -1.031085 0.925905\n H 5.546317 1.490723 0.048827\n H 3.029775 2.244816 0.045314"
  },
  {
    "path": "test/qm7/0253.xyz",
    "content": "14\ncharge = 0\n C 0.906065 0.049630 0.026430\n C 2.430838 0.049550 -0.061357\n C 3.010363 1.217302 -0.798806\n C 3.805501 0.777494 -1.785106\n C 3.805555 -0.683669 -1.782825\n C 3.010449 -1.120456 -0.795157\n H 0.546509 0.934008 0.557252\n H 0.546576 -0.833114 0.560008\n H 0.466511 0.048054 -0.973140\n H 2.835359 0.051166 0.963769\n H 2.799950 2.248381 -0.546404\n H 4.363990 1.391772 -2.480015\n H 4.364091 -1.300073 -2.475813\n H 2.800113 -2.150757 -0.539537"
  },
  {
    "path": "test/qm7/0254.xyz",
    "content": "16\ncharge = 0\n C 1.062255 0.075314 0.057422\n C 2.582283 0.078028 -0.006981\n C 3.106738 -1.147804 -0.787434\n C 3.418767 -0.596001 -2.145962\n C 3.416089 0.731779 -2.153289\n C 3.101802 1.297279 -0.800928\n H 0.689024 -0.806418 0.585157\n H 0.635263 0.068891 -0.950285\n H 0.685456 0.961304 0.575400\n H 2.976495 0.084450 1.012457\n H 2.369632 -1.957685 -0.816410\n H 4.009473 -1.570745 -0.328750\n H 3.647590 -1.222024 -3.001067\n H 3.642403 1.349245 -3.015256\n H 2.361431 2.103807 -0.838826\n H 4.002810 1.728899 -0.346959"
  },
  {
    "path": "test/qm7/0255.xyz",
    "content": "16\ncharge = 0\n C 0.991994 -0.067903 -0.103070\n C 2.515965 -0.108012 -0.014201\n C 3.060884 -1.392429 0.647152\n C 3.419467 -1.010835 2.094095\n C 3.518815 0.484957 2.034451\n C 3.047169 0.969500 0.891934\n H 0.617281 -0.853572 -0.764578\n H 0.641809 0.892225 -0.491344\n H 0.542914 -0.210130 0.883946\n H 2.916527 0.000471 -1.028619\n H 3.965797 -1.712868 0.125450\n H 2.347642 -2.217844 0.591455\n H 4.347753 -1.483142 2.428824\n H 2.647253 -1.316261 2.811285\n H 3.900018 1.084493 2.853629\n H 2.984622 2.023361 0.642170"
  },
  {
    "path": "test/qm7/0256.xyz",
    "content": "16\ncharge = 0\n C 1.992213 1.198111 -0.053806\n C 2.675934 0.106857 0.265878\n C 3.284509 -0.839809 -0.698595\n C 4.780610 -1.210999 -0.545149\n C 4.429435 -2.651504 -0.956549\n C 2.971239 -2.351234 -0.567758\n H 1.572009 1.849947 0.703481\n H 1.828487 1.478450 -1.090093\n H 2.817295 -0.138238 1.318854\n H 3.088450 -0.508431 -1.723161\n H 5.083723 -1.159388 0.504161\n H 5.502944 -0.654715 -1.144695\n H 4.938533 -3.469461 -0.445172\n H 4.533982 -2.796101 -2.034186\n H 2.775059 -2.614277 0.475266\n H 2.168686 -2.755907 -1.186486"
  },
  {
    "path": "test/qm7/0257.xyz",
    "content": "14\ncharge = 0\n C 0.956808 -0.069391 0.048883\n C 2.158329 -0.069682 0.078482\n C 3.601187 -0.070337 0.144894\n C 4.323125 1.005607 0.995904\n C 5.349826 -0.067694 1.399318\n C 4.321882 -1.142138 1.002157\n H -0.106838 -0.069071 0.018293\n H 4.014613 -0.073529 -0.868595\n H 3.699298 1.303179 1.840343\n H 4.673826 1.898889 0.478209\n H 5.708577 -0.064908 2.428716\n H 6.212281 -0.070145 0.729116\n H 3.697717 -1.434067 1.848316\n H 4.671548 -2.038824 0.489674"
  },
  {
    "path": "test/qm7/0258.xyz",
    "content": "16\ncharge = 0\n C 1.380445 1.097558 -0.368111\n C 2.265390 0.196424 0.034596\n C 3.020834 -0.726738 -0.865182\n C 4.516019 -0.574194 -0.732443\n C 5.250086 -1.299545 0.353832\n C 5.420856 -1.715153 -1.077061\n H 0.867691 1.745092 0.333824\n H 1.134392 1.218352 -1.419065\n H 2.488790 0.110865 1.096849\n H 2.715027 -0.560484 -1.903610\n H 2.759395 -1.765318 -0.622284\n H 4.886486 0.417895 -0.971697\n H 4.673949 -1.951216 1.001038\n H 6.075502 -0.799847 0.845213\n H 4.958406 -2.643906 -1.391015\n H 6.362834 -1.498197 -1.564994"
  },
  {
    "path": "test/qm7/0259.xyz",
    "content": "14\ncharge = 0\n C 5.689079 -1.783631 0.535479\n C 4.836624 -0.980888 0.270405\n C 3.814741 0.000029 -0.063892\n C 4.382200 1.289237 -0.610400\n C 3.584098 2.549063 -0.491859\n C 4.826222 2.363153 0.329105\n H 6.443387 -2.495695 0.772710\n H 3.220955 0.217370 0.831457\n H 3.122926 -0.440689 -0.790901\n H 4.968890 1.168259 -1.514646\n H 2.629109 2.494108 0.018045\n H 3.610689 3.254030 -1.313186\n H 4.708747 2.179932 1.390814\n H 5.704244 2.941432 0.071058"
  },
  {
    "path": "test/qm7/0260.xyz",
    "content": "16\ncharge = 0\n C 0.849067 0.109309 -0.067732\n C 2.332440 0.084245 -0.210190\n C 3.103180 1.159750 -0.327670\n C 4.572074 1.168065 -0.491768\n C 5.326681 -0.014216 -1.009400\n C 5.182396 1.204836 -1.868612\n H 0.362842 -0.435847 -0.883391\n H 0.464573 1.131232 -0.066573\n H 0.533755 -0.375320 0.862024\n H 2.801445 -0.898015 -0.212187\n H 2.630179 2.141956 -0.307438\n H 5.096627 1.772520 0.243867\n H 4.763870 -0.893975 -1.294478\n H 6.297088 -0.226208 -0.578282\n H 4.502348 1.143370 -2.709512\n H 6.050547 1.832206 -2.029458"
  },
  {
    "path": "test/qm7/0261.xyz",
    "content": "16\ncharge = 0\n C 0.902136 -0.096181 -0.227175\n C 2.398067 -0.026370 -0.206418\n C 3.130015 -0.249338 -1.293996\n C 2.984461 0.302446 1.117600\n C 3.324366 -0.803980 2.083117\n C 4.409064 0.027734 1.470774\n H 0.538688 -0.836329 0.492694\n H 0.522968 -0.355848 -1.216274\n H 0.466387 0.864954 0.065787\n H 2.665637 -0.510998 -2.238365\n H 4.210755 -0.173915 -1.281395\n H 2.544811 1.181664 1.582513\n H 3.215220 -1.819697 1.722293\n H 3.088990 -0.664738 3.131137\n H 5.038542 -0.444141 0.727414\n H 4.921074 0.746317 2.098414"
  },
  {
    "path": "test/qm7/0262.xyz",
    "content": "14\ncharge = 0\n C 0.900970 0.019048 -0.054655\n C 2.351810 0.018577 -0.075070\n C 3.555521 0.017469 -0.088782\n C 4.988505 0.016383 -0.104166\n C 5.732206 -0.723188 -1.188721\n C 5.734004 0.767685 -1.179073\n H 0.498181 0.931317 -0.502564\n H 0.526521 -0.041767 0.970543\n H 0.496887 -0.833172 -0.607395\n H 5.454125 0.009595 0.875969\n H 5.131705 -1.225725 -1.935432\n H 6.637810 -1.243514 -0.903268\n H 5.135456 1.281667 -1.919526\n H 6.641108 1.281345 -0.886340"
  },
  {
    "path": "test/qm7/0263.xyz",
    "content": "10\ncharge = 0\n C 0.858436 0.038103 0.071952\n C 2.199600 0.038141 0.071929\n C 2.949283 -0.398807 -1.062635\n C 3.592195 -0.763544 -2.009691\n C 2.949309 0.475078 1.206463\n C 3.592230 0.839781 2.153528\n H 0.307387 -0.296581 -0.797025\n H 0.307483 0.372768 0.941007\n H 4.159502 -1.087239 -2.850103\n H 4.159287 1.163301 2.994176"
  },
  {
    "path": "test/qm7/0264.xyz",
    "content": "14\ncharge = 0\n C 1.313684 -0.391597 0.459252\n C 2.590788 -0.241713 0.101157\n C 3.029030 0.505518 -1.051679\n C 4.315060 0.654683 -1.409684\n C 4.753301 1.401902 -2.562527\n C 6.030404 1.551766 -2.920636\n H 1.032868 -0.963068 1.335126\n H 0.511049 0.056152 -0.117904\n H 3.370204 -0.704533 0.703112\n H 2.254765 0.971612 -1.659006\n H 5.089325 0.188597 -0.802352\n H 3.973886 1.864736 -3.164473\n H 6.833038 1.104016 -2.343481\n H 6.311218 2.123229 -3.796515"
  },
  {
    "path": "test/qm7/0265.xyz",
    "content": "12\ncharge = 0\n C 1.157444 -0.983933 0.072995\n C 2.407103 -0.525177 -0.016908\n C 3.140648 -0.430102 -1.254262\n C 4.399140 0.033118 -1.336491\n C 5.130998 0.132591 -2.539701\n C 5.782554 0.230398 -3.547971\n H 0.640089 -1.039679 1.022629\n H 0.615719 -1.317808 -0.806029\n H 2.923727 -0.197743 0.882826\n H 2.636536 -0.753860 -2.161126\n H 4.907330 0.358193 -0.431196\n H 6.350924 0.313312 -4.443766"
  },
  {
    "path": "test/qm7/0266.xyz",
    "content": "14\ncharge = 0\n C 2.618228 -1.179263 0.185895\n C 2.085622 0.017030 0.426851\n C 2.807560 1.191969 0.912866\n C 2.135756 2.308113 1.224929\n C 4.273326 1.127160 1.020668\n C 4.982425 1.614660 2.032447\n H 2.008961 -1.999768 -0.173045\n H 3.670664 -1.383841 0.346976\n H 1.020096 0.162021 0.265366\n H 1.054336 2.346872 1.154078\n H 2.649705 3.206244 1.544341\n H 4.792060 0.632987 0.202249\n H 4.503359 2.073681 2.890758\n H 6.064690 1.559044 2.039022"
  },
  {
    "path": "test/qm7/0267.xyz",
    "content": "12\ncharge = 0\n C 2.909040 0.511256 -1.295794\n C 2.334963 -0.185345 -0.319813\n C 3.050553 -0.927147 0.719589\n C 2.389707 -1.605229 1.669618\n C 4.478099 -0.914137 0.701465\n C 5.679565 -0.889751 0.667332\n H 2.313575 1.036694 -2.032037\n H 3.988135 0.573450 -1.382862\n H 1.251450 -0.233889 -0.251872\n H 1.306039 -1.615639 1.684131\n H 2.913591 -2.155103 2.440095\n H 6.743663 -0.876101 0.647718"
  },
  {
    "path": "test/qm7/0268.xyz",
    "content": "12\ncharge = 0\n C 0.941538 -0.218915 0.263822\n C 2.127095 0.229113 -0.154467\n C 2.808300 1.333925 0.404514\n C 3.426289 2.272932 0.851915\n C 4.107543 3.377787 1.410746\n C 5.292420 3.826658 0.991441\n H 0.474003 -1.072977 -0.210104\n H 0.415088 0.254565 1.083797\n H 2.626068 -0.271899 -0.980716\n H 3.609162 3.878119 2.237763\n H 5.818235 3.353925 0.170628\n H 5.759957 4.680778 1.465261"
  },
  {
    "path": "test/qm7/0269.xyz",
    "content": "10\ncharge = 0\n C 1.004270 -0.047914 0.054907\n C 2.334366 -0.017729 0.157167\n C 3.032983 0.329321 1.333185\n C 3.665725 0.621860 2.324491\n C 4.366097 0.951786 3.442509\n C 4.989270 1.244191 4.433382\n H 0.528197 -0.323161 -0.877810\n H 0.366438 0.199908 0.894704\n H 2.947712 -0.271939 -0.704280\n H 5.538533 1.502186 5.307645"
  },
  {
    "path": "test/qm7/0270.xyz",
    "content": "16\ncharge = 0\n C 1.097538 -0.415407 0.857627\n C 2.071874 0.052571 0.090288\n C 3.071070 -0.784068 -0.636112\n C 4.512385 -0.481554 -0.211184\n C 5.516201 -1.256601 -0.997103\n C 6.391323 -2.111242 -0.486325\n H 0.404380 0.246582 1.363725\n H 0.955848 -1.482062 1.004070\n H 2.178745 1.130648 -0.025817\n H 2.980416 -0.601989 -1.714873\n H 2.856331 -1.844988 -0.477453\n H 4.631951 -0.689384 0.856218\n H 4.697236 0.592118 -0.345922\n H 5.502023 -1.098985 -2.075114\n H 6.438735 -2.301427 0.581783\n H 7.093835 -2.648532 -1.112926"
  },
  {
    "path": "test/qm7/0271.xyz",
    "content": "14\ncharge = 0\n C 1.619899 -1.045320 0.123185\n C 2.443399 -0.084917 -0.271866\n C 3.124464 0.885100 0.634403\n C 4.653645 0.789773 0.533526\n C 5.335669 1.761024 1.371178\n C 5.878087 2.571288 2.071755\n H 1.153918 -1.721089 -0.584524\n H 1.377554 -1.186789 1.172182\n H 2.659188 0.020294 -1.334564\n H 2.816372 0.715964 1.669201\n H 2.827248 1.907365 0.375796\n H 4.962892 0.933794 -0.507729\n H 4.974075 -0.219321 0.812512\n H 6.364681 3.287334 2.690533"
  },
  {
    "path": "test/qm7/0272.xyz",
    "content": "10\ncharge = 0\n C 0.894095 0.074068 0.069833\n C 2.097542 0.090338 0.039718\n C 3.509000 0.089097 0.042006\n C 4.253851 0.620390 -0.942103\n C 5.665304 0.619184 -0.939872\n C 6.868750 0.635493 -0.970083\n H -0.170066 0.063800 0.088819\n H 4.000150 -0.371127 0.894472\n H 3.762655 1.080606 -1.794551\n H 7.932909 0.645780 -0.989139"
  },
  {
    "path": "test/qm7/0273.xyz",
    "content": "8\ncharge = 0\n C 1.034766 0.071900 -0.047300\n C 2.241771 0.071900 -0.047300\n C 3.596978 0.071900 -0.047300\n C 4.811444 0.071900 -0.047300\n C 6.166652 0.071900 -0.047300\n C 7.373657 0.071900 -0.047300\n H -0.029684 0.071900 -0.047300\n H 8.438107 0.071900 -0.047300"
  },
  {
    "path": "test/qm7/0274.xyz",
    "content": "12\ncharge = 0\n C 0.895539 -0.064329 0.068254\n C 2.095811 -0.077286 0.066861\n C 3.547810 -0.062400 0.070293\n C 4.111861 1.345393 0.323902\n C 5.563873 1.360275 0.327333\n C 6.764154 1.347709 0.325743\n H -0.168736 -0.061636 0.068429\n H 3.922885 -0.434915 -0.887330\n H 3.921977 -0.745436 0.838375\n H 3.736793 1.717909 1.281527\n H 3.737694 2.028432 -0.444177\n H 7.828430 1.345023 0.325592"
  },
  {
    "path": "test/qm7/0275.xyz",
    "content": "16\ncharge = 0\n C 0.863905 -0.014135 -0.317061\n C 2.335163 0.034151 -0.103394\n C 3.021064 0.641272 0.877514\n C 2.393185 1.419363 1.990352\n C 4.477001 0.540024 0.864320\n C 5.312404 1.076827 1.753625\n H 0.510155 -1.050631 -0.326663\n H 0.602652 0.407878 -1.293390\n H 0.298742 0.525067 0.442368\n H 2.923834 -0.497931 -0.849163\n H 1.307235 1.443753 1.922666\n H 2.754024 2.452251 1.990371\n H 2.660740 0.989736 2.960352\n H 4.893759 -0.033846 0.039079\n H 4.962753 1.659335 2.598326\n H 6.383683 0.946988 1.660499"
  },
  {
    "path": "test/qm7/0276.xyz",
    "content": "14\ncharge = 0\n C 1.047165 -0.182097 -0.169001\n C 2.534818 -0.076336 -0.064650\n C 3.203340 0.750458 0.751108\n C 2.547611 1.711220 1.699046\n C 4.628465 0.750931 0.751575\n C 5.831303 0.786773 0.786940\n H 0.762399 -0.931108 -0.908015\n H 0.590480 0.765898 -0.469590\n H 0.590479 -0.469923 0.782947\n H 3.124354 -0.725076 -0.704732\n H 1.460959 1.655005 1.643581\n H 2.854253 2.737060 1.477414\n H 2.854253 1.503392 2.727771\n H 6.894942 0.807133 0.807028"
  },
  {
    "path": "test/qm7/0277.xyz",
    "content": "16\ncharge = 0\n C 0.762986 0.210922 -0.045954\n C 2.248411 0.259038 -0.116743\n C 3.063831 0.381007 0.933374\n C 4.507304 0.426367 0.848900\n C 5.322727 0.548311 1.899018\n C 6.808153 0.596381 1.828230\n H 0.375644 -0.721541 -0.470192\n H 0.311763 1.024684 -0.623608\n H 0.409477 0.288482 0.984107\n H 2.691795 0.188161 -1.109183\n H 2.631817 0.452774 1.931140\n H 4.939317 0.354617 -0.148868\n H 4.879345 0.619185 2.891459\n H 7.161653 0.519017 0.798150\n H 7.259342 -0.217528 2.405706\n H 7.195543 1.528733 2.252665"
  },
  {
    "path": "test/qm7/0278.xyz",
    "content": "18\ncharge = 0\n C 0.912899 -0.219833 -0.522381\n C 2.395556 -0.301735 -0.655176\n C 3.206910 -0.929317 0.187326\n C 4.696429 -1.016779 0.062002\n C 5.381632 -0.360949 1.258648\n C 5.144875 -2.469077 -0.083994\n H 0.577585 0.820257 -0.455744\n H 0.563275 -0.747176 0.367525\n H 0.412135 -0.653500 -1.394065\n H 2.832588 0.199258 -1.518999\n H 2.775759 -1.433294 1.054810\n H 4.989590 -0.472748 -0.843897\n H 5.100718 -0.864501 2.188930\n H 5.100276 0.690254 1.349744\n H 6.469601 -0.418536 1.165987\n H 4.854862 -3.053557 0.794742\n H 6.231961 -2.534538 -0.181658\n H 4.692857 -2.937529 -0.960760"
  },
  {
    "path": "test/qm7/0279.xyz",
    "content": "16\ncharge = 0\n C 0.940821 -0.099058 0.101768\n C 2.401360 -0.097305 0.388680\n C 3.285282 -0.926404 -0.169536\n C 4.719494 -0.949117 0.090626\n C 5.291441 0.031606 1.066958\n C 5.496490 -1.836187 -0.539605\n H 0.614049 0.870188 -0.289342\n H 0.359646 -0.277197 1.012637\n H 0.676591 -0.867592 -0.627152\n H 2.749219 0.641195 1.107678\n H 2.927158 -1.662166 -0.888120\n H 4.841553 -0.090132 2.056808\n H 5.096703 1.060864 0.751159\n H 6.369559 -0.098290 1.163131\n H 5.080035 -2.545655 -1.246417\n H 6.565797 -1.878240 -0.367771"
  },
  {
    "path": "test/qm7/0280.xyz",
    "content": "14\ncharge = 0\n C 0.975768 0.064441 0.007575\n C 2.462238 0.059101 0.007421\n C 3.218982 0.426493 1.045011\n C 4.636241 0.423650 1.050815\n C 5.841375 0.434837 1.093841\n C 7.290073 0.443880 1.133511\n H 0.585015 0.715756 -0.781248\n H 0.575146 0.406596 0.963640\n H 0.579138 -0.936461 -0.192436\n H 2.957023 -0.267672 -0.903958\n H 2.733462 0.755410 1.962504\n H 7.701542 1.075385 0.341379\n H 7.693825 -0.563535 1.000191\n H 7.653822 0.826680 2.090413"
  },
  {
    "path": "test/qm7/0281.xyz",
    "content": "16\ncharge = 0\n C 0.673620 0.241103 0.042190\n C 2.156230 0.361263 0.132051\n C 3.012500 -0.019276 -0.808415\n C 4.502657 0.108378 -0.717211\n C 5.062922 0.991871 -1.789582\n C 5.930065 0.607808 -2.715614\n H 0.277543 -0.380878 0.851422\n H 0.366102 -0.200056 -0.907939\n H 0.191403 1.219519 0.135888\n H 2.552843 0.794293 1.050254\n H 2.627309 -0.447998 -1.733068\n H 4.969297 -0.880701 -0.793160\n H 4.764830 0.513714 0.267081\n H 4.700134 2.018130 -1.791398\n H 6.308780 -0.409519 -2.748352\n H 6.296155 1.293461 -3.471056"
  },
  {
    "path": "test/qm7/0282.xyz",
    "content": "14\ncharge = 0\n C 0.852293 -0.024054 -0.055615\n C 2.339691 -0.098252 -0.091742\n C 3.111006 -0.427478 0.935195\n C 4.609304 -0.508884 0.873555\n C 5.263480 0.332286 1.866767\n C 5.788216 1.025347 2.694541\n H 0.503385 0.980988 -0.313048\n H 0.463007 -0.277424 0.932144\n H 0.405401 -0.707130 -0.784902\n H 2.813976 0.142098 -1.042863\n H 2.660668 -0.659156 1.898095\n H 4.955345 -0.228846 -0.126424\n H 4.931744 -1.545484 1.035481\n H 6.255894 1.641788 3.425007"
  },
  {
    "path": "test/qm7/0283.xyz",
    "content": "16\ncharge = 0\n C 1.212624 -0.379883 -0.399787\n C 2.574263 0.039370 0.067539\n C 3.134476 1.154609 -0.411000\n C 3.267090 -0.803796 1.057130\n C 4.628874 -0.384728 1.524197\n C 2.706715 -1.918831 1.535957\n H 0.819881 0.331481 -1.126533\n H 0.507058 -0.439701 0.433712\n H 1.239947 -1.366920 -0.870033\n H 2.617066 1.768827 -1.139071\n H 4.114818 1.491762 -0.099575\n H 4.601826 0.602590 1.993871\n H 5.334490 -0.325601 0.690692\n H 5.021408 -1.095826 2.251316\n H 1.726214 -2.255781 1.224815\n H 3.224151 -2.533082 2.263981"
  },
  {
    "path": "test/qm7/0284.xyz",
    "content": "16\ncharge = 0\n C 0.873173 -0.004848 -0.260987\n C 2.346614 -0.193940 -0.431588\n C 2.868357 -0.830341 -1.475371\n C 3.219274 0.386210 0.652900\n C 3.172498 1.883194 0.696162\n C 2.775855 2.605431 1.734349\n H 0.314197 -0.432277 -1.094057\n H 0.622654 1.056982 -0.178757\n H 0.528274 -0.477462 0.665201\n H 2.241502 -1.243108 -2.258486\n H 3.939991 -0.962712 -1.580111\n H 4.251802 0.062223 0.485443\n H 2.906792 -0.008448 1.626911\n H 3.491681 2.388828 -0.213635\n H 2.446915 2.137134 2.657299\n H 2.770122 3.688935 1.703227"
  },
  {
    "path": "test/qm7/0285.xyz",
    "content": "14\ncharge = 0\n C 1.089033 0.022042 -0.187635\n C 2.546574 0.226106 0.065766\n C 3.102466 1.426322 0.178481\n C 3.379072 -1.026603 0.214930\n C 3.337433 -1.894576 -0.953802\n C 3.300349 -2.603947 -1.921470\n H 0.563667 0.973043 -0.277866\n H 0.630111 -0.551939 0.624674\n H 0.933880 -0.553337 -1.104872\n H 2.510718 2.330956 0.092659\n H 4.165228 1.546343 0.358086\n H 3.017116 -1.597246 1.080435\n H 4.417282 -0.757484 0.427909\n H 3.272572 -3.233779 -2.778805"
  },
  {
    "path": "test/qm7/0286.xyz",
    "content": "16\ncharge = 0\n C 0.956886 0.050392 -0.025402\n C 2.464053 -0.213601 -0.100061\n C 2.830469 -1.391332 0.754867\n C 3.638775 -1.351284 1.803753\n C 2.882262 -0.451863 -1.521520\n C 3.729983 0.302993 -2.204665\n H 0.648289 0.237240 1.005353\n H 0.393381 -0.811731 -0.394021\n H 0.685624 0.914474 -0.635631\n H 2.997785 0.666299 0.275219\n H 2.373590 -2.338892 0.470241\n H 4.114983 -0.427192 2.117229\n H 3.856679 -2.238629 2.386759\n H 2.429918 -1.317058 -2.005712\n H 4.203138 1.171576 -1.756696\n H 3.984586 0.081317 -3.234615"
  },
  {
    "path": "test/qm7/0287.xyz",
    "content": "14\ncharge = 0\n C 1.010368 0.086106 0.329404\n C 2.508697 -0.099180 0.051144\n C 2.796762 -1.509534 -0.392208\n C 3.395069 -1.874461 -1.514729\n C 2.994605 0.909739 -0.879967\n C 3.375184 1.751511 -1.646760\n H 0.669879 -0.651035 1.060085\n H 0.435565 -0.045930 -0.588572\n H 0.810891 1.083537 0.723537\n H 3.039183 0.054104 1.001941\n H 2.453890 -2.268870 0.307672\n H 3.747802 -1.139846 -2.230568\n H 3.551453 -2.920805 -1.748803\n H 3.715032 2.500165 -2.322566"
  },
  {
    "path": "test/qm7/0288.xyz",
    "content": "18\ncharge = 0\n C 1.021366 -0.002031 -0.013861\n C 2.530617 -0.048689 -0.018077\n C 3.244659 1.276364 0.101963\n C 3.199970 -1.203306 -0.122667\n C 2.522977 -2.534277 -0.243243\n C 4.695842 -1.284879 -0.130047\n H 0.661463 1.023207 0.079012\n H 0.594114 -0.570100 0.817756\n H 0.594127 -0.411407 -0.934030\n H 2.533086 2.099391 0.176521\n H 3.883261 1.479852 -0.762684\n H 3.883259 1.321156 0.989102\n H 1.436299 -2.466417 -0.237100\n H 2.823674 -3.196313 0.576954\n H 2.823681 -3.038142 -1.169057\n H 5.180165 -0.313692 -0.042069\n H 5.052420 -1.756622 -1.052948\n H 5.052409 -1.914785 0.693064"
  },
  {
    "path": "test/qm7/0289.xyz",
    "content": "16\ncharge = 0\n C 1.044755 0.017371 0.140480\n C 2.525275 0.191788 0.024732\n C 2.993308 1.609781 0.092568\n C 3.330132 -0.870990 -0.126843\n C 4.771251 -0.871514 -0.252519\n C 5.502204 -1.977910 -0.400977\n H 0.524407 0.561835 -0.655591\n H 0.676353 0.428521 1.087142\n H 0.752829 -1.032075 0.085655\n H 2.529335 2.201816 -0.703924\n H 4.072994 1.716408 0.006062\n H 2.682088 2.068083 1.037706\n H 2.862422 -1.853498 -0.161314\n H 5.284957 0.085101 -0.224031\n H 5.039626 -2.959333 -0.435811\n H 6.580655 -1.937783 -0.491925"
  },
  {
    "path": "test/qm7/0290.xyz",
    "content": "14\ncharge = 0\n C 0.951532 -0.037238 0.148161\n C 2.452085 0.021979 0.086238\n C 3.100815 0.955739 -0.890350\n C 3.188829 -0.753262 0.897031\n C 4.602736 -0.763751 0.908001\n C 5.807546 -0.782226 0.927416\n H 0.491697 0.645719 -0.566125\n H 0.585583 0.227175 1.144019\n H 0.585589 -1.043947 -0.071355\n H 2.363011 1.510185 -1.470203\n H 3.744588 0.409367 -1.585491\n H 3.744617 1.674646 -0.375688\n H 2.693607 -1.422068 1.596511\n H 6.871237 -0.798987 0.944796"
  },
  {
    "path": "test/qm7/0291.xyz",
    "content": "18\ncharge = 0\n C 1.019085 -0.134705 0.046712\n C 2.546453 -0.008699 0.032083\n C 2.978056 1.066627 1.020585\n C 3.160282 -1.353267 0.437410\n C 2.978553 0.298887 -1.376725\n C 3.657240 1.354564 -1.803759\n H 0.667733 -0.417553 1.043133\n H 0.679700 -0.898844 -0.657843\n H 0.545379 0.810784 -0.227908\n H 2.645683 0.805815 2.028660\n H 2.545951 2.037843 0.767219\n H 4.065371 1.173133 1.044461\n H 2.821563 -1.643302 1.436136\n H 4.251442 -1.298350 0.448323\n H 2.869628 -2.145140 -0.258253\n H 2.682308 -0.455512 -2.106047\n H 3.984357 2.143575 -1.135646\n H 3.912318 1.466945 -2.851252"
  },
  {
    "path": "test/qm7/0292.xyz",
    "content": "16\ncharge = 0\n C 0.908020 0.014585 0.073202\n C 2.440736 0.015724 0.080613\n C 2.955149 1.353294 0.624410\n C 2.955233 -1.132035 0.956623\n C 2.928865 -0.167460 -1.287541\n C 3.329383 -0.318195 -2.410091\n H 0.532334 0.151017 1.090859\n H 0.520813 -0.929590 -0.314412\n H 0.520821 0.823332 -0.549403\n H 2.596067 1.500265 1.646599\n H 2.602463 2.184843 0.011349\n H 4.046496 1.376344 0.634816\n H 2.597241 -1.005357 1.981895\n H 4.046573 -1.151710 0.971874\n H 2.601910 -2.095369 0.584018\n H 3.684196 -0.451689 -3.404412"
  },
  {
    "path": "test/qm7/0293.xyz",
    "content": "18\ncharge = 0\n C 1.033565 0.249207 -0.164459\n C 2.525242 0.003013 0.075183\n C 2.809888 -0.064764 1.566709\n C 3.014258 -1.194383 -0.706979\n C 2.993545 -1.051776 -2.199334\n C 3.449294 -2.313706 -0.135259\n H 0.703895 1.144750 0.368185\n H 0.445031 -0.597008 0.201005\n H 0.801451 0.390213 -1.221417\n H 3.064303 0.872682 -0.327945\n H 2.250048 -0.875432 2.041730\n H 2.508010 0.867246 2.050297\n H 3.871412 -0.222916 1.768552\n H 3.553215 -0.164247 -2.513335\n H 1.974958 -0.930858 -2.579537\n H 3.431986 -1.923120 -2.687135\n H 3.484566 -2.442107 0.939461\n H 3.789744 -3.150014 -0.736314"
  },
  {
    "path": "test/qm7/0294.xyz",
    "content": "18\ncharge = 0\n C 0.767360 -0.437733 -0.074093\n C 2.259285 -0.149767 -0.152804\n C 2.819423 -0.540820 -1.512557\n C 2.566767 1.321300 0.151657\n C 2.228846 1.734874 1.544765\n C 1.397331 2.712069 1.878814\n H 0.561931 -1.497520 -0.245098\n H 0.225249 0.132938 -0.835414\n H 0.355785 -0.163644 0.899528\n H 2.764887 -0.756656 0.610427\n H 2.355322 0.052108 -2.307328\n H 2.626864 -1.594145 -1.731673\n H 3.899302 -0.378171 -1.563528\n H 2.035441 1.959761 -0.563979\n H 3.639026 1.487582 -0.014925\n H 2.719611 1.171214 2.338055\n H 0.883563 3.300295 1.124253\n H 1.202197 2.963726 2.915000"
  },
  {
    "path": "test/qm7/0295.xyz",
    "content": "16\ncharge = 0\n C 0.998453 0.109061 0.115173\n C 2.510507 -0.035217 0.037036\n C 2.908026 -1.370130 -0.572378\n C 3.105818 1.140926 -0.750947\n C 4.558591 1.164380 -0.771226\n C 5.759544 1.175808 -0.772825\n H 0.557850 -0.704116 0.696660\n H 0.552637 0.079983 -0.884320\n H 0.707699 1.052890 0.583932\n H 2.918533 0.015279 1.053282\n H 2.508088 -1.465988 -1.587286\n H 2.515326 -2.200866 0.018898\n H 3.993439 -1.474577 -0.627685\n H 2.744747 2.083613 -0.325043\n H 2.733205 1.106589 -1.782425\n H 6.823548 1.190477 -0.778247"
  },
  {
    "path": "test/qm7/0296.xyz",
    "content": "12\ncharge = 0\n C 1.062331 0.102641 -0.019393\n C 2.595939 0.025462 0.022953\n C 3.090616 0.027754 1.399230\n C 3.472059 0.046513 2.535937\n C 3.090618 -1.134071 -0.718415\n C 3.472067 -2.082697 -1.344959\n H 0.720863 0.996133 0.504585\n H 0.627474 -0.773703 0.461403\n H 0.720865 0.140762 -1.054492\n H 2.994974 0.922362 -0.469122\n H 3.817741 0.056909 3.542462\n H 3.817753 -2.925967 -1.894591"
  },
  {
    "path": "test/qm7/0297.xyz",
    "content": "16\ncharge = 0\n C 0.903487 -0.061855 0.005931\n C 2.354955 -0.064950 0.019449\n C 3.558081 -0.063702 0.030010\n C 5.018088 -0.082461 0.045908\n C 5.547604 -0.556989 1.399335\n C 5.569918 -0.935992 -1.096146\n H 0.500282 -0.416528 0.957978\n H 0.515834 -0.710965 -0.783464\n H 0.513661 0.944489 -0.167702\n H 5.361893 0.948568 -0.107604\n H 5.232328 -1.584885 1.593450\n H 5.174069 0.070045 2.210456\n H 6.640005 -0.525132 1.411554\n H 5.255377 -1.976014 -0.981820\n H 6.662447 -0.906290 -1.098176\n H 5.212270 -0.579039 -2.063249"
  },
  {
    "path": "test/qm7/0299.xyz",
    "content": "12\ncharge = 0\n C 0.984305 0.084553 -0.053430\n C 2.430622 0.084079 -0.053875\n C 3.638870 0.083700 -0.054148\n C 5.002643 0.083999 -0.053693\n C 6.210892 0.084200 -0.053539\n C 7.657212 0.084547 -0.053424\n H 0.593171 -0.169222 0.935548\n H 0.592559 -0.644778 -0.767618\n H 0.593172 1.067993 -0.327880\n H 8.048724 -0.185675 -1.037884\n H 8.048627 -0.632803 0.672976\n H 8.048304 1.072397 0.204767"
  },
  {
    "path": "test/qm7/0300.xyz",
    "content": "14\ncharge = 0\n C 0.988724 -0.008049 0.063945\n C 2.439524 -0.031466 0.082423\n C 3.641552 -0.052931 0.092641\n C 5.098224 -0.089911 0.126446\n C 5.632580 -0.935130 1.246859\n C 6.484580 -1.935692 1.087479\n H 0.605468 0.965751 0.379153\n H 0.576372 -0.764616 0.736370\n H 0.606402 -0.209627 -0.939945\n H 5.473003 0.935922 0.238883\n H 5.485321 -0.457971 -0.829180\n H 5.275324 -0.679314 2.241195\n H 6.848702 -2.221069 0.105210\n H 6.848645 -2.508196 1.932519"
  },
  {
    "path": "test/qm7/0301.xyz",
    "content": "12\ncharge = 0\n C 0.943684 -0.074769 0.113494\n C 2.392710 -0.047659 0.054730\n C 3.592038 -0.030324 -0.000561\n C 5.049684 -0.001650 -0.057840\n C 5.609909 -0.803072 -1.140833\n C 6.084920 -1.457313 -2.026065\n H 0.596761 -0.470357 1.071254\n H 0.535050 -0.706659 -0.678933\n H 0.526833 0.928066 -0.007794\n H 5.460941 -0.354974 0.895150\n H 5.391816 1.034133 -0.168559\n H 6.500465 -2.039811 -2.813753"
  },
  {
    "path": "test/qm7/0302.xyz",
    "content": "18\ncharge = 0\n C 2.183154 1.601724 -0.263887\n C 2.685057 0.233214 0.184334\n C 3.042938 -0.654360 -0.961952\n C 4.241117 -1.182473 -1.182146\n C 4.603558 -2.055729 -2.337957\n C 5.727157 -1.472367 -3.188157\n H 1.896271 2.217476 0.591852\n H 1.308802 1.506621 -0.913539\n H 2.954309 2.135826 -0.823940\n H 1.903881 -0.249609 0.784916\n H 3.553465 0.348583 0.840318\n H 2.241763 -0.866227 -1.671581\n H 5.044358 -0.964120 -0.476831\n H 3.716830 -2.228618 -2.955677\n H 4.918029 -3.038165 -1.963820\n H 5.431424 -0.513843 -3.621028\n H 5.995525 -2.146252 -4.005225\n H 6.625673 -1.301401 -2.588971"
  },
  {
    "path": "test/qm7/0303.xyz",
    "content": "18\ncharge = 0\n C 1.329692 -0.289467 1.220277\n C 2.699194 -0.665039 0.662161\n C 3.381430 0.490405 0.006114\n C 4.555321 1.047638 0.308329\n C 5.071451 2.218839 -0.470842\n C 5.461643 0.590867 1.408724\n H 0.825496 -1.157947 1.651102\n H 0.684155 0.116247 0.436609\n H 1.420877 0.471986 1.998472\n H 2.569205 -1.465685 -0.077073\n H 3.316331 -1.086769 1.458410\n H 2.825000 0.932401 -0.820768\n H 4.379918 2.516422 -1.260506\n H 6.038567 1.987767 -0.931328\n H 5.237929 3.082135 0.183076\n H 5.062104 -0.246573 1.978670\n H 5.659135 1.411963 2.106394\n H 6.434032 0.289897 1.003568"
  },
  {
    "path": "test/qm7/0304.xyz",
    "content": "16\ncharge = 0\n C 1.693135 0.723323 1.039413\n C 2.789106 0.270690 0.078949\n C 3.095075 -1.182530 0.198724\n C 4.284643 -1.698372 0.516645\n C 4.550306 -3.116645 0.633332\n C 5.735207 -3.638761 0.949998\n H 1.464747 1.782840 0.903088\n H 1.996640 0.571051 2.077605\n H 0.770457 0.159767 0.877529\n H 3.700589 0.851884 0.248151\n H 2.467674 0.486228 -0.948079\n H 2.264826 -1.866342 0.019858\n H 5.122048 -1.026965 0.702528\n H 3.709407 -3.781397 0.445020\n H 6.595950 -3.006707 1.144244\n H 5.882610 -4.709063 1.025184"
  },
  {
    "path": "test/qm7/0305.xyz",
    "content": "14\ncharge = 0\n C 0.837930 -0.258728 -0.098197\n C 2.329300 -0.111344 0.188996\n C 2.727738 1.302732 0.429627\n C 3.304150 1.749178 1.548462\n C 3.674271 3.098845 1.771544\n C 4.000431 4.236312 1.992635\n H 0.581759 -1.299866 -0.305849\n H 0.543227 0.337281 -0.965720\n H 0.241079 0.075837 0.753049\n H 2.893883 -0.497070 -0.669252\n H 2.611236 -0.724639 1.050004\n H 2.518566 2.014049 -0.366952\n H 3.516500 1.051655 2.356373\n H 4.285522 5.244248 2.179590"
  },
  {
    "path": "test/qm7/0306.xyz",
    "content": "18\ncharge = 0\n C 2.507449 -1.094335 -1.140352\n C 2.357663 0.028029 -0.116658\n C 2.812978 1.373486 -0.612922\n C 1.942699 2.357920 -0.818556\n C 4.290724 1.518257 -0.845093\n C 4.771562 2.877396 -1.315914\n H 2.132602 -2.037576 -0.736278\n H 3.550255 -1.251993 -1.423834\n H 1.943790 -0.868545 -2.048777\n H 2.930146 -0.233034 0.782389\n H 1.310569 0.099245 0.189410\n H 0.884413 2.214826 -0.627675\n H 2.245009 3.333564 -1.179469\n H 4.606750 0.754069 -1.565552\n H 4.802878 1.249963 0.088770\n H 4.325048 3.148825 -2.275483\n H 5.856106 2.876550 -1.443455\n H 4.521370 3.661362 -0.597151"
  },
  {
    "path": "test/qm7/0307.xyz",
    "content": "16\ncharge = 0\n C 2.530834 -1.592622 0.671183\n C 2.539969 -0.199734 0.046114\n C 2.977992 -0.199297 -1.391728\n C 2.090887 -0.091664 -2.386031\n C 4.397335 -0.330265 -1.713370\n C 5.405953 -0.365583 -0.844093\n H 2.226009 -1.545156 1.719293\n H 3.515846 -2.060588 0.626694\n H 1.831036 -2.245465 0.144746\n H 3.192919 0.459298 0.628071\n H 1.536579 0.229513 0.106532\n H 1.030607 0.024961 -2.191114\n H 2.402638 -0.114603 -3.424705\n H 4.624562 -0.390072 -2.775583\n H 5.251116 -0.307437 0.227328\n H 6.431285 -0.450276 -1.183126"
  },
  {
    "path": "test/qm7/0308.xyz",
    "content": "14\ncharge = 0\n C 1.019594 0.346397 0.099346\n C 2.477762 -0.077800 -0.019335\n C 2.896087 -1.061013 1.042362\n C 3.288777 -2.306255 0.763126\n C 2.849501 -0.597970 2.390915\n C 2.800305 -0.164868 3.512590\n H 0.767077 1.078470 -0.670733\n H 0.821607 0.798333 1.073503\n H 0.352961 -0.511483 -0.014702\n H 3.118687 0.807524 0.053962\n H 2.663134 -0.527866 -0.998043\n H 3.326525 -2.656971 -0.261963\n H 3.580916 -2.996322 1.544667\n H 2.762356 0.203624 4.510295"
  },
  {
    "path": "test/qm7/0309.xyz",
    "content": "18\ncharge = 0\n C 2.042371 -1.190114 -0.722889\n C 2.607381 0.037116 -0.013595\n C 3.053907 1.132725 -0.943145\n C 1.971396 1.758628 -1.767801\n C 4.338702 1.490130 -0.990892\n C 4.980552 2.536256 -1.838127\n H 1.763158 -1.960724 -0.000475\n H 2.780493 -1.618915 -1.405438\n H 1.149726 -0.948639 -1.304177\n H 3.451011 -0.264201 0.613760\n H 1.840923 0.435139 0.664546\n H 1.136531 2.067838 -1.129747\n H 1.562825 1.046792 -2.492074\n H 2.310746 2.632456 -2.321905\n H 5.021171 0.955765 -0.331210\n H 4.274490 3.063183 -2.479747\n H 5.747750 2.095071 -2.483244\n H 5.489485 3.281206 -1.217462"
  },
  {
    "path": "test/qm7/0310.xyz",
    "content": "18\ncharge = 0\n C 3.026547 -0.520823 1.198376\n C 2.531989 0.142581 -0.075018\n C 3.074494 -0.488999 -1.360676\n C 2.394414 0.119974 -2.584996\n C 4.559127 -0.330661 -1.462480\n C 5.441052 -1.317787 -1.531827\n H 2.608324 -0.036818 2.083924\n H 4.115471 -0.477923 1.273520\n H 2.737574 -1.575378 1.229010\n H 2.796696 1.207302 -0.068176\n H 1.437542 0.103844 -0.109063\n H 2.849112 -1.562978 -1.334724\n H 2.605941 1.191495 -2.654092\n H 1.309456 -0.001777 -2.527913\n H 2.744320 -0.348943 -3.506933\n H 4.916736 0.699648 -1.488829\n H 5.128512 -2.357586 -1.509243\n H 6.504782 -1.126362 -1.615849"
  },
  {
    "path": "test/qm7/0311.xyz",
    "content": "16\ncharge = 0\n C 2.924911 -1.467138 -0.095127\n C 2.544446 -0.010324 0.091787\n C 3.099181 0.922261 -0.992672\n C 2.574379 2.348351 -0.826214\n C 4.557843 0.909229 -1.011730\n C 5.759228 0.911609 -1.009164\n H 2.501654 -2.087306 0.698009\n H 4.009521 -1.594460 -0.080756\n H 2.556595 -1.852027 -1.050387\n H 2.891873 0.347323 1.066733\n H 1.454171 0.094105 0.090686\n H 2.758518 0.542497 -1.965449\n H 2.884375 2.760499 0.136619\n H 1.482620 2.355139 -0.868010\n H 2.955347 3.002322 -1.611948\n H 6.823387 0.913111 -1.013128"
  },
  {
    "path": "test/qm7/0312.xyz",
    "content": "16\ncharge = 0\n C 0.976109 -0.003379 0.006515\n C 2.498038 0.113222 0.039243\n C 3.002676 0.649280 1.294975\n C 3.395550 1.093049 2.342417\n C 3.899053 1.634451 3.596310\n C 5.341133 2.126441 3.499946\n H 0.643604 -0.407669 -0.952101\n H 0.509135 0.972806 0.148428\n H 0.620642 -0.663353 0.799746\n H 2.836714 0.751709 -0.783998\n H 2.947154 -0.870350 -0.136759\n H 3.822370 0.867134 4.374410\n H 3.249752 2.456291 3.917374\n H 6.010000 1.313036 3.213369\n H 5.675075 2.523993 4.460878\n H 5.432696 2.915137 2.751136"
  },
  {
    "path": "test/qm7/0313.xyz",
    "content": "14\ncharge = 0\n C 0.910575 0.015247 0.087660\n C 2.433295 -0.061435 0.009659\n C 2.958131 -1.374091 0.344872\n C 3.385669 -2.467402 0.622804\n C 3.851934 -3.762385 0.962206\n C 5.107465 -4.183367 0.808498\n H 0.565806 1.018049 -0.172920\n H 0.561264 -0.217326 1.095012\n H 0.450666 -0.696071 -0.600295\n H 2.877775 0.680409 0.682808\n H 2.768616 0.208109 -0.998074\n H 3.110430 -4.441987 1.376360\n H 5.875169 -3.537186 0.399838\n H 5.392603 -5.189275 1.090771"
  },
  {
    "path": "test/qm7/0314.xyz",
    "content": "12\ncharge = 0\n C 1.048378 -0.077413 0.051478\n C 2.574445 -0.087836 -0.023629\n C 3.075924 -0.276258 -1.370662\n C 3.474679 -0.434323 -2.500369\n C 3.929878 -0.612480 -3.773286\n C 4.332018 -0.771599 -4.898946\n H 0.723378 0.067076 1.083562\n H 0.635450 -1.019777 -0.311478\n H 0.635329 0.728964 -0.556340\n H 2.975110 -0.882787 0.615274\n H 2.974995 0.851966 0.372571\n H 4.687805 -0.911013 -5.891985"
  },
  {
    "path": "test/qm7/0315.xyz",
    "content": "18\ncharge = 0\n C 1.177789 0.525984 -0.066571\n C 2.685348 0.340266 -0.058338\n C 3.101012 -1.128539 -0.089538\n C 4.580669 -1.319828 -0.126358\n C 5.295119 -1.965216 0.787948\n C 6.774049 -2.147743 0.753325\n H 0.904025 1.583300 -0.043582\n H 0.716219 0.044769 0.800400\n H 0.730770 0.086157 -0.962730\n H 3.116013 0.812470 0.830891\n H 3.125898 0.856337 -0.919046\n H 2.649503 -1.597050 -0.974582\n H 2.684652 -1.647534 0.780950\n H 5.101034 -0.876106 -0.976283\n H 4.772995 -2.405751 1.637272\n H 7.213651 -1.676024 -0.127917\n H 7.042251 -3.209234 0.740594\n H 7.247383 -1.717159 1.641766"
  },
  {
    "path": "test/qm7/0316.xyz",
    "content": "18\ncharge = 0\n C 1.036300 0.268816 0.033013\n C 2.471429 -0.227395 -0.008886\n C 3.479207 0.884414 0.278041\n C 4.915504 0.450414 0.215144\n C 5.367775 -0.539580 1.243633\n C 5.746340 0.928461 -0.706710\n H 0.328165 -0.536477 -0.175288\n H 0.869377 1.057401 -0.706139\n H 0.790189 0.682092 1.015390\n H 2.688791 -0.657748 -0.992356\n H 2.596356 -1.038214 0.715705\n H 3.271440 1.292197 1.276933\n H 3.319407 1.702076 -0.431821\n H 4.824760 -1.485404 1.154742\n H 5.177562 -0.163395 2.254718\n H 6.433420 -0.752704 1.151427\n H 5.415863 1.650706 -1.445722\n H 6.784305 0.616340 -0.752315"
  },
  {
    "path": "test/qm7/0317.xyz",
    "content": "16\ncharge = 0\n C 0.872582 -0.025095 -0.099267\n C 2.390738 -0.035401 -0.104548\n C 2.966397 -0.951624 0.976359\n C 4.420646 -0.981248 0.994366\n C 5.623416 -0.990454 0.991099\n C 7.074832 -1.005702 0.991829\n H 0.477265 0.633229 -0.875813\n H 0.481720 0.323154 0.861085\n H 0.468601 -1.026035 -0.276021\n H 2.776618 0.976686 0.048414\n H 2.763578 -0.362230 -1.079636\n H 2.584803 -1.969130 0.829651\n H 2.598097 -0.629813 1.957809\n H 7.474324 -0.423851 0.157170\n H 7.457998 -2.025416 0.901334\n H 7.472938 -0.579780 1.916439"
  },
  {
    "path": "test/qm7/0318.xyz",
    "content": "18\ncharge = 0\n C 0.875423 0.453635 0.017214\n C 2.394318 0.458991 -0.010015\n C 2.984815 -0.834169 -0.548993\n C 4.510802 -0.830783 -0.580999\n C 5.086083 -2.120256 -1.063290\n C 5.864050 -2.262479 -2.127336\n H 0.477416 1.393857 0.405876\n H 0.494770 -0.354116 0.648748\n H 0.463417 0.308193 -0.985380\n H 2.780251 0.637348 1.000560\n H 2.747987 1.298201 -0.620254\n H 2.605462 -1.018537 -1.560756\n H 2.636584 -1.675567 0.062888\n H 4.880246 -0.628862 0.433313\n H 4.867592 -0.010104 -1.212471\n H 4.821549 -3.004646 -0.484444\n H 6.151514 -1.409881 -2.735586\n H 6.244410 -3.231636 -2.428964"
  },
  {
    "path": "test/qm7/0319.xyz",
    "content": "16\ncharge = 0\n C 1.050057 0.122782 0.095452\n C 2.566995 0.069622 0.039125\n C 3.085082 -0.665852 -1.185539\n C 4.612240 -0.716073 -1.235087\n C 5.126975 -1.415877 -2.399844\n C 5.531499 -1.997273 -3.369554\n H 0.700844 0.655707 0.982562\n H 0.621097 -0.882763 0.121230\n H 0.640679 0.632331 -0.781230\n H 2.952150 -0.416425 0.943239\n H 2.971638 1.088536 0.047682\n H 2.714280 -0.182751 -2.095397\n H 2.693855 -1.688348 -1.199863\n H 4.993890 -1.202443 -0.329928\n H 5.014332 0.303634 -1.225249\n H 5.895887 -2.512010 -4.226600"
  },
  {
    "path": "test/qm7/0320.xyz",
    "content": "13\ncharge = 0\n C -1.267511 0.091772 -0.390433\n C -0.380019 -0.601293 0.680467\n N -0.526622 0.669251 1.450881\n C -0.387048 1.276969 0.094232\n C 0.998054 0.804678 -0.367624\n C 1.002801 -0.466131 0.028997\n H -2.309981 0.183712 -0.083358\n H -1.160554 -0.230626 -1.424657\n H -0.653691 -1.535914 1.167903\n H 0.290680 0.853404 2.031087\n H -0.668124 2.321032 -0.035910\n H 1.739629 1.373333 -0.910365\n H 1.749387 -1.237478 -0.095520"
  },
  {
    "path": "test/qm7/0321.xyz",
    "content": "12\ncharge = 0\n C 0.440980 1.376506 0.474156\n C 0.895691 0.355114 -0.526121\n N 0.867509 -1.016189 -0.119021\n C -0.411566 -1.291186 0.295958\n N -1.289189 -0.389226 0.079414\n C -0.571791 0.744472 -0.436377\n H 0.707150 2.404342 0.262650\n H 0.415672 1.105138 1.523576\n H 1.560579 0.616439 -1.339588\n H 1.665255 -1.464779 0.298346\n H -0.637085 -2.253543 0.743867\n H -1.078284 1.351713 -1.175360"
  },
  {
    "path": "test/qm7/0322.xyz",
    "content": "12\ncharge = 0\n C 0.443747 1.425271 0.424772\n C 0.870798 0.323650 -0.493486\n N 0.845286 -1.030537 -0.023192\n N -0.388569 -1.348821 0.485794\n C -1.214565 -0.423516 0.170774\n C -0.579370 0.753525 -0.459634\n H 0.744136 2.425140 0.139415\n H 0.393976 1.238508 1.491010\n H 1.534716 0.532767 -1.323068\n H 1.600458 -1.361964 0.557136\n H -2.269974 -0.541715 0.378657\n H -1.066038 1.310983 -1.249379"
  },
  {
    "path": "test/qm7/0323.xyz",
    "content": "15\ncharge = 0\n C 0.372280 0.824220 -0.210182\n C -0.690770 -0.177975 0.127867\n C 0.726779 -0.622771 -0.070568\n C 1.532406 -1.145757 1.071031\n C 2.848586 -0.566303 1.403148\n N 1.711815 -0.393118 2.304710\n H 0.675509 1.519777 0.564494\n H 0.381162 1.252474 -1.204441\n H -1.424417 -0.427515 -0.628238\n H -1.071075 -0.176306 1.142539\n H 0.927542 -1.141849 -1.003311\n H 1.395461 -2.210120 1.248816\n H 3.171610 0.285671 0.812346\n H 3.647945 -1.193072 1.783521\n H 1.335558 0.544744 2.212469"
  },
  {
    "path": "test/qm7/0324.xyz",
    "content": "15\ncharge = 0\n C -0.455193 0.852293 0.132539\n C -0.417157 -0.593909 -0.270823\n C 0.834291 0.099767 0.156249\n N 1.371203 -0.242902 1.435534\n C 2.619298 -0.977887 1.428222\n C 2.583246 0.447672 1.825599\n H -0.892501 1.086512 1.094664\n H -0.599886 1.601713 -0.635428\n H -0.535713 -0.843519 -1.317721\n H -0.829790 -1.313154 0.425009\n H 1.562324 0.336144 -0.623781\n H 3.060608 -1.212556 0.462660\n H 2.715835 -1.755405 2.178257\n H 3.000390 1.168096 1.126232\n H 2.653044 0.728933 2.870788"
  },
  {
    "path": "test/qm7/0325.xyz",
    "content": "15\ncharge = 0\n C 0.837925 0.010266 1.042531\n C 0.326263 0.987353 -0.029906\n C -1.195373 0.787861 0.038586\n C -1.208781 -0.762850 0.062661\n C 0.309161 -0.990650 0.000809\n N 0.787940 -0.021324 -1.019817\n H 0.373258 0.029601 2.029095\n H 1.924592 0.001815 1.103297\n H 0.706685 2.004302 -0.126798\n H -1.698878 1.205714 -0.836475\n H -1.642471 1.236452 0.928690\n H -1.719643 -1.198892 -0.799162\n H -1.663352 -1.175808 0.966124\n H 0.671913 -2.016544 -0.064364\n H 0.232760 -0.029794 -1.874281"
  },
  {
    "path": "test/qm7/0326.xyz",
    "content": "15\ncharge = 0\n C 0.765117 1.299235 -0.639193\n C -0.338386 0.988888 0.327758\n C -1.420643 0.024536 -0.127788\n C -0.761379 -1.352476 0.052362\n N 0.686480 -1.147235 -0.017792\n C 0.948024 0.212783 0.379298\n H 1.316099 2.222790 -0.501651\n H 0.631306 1.001672 -1.674480\n H -0.570282 1.720974 1.091074\n H -1.699846 0.202394 -1.171035\n H -2.327336 0.125867 0.472971\n H -1.080800 -2.090112 -0.687634\n H -1.016519 -1.753255 1.039684\n H 1.030349 -1.323979 -0.952019\n H 1.659018 0.363218 1.184666"
  },
  {
    "path": "test/qm7/0327.xyz",
    "content": "15\ncharge = 0\n C 0.686197 1.324278 -0.563636\n C -0.445166 0.989321 0.319417\n C -1.482498 0.006246 -0.192215\n C -0.827096 -1.357145 0.056928\n C 0.672619 -1.066754 -0.008559\n N 0.850232 0.313267 0.471649\n H 1.256287 2.236365 -0.416197\n H 0.624849 0.987150 -1.596529\n H -0.721918 1.667286 1.120754\n H -1.685713 0.161018 -1.255528\n H -2.431156 0.110842 0.336495\n H -1.142389 -2.125892 -0.651929\n H -1.085392 -1.709102 1.059404\n H 1.055854 -1.172222 -1.029845\n H 1.249379 -1.741039 0.627911"
  },
  {
    "path": "test/qm7/0328.xyz",
    "content": "15\ncharge = 0\n C 0.753014 1.316303 0.316393\n C -0.702940 1.244911 -0.169121\n C -0.992324 -0.232969 -0.232782\n N -0.545001 -0.957647 0.962410\n C 0.287387 -0.967275 -0.246216\n C 1.418212 0.027781 -0.191413\n H 0.769106 1.324394 1.406234\n H 1.265587 2.215915 -0.028744\n H -0.805104 1.667364 -1.174461\n H -1.386827 1.786334 0.489576\n H -1.861023 -0.598611 -0.769626\n H -1.047880 -1.835354 1.033794\n H 0.401492 -1.896870 -0.793363\n H 1.818552 0.161886 -1.202036\n H 2.241029 -0.295350 0.451453"
  },
  {
    "path": "test/qm7/0329.xyz",
    "content": "13\ncharge = 0\n C 0.304120 1.412050 -0.344541\n C -0.745529 0.783905 0.492732\n C -1.364753 -0.427540 -0.094418\n C -0.443996 -1.370260 -0.264838\n C 0.886318 -0.901025 0.253217\n N 0.678610 0.481165 0.705701\n H 0.609753 2.437883 -0.164588\n H 0.361137 1.080937 -1.378752\n H -1.261800 1.355771 1.257599\n H -2.412574 -0.500334 -0.356222\n H -0.602725 -2.338959 -0.722834\n H 1.677147 -0.937254 -0.504552\n H 1.229401 -1.509940 1.097906"
  },
  {
    "path": "test/qm7/0330.xyz",
    "content": "13\ncharge = 0\n C 0.988717 -0.969724 0.005461\n C -0.446459 -1.369617 0.215207\n C -1.278413 -0.350385 0.003669\n C -0.530186 0.899418 -0.287725\n N 0.350145 1.378216 0.785186\n C 0.909571 0.523600 -0.247982\n H 1.421958 -1.490454 -0.856024\n H 1.623987 -1.214172 0.865210\n H -0.741187 -2.364359 0.527886\n H -2.358565 -0.394517 0.072639\n H -0.941585 1.666557 -0.933475\n H 0.165909 0.843948 1.630301\n H 1.652208 0.997980 -0.879253"
  },
  {
    "path": "test/qm7/0331.xyz",
    "content": "15\ncharge = 0\n C 0.391127 1.313858 -0.260624\n C -1.051007 1.063726 0.147247\n C -1.380881 -0.390955 0.034422\n C -0.441752 -1.322150 -0.082047\n C 1.017912 -1.003996 -0.057721\n N 1.248085 0.350126 0.404073\n H 0.701899 2.319780 0.031795\n H 0.463745 1.254168 -1.361774\n H -1.725086 1.650903 -0.485945\n H -1.214519 1.405461 1.176399\n H -2.428324 -0.678759 0.039146\n H -0.713419 -2.366838 -0.198515\n H 1.434249 -1.195297 -1.066104\n H 1.528074 -1.698098 0.619733\n H 2.220797 0.597981 0.287295"
  },
  {
    "path": "test/qm7/0332.xyz",
    "content": "11\ncharge = 0\n C -1.400362 -0.076129 -0.018107\n C -0.756096 1.150274 0.004786\n C 0.630287 1.166163 0.043592\n N 1.378790 0.068578 0.060126\n C 0.748487 -1.100800 0.037848\n C -0.632042 -1.228980 -0.001237\n H -2.482726 -0.132485 -0.048577\n H -1.314626 2.078908 -0.007109\n H 1.167414 2.110790 0.062366\n H 1.380945 -1.984527 0.051997\n H -1.090970 -2.210593 -0.017985"
  },
  {
    "path": "test/qm7/0333.xyz",
    "content": "17\ncharge = 0\n C 0.726639 1.262782 -0.212849\n C -0.730629 1.237641 0.230599\n C -1.411101 -0.036854 -0.240498\n N -0.683292 -1.192625 0.249806\n C 0.676319 -1.238282 -0.255449\n C 1.441583 -0.012618 0.215075\n H 1.236354 2.143383 0.188847\n H 0.768202 1.348565 -1.306240\n H -1.266963 2.109294 -0.156120\n H -0.783441 1.278402 1.323834\n H -1.469564 -0.019128 -1.345853\n H -2.436290 -0.082301 0.137081\n H -1.174977 -2.043950 0.013435\n H 0.709113 -1.273040 -1.361459\n H 1.155996 -2.149893 0.111317\n H 2.460497 -0.036094 -0.182733\n H 1.515062 -0.044583 1.307408"
  },
  {
    "path": "test/qm7/0334.xyz",
    "content": "12\ncharge = 0\n C 1.403709 -0.205668 0.120131\n C 0.408222 -1.328863 0.029281\n C -0.893618 -1.077735 -0.049415\n N -1.356653 0.230507 -0.049030\n C -0.441584 1.251126 0.033930\n N 0.814026 1.128109 0.112576\n H 2.126332 -0.262384 -0.705843\n H 2.013296 -0.302533 1.029342\n H 0.756189 -2.354696 0.027945\n H -1.648126 -1.851267 -0.116466\n H -2.335829 0.433297 -0.107901\n H -0.879265 2.249697 0.028552"
  },
  {
    "path": "test/qm7/0335.xyz",
    "content": "10\ncharge = 0\n C -0.649288 -1.245237 -0.023022\n C -1.401158 -0.093607 -0.025976\n C -0.707599 1.106815 0.059610\n N 0.613505 1.187808 0.141869\n N 1.333939 0.084327 0.144700\n C 0.728519 -1.092872 0.065252\n H -1.097778 -2.229603 -0.085988\n H -2.482628 -0.108443 -0.091429\n H -1.226813 2.059784 0.063342\n H 1.392092 -1.951562 0.073631"
  },
  {
    "path": "test/qm7/0336.xyz",
    "content": "12\ncharge = 0\n C 0.296602 -1.399647 0.243149\n C -1.073387 -0.948778 -0.239605\n C -1.227835 0.475831 0.190979\n N -0.257420 1.296422 0.253850\n N 0.976488 0.887892 -0.261975\n C 1.267976 -0.348805 -0.193808\n H 0.579616 -2.370940 -0.164645\n H 0.307050 -1.491125 1.337246\n H -1.878297 -1.558935 0.172261\n H -1.137907 -1.021149 -1.333281\n H -2.191429 0.846885 0.534965\n H 2.262623 -0.625762 -0.538036"
  },
  {
    "path": "test/qm7/0337.xyz",
    "content": "15\ncharge = 0\n C 0.872425 -0.000933 0.919733\n C 0.309056 -1.070579 -0.031096\n C 0.717690 -0.043052 -1.100121\n N 0.368950 1.004033 -0.078952\n C -1.087532 0.765241 0.037583\n C -1.187096 -0.787903 0.077633\n H 1.962369 0.027347 0.958084\n H 0.451890 0.092702 1.924665\n H 0.637306 -2.110834 -0.034531\n H 0.148739 0.010166 -2.032306\n H 1.788989 -0.019859 -1.305130\n H -1.599350 1.205459 -0.819635\n H -1.464370 1.242316 0.943652\n H -1.755120 -1.202628 -0.758037\n H -1.619855 -1.165777 1.006566"
  },
  {
    "path": "test/qm7/0338.xyz",
    "content": "10\ncharge = 0\n C -0.745617 1.089032 0.030713\n C 0.641062 1.158968 0.033807\n N 1.399233 0.070085 0.036504\n C 0.754457 -1.089552 0.036061\n C -0.632222 -1.159488 0.032945\n N -1.390393 -0.070605 0.030259\n H -1.348968 1.992311 0.028539\n H 1.150475 2.118366 0.034118\n H 1.357807 -1.992831 0.038239\n H -1.141635 -2.118886 0.032626"
  },
  {
    "path": "test/qm7/0339.xyz",
    "content": "16\ncharge = 0\n C 0.730895 1.199262 -0.254499\n C -0.716561 1.200214 0.213943\n N -1.443824 0.000742 -0.168656\n C -0.718141 -1.199514 0.214464\n C 0.729340 -1.200618 -0.253936\n N 1.384961 -0.000985 0.231529\n H 1.255521 2.076341 0.136200\n H 0.744065 1.267869 -1.359671\n H -1.242955 2.074776 -0.177672\n H -0.731280 1.268530 1.307397\n H -1.588123 0.000618 -1.172786\n H -1.245676 -2.073558 -0.176775\n H -0.732973 -1.267321 1.307948\n H 0.742460 -1.269784 -1.359074\n H 1.252817 -2.078189 0.137197\n H 2.363884 -0.001673 -0.020287"
  },
  {
    "path": "test/qm7/0340.xyz",
    "content": "10\ncharge = 0\n C -0.744265 1.149696 0.008926\n C 0.639850 1.180342 0.026149\n N 1.373511 0.073368 0.054110\n C 0.698970 -1.069726 0.064627\n N -0.619429 -1.222688 0.050288\n C -1.333661 -0.103078 0.022363\n H -1.334338 2.057116 -0.013838\n H 1.181309 2.122832 0.017295\n H 1.291360 -1.980709 0.087493\n H -2.414727 -0.215754 0.010398"
  },
  {
    "path": "test/qm7/0341.xyz",
    "content": "14\ncharge = 0\n C 0.386706 1.342291 0.287849\n C 1.413184 0.355531 -0.242290\n N 0.933404 -0.987160 -0.003776\n C -0.393354 -1.242801 0.172357\n N -1.357716 -0.418924 0.085101\n C -1.001948 0.957058 -0.206437\n H 0.647189 2.357356 -0.021556\n H 0.395944 1.317809 1.382054\n H 2.376707 0.489107 0.257032\n H 1.576574 0.522666 -1.314760\n H 1.589422 -1.728416 0.156831\n H -0.613713 -2.285148 0.406745\n H -1.755067 1.608040 0.246589\n H -1.071142 1.122682 -1.290330"
  },
  {
    "path": "test/qm7/0342.xyz",
    "content": "12\ncharge = 0\n C 0.434924 1.405314 0.274241\n C 1.138649 0.326014 -0.445726\n C 1.043943 -1.080501 0.083725\n C -0.449468 -1.238935 0.111481\n N -1.113329 -0.263933 -0.354382\n N -0.229663 0.737339 -0.847582\n H 0.711587 2.437675 0.093180\n H 0.035348 1.192896 1.260647\n H 1.923947 0.580123 -1.146724\n H 1.487488 -1.231329 1.072622\n H 1.512600 -1.802559 -0.593509\n H -0.970838 -2.102585 0.512747"
  },
  {
    "path": "test/qm7/0343.xyz",
    "content": "14\ncharge = 0\n C 0.416984 1.421844 0.245525\n C 1.365969 0.321409 -0.192664\n N 0.946389 -0.915717 0.428595\n N -0.340410 -1.316938 0.244129\n C -1.225568 -0.439183 -0.020591\n C -1.001742 1.037680 -0.156877\n H 0.706260 2.379025 -0.193714\n H 0.483765 1.524461 1.331764\n H 2.392391 0.530182 0.117255\n H 1.351610 0.242963 -1.292410\n H 1.563673 -1.697549 0.279688\n H -2.238032 -0.821402 -0.124977\n H -1.737385 1.569111 0.456211\n H -1.210413 1.336523 -1.191424"
  },
  {
    "path": "test/qm7/0344.xyz",
    "content": "14\ncharge = 0\n C -0.379613 0.719688 0.151567\n N -0.367971 -0.685495 -0.241146\n C 0.886690 -0.041341 0.127350\n C 1.535513 -0.518219 1.375083\n C 2.868015 -1.147035 1.317965\n N 2.702886 0.186071 1.893646\n H -0.861024 0.921386 1.102808\n H -0.534913 1.477911 -0.609469\n H -0.443832 -0.782070 -1.246883\n H 1.581939 0.203888 -0.675643\n H 0.836176 -0.847763 2.138594\n H 3.336146 -1.239219 0.341950\n H 3.135492 -1.923568 2.026067\n H 3.003495 0.895475 1.232220"
  },
  {
    "path": "test/qm7/0345.xyz",
    "content": "15\ncharge = 0\n C 0.911103 -0.002518 0.959025\n C 0.328483 -1.032023 -0.039923\n C 0.747726 -0.033460 -1.144584\n C 0.321294 0.984050 -0.061432\n N -1.119857 0.756858 0.118607\n C -1.162386 -0.729821 0.086671\n H 2.000974 0.000041 0.967164\n H 0.506147 0.026099 1.972233\n H 0.631502 -2.078324 -0.047339\n H 0.193055 -0.038596 -2.087375\n H 1.822930 -0.043771 -1.328900\n H 0.593983 2.038324 -0.089364\n H -1.627920 1.135568 -0.671704\n H -1.739702 -1.114487 -0.759586\n H -1.594754 -1.130352 1.008196"
  },
  {
    "path": "test/qm7/0346.xyz",
    "content": "15\ncharge = 0\n C 0.679210 1.178835 -0.744663\n C -0.341072 0.904099 0.315974\n C -1.417865 -0.106703 -0.027930\n N -0.734558 -1.261620 -0.607190\n C 0.612883 -1.283880 -0.041333\n C 0.958299 0.150883 0.307397\n H 1.221658 2.113932 -0.685062\n H 0.478179 0.843574 -1.757948\n H -0.546256 1.663955 1.060324\n H -2.172966 0.268672 -0.724055\n H -1.938344 -0.403770 0.890371\n H -0.679620 -1.155427 -1.610055\n H 1.306962 -1.748562 -0.747024\n H 0.622820 -1.888418 0.873467\n H 1.726970 0.346219 1.045319"
  },
  {
    "path": "test/qm7/0347.xyz",
    "content": "14\ncharge = 0\n C 0.622587 1.273523 -0.069031\n N -0.747470 1.283829 -0.574204\n C -1.408468 0.088912 -0.056882\n C -0.311115 -0.921965 0.206053\n N 0.662419 -1.136313 -0.854624\n C 0.964528 -0.177933 0.198440\n H 0.687134 1.832767 0.872646\n H 1.295625 1.758887 -0.781697\n H -0.759033 1.293336 -1.582849\n H -2.168627 -0.261611 -0.760971\n H -1.918586 0.312966 0.888242\n H -0.501188 -1.768413 0.856869\n H 0.375755 -0.653428 -1.702694\n H 1.800638 -0.425858 0.843121"
  },
  {
    "path": "test/qm7/0348.xyz",
    "content": "12\ncharge = 0\n C 0.435627 1.438455 0.259035\n C 1.042397 0.306645 -0.459575\n C 0.968306 -1.067387 0.179245\n N -0.459734 -1.315805 0.381877\n C -1.082654 -0.340521 -0.127865\n N -0.347315 0.702741 -0.752899\n H 0.689683 2.454677 -0.019178\n H 0.154928 1.292313 1.297974\n H 1.764410 0.500440 -1.243872\n H 1.497713 -1.146395 1.133022\n H 1.378443 -1.836644 -0.482264\n H -2.166103 -0.265800 -0.126789"
  },
  {
    "path": "test/qm7/0349.xyz",
    "content": "12\ncharge = 0\n C 0.291403 -1.434985 0.020655\n N -1.022001 -0.806358 0.011910\n N -1.301819 0.490758 -0.000808\n C -0.333091 1.334785 -0.007696\n C 1.053568 0.914072 -0.002080\n C 1.356133 -0.382594 0.011112\n H 0.405256 -2.099834 -0.851236\n H 0.402662 -2.081295 0.906739\n H -1.837704 -1.389033 0.016789\n H -0.609600 2.381503 -0.018173\n H 1.834709 1.665767 -0.008768\n H 2.385584 -0.723285 0.015565"
  },
  {
    "path": "test/qm7/0350.xyz",
    "content": "17\ncharge = 0\n C 0.935272 0.207306 -0.200248\n C 2.433822 0.174655 -0.114337\n C 3.221941 -0.782043 -0.959433\n C 3.274986 0.692051 -1.236336\n C 4.530882 1.462546 -0.952910\n N 4.232278 2.849666 -0.617396\n H 0.481447 -0.556782 0.437303\n H 0.599946 0.023481 -1.224867\n H 0.543287 1.179943 0.109403\n H 2.837763 0.366938 0.875509\n H 2.676375 -1.413030 -1.651625\n H 4.102722 -1.246912 -0.530945\n H 2.729811 1.024339 -2.117745\n H 5.217250 1.354621 -1.808730\n H 5.033707 1.008689 -0.091986\n H 3.758632 3.300149 -1.391761\n H 5.087860 3.368192 -0.460106"
  },
  {
    "path": "test/qm7/0351.xyz",
    "content": "17\ncharge = 0\n C 0.812032 -0.308698 -0.739983\n C 1.955304 0.537519 -0.257247\n C 3.369126 0.027128 -0.276080\n C 2.970719 1.162670 -1.173102\n C 2.907595 0.935765 -2.662543\n N 3.433687 2.456643 -0.739851\n H 0.442692 -0.948670 0.066117\n H 1.103979 -0.963753 -1.563423\n H -0.025918 0.304539 -1.084378\n H 1.723038 1.166586 0.596283\n H 3.543418 -0.938166 -0.738932\n H 4.009206 0.258758 0.565656\n H 2.579427 -0.072727 -2.920060\n H 3.896098 1.083727 -3.108975\n H 2.219451 1.643493 -3.136733\n H 4.368555 2.633581 -1.091253\n H 2.834892 3.188127 -1.107207"
  },
  {
    "path": "test/qm7/0352.xyz",
    "content": "13\ncharge = 0\n C 0.979687 0.087181 0.042097\n C 2.478895 0.035942 0.072631\n C 3.238656 -0.753487 -0.934130\n C 3.260800 0.756442 -1.002735\n C 4.458843 1.456386 -0.656387\n N 5.423021 2.016224 -0.368556\n H 0.552988 -0.763655 0.579019\n H 0.607256 0.052994 -0.984945\n H 0.604590 1.001999 0.506607\n H 2.927535 0.086875 1.058987\n H 2.682179 -1.258100 -1.714636\n H 4.152605 -1.245946 -0.629524\n H 2.686355 1.223853 -1.794618"
  },
  {
    "path": "test/qm7/0353.xyz",
    "content": "17\ncharge = 0\n C 0.948327 0.071144 -0.108941\n C 2.453958 0.106799 -0.017277\n C 3.153237 1.143333 0.884269\n C 4.215846 0.078199 1.213347\n C 3.203213 -0.991882 0.783123\n N 3.714578 -2.196424 0.184803\n H 0.552087 0.956288 -0.614634\n H 0.499296 0.030381 0.888086\n H 0.604605 -0.806180 -0.665877\n H 2.896430 0.153374 -1.020552\n H 2.540281 1.379195 1.758650\n H 3.485416 2.077307 0.429360\n H 4.619921 0.027600 2.225112\n H 5.048508 0.120170 0.504891\n H 2.588329 -1.276209 1.645286\n H 4.220860 -1.986807 -0.667447\n H 2.969619 -2.839389 -0.053017"
  },
  {
    "path": "test/qm7/0354.xyz",
    "content": "17\ncharge = 0\n C 0.831614 0.092807 -0.221418\n C 2.305680 0.059846 0.083623\n C 2.637982 -0.037308 1.547221\n C 3.201730 -0.642195 -0.902792\n C 3.216426 0.850719 -0.832044\n N 4.406846 1.532927 -0.423538\n H 0.338206 -0.830330 0.099825\n H 0.651488 0.207984 -1.293219\n H 0.342436 0.927029 0.291721\n H 2.252714 -0.968146 1.974092\n H 2.190039 0.791307 2.105829\n H 3.714689 -0.012969 1.726043\n H 2.758702 -1.122318 -1.767508\n H 4.069669 -1.159537 -0.505893\n H 2.702998 1.360912 -1.643615\n H 5.066069 0.912122 0.023292\n H 4.207003 2.292660 0.214882"
  },
  {
    "path": "test/qm7/0355.xyz",
    "content": "17\ncharge = 0\n C 0.984631 0.118372 -0.133946\n C 2.484388 0.052981 -0.065633\n C 3.302916 -0.828363 -0.983100\n C 2.691690 -1.725061 -2.022877\n C 3.350853 0.653847 -1.142842\n N 4.570695 1.367755 -0.896725\n H 0.517196 -0.732761 0.370244\n H 0.625858 0.125552 -1.165278\n H 0.613665 1.029703 0.343607\n H 2.891849 0.142967 0.938406\n H 4.186448 -1.251911 -0.509948\n H 2.365186 -2.674332 -1.588467\n H 1.823912 -1.265134 -2.498815\n H 3.414516 -1.950796 -2.811490\n H 2.806399 1.039347 -2.002589\n H 5.186713 0.833031 -0.298237\n H 4.389386 2.249701 -0.432230"
  },
  {
    "path": "test/qm7/0356.xyz",
    "content": "17\ncharge = 0\n C 0.919577 -0.058376 -0.088467\n C 2.423003 -0.083652 0.057894\n C 3.026487 1.145271 0.752662\n C 4.351391 0.634723 1.339733\n C 4.257989 -0.904620 1.199199\n N 2.883706 -1.229759 0.835208\n H 0.600221 0.795626 -0.689759\n H 0.438079 0.028160 0.891659\n H 0.557592 -0.970086 -0.567748\n H 2.875770 -0.176136 -0.939320\n H 2.348874 1.469976 1.549691\n H 3.157066 1.992434 0.075230\n H 4.466971 0.937816 2.382342\n H 5.214626 1.027072 0.797741\n H 4.550031 -1.439002 2.104821\n H 4.919985 -1.247054 0.397271\n H 2.319032 -1.289694 1.677255"
  },
  {
    "path": "test/qm7/0357.xyz",
    "content": "17\ncharge = 0\n C 1.181694 -0.209451 0.480029\n C 2.591918 0.044604 -0.028922\n C 2.602173 0.265094 -1.526156\n C 3.354868 1.077799 0.834130\n C 4.002060 -0.123835 1.535452\n N 3.569258 -0.979166 0.420119\n H 0.520715 0.629939 0.246231\n H 1.170968 -0.354610 1.563802\n H 0.760937 -1.104622 0.011163\n H 1.999803 1.136848 -1.798750\n H 3.623179 0.418275 -1.879428\n H 2.191201 -0.604703 -2.047385\n H 2.750569 1.749842 1.443735\n H 4.068162 1.660347 0.249813\n H 3.527119 -0.352681 2.497653\n H 5.084518 -0.092783 1.684239\n H 3.164559 -1.869767 0.683897"
  },
  {
    "path": "test/qm7/0358.xyz",
    "content": "17\ncharge = 0\n C 1.073149 -0.103473 0.469939\n C 2.389520 0.100636 -0.251295\n C 3.254525 1.250033 0.299744\n C 4.083740 0.164140 1.010029\n C 5.588686 0.241685 0.947838\n N 3.466126 -0.838546 0.120396\n H 0.361425 0.686643 0.213668\n H 1.209779 -0.095652 1.555564\n H 0.620969 -1.059802 0.190392\n H 2.212252 0.126065 -1.332066\n H 2.751171 1.986365 0.926946\n H 3.825678 1.762014 -0.476327\n H 3.765729 0.057757 2.057142\n H 5.959193 1.088094 1.533706\n H 6.044781 -0.668535 1.346917\n H 5.918594 0.358777 -0.086889\n H 3.156695 -1.693601 0.567495"
  },
  {
    "path": "test/qm7/0359.xyz",
    "content": "13\ncharge = 0\n C 1.041450 0.012348 -0.064743\n C 2.524100 0.095119 -0.059834\n C 3.367428 1.179350 -0.057268\n C 4.700498 0.695362 -0.052731\n C 4.634389 -0.671974 -0.052656\n N 3.313045 -1.020871 -0.056969\n H 0.616309 1.015930 -0.066366\n H 0.655507 -0.508723 0.817604\n H 0.661379 -0.509093 -0.949418\n H 3.053078 2.212043 -0.058537\n H 5.604776 1.283513 -0.049852\n H 5.411340 -1.419333 -0.049912\n H 2.968191 -1.963571 -0.057908"
  },
  {
    "path": "test/qm7/0360.xyz",
    "content": "17\ncharge = 0\n C 1.070098 -0.104276 -0.050391\n C 2.573818 -0.023579 0.010740\n C 3.253624 1.049561 0.877865\n C 4.238351 -0.060989 1.266341\n N 3.251196 -1.045576 0.821707\n C 3.717600 -2.239648 0.177284\n H 0.658824 0.752160 -0.592035\n H 0.649339 -0.116889 0.957484\n H 0.743997 -1.011206 -0.567212\n H 2.992050 0.005576 -1.012005\n H 2.621897 1.355184 1.713362\n H 3.652689 1.928656 0.374630\n H 4.546303 -0.148130 2.311881\n H 5.138359 -0.046244 0.629656\n H 4.263523 -2.861038 0.892042\n H 4.387120 -2.030856 -0.677563\n H 2.869912 -2.824784 -0.188578"
  },
  {
    "path": "test/qm7/0361.xyz",
    "content": "17\ncharge = 0\n C 0.925662 0.150443 -0.136719\n C 2.421242 0.043389 -0.152304\n C 3.199278 -0.791657 -1.106202\n C 2.595372 -1.641595 -2.183864\n N 3.148336 0.649890 -1.249957\n C 4.347126 1.379273 -0.910837\n H 0.487020 -0.621506 0.501583\n H 0.509085 0.047772 -1.138681\n H 0.615588 1.123771 0.253067\n H 2.887768 0.150167 0.828652\n H 4.131316 -1.184528 -0.695982\n H 2.371275 -2.644064 -1.808931\n H 1.674456 -1.202547 -2.567473\n H 3.288198 -1.744821 -3.023379\n H 5.013030 1.413423 -1.776762\n H 4.899739 0.932007 -0.068533\n H 4.087898 2.406502 -0.642478"
  },
  {
    "path": "test/qm7/0362.xyz",
    "content": "17\ncharge = 0\n C 0.952155 0.004357 0.195234\n C 2.465486 -0.006866 0.098200\n C 3.156342 1.218756 0.738694\n C 4.282005 0.637189 1.603870\n N 4.467471 -0.700343 1.061542\n C 3.125837 -1.189089 0.806426\n H 0.527747 0.862342 -0.332343\n H 0.627988 0.061602 1.238875\n H 0.516391 -0.899368 -0.240068\n H 2.752362 -0.053505 -0.956489\n H 2.455433 1.799105 1.343457\n H 3.550901 1.886823 -0.028665\n H 3.966294 0.622481 2.660474\n H 5.208506 1.213437 1.544568\n H 4.990719 -1.300707 1.685236\n H 2.566033 -1.417321 1.732818\n H 3.143629 -2.094685 0.194352"
  },
  {
    "path": "test/qm7/0363.xyz",
    "content": "15\ncharge = 0\n C 1.156181 -0.104166 0.359201\n C 2.440376 -0.045909 0.036407\n C 3.293838 1.193443 -0.072925\n C 4.570654 0.672726 -0.744784\n N 4.704550 -0.721409 -0.332985\n C 3.333491 -1.224748 -0.301406\n H 0.579968 0.789528 0.572910\n H 0.630330 -1.051379 0.420401\n H 3.526024 1.575108 0.927870\n H 2.800336 1.997973 -0.622435\n H 5.466260 1.240259 -0.488122\n H 4.461101 0.704062 -1.834441\n H 5.081591 -0.746259 0.607543\n H 3.232214 -2.054843 0.400222\n H 3.071986 -1.608365 -1.295667"
  },
  {
    "path": "test/qm7/0365.xyz",
    "content": "17\ncharge = 0\n C 0.855354 0.000756 0.212749\n C 2.363427 0.009551 0.102066\n C 2.819564 -0.007097 -1.345579\n C 3.121878 1.070494 0.934132\n N 4.093243 0.038022 1.321126\n C 3.136155 -1.017815 0.962641\n H 0.421706 0.873485 -0.285196\n H 0.530196 0.012778 1.256099\n H 0.433763 -0.891085 -0.261106\n H 2.440658 0.867134 -1.883556\n H 2.452729 -0.900781 -1.859418\n H 3.910023 -0.000493 -1.407145\n H 2.507802 1.447956 1.763450\n H 3.548160 1.921137 0.392298\n H 4.392659 0.053249 2.286814\n H 2.527139 -1.380851 1.802069\n H 3.574125 -1.877029 0.444157"
  },
  {
    "path": "test/qm7/0366.xyz",
    "content": "17\ncharge = 0\n C 0.997610 -0.046703 0.045310\n C 2.506586 -0.072681 -0.001505\n C 3.292494 1.011518 0.768540\n C 4.302920 -0.059603 1.222725\n N 5.534969 -0.007563 0.461959\n C 3.256862 -1.136726 0.828119\n H 0.597037 0.829650 -0.472434\n H 0.643219 -0.012904 1.080140\n H 0.567866 -0.935848 -0.424971\n H 2.837926 -0.106221 -1.044590\n H 2.711700 1.404540 1.606948\n H 3.705020 1.850753 0.204521\n H 4.567453 -0.037998 2.282490\n H 5.341318 0.004555 -0.533251\n H 6.097917 -0.831139 0.640811\n H 2.661678 -1.459840 1.687799\n H 3.632326 -2.022491 0.309389"
  },
  {
    "path": "test/qm7/0367.xyz",
    "content": "13\ncharge = 0\n C 0.912065 0.119019 -0.034335\n C 2.402426 0.088492 -0.029497\n C 3.242658 1.174323 -0.026510\n N 4.530950 0.720358 -0.022432\n C 4.538103 -0.641124 -0.022724\n C 3.234206 -1.064057 -0.027057\n H 0.539920 1.145317 -0.035318\n H 0.496696 -0.382857 0.844344\n H 0.502418 -0.382468 -0.915919\n H 3.019529 2.229864 -0.026989\n H 5.347493 1.302403 -0.019649\n H 5.461337 -1.198077 -0.019853\n H 2.906280 -2.092782 -0.028360"
  },
  {
    "path": "test/qm7/0368.xyz",
    "content": "12\ncharge = 0\n C 1.069785 0.092701 -0.020472\n C 2.553730 -0.009954 -0.024381\n N 3.306553 1.080705 -0.028680\n N 4.564131 0.633833 -0.031271\n C 4.647896 -0.709600 -0.028789\n C 3.355643 -1.171928 -0.024262\n H 0.772220 1.141224 -0.021631\n H 0.640720 -0.387580 0.862729\n H 0.635848 -0.390903 -0.899470\n H 5.318323 1.296507 -0.034704\n H 5.596113 -1.223896 -0.030384\n H 3.033349 -2.200606 -0.021284"
  },
  {
    "path": "test/qm7/0369.xyz",
    "content": "14\ncharge = 0\n C 0.971570 0.063721 0.372947\n C 2.390183 0.081287 -0.148762\n C 2.831205 -1.162187 -0.924314\n C 3.772260 -0.532280 -1.909310\n N 3.626019 0.729574 -2.004388\n N 2.605545 1.121029 -1.164235\n H 0.841328 -0.728961 1.113634\n H 0.267890 -0.102442 -0.445496\n H 0.715096 1.011194 0.853490\n H 3.089504 0.232634 0.689977\n H 1.982129 -1.621478 -1.449863\n H 3.287008 -1.928578 -0.296463\n H 4.472443 -1.050716 -2.552044\n H 2.781140 2.050902 -0.811274"
  },
  {
    "path": "test/qm7/0370.xyz",
    "content": "14\ncharge = 0\n C 1.240253 0.452988 0.076491\n C 2.662999 -0.018966 0.135275\n C 3.202799 -0.905055 -0.935086\n N 3.655696 0.455557 -0.804107\n C 3.452870 1.428969 -1.766976\n N 3.055398 2.619316 -1.601631\n H 0.593774 -0.270667 0.578759\n H 0.896441 0.566316 -0.952829\n H 1.113342 1.414926 0.579297\n H 3.057659 -0.163059 1.138582\n H 2.529777 -1.137611 -1.757118\n H 3.929088 -1.676280 -0.698932\n H 3.756831 1.110328 -2.767297\n H 2.825562 2.794547 -0.623138"
  },
  {
    "path": "test/qm7/0371.xyz",
    "content": "14\ncharge = 0\n C 1.036583 0.012968 0.107880\n C 2.524461 -0.036846 0.282047\n C 3.396867 -0.692391 -0.699977\n N 3.439978 0.771333 -0.552385\n N 2.765830 1.393243 -1.631477\n C 3.340683 2.454825 -1.998501\n H 0.581552 -0.833565 0.628454\n H 0.752826 -0.027646 -0.942059\n H 0.624534 0.930802 0.535548\n H 2.860465 -0.028851 1.315300\n H 2.924115 -1.058391 -1.605622\n H 4.307816 -1.199881 -0.404181\n H 2.904050 3.007361 -2.825942\n H 4.247930 2.824040 -1.516105"
  },
  {
    "path": "test/qm7/0372.xyz",
    "content": "17\ncharge = 0\n C 1.015269 0.004585 0.065503\n C 2.522890 0.004146 0.085394\n C 3.272759 1.035124 0.945192\n N 4.242927 -0.012917 1.297039\n C 3.272869 -1.056842 0.917355\n C 3.847157 -2.272371 0.235401\n H 0.624718 0.888496 -0.446591\n H 0.607430 0.000009 1.080280\n H 0.624927 -0.874464 -0.455389\n H 2.923207 0.010112 -0.933043\n H 2.652008 1.374430 1.787095\n H 3.700268 1.909735 0.447228\n H 4.548572 -0.024988 2.261956\n H 2.637926 -1.366668 1.763719\n H 4.475748 -1.971954 -0.605869\n H 3.049955 -2.923862 -0.134689\n H 4.462360 -2.857561 0.924720"
  },
  {
    "path": "test/qm7/0373.xyz",
    "content": "16\ncharge = 0\n C 0.983271 0.103075 -0.048850\n C 2.483799 0.096232 -0.038540\n C 3.277069 -0.691371 -1.067911\n N 2.694002 -1.467711 -2.119540\n C 3.270562 0.794562 -1.121777\n N 4.475392 1.538090 -0.900766\n H 0.571972 -0.754336 0.492732\n H 0.593063 0.061270 -1.068402\n H 0.586036 1.009268 0.416657\n H 2.940827 0.126735 0.947402\n H 4.198803 -1.125669 -0.685908\n H 2.165885 -0.898199 -2.764368\n H 2.083924 -2.191953 -1.762814\n H 2.656053 1.212460 -1.918538\n H 5.189949 0.960104 -0.479929\n H 4.313694 2.325744 -0.285548"
  },
  {
    "path": "test/qm7/0374.xyz",
    "content": "17\ncharge = 0\n C 0.828454 -0.109896 -0.228859\n C 2.320481 -0.104537 -0.029707\n C 2.722230 -0.071953 1.430995\n N 4.157477 -0.172034 1.637817\n C 3.158725 -0.865975 -1.011977\n C 3.160137 0.636638 -1.020428\n H 0.369741 -0.992123 0.229348\n H 0.573228 -0.114641 -1.290713\n H 0.367468 0.776165 0.220057\n H 2.153107 -0.854115 1.959458\n H 2.389326 0.884593 1.849725\n H 4.462935 -1.135328 1.592796\n H 4.411091 0.175158 2.552302\n H 2.646741 -1.387297 -1.812427\n H 4.062773 -1.350988 -0.665003\n H 2.656606 1.147777 -1.832675\n H 4.054081 1.118465 -0.644298"
  },
  {
    "path": "test/qm7/0375.xyz",
    "content": "17\ncharge = 0\n C 0.956669 0.088950 0.502570\n C 2.243040 0.078942 -0.293824\n C 3.287928 1.115432 0.162135\n N 3.933198 0.074822 0.963683\n C 5.362845 0.067327 1.066243\n C 3.276786 -0.965089 0.170297\n H 0.357432 0.974384 0.272983\n H 1.169353 0.092011 1.574591\n H 0.347989 -0.791797 0.279894\n H 2.035672 0.075849 -1.364824\n H 2.933871 1.985003 0.725906\n H 3.916567 1.462603 -0.674038\n H 5.702809 0.950040 1.614279\n H 5.864382 0.061190 0.080454\n H 5.692945 -0.815435 1.620210\n H 2.913491 -1.826382 0.740853\n H 3.901644 -1.325450 -0.663121"
  },
  {
    "path": "test/qm7/0376.xyz",
    "content": "12\ncharge = 0\n C 1.144548 -0.006219 0.168489\n C 2.458603 -0.053140 -0.041310\n C 3.392089 -1.248120 -0.101996\n N 4.731186 -0.717740 -0.359886\n C 4.591701 0.542689 -0.433090\n N 3.313336 1.019044 -0.261676\n H 0.586326 -0.918141 0.328507\n H 0.598081 0.928515 0.186128\n H 3.107805 -1.944781 -0.896309\n H 3.389065 -1.812964 0.835041\n H 5.404909 1.236994 -0.617997\n H 3.037651 1.983251 -0.290202"
  },
  {
    "path": "test/qm7/0377.xyz",
    "content": "16\ncharge = 0\n C 1.147974 0.496716 -0.219759\n C 2.394617 -0.330953 -0.072905\n C 2.890967 -0.524718 1.338157\n N 3.302269 0.754271 1.893920\n C 2.697497 -1.362001 -1.082565\n N 3.487621 -0.129819 -1.029192\n H 0.301071 0.015981 0.277989\n H 0.886274 0.629157 -1.272913\n H 1.289721 1.478489 0.236754\n H 3.692421 -1.277457 1.318431\n H 2.078834 -0.927669 1.952907\n H 4.100913 1.095126 1.370542\n H 3.596699 0.650449 2.856247\n H 1.992902 -1.489989 -1.898798\n H 3.234671 -2.262212 -0.801015\n H 3.192358 0.502218 -1.766000"
  },
  {
    "path": "test/qm7/0378.xyz",
    "content": "14\ncharge = 0\n C 0.973158 -0.011154 0.011999\n C 2.489453 -0.076719 -0.052043\n C 3.011081 -1.273376 -0.879545\n N 3.345042 -0.744242 -2.202339\n C 3.339949 0.519860 -2.074232\n N 3.061551 1.029205 -0.824629\n H 0.577888 -0.856397 0.581159\n H 0.544989 -0.047467 -0.993436\n H 0.632871 0.906266 0.500736\n H 2.903922 -0.079165 0.959300\n H 2.271624 -2.074935 -0.958903\n H 3.913937 -1.704266 -0.432869\n H 3.581041 1.201160 -2.885661\n H 2.621504 1.934619 -0.763727"
  },
  {
    "path": "test/qm7/0379.xyz",
    "content": "12\ncharge = 0\n C 0.924382 -0.096431 0.042387\n C 2.405659 -0.035360 0.046138\n C 3.286587 1.010704 0.047648\n N 4.581911 0.566796 0.051291\n C 4.498074 -0.734750 0.051983\n N 3.205281 -1.150955 0.048979\n H 0.516300 0.914344 0.040642\n H 0.532359 -0.610524 0.925579\n H 0.536886 -0.611749 -0.842087\n H 3.050109 2.064333 0.046296\n H 5.328474 -1.425487 0.054596\n H 2.887959 -2.104511 0.048848"
  },
  {
    "path": "test/qm7/0380.xyz",
    "content": "10\ncharge = 0\n C 0.967284 -0.028672 0.054228\n C 2.300332 -0.028670 0.052497\n C 3.231424 1.093826 0.050575\n N 4.446380 0.686834 0.049175\n N 4.446383 -0.744168 0.050123\n C 3.231429 -1.151164 0.052062\n H 0.401551 0.896623 0.054361\n H 0.401555 -0.953969 0.055587\n H 2.982771 2.147939 0.050209\n H 2.982781 -2.205278 0.053093"
  },
  {
    "path": "test/qm7/0381.xyz",
    "content": "12\ncharge = 0\n C 1.047539 0.005148 -0.095723\n C 2.363241 -0.010327 0.125098\n C 3.278490 -1.214142 0.196380\n N 4.553038 -0.579263 0.455113\n N 4.479604 0.749045 0.534440\n C 3.254808 1.114089 0.353065\n H 0.479541 -0.903623 -0.254220\n H 0.502558 0.940938 -0.123065\n H 3.287422 -1.778684 -0.742772\n H 2.993079 -1.899129 1.002685\n H 5.439749 -1.025932 0.573974\n H 2.983352 2.159181 0.379415"
  },
  {
    "path": "test/qm7/0382.xyz",
    "content": "12\ncharge = 0\n C 0.944313 -0.025904 0.163395\n C 2.471063 -0.025436 0.127252\n C 3.103396 1.088702 -0.632841\n N 3.885176 0.685603 -1.556910\n N 3.885701 -0.743538 -1.553471\n C 3.104204 -1.142756 -0.627479\n H 0.570824 0.857965 0.683292\n H 0.571465 -0.907539 0.687530\n H 0.534223 -0.028481 -0.847815\n H 2.857410 -0.022818 1.157540\n H 2.949468 2.147235 -0.452727\n H 2.951046 -2.200523 -0.442276"
  },
  {
    "path": "test/qm7/0383.xyz",
    "content": "14\ncharge = 0\n C 0.942948 -0.067153 -0.325245\n C 2.402545 -0.088739 0.088496\n C 2.867950 -1.373815 0.777029\n N 3.914763 -0.874909 1.669544\n N 3.613220 0.427265 2.012994\n C 2.797518 0.897224 1.155880\n H 0.733507 -0.834116 -1.074930\n H 0.670586 0.898561 -0.757691\n H 0.292030 -0.247119 0.534071\n H 3.028224 0.100586 -0.796716\n H 3.260020 -2.122468 0.087804\n H 2.030617 -1.813631 1.341354\n H 4.089979 -1.422376 2.499200\n H 2.496693 1.937281 1.198911"
  },
  {
    "path": "test/qm7/0384.xyz",
    "content": "12\ncharge = 0\n C 0.892316 -0.047118 -0.058849\n C 2.381871 -0.042219 -0.055154\n C 3.226706 1.043873 -0.052317\n N 4.485461 0.557193 -0.049529\n N 4.531884 -0.771767 -0.050321\n C 3.262256 -1.144211 -0.053725\n H 0.495887 0.969600 -0.059161\n H 0.490568 -0.558068 0.820188\n H 0.494932 -0.556907 -0.940541\n H 3.023677 2.103697 -0.052096\n H 5.344144 1.077618 -0.047047\n H 3.015710 -2.196483 -0.055056"
  },
  {
    "path": "test/qm7/0385.xyz",
    "content": "17\ncharge = 0\n C 0.976134 0.074141 -0.164792\n C 2.474034 0.140458 -0.131533\n N 3.287001 -0.585748 -1.112634\n C 3.306422 0.883566 -1.106645\n C 2.687307 1.624440 -2.260674\n C 4.609092 1.471403 -0.632788\n H 0.628824 -0.873856 0.255985\n H 0.578190 0.149743 -1.178318\n H 0.535834 0.879413 0.429964\n H 2.884609 0.065812 0.874374\n H 2.683661 -0.913391 -1.862475\n H 1.743269 1.184796 -2.585102\n H 3.368403 1.619986 -3.117255\n H 2.498449 2.669188 -1.997380\n H 5.030869 0.868475 0.172436\n H 4.468687 2.493309 -0.268366\n H 5.337816 1.500264 -1.448417"
  },
  {
    "path": "test/qm7/0386.xyz",
    "content": "15\ncharge = 0\n C 1.086759 -0.113900 -0.016661\n C 2.551075 0.115307 -0.236981\n N 3.196812 -0.351837 -1.456102\n C 3.033536 1.085289 -1.254856\n C 4.253511 1.895725 -1.063261\n C 5.490431 1.426495 -1.151131\n H 0.893425 -1.148015 0.282879\n H 0.517193 0.086321 -0.928964\n H 0.700185 0.537810 0.771172\n H 3.180684 -0.007417 0.641123\n H 2.501426 -0.693629 -2.111470\n H 2.241592 1.578552 -1.816769\n H 4.084966 2.943436 -0.823221\n H 5.667565 0.385387 -1.396946\n H 6.348040 2.066185 -0.980814"
  },
  {
    "path": "test/qm7/0387.xyz",
    "content": "13\ncharge = 0\n C 1.033951 -0.006443 -0.005842\n C 2.527501 0.026667 0.107838\n N 3.359127 -0.785377 -0.763154\n C 3.346124 0.674676 -0.949343\n C 4.550049 1.396498 -0.653901\n C 5.541654 2.027816 -0.409131\n H 0.628779 -0.902805 0.471621\n H 0.720350 -0.008843 -1.053700\n H 0.584375 0.863343 0.479389\n H 2.918934 0.088131 1.119559\n H 2.791568 -1.216299 -1.487199\n H 2.789449 1.060151 -1.800232\n H 6.426320 2.577255 -0.190505"
  },
  {
    "path": "test/qm7/0388.xyz",
    "content": "16\ncharge = 0\n C 1.086184 0.118305 -0.138872\n C 2.574288 0.204936 0.015587\n N 3.446342 -0.722911 -0.706840\n C 3.428326 0.690998 -1.080054\n C 4.695096 1.455314 -0.829879\n N 4.421293 2.881243 -0.710747\n H 0.676005 -0.712887 0.441844\n H 0.810021 -0.032450 -1.186819\n H 0.604956 1.037065 0.206187\n H 2.920229 0.404508 1.027212\n H 2.899109 -1.269152 -1.364425\n H 2.909509 0.951381 -2.003004\n H 5.421511 1.202761 -1.619073\n H 5.121455 1.100807 0.112244\n H 4.092739 3.253129 -1.594175\n H 5.269529 3.384762 -0.484096"
  },
  {
    "path": "test/qm7/0389.xyz",
    "content": "12\ncharge = 0\n C 1.026285 0.054707 -0.171315\n C 2.520046 0.087211 -0.066203\n N 3.350912 -0.721200 -0.937782\n C 3.324803 0.730204 -1.138093\n C 4.533763 1.450655 -0.840976\n N 5.480639 2.057135 -0.599627\n H 0.627173 -0.834609 0.322977\n H 0.704321 0.037001 -1.216270\n H 0.582517 0.931250 0.305990\n H 2.919383 0.159099 0.941541\n H 2.790981 -1.167334 -1.658306\n H 2.776869 1.127791 -1.987347"
  },
  {
    "path": "test/qm7/0390.xyz",
    "content": "16\ncharge = 0\n C 0.957369 0.116214 -0.015763\n C 2.460666 0.046325 -0.049408\n N 3.196502 1.092747 0.705778\n C 4.130246 0.058633 1.217756\n C 3.194730 -1.061731 0.749238\n N 3.791114 -2.217472 0.139369\n H 0.593970 1.039960 -0.474200\n H 0.587381 0.078401 1.013998\n H 0.517095 -0.722148 -0.562880\n H 2.810372 0.053746 -1.091500\n H 2.613551 1.435070 1.462016\n H 4.368160 0.111495 2.282165\n H 5.069415 0.075994 0.653756\n H 2.558283 -1.397296 1.575746\n H 4.317729 -1.961331 -0.687405\n H 3.096527 -2.899918 -0.135377"
  },
  {
    "path": "test/qm7/0391.xyz",
    "content": "16\ncharge = 0\n C 0.805949 0.021779 -0.185438\n C 2.298850 -0.020550 0.002401\n N 2.805473 0.015057 1.346881\n C 3.124377 -0.846444 -0.949878\n C 3.189960 0.643391 -1.027782\n N 4.411704 1.309583 -0.691203\n H 0.324692 -0.854509 0.262554\n H 0.537936 0.042278 -1.244987\n H 0.377820 0.914430 0.283134\n H 2.565539 -0.832652 1.847263\n H 2.407012 0.792507 1.861118\n H 2.618153 -1.394825 -1.735330\n H 3.990863 -1.344328 -0.529688\n H 2.677317 1.100587 -1.868519\n H 4.762931 0.914383 0.175589\n H 4.227514 2.288702 -0.501825"
  },
  {
    "path": "test/qm7/0392.xyz",
    "content": "17\ncharge = 0\n C 0.832955 0.016790 0.184469\n C 2.347619 0.014227 0.122908\n N 2.883018 -0.013123 -1.232106\n C 3.094239 1.102852 0.930324\n C 4.115478 0.037343 1.367218\n C 3.092339 -1.042843 0.972886\n H 0.426260 0.891569 -0.333483\n H 0.470669 0.037572 1.215820\n H 0.424691 -0.877121 -0.298393\n H 2.551730 0.791508 -1.753656\n H 2.550262 -0.837198 -1.721361\n H 2.490271 1.457386 1.768879\n H 3.460135 1.962208 0.364839\n H 4.449764 0.057636 2.405165\n H 4.984796 0.023551 0.710733\n H 2.487774 -1.362772 1.824822\n H 3.456691 -1.924594 0.441937"
  },
  {
    "path": "test/qm7/0393.xyz",
    "content": "15\ncharge = 0\n C 0.987267 0.129331 -0.202686\n C 2.438730 0.048527 0.244362\n N 2.697309 -1.149888 1.047018\n C 3.584283 -0.823500 2.159009\n C 3.487979 0.666522 2.234605\n C 2.859558 1.148805 1.172746\n H 0.728967 -0.729979 -0.826298\n H 0.806198 1.036354 -0.786580\n H 0.327161 0.128911 0.667020\n H 3.074200 0.085900 -0.659989\n H 3.035484 -1.920777 0.491655\n H 4.630961 -1.131956 1.994922\n H 3.256965 -1.309728 3.086956\n H 3.900686 1.245568 3.051145\n H 2.667262 2.194111 0.964416"
  },
  {
    "path": "test/qm7/0394.xyz",
    "content": "14\ncharge = 0\n C 1.055137 0.049391 -0.016816\n C 2.537155 -0.013111 -0.121812\n N 3.212420 -1.096435 -0.111160\n C 4.619433 -0.722354 -0.234535\n C 4.670604 0.827791 -0.325861\n N 3.261103 1.141201 -0.238661\n H 0.658933 -0.959918 0.068048\n H 0.624086 0.531633 -0.898199\n H 0.752749 0.628903 0.859495\n H 5.052341 -1.194595 -1.120991\n H 5.179219 -1.095692 0.627751\n H 5.107617 1.176623 -1.267027\n H 5.238843 1.276220 0.495359\n H 2.872648 2.064044 -0.262391"
  },
  {
    "path": "test/qm7/0395.xyz",
    "content": "12\ncharge = 0\n C 1.073220 0.053263 0.034166\n C 2.556703 0.072119 0.029979\n N 3.311076 1.143181 0.025829\n C 4.603772 0.693962 0.022980\n C 4.636062 -0.668477 0.025492\n N 3.319790 -1.052950 0.029955\n H 0.716119 1.081520 0.033719\n H 0.675300 -0.450046 0.920098\n H 0.670347 -0.452516 -0.848116\n H 5.439365 1.376617 0.019311\n H 5.445265 -1.379651 0.024560\n H 2.980790 -1.998631 0.032727"
  },
  {
    "path": "test/qm7/0396.xyz",
    "content": "16\ncharge = 0\n C 0.888151 0.063286 0.078105\n C 2.398412 0.060001 -0.061843\n N 2.863865 0.032099 -1.438105\n C 3.163281 1.127600 0.752584\n N 4.060209 0.086451 1.274327\n C 3.162644 -0.974349 0.794983\n H 0.457196 0.937617 -0.420336\n H 0.574079 0.084496 1.124935\n H 0.456651 -0.830166 -0.384682\n H 2.506775 0.836027 -1.943458\n H 2.506289 -0.791342 -1.910629\n H 2.528901 1.609522 1.506868\n H 3.668803 1.897916 0.162642\n H 4.207974 0.106562 2.273632\n H 2.527980 -1.425073 1.568081\n H 3.667691 -1.768138 0.236596"
  },
  {
    "path": "test/qm7/0397.xyz",
    "content": "14\ncharge = 0\n C 1.021391 -0.067063 -0.093640\n C 2.502456 -0.000615 -0.084591\n N 3.239692 -1.040432 -0.048919\n N 4.566217 -0.657873 0.075090\n C 4.686426 0.733600 -0.366282\n C 3.305180 1.274699 -0.018899\n H 0.690837 -1.104720 -0.129185\n H 0.607402 0.468672 -0.953516\n H 0.604168 0.403321 0.803565\n H 5.155764 -1.316928 -0.412485\n H 4.856005 0.800772 -1.450901\n H 5.503595 1.240086 0.148461\n H 2.951313 2.050350 -0.699876\n H 3.268754 1.684342 0.999086"
  },
  {
    "path": "test/qm7/0398.xyz",
    "content": "12\ncharge = 0\n C 1.024605 0.173846 0.013739\n C 2.503950 0.079575 0.016388\n N 3.263392 1.112334 0.022156\n N 4.620865 0.695497 0.023247\n C 4.658427 -0.580568 0.018131\n C 3.301866 -1.181750 0.012860\n H 0.721854 1.220001 0.017315\n H 0.598514 -0.323207 0.890152\n H 0.602105 -0.316165 -0.868359\n H 5.601590 -1.114635 0.017889\n H 3.108000 -1.811369 0.888509\n H 3.111631 -1.804151 -0.868727"
  },
  {
    "path": "test/qm7/0399.xyz",
    "content": "17\ncharge = 0\n C 3.018351 1.206100 0.276484\n C 2.317343 -0.093281 -0.089328\n C 3.133484 -1.312838 0.239311\n C 2.882992 -2.613302 -0.474846\n C 4.138588 -1.853813 -0.742210\n N 5.399846 -2.423740 -0.366726\n H 2.405420 2.075747 0.028022\n H 3.968650 1.302779 -0.255384\n H 3.233941 1.248093 1.347793\n H 2.089312 -0.100655 -1.161634\n H 1.349569 -0.148033 0.423046\n H 3.422156 -1.406241 1.284044\n H 2.117792 -2.637929 -1.242037\n H 2.968862 -3.532409 0.094654\n H 4.179251 -1.335241 -1.697169\n H 5.279481 -3.132588 0.344769\n H 6.021580 -1.717859 0.008831"
  },
  {
    "path": "test/qm7/0400.xyz",
    "content": "17\ncharge = 0\n C 3.014489 -0.599180 -1.106530\n C 2.270174 -0.049243 0.099164\n C 3.039730 -0.204765 1.398718\n C 2.225037 0.130824 2.662844\n C 2.087471 -1.387026 2.860261\n N 3.184906 -1.586686 1.901042\n H 2.435817 -0.473830 -2.024311\n H 3.224823 -1.667329 -0.999320\n H 3.972119 -0.089235 -1.242416\n H 1.294813 -0.542130 0.196397\n H 2.063225 1.016946 -0.051451\n H 4.004152 0.310472 1.307611\n H 1.306863 0.698913 2.510348\n H 2.820634 0.607920 3.440887\n H 1.113892 -1.768004 2.527951\n H 2.288607 -1.780020 3.860474\n H 3.045467 -2.317536 1.213999"
  },
  {
    "path": "test/qm7/0401.xyz",
    "content": "15\ncharge = 0\n C 1.943310 -0.113265 -0.951615\n C 2.348428 -0.163096 0.309385\n C 3.061120 0.916886 1.040327\n C 3.060571 2.359507 0.510408\n C 2.649113 2.769416 1.932430\n N 2.425896 1.353144 2.320622\n H 1.441717 -0.953534 -1.417171\n H 2.107272 0.762910 -1.570516\n H 2.172626 -1.066759 0.892216\n H 4.079551 0.570048 1.262077\n H 2.270000 2.535672 -0.221540\n H 4.002323 2.749922 0.122858\n H 1.774359 3.416740 2.022635\n H 3.462716 3.208670 2.516399\n H 1.434799 1.139750 2.290488"
  },
  {
    "path": "test/qm7/0402.xyz",
    "content": "13\ncharge = 0\n C 1.080633 -0.121668 0.617855\n C 2.235885 0.020555 0.318280\n C 3.640393 0.159871 -0.035809\n C 4.408068 1.210309 0.805566\n C 4.934437 0.021551 1.622165\n N 4.533400 -0.876908 0.525198\n H 0.056065 -0.244698 0.878686\n H 3.727137 0.262929 -1.122035\n H 3.806274 1.954033 1.322656\n H 5.185281 1.699180 0.219277\n H 4.368960 -0.122725 2.550171\n H 6.002649 0.002096 1.849837\n H 4.065017 -1.730036 0.803053"
  },
  {
    "path": "test/qm7/0403.xyz",
    "content": "17\ncharge = 0\n C 3.726680 0.035776 -1.174244\n C 2.620625 0.024724 -0.133581\n C 3.036210 -0.058947 1.321466\n C 1.872547 -0.150235 2.271823\n C 4.318738 -0.677330 1.712369\n N 4.133342 0.772727 1.814485\n H 3.303943 0.172552 -2.171604\n H 4.287617 -0.901020 -1.184884\n H 4.437819 0.852720 -1.019740\n H 1.947703 -0.816022 -0.336564\n H 2.007788 0.927735 -0.247583\n H 1.298017 -1.065200 2.100767\n H 1.199389 0.702035 2.139177\n H 2.222339 -0.144728 3.304770\n H 4.975677 -1.059073 0.938117\n H 4.394243 -1.196372 2.662840\n H 4.607212 1.229468 1.042187"
  },
  {
    "path": "test/qm7/0404.xyz",
    "content": "17\ncharge = 0\n C 2.899016 1.199781 0.377209\n C 2.588823 -0.230902 -0.033492\n C 3.032559 -0.533316 -1.435633\n C 2.337853 -1.509726 -2.304792\n N 2.182016 -0.084242 -2.518912\n C 2.847394 0.454206 -3.682555\n H 2.560969 1.405218 1.395396\n H 2.401626 1.905989 -0.291892\n H 3.973745 1.399641 0.338077\n H 1.512167 -0.412946 0.034578\n H 3.073610 -0.934887 0.652466\n H 4.106121 -0.438320 -1.610284\n H 1.459621 -2.033468 -1.939738\n H 2.939898 -2.065683 -3.020504\n H 2.200747 0.343301 -4.556499\n H 3.807479 -0.041758 -3.899347\n H 3.037934 1.519713 -3.533367"
  },
  {
    "path": "test/qm7/0405.xyz",
    "content": "17\ncharge = 0\n C 3.328473 0.623216 -1.074594\n C 2.522844 -0.024747 0.040518\n C 3.128929 -1.320146 0.524755\n C 2.349522 -2.196190 1.521544\n N 2.804897 -3.385733 0.785615\n C 3.100889 -2.557602 -0.393540\n H 2.869556 1.555509 -1.411141\n H 3.406514 -0.038917 -1.941502\n H 4.345067 0.852831 -0.743457\n H 1.499698 -0.214583 -0.305045\n H 2.436299 0.669967 0.884216\n H 4.146360 -1.150656 0.889797\n H 1.268068 -2.009412 1.450150\n H 2.644067 -2.165710 2.574308\n H 2.113410 -4.111828 0.650946\n H 2.274361 -2.492479 -1.116999\n H 4.015854 -2.829511 -0.926870"
  },
  {
    "path": "test/qm7/0406.xyz",
    "content": "15\ncharge = 0\n C 2.615999 -0.665508 -0.945206\n C 2.165042 0.283204 -0.134785\n C 3.015244 1.210325 0.646181\n C 2.736237 2.728162 0.572237\n N 3.000248 2.820051 2.015088\n C 2.749997 1.378985 2.158916\n H 1.941898 -1.315008 -1.491459\n H 3.680045 -0.825611 -1.090339\n H 1.089013 0.410201 -0.017488\n H 4.073131 1.008397 0.465247\n H 1.692050 2.924351 0.290319\n H 3.393169 3.330615 -0.060494\n H 2.384466 3.428750 2.538031\n H 1.710342 1.123409 2.408150\n H 3.418220 0.856977 2.848722"
  },
  {
    "path": "test/qm7/0407.xyz",
    "content": "13\ncharge = 0\n C 0.941944 0.094760 0.004204\n C 2.143292 0.096032 0.016676\n C 3.584762 0.097475 0.048422\n C 4.323539 1.139872 0.919529\n N 5.293045 0.094364 1.276574\n C 4.325799 -0.950320 0.911090\n H -0.122092 0.093478 -0.011158\n H 3.988371 0.102013 -0.966716\n H 3.688243 1.473702 1.749032\n H 4.743396 2.009401 0.408968\n H 5.596423 0.090798 2.241480\n H 3.691235 -1.292209 1.737863\n H 4.747532 -1.814788 0.393527"
  },
  {
    "path": "test/qm7/0408.xyz",
    "content": "17\ncharge = 0\n C 1.079314 -0.257441 -0.115608\n C 2.580109 -0.014540 -0.066619\n C 3.028447 0.594793 1.231382\n N 4.343811 1.221159 1.341692\n C 3.142480 2.057501 1.390596\n C 2.865464 2.757591 2.686049\n H 0.781475 -0.714456 -1.061799\n H 0.525094 0.677883 -0.004230\n H 0.763615 -0.927028 0.688823\n H 2.878865 0.646275 -0.889539\n H 3.111411 -0.961080 -0.221802\n H 2.759312 0.021044 2.117437\n H 4.775485 1.274659 0.424168\n H 2.919967 2.636461 0.495126\n H 3.118545 2.109284 3.527012\n H 1.810652 3.034623 2.765434\n H 3.463543 3.668581 2.774066"
  },
  {
    "path": "test/qm7/0409.xyz",
    "content": "17\ncharge = 0\n C 0.977638 0.744039 0.563819\n C 2.298386 0.119606 0.147053\n C 2.959863 0.655047 -1.108962\n N 4.209822 0.032833 -1.464352\n C 2.141936 1.091828 -2.284848\n C 2.882134 2.108367 -1.461452\n H 0.607281 0.274206 1.477652\n H 0.207889 0.617158 -0.200745\n H 1.078318 1.812636 0.766666\n H 2.156210 -0.960254 0.010165\n H 3.018513 0.223637 0.969033\n H 4.080498 -0.962823 -1.607778\n H 4.883787 0.140444 -0.714138\n H 1.062184 1.069451 -2.208771\n H 2.539661 0.856911 -3.263586\n H 2.299943 2.769298 -0.831854\n H 3.771545 2.548628 -1.893204"
  },
  {
    "path": "test/qm7/0410.xyz",
    "content": "17\ncharge = 0\n C 1.072348 0.359037 0.342801\n C 2.548579 0.543607 0.034961\n C 3.266319 -0.771989 -0.233801\n C 4.721397 -0.596181 -0.562361\n C 5.741636 -0.643512 0.501463\n N 5.642551 -1.723722 -0.479725\n H 0.579418 1.315783 0.529011\n H 0.928643 -0.265960 1.228817\n H 0.553423 -0.125588 -0.488953\n H 3.041084 1.057182 0.867661\n H 2.663201 1.198644 -0.835975\n H 2.768571 -1.293664 -1.061166\n H 3.175573 -1.425925 0.643630\n H 4.918996 0.047645 -1.417180\n H 5.396723 -0.829687 1.514869\n H 6.641004 -0.041300 0.431159\n H 5.169306 -2.521759 -0.067490"
  },
  {
    "path": "test/qm7/0411.xyz",
    "content": "15\ncharge = 0\n C 1.339057 -0.598711 0.835134\n C 2.251883 0.264986 0.414506\n C 3.155366 0.057668 -0.757249\n C 4.614983 0.137613 -0.385950\n C 5.353202 -1.080999 -0.014081\n N 5.629090 -0.402245 -1.281408\n H 0.713889 -0.389875 1.695444\n H 1.180536 -1.547151 0.330601\n H 2.376066 1.204268 0.951084\n H 2.946464 0.822655 -1.517114\n H 2.949841 -0.915559 -1.217088\n H 4.912921 1.073550 0.081521\n H 4.804424 -2.018137 -0.033935\n H 6.156322 -1.038662 0.713367\n H 5.185636 -0.900703 -2.046630"
  },
  {
    "path": "test/qm7/0412.xyz",
    "content": "13\ncharge = 0\n C 3.829607 2.248582 -1.561692\n C 3.796276 1.266270 -0.873116\n C 3.765519 0.066370 -0.049984\n C 4.468665 -1.109463 -0.685438\n C 3.987347 -2.475093 -0.411366\n N 3.815149 -1.875990 -1.733191\n H 3.859448 3.119275 -2.172928\n H 2.723073 -0.203289 0.158282\n H 4.226837 0.284805 0.920043\n H 5.530090 -0.956042 -0.859051\n H 3.118218 -2.579864 0.232001\n H 4.686016 -3.303359 -0.368979\n H 2.860044 -1.556513 -1.860673"
  },
  {
    "path": "test/qm7/0413.xyz",
    "content": "15\ncharge = 0\n C 0.869576 -0.032918 0.125572\n C 2.356027 -0.079410 0.211387\n C 3.111186 -1.092562 -0.200167\n C 4.584843 -1.167361 -0.106332\n C 5.338508 -0.457023 0.940584\n N 5.210376 -1.912683 0.996683\n H 0.421237 0.089586 1.116767\n H 0.464896 -0.942476 -0.322039\n H 0.538240 0.821237 -0.473467\n H 2.843146 0.794418 0.640168\n H 2.626883 -1.957045 -0.654494\n H 5.090868 -1.347252 -1.052489\n H 4.780395 0.136501 1.656926\n H 6.338775 -0.093823 0.731307\n H 4.491225 -2.154899 1.672203"
  },
  {
    "path": "test/qm7/0414.xyz",
    "content": "15\ncharge = 0\n C 0.992225 -0.017899 -0.152757\n C 2.489075 -0.037180 -0.151593\n C 3.196203 -0.615350 -1.117727\n C 3.112333 0.647755 1.008389\n C 3.538280 -0.136968 2.192272\n N 4.519345 0.524106 1.339203\n H 0.595688 -0.487012 0.753091\n H 0.584957 -0.537147 -1.020768\n H 0.618855 1.011226 -0.163114\n H 2.708587 -1.125106 -1.940753\n H 4.280298 -0.592762 -1.137799\n H 2.711395 1.641554 1.200745\n H 3.442253 -1.216361 2.125609\n H 3.431836 0.279419 3.188336\n H 4.962159 -0.159364 0.734555"
  },
  {
    "path": "test/qm7/0415.xyz",
    "content": "17\ncharge = 0\n C 1.020722 -0.222794 0.176719\n C 2.508152 0.076342 0.014009\n C 3.021478 0.907033 1.181584\n C 3.262170 -1.215505 -0.224929\n C 4.669195 -1.433581 0.154175\n N 3.594919 -2.135198 0.859150\n H 0.440063 0.698868 0.263552\n H 0.840623 -0.819081 1.076078\n H 0.633517 -0.786505 -0.675532\n H 2.633281 0.675055 -0.897726\n H 2.941483 0.370744 2.132870\n H 2.424105 1.815668 1.283545\n H 4.061066 1.211719 1.047752\n H 2.912299 -1.742456 -1.110808\n H 5.193780 -0.640174 0.675500\n H 5.302379 -2.065155 -0.459941\n H 3.430987 -1.687378 1.755202"
  },
  {
    "path": "test/qm7/0416.xyz",
    "content": "13\ncharge = 0\n C 1.028746 0.079889 -0.053878\n C 2.478569 0.046368 -0.061009\n C 3.681994 0.014238 -0.065302\n C 5.116578 0.003349 -0.060099\n C 5.854249 -0.687959 -1.146286\n N 5.859043 0.764065 -1.074518\n H 0.629940 -0.038785 -1.064476\n H 0.657056 1.027103 0.345189\n H 0.622632 -0.726954 0.561579\n H 5.575253 0.038707 0.923450\n H 5.259994 -1.175124 -1.911633\n H 6.802340 -1.163366 -0.919166\n H 5.199686 1.146759 -1.744261"
  },
  {
    "path": "test/qm7/0417.xyz",
    "content": "19\ncharge = 0\n C 1.067543 0.059451 0.015870\n C 2.586045 0.020660 -0.012137\n C 3.138999 -1.125459 -0.844897\n C 4.657529 -1.173792 -0.873763\n C 5.205220 -2.313719 -1.711277\n N 6.659815 -2.335921 -1.666704\n H 0.697307 0.890294 0.620990\n H 0.657221 -0.864122 0.434128\n H 0.657084 0.173901 -0.991503\n H 2.971233 -0.059948 1.010861\n H 2.970950 0.968973 -0.404948\n H 2.753637 -1.044802 -1.869308\n H 2.752715 -2.074588 -0.452086\n H 5.052564 -1.267719 0.143405\n H 5.043297 -0.223286 -1.265899\n H 4.794706 -2.236245 -2.731853\n H 4.842695 -3.263417 -1.303029\n H 7.035207 -1.488693 -2.076670\n H 7.023824 -3.109060 -2.209200"
  },
  {
    "path": "test/qm7/0418.xyz",
    "content": "9\ncharge = 0\n C 0.991467 -0.057445 0.038841\n C 2.329745 -0.090982 0.015570\n C 3.078145 -1.085310 -0.676286\n C 3.725408 -1.915297 -1.253866\n C 3.084689 0.910930 0.712824\n N 3.688301 1.715122 1.272481\n H 0.415739 -0.809416 -0.484460\n H 0.466533 0.719142 0.579225\n H 4.297283 -2.652333 -1.767338"
  },
  {
    "path": "test/qm7/0419.xyz",
    "content": "11\ncharge = 0\n C 1.146704 0.002661 -1.028152\n C 2.394365 -0.016654 -0.558007\n C 3.135004 1.178680 -0.238886\n C 4.390232 1.169455 0.234449\n C 5.101117 2.356157 0.542053\n N 5.696208 3.310214 0.798248\n H 0.613706 -0.911074 -1.259580\n H 0.622124 0.937689 -1.195077\n H 2.898655 -0.966668 -0.399234\n H 2.636416 2.131464 -0.395415\n H 4.917448 0.235459 0.402402"
  },
  {
    "path": "test/qm7/0420.xyz",
    "content": "11\ncharge = 0\n C 1.599289 0.797705 0.459164\n C 2.663532 0.074350 0.132352\n C 3.239063 -0.980977 0.980492\n C 2.532583 -1.791106 1.775176\n C 4.661992 -1.139785 0.906293\n N 5.805478 -1.249088 0.823919\n H 1.206574 1.547205 -0.216675\n H 1.097306 0.677818 1.413112\n H 3.179615 0.262491 -0.804632\n H 1.452115 -1.724780 1.806359\n H 3.016763 -2.536525 2.392340"
  },
  {
    "path": "test/qm7/0421.xyz",
    "content": "9\ncharge = 0\n C 0.925255 -0.034615 -0.058517\n C 2.256072 -0.119234 -0.056734\n C 2.960343 -1.342099 -0.031733\n C 3.592032 -2.372745 -0.010662\n C 4.294847 -3.541853 0.013238\n N 4.890169 -4.532645 0.033495\n H 0.434154 0.930070 -0.078229\n H 0.301071 -0.919723 -0.040470\n H 2.864346 0.781253 -0.075088"
  },
  {
    "path": "test/qm7/0422.xyz",
    "content": "13\ncharge = 0\n C 1.517106 0.159390 1.058834\n C 2.325508 -0.139156 0.052498\n C 3.050685 0.863691 -0.781960\n C 4.571776 0.680010 -0.687430\n C 5.296124 1.615288 -1.532673\n N 5.849744 2.363939 -2.207016\n H 1.012636 -0.611828 1.628857\n H 1.324766 1.188989 1.344820\n H 2.490214 -1.185040 -0.202991\n H 2.785338 1.877017 -0.471692\n H 2.754407 0.761417 -1.831322\n H 4.852532 -0.336118 -0.981146\n H 4.904854 0.815202 0.345423"
  },
  {
    "path": "test/qm7/0423.xyz",
    "content": "9\ncharge = 0\n C 0.899784 -0.031523 0.051159\n C 2.101752 -0.076552 0.070424\n C 3.512167 -0.088598 0.075587\n C 4.242299 -1.122858 0.518246\n C 5.659760 -1.103371 0.509912\n N 6.812497 -1.110586 0.513005\n H -0.164576 0.000848 0.037310\n H 4.014047 0.797180 -0.303518\n H 3.768100 -2.019250 0.901894"
  },
  {
    "path": "test/qm7/0424.xyz",
    "content": "7\ncharge = 0\n C 1.045009 -0.031300 0.082700\n C 2.250688 -0.031300 0.082700\n C 3.606038 -0.031300 0.082700\n C 4.817332 -0.031300 0.082700\n C 6.178798 -0.031300 0.082700\n N 7.335264 -0.031300 0.082700\n H -0.020338 -0.031300 0.082700"
  },
  {
    "path": "test/qm7/0425.xyz",
    "content": "11\ncharge = 0\n C 1.015215 0.081839 -0.048891\n C 2.214692 0.070699 -0.069448\n C 3.666264 0.071655 -0.068591\n C 4.228359 0.735674 1.198318\n C 5.682045 0.740066 1.205908\n N 6.831362 0.733229 1.192281\n H -0.049274 0.086253 -0.039079\n H 4.037231 0.599275 -0.951836\n H 4.037727 -0.954684 -0.137581\n H 3.872731 0.209049 2.087262\n H 3.872249 1.766155 1.271357"
  },
  {
    "path": "test/qm7/0426.xyz",
    "content": "17\ncharge = 0\n C 0.700549 0.146864 -1.439269\n C 2.186604 0.258983 -1.419331\n C 3.032260 -0.764601 -1.416807\n C 4.520127 -0.656133 -1.398443\n C 5.172424 -1.279086 -2.625715\n N 6.621944 -1.242278 -2.506625\n H 0.276869 0.651407 -2.313683\n H 0.255740 0.622116 -0.558905\n H 0.379571 -0.896588 -1.460352\n H 2.595459 1.269160 -1.400009\n H 2.624821 -1.776236 -1.435820\n H 4.928141 -1.159831 -0.514266\n H 4.811463 0.398095 -1.324643\n H 4.783087 -0.776970 -3.525215\n H 4.867076 -2.328487 -2.697002\n H 6.948040 -0.282984 -2.490938\n H 7.057815 -1.685420 -3.305477"
  },
  {
    "path": "test/qm7/0427.xyz",
    "content": "17\ncharge = 0\n C 0.633728 0.246563 -1.243026\n C 2.122472 0.178499 -1.202892\n C 2.978231 1.099658 -0.756885\n C 2.600506 2.435468 -0.199924\n C 4.456341 0.820980 -0.794233\n N 5.143536 1.766125 -1.668070\n H 0.240412 1.191794 -0.869536\n H 0.193159 -0.557177 -0.643601\n H 0.264873 0.108467 -2.264671\n H 2.551268 -0.749526 -1.579657\n H 2.809957 2.472532 0.875378\n H 1.548691 2.678326 -0.344684\n H 3.208679 3.213873 -0.666470\n H 4.613753 -0.232656 -1.067068\n H 4.869511 0.954486 0.213363\n H 4.885289 1.595847 -2.632529\n H 6.146895 1.654130 -1.599405"
  },
  {
    "path": "test/qm7/0428.xyz",
    "content": "13\ncharge = 0\n C 1.004608 0.138527 -0.126080\n C 2.487922 0.083336 0.033999\n C 3.133436 -0.298842 1.142438\n C 2.486857 -0.739316 2.419942\n C 4.563178 -0.296129 1.134577\n N 5.715534 -0.305999 1.163209\n H 0.733615 0.482472 -1.123635\n H 0.546141 0.820208 0.596273\n H 0.546144 -0.843495 0.022648\n H 3.092557 0.377155 -0.818163\n H 1.400889 -0.712622 2.342520\n H 2.792285 -0.095572 3.248916\n H 2.792285 -1.757175 2.676007"
  },
  {
    "path": "test/qm7/0429.xyz",
    "content": "17\ncharge = 0\n C 0.834839 -0.240489 0.439621\n C 2.313690 -0.299939 0.612510\n C 3.128107 0.746223 0.602510\n C 4.615879 0.687162 0.758044\n C 5.310060 1.155918 -0.521094\n N 5.006226 1.444709 1.947256\n H 0.513117 -0.828133 -0.426277\n H 0.489532 0.786011 0.301626\n H 0.320468 -0.659609 1.310289\n H 2.744418 -1.289354 0.762676\n H 2.708484 1.743587 0.455433\n H 4.893784 -0.357464 0.939488\n H 5.029262 2.187816 -0.754567\n H 5.038778 0.530167 -1.375206\n H 6.397305 1.121505 -0.404052\n H 4.666296 2.397914 1.874342\n H 6.017044 1.504467 2.002891"
  },
  {
    "path": "test/qm7/0430.xyz",
    "content": "13\ncharge = 0\n C 0.893983 -0.016583 -0.147481\n C 2.378226 -0.114373 -0.201926\n C 3.149944 -0.523813 0.795134\n C 4.644970 -0.629065 0.701947\n C 5.325288 0.159657 1.722676\n N 5.851542 0.778693 2.535858\n H 0.564779 1.009520 -0.337847\n H 0.506302 -0.325729 0.824562\n H 0.431611 -0.642199 -0.917168\n H 2.849470 0.178181 -1.139660\n H 2.707421 -0.811660 1.745571\n H 4.992782 -0.298645 -0.280542\n H 4.968381 -1.669575 0.823485"
  },
  {
    "path": "test/qm7/0431.xyz",
    "content": "17\ncharge = 0\n C 3.471001 1.110908 -1.609589\n C 3.138983 0.679377 -0.214383\n C 2.552671 1.502336 0.650141\n C 3.491120 -0.731512 0.158111\n C 4.989369 -1.011327 0.180918\n N 5.230799 -2.402388 0.530139\n H 3.124798 2.126261 -1.806283\n H 3.010607 0.440304 -2.342920\n H 4.549500 1.080673 -1.792840\n H 2.293929 2.520299 0.378843\n H 2.307472 1.183285 1.657619\n H 3.031342 -1.431789 -0.549487\n H 3.074723 -0.957861 1.145404\n H 5.472131 -0.288650 0.857726\n H 5.410681 -0.842009 -0.814301\n H 4.905865 -2.590077 1.471381\n H 6.221507 -2.608831 0.515453"
  },
  {
    "path": "test/qm7/0432.xyz",
    "content": "13\ncharge = 0\n C 0.998801 -0.114386 0.193612\n C 2.457715 -0.139402 -0.122821\n C 2.976451 -0.808799 -1.144233\n C 3.349703 0.676843 0.784274\n C 3.258474 0.270463 2.181207\n N 3.175736 -0.055716 3.280404\n H 0.430869 -0.720113 -0.512249\n H 0.610248 0.909130 0.162345\n H 0.812571 -0.491554 1.203838\n H 2.347003 -1.379471 -1.817444\n H 4.042286 -0.811433 -1.343301\n H 3.068970 1.735794 0.732114\n H 4.392664 0.601862 0.468734"
  },
  {
    "path": "test/qm7/0433.xyz",
    "content": "13\ncharge = 0\n C 0.930792 0.248630 0.182683\n C 2.428363 0.015395 -0.054522\n C 2.728041 -1.435846 -0.320984\n C 3.315144 -1.928929 -1.399142\n C 2.918669 0.882211 -1.120839\n N 3.291537 1.566357 -1.966109\n H 0.588897 -0.379908 1.006941\n H 0.359069 -0.009526 -0.709445\n H 0.733630 1.291015 0.435689\n H 2.966344 0.310643 0.856173\n H 2.402302 -2.101450 0.474825\n H 3.651824 -1.290326 -2.209352\n H 3.480387 -2.994467 -1.502819"
  },
  {
    "path": "test/qm7/0434.xyz",
    "content": "19\ncharge = 0\n C 0.936949 -0.113117 0.309351\n C 2.432141 -0.303757 0.087037\n C 2.778289 -1.785700 0.040039\n C 2.924411 0.396911 -1.176477\n C 2.783637 1.907807 -1.168864\n N 3.341467 2.473892 -2.388539\n H 0.603099 -0.648215 1.202190\n H 0.368141 -0.502028 -0.541814\n H 0.668235 0.937634 0.436747\n H 2.960519 0.138270 0.943100\n H 2.272539 -2.274743 -0.798752\n H 2.468832 -2.295969 0.955863\n H 3.853151 -1.941045 -0.085216\n H 2.397373 -0.001598 -2.051521\n H 3.984311 0.149911 -1.321567\n H 3.241629 2.304095 -0.246750\n H 1.725280 2.182231 -1.133786\n H 4.336631 2.289458 -2.437665\n H 3.228455 3.479652 -2.402476"
  },
  {
    "path": "test/qm7/0435.xyz",
    "content": "17\ncharge = 0\n C 1.031794 -0.154022 -0.105169\n C 2.517004 0.031569 -0.172136\n C 2.958505 1.153421 -1.060121\n C 3.333208 -0.771314 0.512899\n C 4.824193 -0.746806 0.569081\n N 5.267416 -0.708045 1.959444\n H 0.617544 -0.354726 -1.099548\n H 0.540477 0.755546 0.257618\n H 0.756375 -0.979356 0.552643\n H 2.447287 2.081421 -0.782868\n H 2.683325 0.948858 -2.100663\n H 4.032144 1.333061 -1.028925\n H 2.885001 -1.546183 1.132087\n H 5.225746 0.068042 -0.047753\n H 5.206908 -1.679137 0.135201\n H 4.970959 0.157851 2.393220\n H 6.277783 -0.741681 2.013599"
  },
  {
    "path": "test/qm7/0436.xyz",
    "content": "13\ncharge = 0\n C 0.936706 -0.135654 -0.094067\n C 2.435904 -0.093791 -0.033286\n C 3.097738 0.668696 1.073503\n C 3.158171 -0.734958 -0.964048\n C 4.575611 -0.732840 -0.961129\n N 5.729356 -0.731504 -0.958848\n H 0.484302 0.426522 0.721986\n H 0.571316 -1.164308 -0.037403\n H 0.571316 0.283823 -1.035013\n H 2.367629 1.127237 1.739115\n H 3.742214 1.456201 0.673548\n H 3.742231 0.014414 1.666817\n H 2.678995 -1.287108 -1.765545"
  },
  {
    "path": "test/qm7/0437.xyz",
    "content": "19\ncharge = 0\n C 1.075951 -0.085105 0.012936\n C 2.599775 -0.040485 0.068359\n C 3.070372 1.406662 -0.058403\n C 3.085882 -0.626313 1.390339\n C 3.142154 -0.870754 -1.102814\n N 4.595349 -0.870861 -1.172808\n H 0.639839 0.479683 0.841361\n H 0.709591 -1.113843 0.082147\n H 0.698068 0.344342 -0.919780\n H 2.638458 2.023580 0.734319\n H 2.768205 1.839118 -1.017867\n H 4.157520 1.480596 0.027102\n H 2.749677 -0.015998 2.233366\n H 4.175729 -0.678415 1.408606\n H 2.696790 -1.638826 1.534379\n H 2.662670 -0.510266 -2.028011\n H 2.814378 -1.906588 -0.965551\n H 4.937764 -0.004605 -1.567950\n H 4.923220 -1.615814 -1.772631"
  },
  {
    "path": "test/qm7/0438.xyz",
    "content": "15\ncharge = 0\n C 0.940224 -0.032298 -0.086195\n C 2.471932 -0.056040 -0.082843\n C 2.993727 -0.561603 1.265759\n C 2.994005 -0.938623 -1.221025\n C 2.961241 1.311572 -0.290057\n N 3.345031 2.383725 -0.452633\n H 0.564175 -1.046643 0.066904\n H 0.554408 0.339754 -1.036819\n H 0.555380 0.603470 0.713003\n H 2.636426 -1.580742 1.431567\n H 2.639239 0.066506 2.084746\n H 4.084785 -0.570204 1.286549\n H 2.635616 -1.960844 -1.078283\n H 4.085108 -0.954336 -1.237783\n H 2.640693 -0.580795 -2.189599"
  },
  {
    "path": "test/qm7/0439.xyz",
    "content": "19\ncharge = 0\n C 0.959292 -0.143421 -0.120564\n C 2.469015 0.044302 -0.084256\n C 2.893279 1.140316 -1.054513\n C 2.955257 0.296433 1.352508\n C 4.463678 0.123610 1.497076\n N 2.464272 1.583980 1.835046\n H 0.608734 -0.322204 -1.140470\n H 0.458907 0.747313 0.265685\n H 0.650673 -0.994048 0.493513\n H 2.939333 -0.892771 -0.408698\n H 2.404890 2.087989 -0.810269\n H 2.599149 0.880841 -2.074351\n H 3.974344 1.301201 -1.059146\n H 2.473133 -0.465389 1.977466\n H 5.008065 0.873910 0.916156\n H 4.790375 -0.864147 1.158670\n H 4.764274 0.236088 2.542250\n H 2.998452 2.339609 1.420895\n H 2.596378 1.655886 2.836211"
  },
  {
    "path": "test/qm7/0440.xyz",
    "content": "15\ncharge = 0\n C 0.923617 -0.112257 -0.117811\n C 2.438861 -0.045564 -0.006393\n C 2.875556 0.798196 1.180651\n C 3.008380 -1.469013 0.079516\n C 4.462038 -1.505290 0.079722\n N 5.611881 -1.514542 0.074074\n H 0.498967 0.889450 -0.211267\n H 0.486938 -0.574933 0.772803\n H 0.607410 -0.693003 -0.988095\n H 2.836191 0.409516 -0.920627\n H 2.491189 0.379689 2.116369\n H 2.492572 1.817058 1.090975\n H 3.963638 0.852820 1.257342\n H 2.654786 -2.071654 -0.762588\n H 2.652967 -1.958573 0.993031"
  },
  {
    "path": "test/qm7/0441.xyz",
    "content": "11\ncharge = 0\n C 1.032431 0.070005 0.021503\n C 2.565978 0.074073 -0.057989\n C 3.072079 -0.941402 -0.977020\n C 3.463457 -1.791778 -1.724752\n C 3.061020 1.403477 -0.427248\n N 3.421968 2.460690 -0.695199\n H 0.690801 -0.914009 0.342240\n H 0.601530 0.290789 -0.954643\n H 0.692472 0.819507 0.736629\n H 2.969823 -0.139145 0.939734\n H 3.818140 -2.542008 -2.391853"
  },
  {
    "path": "test/qm7/0443.xyz",
    "content": "15\ncharge = 0\n C 1.382039 0.368775 0.124968\n C 2.764234 0.068987 -0.198882\n C 3.911569 -0.164000 -0.472574\n C 5.301729 -0.486191 -0.787797\n C 5.523685 -2.000393 -0.748346\n N 6.191991 0.278411 0.083036\n H 0.860208 -0.517888 0.493718\n H 0.844425 0.734019 -0.753734\n H 1.321574 1.139747 0.897253\n H 5.495509 -0.142727 -1.812089\n H 5.330920 -2.385581 0.255827\n H 4.860064 -2.516529 -1.445793\n H 6.557015 -2.234655 -1.018604\n H 7.151803 -0.002759 -0.082168\n H 5.981035 0.070585 1.052475"
  },
  {
    "path": "test/qm7/0445.xyz",
    "content": "17\ncharge = 0\n C 2.349133 -1.256196 0.806755\n C 3.107388 -0.293500 -0.100787\n C 3.205822 1.081362 0.472457\n C 4.335495 1.728628 0.732690\n C 4.412207 3.103762 1.307185\n N 5.225264 3.103001 2.516952\n H 2.260247 -2.243972 0.348609\n H 1.338615 -0.891568 1.010617\n H 2.859164 -1.371561 1.766007\n H 2.594520 -0.243264 -1.069493\n H 4.112200 -0.677420 -0.301064\n H 2.259282 1.576683 0.694528\n H 5.292534 1.246946 0.537615\n H 3.391357 3.492172 1.446300\n H 4.906045 3.766301 0.585935\n H 4.774073 2.554275 3.238714\n H 5.335975 4.042833 2.875991"
  },
  {
    "path": "test/qm7/0446.xyz",
    "content": "13\ncharge = 0\n C 0.786936 -0.102546 -0.280014\n C 2.278145 -0.101946 0.044692\n C 2.679657 1.078717 0.854034\n C 3.262273 1.013976 2.052128\n C 3.623612 2.170946 2.794469\n N 3.924149 3.096069 3.412860\n H 0.529305 -0.959145 -0.905604\n H 0.499906 0.803761 -0.818766\n H 0.187384 -0.153761 0.631105\n H 2.845759 -0.087019 -0.893931\n H 2.555928 -1.021849 0.566720\n H 2.467443 2.058715 0.431669\n H 3.489402 0.058383 2.515427"
  },
  {
    "path": "test/qm7/0447.xyz",
    "content": "17\ncharge = 0\n C 3.516715 -0.633141 -1.088174\n C 2.840951 0.091534 0.070937\n C 2.933613 1.587580 -0.015860\n C 1.853707 2.361532 -0.073350\n C 4.310207 2.193213 -0.041191\n N 5.116392 1.718689 1.076140\n H 3.371456 -1.712402 -1.002788\n H 4.593009 -0.448641 -1.098615\n H 3.105552 -0.313262 -2.049261\n H 3.312193 -0.233340 1.004052\n H 1.786381 -0.192581 0.123649\n H 0.853920 1.940183 -0.078295\n H 1.933516 3.442719 -0.123134\n H 4.211499 3.286976 -0.092627\n H 4.816555 1.881543 -0.962222\n H 4.749659 2.077074 1.949689\n H 6.069665 2.047124 0.993451"
  },
  {
    "path": "test/qm7/0448.xyz",
    "content": "13\ncharge = 0\n C 1.131119 -0.404357 0.116582\n C 2.565755 0.107917 0.148603\n C 3.033156 0.633670 -1.179756\n C 3.406516 1.892503 -1.406535\n C 3.059486 -0.309851 -2.257720\n N 3.069165 -1.096910 -3.099067\n H 0.843078 -0.793730 1.094809\n H 1.015638 -1.209358 -0.612518\n H 0.436072 0.394553 -0.150635\n H 3.234370 -0.702472 0.458392\n H 2.670314 0.907935 0.885523\n H 3.394161 2.621581 -0.604610\n H 3.731660 2.221727 -2.385279"
  },
  {
    "path": "test/qm7/0449.xyz",
    "content": "19\ncharge = 0\n C 1.432003 -0.113281 0.385440\n C 2.862054 0.399932 0.338538\n C 3.197741 1.236666 -0.893573\n C 2.349050 2.495361 -0.996850\n C 4.684990 1.578180 -0.903515\n N 5.082484 2.217237 -2.149051\n H 1.275384 -0.759738 1.252149\n H 1.193828 -0.696126 -0.509348\n H 0.708806 0.702235 0.451096\n H 3.549086 -0.453133 0.381541\n H 3.065701 0.997769 1.236236\n H 3.001251 0.615302 -1.780937\n H 2.430116 3.086691 -0.078059\n H 1.293498 2.264191 -1.152662\n H 2.691573 3.115127 -1.826602\n H 5.257079 0.663213 -0.680422\n H 4.888396 2.280168 -0.086197\n H 5.045501 1.552597 -2.912727\n H 6.036248 2.550000 -2.094466"
  },
  {
    "path": "test/qm7/0450.xyz",
    "content": "19\ncharge = 0\n C 3.652328 -0.609433 -0.969278\n C 2.883104 0.087265 0.141372\n C 3.186910 -0.389761 1.567948\n C 2.412246 0.483052 2.547299\n C 2.770863 -1.851027 1.757820\n N 4.611807 -0.176888 1.832164\n H 3.364727 -0.206476 -1.943041\n H 3.460043 -1.684833 -0.995290\n H 4.729937 -0.456762 -0.868459\n H 1.807651 -0.027547 -0.033485\n H 3.097333 1.159826 0.103857\n H 1.336221 0.401749 2.376656\n H 2.706120 1.529100 2.439225\n H 2.609594 0.178491 3.579933\n H 1.709379 -2.001368 1.538876\n H 2.946938 -2.163823 2.791143\n H 3.345579 -2.517059 1.109265\n H 4.814883 -0.386305 2.803385\n H 5.172017 -0.815981 1.279929"
  },
  {
    "path": "test/qm7/0451.xyz",
    "content": "15\ncharge = 0\n C 2.794544 0.763784 1.129034\n C 2.398721 0.009919 -0.127042\n C 2.943408 -1.421959 -0.189560\n C 2.444348 -2.180013 -1.418858\n C 4.404281 -1.419036 -0.155608\n N 5.554389 -1.407466 -0.143937\n H 2.375128 1.771640 1.125276\n H 3.880165 0.853435 1.211700\n H 2.431442 0.255924 2.026781\n H 2.738262 0.550438 -1.016215\n H 1.308644 -0.057447 -0.199416\n H 2.616635 -1.954420 0.712270\n H 2.758758 -1.677215 -2.335462\n H 1.353544 -2.221560 -1.405836\n H 2.829780 -3.200063 -1.440455"
  },
  {
    "path": "test/qm7/0452.xyz",
    "content": "15\ncharge = 0\n C 1.057130 0.016775 -0.022144\n C 2.581753 0.001342 0.056476\n C 3.081029 -0.084775 1.420448\n C 3.481825 -0.166553 2.551571\n C 3.954076 -0.242343 3.927027\n N 3.145880 -1.163675 4.719950\n H 0.728929 0.081021 -1.061763\n H 0.648930 0.871248 0.520508\n H 0.637567 -0.890875 0.415005\n H 2.985129 0.905088 -0.413033\n H 2.973290 -0.842391 -0.521929\n H 3.989876 0.781260 4.332826\n H 4.986105 -0.610019 3.926412\n H 2.174534 -0.879012 4.690248\n H 3.439966 -1.130092 5.688580"
  },
  {
    "path": "test/qm7/0453.xyz",
    "content": "11\ncharge = 0\n C 1.012970 -0.001670 -0.097026\n C 2.539692 -0.069713 -0.084099\n C 3.042986 -1.402981 0.169813\n C 3.442748 -2.520685 0.382668\n C 3.900866 -3.785634 0.623410\n N 4.286686 -4.855624 0.827068\n H 0.688663 1.021684 -0.291860\n H 0.601279 -0.317327 0.862374\n H 0.601244 -0.647790 -0.873292\n H 2.943194 0.603435 0.680004\n H 2.943161 0.275424 -1.042170"
  },
  {
    "path": "test/qm7/0454.xyz",
    "content": "19\ncharge = 0\n C 1.120004 0.191510 -0.057033\n C 2.636488 0.143416 0.021250\n C 3.165997 -1.239415 0.363529\n C 4.686298 -1.337521 0.402369\n C 5.136968 -2.678456 0.970885\n N 5.225176 -1.052051 -0.923901\n H 0.762574 1.196459 -0.293772\n H 0.661712 -0.108318 0.890247\n H 0.743028 -0.483659 -0.830897\n H 2.987638 0.855378 0.777635\n H 3.076555 0.466064 -0.925836\n H 2.789174 -1.969262 -0.367468\n H 2.767204 -1.555247 1.334646\n H 5.055453 -0.542438 1.063300\n H 4.766217 -3.501755 0.351192\n H 4.765001 -2.831585 1.988177\n H 6.228056 -2.745437 0.998215\n H 4.949436 -1.785335 -1.569419\n H 6.238000 -1.053637 -0.901511"
  },
  {
    "path": "test/qm7/0455.xyz",
    "content": "15\ncharge = 0\n C 1.086801 0.085584 -0.114394\n C 2.603748 0.064146 -0.039265\n C 3.117024 -0.642143 1.204613\n C 4.644592 -0.656533 1.267117\n C 5.152908 -1.329044 2.451846\n N 5.535908 -1.864226 3.394641\n H 0.740284 0.597636 -1.014367\n H 0.656379 0.601111 0.748292\n H 0.678263 -0.928365 -0.130336\n H 2.988668 1.090326 -0.057852\n H 3.010334 -0.429294 -0.929640\n H 2.747458 -1.671867 1.229452\n H 2.726057 -0.151785 2.101401\n H 5.036725 0.365473 1.260290\n H 5.058149 -1.158118 0.386403"
  },
  {
    "path": "test/qm7/0456.xyz",
    "content": "19\ncharge = 0\n C 0.941105 -0.158850 0.108593\n C 2.459417 -0.114255 0.077878\n C 3.003635 1.199568 -0.459399\n C 4.518647 1.251803 -0.488726\n N 4.999878 2.501094 -1.037840\n C 6.440666 2.609880 -1.031542\n H 0.574964 -1.111528 0.498189\n H 0.522577 -0.026411 -0.893013\n H 0.535884 0.636097 0.741192\n H 2.837778 -0.938921 -0.537182\n H 2.851799 -0.285318 1.087029\n H 2.625486 2.025321 0.158202\n H 2.625755 1.376276 -1.472235\n H 4.899093 0.438992 -1.119932\n H 4.912446 1.058509 0.527601\n H 4.594421 3.272835 -0.522334\n H 6.866965 1.859712 -1.703999\n H 6.898961 2.460441 -0.038761\n H 6.741414 3.591847 -1.402540"
  },
  {
    "path": "test/qm7/0457.xyz",
    "content": "19\ncharge = 0\n C 1.054013 -0.782014 -0.236052\n C 2.057200 0.326534 -0.498585\n C 2.928839 0.090123 -1.728431\n C 4.058356 1.114773 -1.798942\n N 2.089053 0.048799 -2.916534\n C 2.723717 -0.458795 -4.111510\n H 0.415177 -0.545625 0.618126\n H 1.562614 -1.725768 -0.018371\n H 0.420475 -0.940040 -1.110002\n H 2.709292 0.457096 0.371546\n H 1.533061 1.282970 -0.627402\n H 3.375692 -0.909738 -1.638191\n H 3.650243 2.130187 -1.840721\n H 4.704875 1.052277 -0.919655\n H 4.685135 0.966745 -2.680957\n H 1.702704 0.970148 -3.088008\n H 3.025167 -1.497385 -3.947403\n H 3.615318 0.096608 -4.442892\n H 2.004969 -0.455084 -4.933917"
  },
  {
    "path": "test/qm7/0458.xyz",
    "content": "14\ncharge = 0\n C 0.919939 -0.139191 -0.039102\n C 2.407604 -0.163587 -0.042050\n C 3.188169 0.810617 -0.517581\n C 4.628543 0.768985 -0.511849\n N 5.313309 1.740958 -0.985240\n N 6.638164 1.669198 -0.963958\n H 0.522638 -0.223353 0.978257\n H 0.507058 -0.982461 -0.603357\n H 0.535494 0.783474 -0.478164\n H 2.881455 -1.049672 0.378782\n H 2.745545 1.707883 -0.944062\n H 5.118869 -0.118599 -0.090410\n H 7.141520 2.445984 -1.340794\n H 7.128692 0.872464 -0.585751"
  },
  {
    "path": "test/qm7/0459.xyz",
    "content": "14\ncharge = 0\n C 0.985879 0.107613 0.070160\n C 2.469540 0.040249 0.136582\n C 3.296185 1.019161 -0.216939\n C 4.771463 0.920074 -0.145978\n N 5.400798 2.131818 0.015583\n N 5.473302 -0.139499 -0.260889\n H 0.590921 -0.680505 -0.579090\n H 0.641397 1.070446 -0.310582\n H 0.542631 -0.053942 1.057798\n H 2.897311 -0.887724 0.513220\n H 2.889179 1.967056 -0.563875\n H 4.904781 2.851963 0.511912\n H 6.384727 2.064268 0.222322\n H 4.881906 -0.932178 -0.489613"
  },
  {
    "path": "test/qm7/0460.xyz",
    "content": "14\ncharge = 0\n C 1.123528 -0.067866 0.010983\n C 2.605537 0.090006 -0.146925\n C 3.175303 0.266279 -1.340673\n C 3.366164 0.035145 1.103324\n N 4.636799 0.154302 1.145025\n N 5.260437 0.094697 2.311233\n H 0.615996 -0.018145 -0.952539\n H 0.710318 0.714098 0.656552\n H 0.876848 -1.026564 0.478979\n H 2.576106 0.301158 -2.242775\n H 4.248010 0.378605 -1.437004\n H 2.792558 -0.115503 2.027500\n H 6.255306 0.193604 2.300308\n H 4.764280 -0.042806 3.179512"
  },
  {
    "path": "test/qm7/0461.xyz",
    "content": "14\ncharge = 0\n C 1.108003 0.287278 0.383586\n C 2.527961 0.031189 -0.012203\n C 3.137074 -1.123954 0.250975\n C 3.226928 1.120324 -0.753531\n N 4.600182 1.081561 -0.721129\n N 2.647338 2.033923 -1.430915\n H 0.722903 -0.533016 0.989361\n H 0.462089 0.379872 -0.495239\n H 1.013679 1.217125 0.950422\n H 2.623306 -1.918163 0.781114\n H 4.147026 -1.326681 -0.083704\n H 5.027450 0.744106 0.124163\n H 5.035249 1.895782 -1.125313\n H 1.641812 1.900374 -1.434387"
  },
  {
    "path": "test/qm7/0462.xyz",
    "content": "14\ncharge = 0\n C 1.131027 -0.067201 0.033314\n C 2.628167 -0.055633 0.092880\n C 3.305972 -1.273092 -0.365717\n C 4.454826 -1.794490 0.069687\n N 3.182051 1.028141 0.496796\n N 4.527995 1.118433 0.607428\n H 0.779822 -0.263846 -0.985177\n H 0.741728 0.895623 0.361029\n H 0.715553 -0.853076 0.671990\n H 2.763783 -1.819084 -1.136607\n H 5.024047 -1.360600 0.882838\n H 4.827625 -2.722311 -0.348603\n H 4.809322 2.084177 0.537838\n H 5.063603 0.508959 -0.007885"
  },
  {
    "path": "test/qm7/0463.xyz",
    "content": "16\ncharge = 0\n C 0.859504 -0.008296 0.034499\n C 2.381154 0.041117 -0.081897\n C 3.042303 -0.348414 1.237520\n C 2.851640 -0.845355 -1.189723\n N 3.447701 -0.383377 -2.207342\n N 3.779936 -1.240018 -3.214309\n H 0.511444 0.643489 0.840055\n H 0.517127 -1.023431 0.259270\n H 0.381718 0.310061 -0.894226\n H 2.684230 1.058428 -0.347128\n H 2.792040 -1.378328 1.511489\n H 2.701024 0.300302 2.048305\n H 4.129874 -0.271761 1.174119\n H 2.647588 -1.923331 -1.090921\n H 4.574187 -0.887368 -3.724576\n H 3.913441 -2.206007 -2.927147"
  },
  {
    "path": "test/qm7/0464.xyz",
    "content": "16\ncharge = 0\n C 1.020747 -0.048272 0.074361\n C 2.540857 -0.161101 0.033538\n C 3.182483 0.527678 1.233166\n C 2.970872 -1.618190 -0.044144\n N 3.662451 -1.951349 -1.167284\n N 2.737013 -2.511342 0.835709\n H 0.715444 1.000824 0.089632\n H 0.619067 -0.526233 0.971176\n H 0.561380 -0.527257 -0.792711\n H 2.891734 0.345849 -0.873015\n H 2.852052 0.068392 2.168009\n H 2.902942 1.583630 1.262538\n H 4.271751 0.461453 1.196150\n H 3.866411 -1.280292 -1.879873\n H 3.973654 -2.900404 -1.274659\n H 2.215242 -2.120164 1.614107"
  },
  {
    "path": "test/qm7/0465.xyz",
    "content": "12\ncharge = 0\n C 1.037617 -0.042972 0.029850\n C 2.484393 -0.082029 -0.026152\n C 3.687408 -0.137133 -0.081494\n C 5.102051 -0.118391 -0.115996\n N 5.780892 -1.143454 -0.466839\n N 7.118643 -1.019502 -0.534357\n H 0.600253 -0.445314 -0.887574\n H 0.678496 0.981708 0.153024\n H 0.660134 -0.634725 0.868233\n H 5.596729 0.819120 0.167144\n H 7.580605 -1.909665 -0.449854\n H 7.539599 -0.285443 0.027405"
  },
  {
    "path": "test/qm7/0466.xyz",
    "content": "12\ncharge = 0\n C 1.008351 0.074302 0.038638\n C 2.456767 0.076351 0.032387\n C 3.660535 0.074124 0.034882\n C 5.100872 0.056944 0.086377\n N 5.717316 0.448108 -1.061503\n N 5.783964 -0.292028 1.108953\n H 0.614119 0.969997 -0.447450\n H 0.622587 0.044427 1.060397\n H 0.620136 -0.797087 -0.494761\n H 5.190875 0.721407 -1.866887\n H 6.720819 0.455710 -1.084304\n H 5.166658 -0.551746 1.869880"
  },
  {
    "path": "test/qm7/0467.xyz",
    "content": "16\ncharge = 0\n C 2.011352 -0.194277 1.447882\n C 2.539935 0.026195 0.034122\n C 3.015320 -1.233639 -0.621859\n C 2.019890 -2.302840 -0.959279\n N 4.260586 -1.336756 -0.874517\n N 4.696996 -2.464572 -1.515403\n H 1.654058 0.742854 1.880726\n H 2.796607 -0.588831 2.097039\n H 1.178133 -0.902034 1.463136\n H 3.374496 0.729776 0.048656\n H 1.747207 0.471689 -0.580596\n H 0.999409 -1.977586 -0.758095\n H 2.191056 -3.219324 -0.380534\n H 2.096665 -2.573246 -2.017844\n H 5.689552 -2.566776 -1.372517\n H 4.204748 -3.319233 -1.274696"
  },
  {
    "path": "test/qm7/0468.xyz",
    "content": "16\ncharge = 0\n C 3.517216 0.419214 -1.479846\n C 3.049583 -0.242508 -0.194834\n C 3.252934 0.633865 1.042793\n C 4.689192 0.870467 1.360760\n N 5.191449 2.034297 1.358249\n N 6.528766 2.167009 1.583311\n H 3.370434 -0.237577 -2.340374\n H 4.577290 0.678993 -1.430490\n H 2.965240 1.344462 -1.666396\n H 3.577358 -1.193064 -0.053516\n H 1.987585 -0.495823 -0.273550\n H 2.774116 0.148173 1.902100\n H 2.768265 1.604298 0.905122\n H 5.310719 -0.010534 1.583042\n H 6.730054 3.076068 1.968709\n H 6.947489 1.421361 2.132919"
  },
  {
    "path": "test/qm7/0469.xyz",
    "content": "16\ncharge = 0\n C 1.784096 -0.212167 0.729883\n C 3.250990 -0.034584 0.379138\n C 3.554967 -0.416504 -1.068819\n C 5.005426 -0.225198 -1.434795\n N 5.855054 -1.163101 -0.904812\n N 5.486602 0.742515 -2.109531\n H 1.587318 0.070891 1.766260\n H 1.468824 -1.251954 0.604258\n H 1.146070 0.404670 0.090825\n H 3.872111 -0.635132 1.050066\n H 3.550016 1.006188 0.538302\n H 2.945983 0.187813 -1.746184\n H 3.266230 -1.461919 -1.235519\n H 5.494619 -2.082370 -0.720416\n H 6.802183 -1.122719 -1.244775\n H 4.749321 1.385091 -2.381571"
  },
  {
    "path": "test/qm7/0470.xyz",
    "content": "17\ncharge = 0\n C 0.962507 -0.567400 -0.358324\n C 2.477561 -0.559387 -0.247356\n C 2.961005 0.093183 1.033421\n N 4.408019 0.130938 1.096597\n C 4.982043 0.245440 2.418710\n C 5.044166 -1.033060 1.676927\n H 0.634556 -1.040339 -1.286358\n H 0.559285 0.449157 -0.345042\n H 0.504437 -1.114047 0.471020\n H 2.918718 -0.027751 -1.095742\n H 2.861026 -1.584614 -0.292452\n H 2.533060 -0.437231 1.904228\n H 2.597373 1.125868 1.081216\n H 4.298203 0.292487 3.263680\n H 5.860677 0.875926 2.503285\n H 4.400585 -1.837848 2.026928\n H 5.968980 -1.354923 1.210552"
  },
  {
    "path": "test/qm7/0471.xyz",
    "content": "15\ncharge = 0\n C 1.578053 1.146837 -0.597799\n C 2.464009 0.277933 -0.133622\n C 3.058321 -0.833250 -0.933361\n N 4.507790 -0.816310 -0.848359\n C 5.208853 -1.476423 -1.927794\n C 5.184766 0.000535 -1.832410\n H 1.164300 1.927341 0.030200\n H 1.228015 1.104881 -1.624970\n H 2.806728 0.346509 0.896119\n H 2.701522 -0.774084 -1.975960\n H 2.722080 -1.795922 -0.528983\n H 4.611665 -1.930666 -2.715438\n H 6.097104 -2.032404 -1.647748\n H 4.569254 0.534965 -2.552355\n H 6.055930 0.542958 -1.482011"
  },
  {
    "path": "test/qm7/0472.xyz",
    "content": "13\ncharge = 0\n C 4.328889 2.294551 0.871331\n C 3.901102 1.244815 0.478865\n C 3.385257 -0.022925 -0.017340\n N 3.951607 -1.155412 0.694131\n C 3.985401 -2.393762 -0.056987\n C 5.225993 -1.627957 0.195187\n H 4.705977 3.223866 1.227467\n H 3.576938 -0.080064 -1.103391\n H 2.298494 -0.046523 0.115107\n H 3.594248 -2.382050 -1.071902\n H 3.767131 -3.292777 0.508330\n H 5.664871 -1.100934 -0.648553\n H 5.932700 -1.956919 0.948334"
  },
  {
    "path": "test/qm7/0473.xyz",
    "content": "17\ncharge = 0\n C 1.001875 -0.053872 -0.048963\n C 2.518414 0.040200 -0.048964\n C 3.132536 -1.176634 0.635452\n N 2.947772 0.324240 -1.417627\n C 4.332221 0.199814 -1.797226\n C 3.315764 -0.747952 -2.313160\n H 0.616488 -0.172004 0.966513\n H 0.673549 -0.916526 -0.636320\n H 0.563630 0.842424 -0.490067\n H 2.807593 0.928968 0.524796\n H 2.785306 -2.111679 0.188304\n H 2.831641 -1.190023 1.685273\n H 4.224594 -1.167991 0.613311\n H 5.046193 -0.193269 -1.078259\n H 4.717221 0.993997 -2.428943\n H 3.361218 -1.763291 -1.929935\n H 2.946096 -0.661103 -3.329675"
  },
  {
    "path": "test/qm7/0474.xyz",
    "content": "19\ncharge = 0\n C 0.990840 0.107813 0.263092\n C 2.503046 0.060779 0.130648\n C 2.958297 -0.579191 -1.166940\n N 4.400428 -0.586608 -1.282640\n C 4.885263 -1.228952 -2.486134\n C 6.398747 -1.265786 -2.516799\n H 0.687685 0.571582 1.204163\n H 0.556758 -0.895526 0.233518\n H 0.541207 0.685074 -0.549691\n H 2.927770 -0.497789 0.974022\n H 2.922776 1.069682 0.187876\n H 2.554775 -0.009323 -2.013139\n H 2.522467 -1.593445 -1.246860\n H 4.802241 -1.044556 -0.471698\n H 4.513157 -0.656740 -3.343651\n H 4.486528 -2.253314 -2.605134\n H 6.809695 -0.256767 -2.444053\n H 6.759722 -1.723356 -3.440356\n H 6.794807 -1.851796 -1.681714"
  },
  {
    "path": "test/qm7/0475.xyz",
    "content": "17\ncharge = 0\n C 0.933941 -0.133138 0.064109\n C 2.457372 -0.023089 -0.013086\n C 2.877855 1.430268 0.190159\n N 3.005899 -0.918305 1.011204\n C 2.907691 -0.579709 -1.339190\n C 3.528196 0.070703 -2.312734\n H 0.580858 0.190665 1.048318\n H 0.618677 -1.167050 -0.086520\n H 0.459349 0.494912 -0.691840\n H 2.537594 1.777901 1.169192\n H 2.446912 2.092101 -0.565618\n H 3.965468 1.532960 0.154486\n H 2.687057 -0.628526 1.929439\n H 4.018140 -0.860861 1.015228\n H 2.681828 -1.637294 -1.460039\n H 3.784992 1.121634 -2.238591\n H 3.802491 -0.432862 -3.232618"
  },
  {
    "path": "test/qm7/0476.xyz",
    "content": "15\ncharge = 0\n C 0.966535 0.046967 0.097314\n C 2.495852 0.041183 0.083604\n C 3.007338 0.227012 -1.352463\n N 2.955313 1.092266 0.995271\n C 2.984837 -1.244553 0.593826\n C 3.395434 -2.302923 0.983643\n H 0.601008 1.010174 -0.270363\n H 0.600285 -0.100286 1.113019\n H 0.568665 -0.739660 -0.545075\n H 2.643838 1.179368 -1.748976\n H 2.660150 -0.575136 -2.007358\n H 4.099036 0.235285 -1.371683\n H 2.687738 1.996992 0.622721\n H 3.966648 1.079928 1.058833\n H 3.754223 -3.239516 1.339586"
  },
  {
    "path": "test/qm7/0477.xyz",
    "content": "19\ncharge = 0\n C 1.009999 0.218885 -0.109310\n C 2.510183 0.057312 0.081595\n C 2.904045 0.305939 1.538354\n N 2.975674 -1.211850 -0.475277\n C 4.398333 -1.249073 -0.702456\n C 2.525907 -2.393457 0.220435\n H 0.704861 1.237523 0.141266\n H 0.442570 -0.455728 0.537026\n H 0.733291 0.016385 -1.145497\n H 2.998117 0.826159 -0.529493\n H 2.392054 -0.385885 2.212599\n H 2.627603 1.319768 1.837902\n H 3.979976 0.197895 1.693974\n H 4.707211 -0.373324 -1.278657\n H 4.651616 -2.139791 -1.283980\n H 5.002933 -1.279413 0.222099\n H 1.442387 -2.378153 0.346474\n H 2.985440 -2.527947 1.215411\n H 2.774010 -3.276155 -0.374955"
  },
  {
    "path": "test/qm7/0478.xyz",
    "content": "17\ncharge = 0\n C 1.059052 0.145486 0.254505\n C 2.491357 -0.119771 -0.198483\n C 2.769831 -1.620961 -0.316717\n N 2.606044 -2.290922 0.964038\n C 2.775533 0.557941 -1.501161\n C 3.701663 1.484335 -1.703906\n H 0.841186 -0.410963 1.166909\n H 0.348420 -0.175592 -0.513798\n H 0.896676 1.209916 0.435668\n H 3.180858 0.287869 0.553144\n H 3.767104 -1.755220 -0.761811\n H 2.049904 -2.055646 -1.019603\n H 3.354002 -2.030200 1.595597\n H 2.653651 -3.295117 0.851338\n H 2.148530 0.247190 -2.337573\n H 4.344304 1.827704 -0.898485\n H 3.850494 1.937251 -2.677463"
  },
  {
    "path": "test/qm7/0479.xyz",
    "content": "15\ncharge = 0\n C 1.060014 0.063627 -0.008950\n C 2.585287 -0.001047 -0.056081\n C 3.082915 -1.447279 -0.003403\n N 4.528850 -1.492523 0.089174\n C 3.104536 0.674523 -1.240079\n C 3.530087 1.207964 -2.229172\n H 0.691357 -0.405945 0.906078\n H 0.623331 -0.456916 -0.864139\n H 0.711695 1.096946 -0.030371\n H 2.995716 0.510932 0.822511\n H 2.665870 -1.983322 -0.870925\n H 2.663885 -1.910768 0.895226\n H 4.941044 -1.081117 -0.740794\n H 4.854623 -2.448733 0.144261\n H 3.902680 1.693367 -3.099925"
  },
  {
    "path": "test/qm7/0480.xyz",
    "content": "19\ncharge = 0\n C 0.908511 0.051389 0.003139\n C 2.421067 -0.085930 -0.000107\n C 2.966580 -1.048755 1.057248\n N 2.471125 -2.415787 0.948281\n C 4.491308 -1.066199 1.040719\n C 5.109187 -1.812937 2.209406\n H 0.574676 0.780832 -0.738072\n H 0.544416 0.383479 0.980234\n H 0.414737 -0.895192 -0.232097\n H 2.874006 0.899393 0.158866\n H 2.761919 -0.422364 -0.988050\n H 2.645015 -0.682358 2.042443\n H 2.668586 -2.784353 0.023533\n H 1.467551 -2.450317 1.072624\n H 4.853590 -0.032807 1.023613\n H 4.819797 -1.517013 0.094631\n H 4.858264 -1.329412 3.158055\n H 6.198547 -1.841597 2.130464\n H 4.737508 -2.837663 2.251881"
  },
  {
    "path": "test/qm7/0481.xyz",
    "content": "17\ncharge = 0\n C 1.174572 0.109035 0.200451\n C 2.647767 0.460493 0.081563\n C 3.228143 0.196848 -1.306560\n N 2.587359 0.920549 -2.400948\n C 4.704990 0.448861 -1.408264\n C 5.516915 0.846231 -0.438478\n H 0.814231 0.265554 1.219373\n H 0.995170 -0.939680 -0.055064\n H 0.554444 0.723821 -0.457172\n H 3.214754 -0.121509 0.815765\n H 2.800683 1.516130 0.335772\n H 3.078492 -0.870900 -1.528481\n H 2.667278 1.920124 -2.250311\n H 1.601394 0.698817 -2.453003\n H 5.102876 0.294856 -2.408689\n H 5.171375 1.026749 0.573392\n H 6.572856 1.003231 -0.626244"
  },
  {
    "path": "test/qm7/0482.xyz",
    "content": "15\ncharge = 0\n C 2.908918 -0.519937 -1.379862\n C 2.522153 -0.092451 0.024120\n C 3.065186 1.286543 0.430820\n N 2.594894 1.767936 1.725036\n C 4.526129 1.295499 0.415161\n C 5.726106 1.266020 0.410393\n H 2.478643 -1.492933 -1.625978\n H 3.993479 -0.594585 -1.482635\n H 2.552058 0.198298 -2.123662\n H 2.870107 -0.828362 0.756894\n H 1.430835 -0.047242 0.113605\n H 2.728865 2.012257 -0.322282\n H 2.963092 1.182114 2.465444\n H 1.584154 1.704618 1.763887\n H 6.790342 1.256854 0.405859"
  },
  {
    "path": "test/qm7/0483.xyz",
    "content": "19\ncharge = 0\n C 1.160756 0.174250 -0.392955\n C 2.641953 0.492440 -0.273541\n C 3.358943 -0.487204 0.639287\n N 4.799137 -0.325931 0.671300\n C 5.209788 0.921606 1.271540\n C 5.430764 -1.442150 1.333715\n H 0.651428 0.890396 -1.041170\n H 0.668130 0.203609 0.583097\n H 1.001648 -0.823303 -0.812119\n H 2.759930 1.514381 0.099101\n H 3.118585 0.460946 -1.258371\n H 3.153378 -1.503106 0.284399\n H 2.926199 -0.421785 1.658792\n H 4.818909 1.769955 0.708726\n H 6.299726 0.991106 1.260069\n H 4.873770 1.020886 2.321374\n H 5.163060 -2.374667 0.831580\n H 5.141574 -1.532524 2.397688\n H 6.517113 -1.333804 1.290499"
  },
  {
    "path": "test/qm7/0484.xyz",
    "content": "8\ncharge = 0\n C 0.962815 -0.024251 0.086985\n C 2.299485 -0.024686 0.088607\n C 3.047223 -0.354052 1.263810\n N 3.641693 -0.619802 2.212030\n C 3.050261 0.304116 -1.084629\n N 3.647572 0.569394 -2.031189\n H 0.411259 -0.275503 0.983436\n H 0.413793 0.227385 -0.810940"
  },
  {
    "path": "test/qm7/0485.xyz",
    "content": "14\ncharge = 0\n C 1.319389 -0.147620 1.223889\n C 2.111025 -0.181410 0.161956\n C 3.324254 0.676369 -0.004603\n N 4.514740 -0.113179 -0.211421\n C 5.454980 0.157799 -1.160123\n N 6.590408 -0.379655 -1.346962\n H 0.445911 -0.783891 1.303606\n H 1.514856 0.527195 2.052057\n H 1.905124 -0.871779 -0.653011\n H 3.423761 1.344920 0.860639\n H 3.207115 1.314931 -0.886570\n H 4.744597 -0.791315 0.497533\n H 5.138532 0.946478 -1.848254\n H 6.790518 -1.098842 -0.651146"
  },
  {
    "path": "test/qm7/0486.xyz",
    "content": "14\ncharge = 0\n C 0.779497 0.083785 0.103744\n C 2.251627 0.170422 -0.105868\n C 3.119096 0.504362 0.847481\n N 4.489277 0.592386 0.680073\n C 5.407315 0.933446 1.643354\n N 5.243412 1.237299 2.862979\n H 0.402301 -0.921214 -0.111628\n H 0.239454 0.770667 -0.555978\n H 0.510040 0.328290 1.133446\n H 2.625094 -0.055650 -1.103363\n H 2.769729 0.733572 1.848131\n H 4.854081 0.387624 -0.234859\n H 6.424430 0.927667 1.247094\n H 4.266848 1.218045 3.149194"
  },
  {
    "path": "test/qm7/0487.xyz",
    "content": "14\ncharge = 0\n C 0.611965 0.246317 0.452408\n C 2.048281 0.292046 0.035431\n C 2.866917 1.281776 0.400549\n N 2.414634 -0.786424 -0.767418\n C 3.649090 -1.381065 -0.925159\n N 4.755817 -1.145960 -0.359133\n H 0.342606 1.137820 1.016175\n H 0.412341 -0.634663 1.069766\n H -0.044969 0.189814 -0.422549\n H 2.492515 2.067418 1.042276\n H 3.885950 1.368290 0.052100\n H 1.652008 -1.278817 -1.201290\n H 3.604229 -2.187346 -1.660989\n H 4.680136 -0.401617 0.329544"
  },
  {
    "path": "test/qm7/0488.xyz",
    "content": "12\ncharge = 0\n C 0.984337 -0.201627 0.005328\n C 2.477672 -0.058291 -0.014174\n C 3.149942 1.102843 -0.172093\n N 2.619053 2.335219 -0.339714\n C 3.244229 -1.239775 0.146499\n N 3.836090 -2.223028 0.280217\n H 0.478011 0.756348 -0.124954\n H 0.641248 -0.627339 0.951906\n H 0.641239 -0.864666 -0.793180\n H 4.234045 1.078469 -0.168787\n H 1.628523 2.486224 -0.360144\n H 3.214013 3.132313 -0.447994"
  },
  {
    "path": "test/qm7/0489.xyz",
    "content": "18\ncharge = 0\n C 1.029420 0.052644 -0.053167\n C 2.549432 0.116187 -0.103570\n C 2.990677 1.176144 -1.116890\n N 3.048950 0.381039 1.241699\n C 3.089762 -1.258404 -0.508174\n N 4.545945 -1.284122 -0.520764\n H 0.615721 1.012617 0.268471\n H 0.705618 -0.707352 0.660832\n H 0.607604 -0.179824 -1.034752\n H 2.590090 2.155177 -0.838587\n H 2.635542 0.947950 -2.127147\n H 4.080022 1.260986 -1.141954\n H 2.866133 1.342186 1.505798\n H 4.055597 0.247667 1.236334\n H 2.638420 -1.546223 -1.469039\n H 2.746748 -1.975245 0.242262\n H 4.914232 -0.938407 -1.396912\n H 4.892377 -2.225829 -0.402921"
  },
  {
    "path": "test/qm7/0490.xyz",
    "content": "16\ncharge = 0\n C 0.940291 -0.389475 0.704700\n C 2.305709 -0.196476 0.058741\n C 2.883409 -1.516217 -0.434616\n N 2.247490 0.781157 -1.007504\n C 2.924348 1.960646 -1.017936\n N 2.940073 2.878535 -1.897973\n H 0.997134 -1.099583 1.532972\n H 0.223468 -0.784580 -0.021883\n H 0.551572 0.557097 1.084129\n H 2.986920 0.221509 0.807186\n H 2.240055 -1.953887 -1.204297\n H 2.960476 -2.238100 0.381755\n H 3.875726 -1.370458 -0.864880\n H 1.660863 0.570755 -1.800124\n H 3.532168 2.101355 -0.119842\n H 2.342108 2.650622 -2.693008"
  },
  {
    "path": "test/qm7/0491.xyz",
    "content": "10\ncharge = 0\n C 0.890058 0.042556 0.040404\n C 2.425457 0.008652 0.057862\n C 2.943909 0.051435 1.425856\n N 3.318221 0.114580 2.509446\n C 2.940282 -1.162359 -0.653411\n N 3.312433 -2.075532 -1.241571\n H 0.539690 0.942935 0.544317\n H 0.484121 -0.830103 0.550574\n H 0.537426 0.046711 -0.990615\n H 2.813313 0.894125 -0.459763"
  },
  {
    "path": "test/qm7/0492.xyz",
    "content": "18\ncharge = 0\n C 1.013829 0.053417 0.153114\n C 2.488838 0.123211 -0.207922\n C 2.764289 -0.526554 -1.559026\n N 2.523279 -1.965073 -1.509860\n C 2.992480 1.561539 -0.176981\n N 4.444356 1.628143 -0.271855\n H 0.648708 -0.970091 0.059446\n H 0.423180 0.683569 -0.520508\n H 0.832571 0.397787 1.174736\n H 3.056229 -0.439013 0.550046\n H 3.780277 -0.257475 -1.874275\n H 2.072778 -0.096985 -2.293968\n H 3.248649 -2.417344 -0.965268\n H 2.572885 -2.362910 -2.439189\n H 2.589986 2.053287 0.722450\n H 2.573513 2.099504 -1.035780\n H 4.866978 1.277707 0.579560\n H 4.753766 2.585381 -0.379801"
  },
  {
    "path": "test/qm7/0493.xyz",
    "content": "18\ncharge = 0\n C 1.455817 -0.205788 -0.200714\n C 2.009317 1.152241 0.203948\n C 3.316287 1.137475 1.006905\n N 3.541176 2.361622 1.771335\n C 4.569878 0.918903 0.164502\n N 4.582555 -0.363528 -0.523696\n H 2.137593 -0.724451 -0.873392\n H 0.488083 -0.096944 -0.697131\n H 1.301792 -0.838904 0.679072\n H 2.152200 1.779154 -0.685751\n H 1.260750 1.666926 0.818160\n H 3.257423 0.319023 1.739231\n H 2.749366 2.543568 2.376409\n H 3.601639 3.153202 1.138708\n H 5.432654 1.078389 0.825977\n H 4.606282 1.706880 -0.598461\n H 4.666665 -1.118360 0.147381\n H 5.389803 -0.425829 -1.130783"
  },
  {
    "path": "test/qm7/0494.xyz",
    "content": "16\ncharge = 0\n C 1.004809 -0.098195 -0.252642\n C 2.511678 0.035051 -0.122327\n C 3.028088 -0.520206 1.191542\n N 4.456663 -0.381378 1.288774\n C 5.178953 -0.796653 2.363002\n N 4.775401 -1.355175 3.432158\n H 0.654367 0.306609 -1.203699\n H 0.489647 0.439601 0.547413\n H 0.694642 -1.145097 -0.202635\n H 2.798836 1.089533 -0.201869\n H 3.003120 -0.489430 -0.949440\n H 2.747270 -1.578986 1.277947\n H 2.542515 0.002889 2.026967\n H 4.945974 0.045010 0.522685\n H 6.249013 -0.605005 2.251019\n H 3.765113 -1.486577 3.433515"
  },
  {
    "path": "test/qm7/0495.xyz",
    "content": "12\ncharge = 0\n C 0.863723 -0.104781 -0.494666\n C 2.163522 -0.062983 -0.205112\n C 2.715285 -0.701185 0.967559\n N 3.967478 -0.641353 1.215051\n N 4.297080 -1.314625 2.382677\n C 5.538334 -1.260494 2.636908\n H 0.460996 0.377441 -1.376800\n H 0.161108 -0.626395 0.147399\n H 2.868192 0.458032 -0.845650\n H 2.045004 -1.238956 1.644177\n H 5.896084 -1.758962 3.532491\n H 6.240194 -0.734237 1.987566"
  },
  {
    "path": "test/qm7/0496.xyz",
    "content": "14\ncharge = 0\n C 1.673212 -1.203206 0.207747\n C 2.414922 -0.125929 -0.004885\n C 3.022488 0.701762 1.078165\n N 4.454430 0.798579 0.895085\n N 5.059782 1.782406 1.581547\n C 6.295881 1.680172 1.852790\n H 1.237373 -1.764716 -0.610344\n H 1.466793 -1.556906 1.213502\n H 2.617879 0.205270 -1.020837\n H 2.748571 0.294174 2.062340\n H 2.639767 1.725777 1.033884\n H 4.936608 -0.097253 0.893524\n H 6.774913 2.509584 2.358371\n H 6.897270 0.804387 1.587310"
  },
  {
    "path": "test/qm7/0497.xyz",
    "content": "14\ncharge = 0\n C 0.932041 0.055919 -0.030649\n C 2.402182 0.170263 0.181438\n C 2.891778 0.443866 1.571185\n N 3.153955 0.026277 -0.843637\n N 4.507844 0.148636 -0.552296\n C 5.235064 0.003299 -1.579173\n H 0.432148 0.978392 0.283040\n H 0.521881 -0.746818 0.591151\n H 0.707337 -0.142697 -1.077316\n H 2.057369 0.525051 2.268221\n H 3.474366 1.366772 1.597084\n H 3.563426 -0.349976 1.903668\n H 6.311681 0.080643 -1.459186\n H 4.809419 -0.194735 -2.565230"
  },
  {
    "path": "test/qm7/0498.xyz",
    "content": "16\ncharge = 0\n C 1.059181 0.043453 0.189134\n C 2.550042 -0.202166 0.320119\n C 2.936432 -0.601755 1.731399\n N 2.915737 -1.253766 -0.618775\n N 4.228048 -1.518658 -0.720522\n C 4.673274 -2.067188 -1.775194\n H 0.744756 0.835144 0.871024\n H 0.498454 -0.862858 0.432837\n H 0.788976 0.352883 -0.825067\n H 3.082424 0.727079 0.063240\n H 2.376598 -1.488082 2.041297\n H 2.718662 0.211322 2.427754\n H 4.000717 -0.831081 1.785826\n H 2.419371 -1.201971 -1.505483\n H 5.727254 -2.313645 -1.815537\n H 4.040263 -2.312301 -2.634941"
  },
  {
    "path": "test/qm7/0499.xyz",
    "content": "16\ncharge = 0\n C 1.780848 -1.161260 -0.718313\n C 2.784029 -0.072889 -0.352227\n C 2.761995 0.264617 1.098728\n N 3.796071 0.144361 1.824863\n N 3.739781 0.531793 3.122254\n C 4.676371 -0.151838 3.980428\n H 1.790829 -1.358271 -1.792595\n H 0.762500 -0.871450 -0.444509\n H 2.012023 -2.094695 -0.200008\n H 2.559927 0.830245 -0.934199\n H 3.799659 -0.377982 -0.613670\n H 1.813557 0.627027 1.523130\n H 2.796706 0.574436 3.500764\n H 5.680259 -0.028100 3.573341\n H 4.476395 -1.227489 4.082544\n H 4.645140 0.307595 4.970057"
  },
  {
    "path": "test/qm7/0500.xyz",
    "content": "14\ncharge = 0\n C 0.789287 0.195293 -0.005530\n C 2.305722 0.110508 -0.153829\n C 2.813898 -1.262556 0.095028\n N 3.461095 -1.903397 -0.790566\n N 3.834856 -3.173601 -0.348376\n C 4.491251 -3.812022 -1.222802\n H 0.445151 1.221601 -0.145858\n H 0.467160 -0.132406 0.986126\n H 0.289302 -0.433952 -0.744777\n H 2.775613 0.786044 0.571732\n H 2.622064 0.426432 -1.149734\n H 2.611243 -1.731373 1.064138\n H 4.828661 -4.813970 -0.974895\n H 4.721307 -3.386402 -2.201348"
  },
  {
    "path": "test/qm7/0502.xyz",
    "content": "16\ncharge = 0\n C 1.201240 -0.100716 0.432430\n C 2.690191 0.139782 0.256593\n C 2.992440 1.028561 -0.933902\n N 4.409297 1.229915 -1.063201\n N 4.880912 1.977710 -2.044025\n C 6.135587 2.160518 -2.166317\n H 1.003582 -0.741983 1.293560\n H 0.772203 -0.585691 -0.448287\n H 0.664476 0.838797 0.587781\n H 3.207560 -0.818368 0.130432\n H 3.100240 0.600787 1.162665\n H 2.484454 1.994033 -0.812369\n H 2.592169 0.570638 -1.847715\n H 5.042415 0.796407 -0.403140\n H 6.479674 2.780507 -2.983766\n H 6.872262 1.721513 -1.485849"
  },
  {
    "path": "test/qm7/0503.xyz",
    "content": "17\ncharge = 0\n C 1.314019 -0.151977 0.083108\n C 2.800000 0.135560 0.034662\n N 3.241608 0.792139 1.249075\n C 4.467589 1.557782 1.149204\n C 3.157830 2.238648 1.267310\n C 2.705081 2.900142 2.533505\n H 0.990926 -0.678252 -0.817986\n H 0.737951 0.774028 0.157203\n H 1.072342 -0.769124 0.950674\n H 3.037777 0.741357 -0.857790\n H 3.360277 -0.800481 -0.059601\n H 4.967277 1.589424 0.183200\n H 5.131260 1.503919 2.006818\n H 2.797322 2.698776 0.346029\n H 3.107922 2.373396 3.400397\n H 1.614551 2.893731 2.611353\n H 3.041677 3.939743 2.572538"
  },
  {
    "path": "test/qm7/0504.xyz",
    "content": "17\ncharge = 0\n C 2.888082 -0.763749 0.870155\n C 2.326898 0.242393 -0.113880\n N 3.246811 1.344063 -0.312105\n C 2.712832 2.576693 -0.848499\n C 3.191838 2.513990 0.552480\n C 2.239197 2.658786 1.706232\n H 2.221328 -1.623768 0.966903\n H 3.011510 -0.320060 1.860840\n H 3.865470 -1.117755 0.536597\n H 1.327270 0.570238 0.211275\n H 2.190261 -0.232933 -1.090704\n H 1.633831 2.639058 -0.985170\n H 3.297746 3.059988 -1.625124\n H 4.182151 2.917179 0.753714\n H 2.155072 3.713817 1.979502\n H 1.235831 2.303403 1.470050\n H 2.595392 2.118766 2.587834"
  },
  {
    "path": "test/qm7/0505.xyz",
    "content": "17\ncharge = 0\n C 1.149039 0.733340 -0.373661\n C 2.336382 -0.192381 -0.534632\n N 3.478352 0.289096 0.219459\n C 4.625123 -0.556443 0.138678\n C 5.589377 -0.308583 -0.979403\n C 5.958196 0.051999 0.429154\n H 0.298538 0.382434 -0.961877\n H 1.402634 1.744893 -0.697475\n H 0.828511 0.784836 0.671428\n H 2.631691 -0.241042 -1.587775\n H 2.047887 -1.218838 -0.246973\n H 3.217103 0.430292 1.188661\n H 4.496667 -1.602311 0.430490\n H 5.349399 0.506960 -1.649884\n H 6.075406 -1.159493 -1.439890\n H 5.963379 1.104268 0.683774\n H 6.697316 -0.550819 0.941627"
  },
  {
    "path": "test/qm7/0506.xyz",
    "content": "17\ncharge = 0\n C 1.099826 0.277955 -0.132275\n C 2.591353 0.021444 0.058199\n N 3.169737 -0.840400 -0.965604\n C 3.348408 1.330246 0.156049\n C 4.837179 1.379381 0.055078\n C 3.994390 1.965689 -1.038314\n H 0.542403 -0.662149 -0.162424\n H 0.922922 0.809440 -1.072706\n H 0.689497 0.888178 0.677445\n H 2.730896 -0.502098 1.012406\n H 2.859951 -0.546753 -1.885293\n H 2.847750 -1.791686 -0.843079\n H 2.901428 2.024380 0.861561\n H 5.336226 0.445402 -0.171272\n H 5.376341 2.051980 0.710732\n H 3.978523 1.429796 -1.979232\n H 3.941660 3.042994 -1.135160"
  },
  {
    "path": "test/qm7/0507.xyz",
    "content": "16\ncharge = 0\n C 0.866174 -0.271559 0.039734\n C 2.351453 0.044726 -0.030407\n N 2.955807 -0.207851 1.271268\n C 3.011937 -0.809037 -1.094833\n C 4.415707 -1.242672 -0.998016\n N 3.326839 -2.201115 -0.810181\n H 0.358398 0.382056 0.754719\n H 0.711724 -1.308401 0.348979\n H 0.393696 -0.133603 -0.934458\n H 2.461518 1.095688 -0.341655\n H 2.329732 0.069847 2.014976\n H 3.814077 0.313955 1.389596\n H 2.602443 -0.646093 -2.089373\n H 4.986179 -0.952593 -0.121516\n H 5.002354 -1.377701 -1.900395\n H 3.208584 -2.332127 0.193351"
  },
  {
    "path": "test/qm7/0508.xyz",
    "content": "17\ncharge = 0\n C 0.979012 0.282977 -0.080776\n C 2.427345 -0.206308 0.015821\n N 2.644305 -1.127549 1.119412\n C 2.910952 -0.785611 -1.294231\n C 2.721579 0.072872 -2.508013\n C 3.494997 -1.976947 -1.372368\n H 0.662674 0.702029 0.877759\n H 0.311543 -0.549173 -0.325031\n H 0.847914 1.057190 -0.839751\n H 3.058393 0.672166 0.214878\n H 2.034270 -1.932280 1.019844\n H 2.395515 -0.679905 1.992798\n H 3.099225 1.086736 -2.337186\n H 1.665786 0.171118 -2.777368\n H 3.248369 -0.345894 -3.366019\n H 3.667477 -2.582367 -0.492000\n H 3.842763 -2.362655 -2.324669"
  },
  {
    "path": "test/qm7/0509.xyz",
    "content": "17\ncharge = 0\n C 0.767548 -0.166962 0.084739\n C 2.284245 -0.053849 0.001445\n N 2.979949 -1.334918 0.049806\n C 2.731946 0.687018 -1.259676\n C 2.289690 2.109910 -1.315209\n C 1.558067 2.652700 -2.278485\n H 0.466289 -0.676351 1.004076\n H 0.381434 -0.743919 -0.762308\n H 0.286976 0.814439 0.066125\n H 2.636258 0.524093 0.865620\n H 2.705555 -1.903742 -0.744852\n H 2.704994 -1.850839 0.877701\n H 2.366298 0.150368 -2.143939\n H 3.826486 0.641008 -1.286768\n H 2.612682 2.738766 -0.485896\n H 1.212976 2.067219 -3.125497\n H 1.281998 3.700768 -2.260873"
  },
  {
    "path": "test/qm7/0510.xyz",
    "content": "15\ncharge = 0\n C 0.845441 -0.018798 -0.081278\n C 2.356699 -0.094805 0.104632\n N 2.777878 -0.404064 1.460294\n C 2.952656 -1.128203 -0.858044\n C 4.403413 -1.119536 -0.919755\n C 5.601107 -1.101910 -0.994606\n H 0.410946 0.712075 0.605022\n H 0.382533 -0.989261 0.126309\n H 0.573921 0.273685 -1.099727\n H 2.792244 0.878121 -0.147574\n H 2.364490 -1.277967 1.767965\n H 2.465766 0.313295 2.102896\n H 2.553064 -0.953740 -1.862436\n H 2.606544 -2.126638 -0.560920\n H 6.663599 -1.087144 -1.047577"
  },
  {
    "path": "test/qm7/0511.xyz",
    "content": "19\ncharge = 0\n C 1.625006 -0.870177 -0.460115\n C 2.871940 -1.466153 0.165029\n N 3.157484 -0.962466 1.496361\n C 2.158064 -1.376623 2.454078\n C 4.495787 -1.338507 1.914900\n C 4.977100 -0.608053 3.154093\n H 1.545325 -1.185103 -1.503121\n H 1.669121 0.220850 -0.431745\n H 0.710372 -1.188528 0.043569\n H 3.731114 -1.216876 -0.464963\n H 2.794886 -2.571543 0.164180\n H 1.170290 -1.032991 2.146377\n H 2.361623 -0.937589 3.430960\n H 2.117591 -2.476319 2.573261\n H 5.170726 -1.102449 1.086681\n H 4.571162 -2.432118 2.076701\n H 4.872361 0.471455 3.024489\n H 6.031074 -0.833312 3.332356\n H 4.428776 -0.899397 4.051899"
  },
  {
    "path": "test/qm7/0512.xyz",
    "content": "19\ncharge = 0\n C 1.219261 -0.502203 -0.492853\n C 2.720057 -0.410300 -0.312398\n N 3.306510 0.466383 -1.305918\n C 4.720365 0.757828 -1.122564\n C 5.570326 -0.458354 -1.455718\n C 5.097285 1.934832 -2.004188\n H 0.779388 -1.186103 0.235974\n H 0.973895 -0.858452 -1.495553\n H 0.745075 0.474860 -0.356915\n H 3.156487 -1.407660 -0.422259\n H 2.950762 -0.083162 0.718408\n H 2.791055 1.339302 -1.315632\n H 4.927096 1.035698 -0.071080\n H 5.391290 -0.768268 -2.488690\n H 5.347171 -1.304475 -0.802925\n H 6.631393 -0.224949 -1.339891\n H 4.909842 1.695862 -3.054370\n H 6.153968 2.185011 -1.889822\n H 4.514451 2.824950 -1.748605"
  },
  {
    "path": "test/qm7/0513.xyz",
    "content": "17\ncharge = 0\n C 1.037194 0.297389 0.098289\n C 2.549435 0.225639 0.101701\n N 3.019756 -0.931896 -0.631101\n C 4.464245 -1.021595 -0.708327\n C 4.884881 -2.245913 -1.450313\n C 5.690496 -2.248575 -2.502731\n H 0.686569 1.153180 0.678987\n H 0.608076 -0.611902 0.523886\n H 0.650537 0.408433 -0.919295\n H 2.912736 0.137893 1.132054\n H 2.966946 1.170109 -0.292066\n H 2.634382 -0.924100 -1.568917\n H 4.842813 -1.078409 0.321055\n H 4.933242 -0.132036 -1.164571\n H 4.472169 -3.181220 -1.078603\n H 6.105430 -1.326725 -2.899691\n H 5.971294 -3.168862 -3.001857"
  },
  {
    "path": "test/qm7/0514.xyz",
    "content": "15\ncharge = 0\n C 1.551085 0.760267 0.094282\n C 3.017101 0.450956 -0.119924\n N 3.335749 -0.889704 0.327059\n C 4.722214 -1.243019 0.089151\n C 4.990923 -2.637980 0.402422\n C 5.207388 -3.794217 0.638987\n H 1.320808 1.781820 -0.214892\n H 1.283519 0.645687 1.146395\n H 0.917485 0.087083 -0.490756\n H 3.630656 1.150823 0.459108\n H 3.282054 0.613555 -1.180602\n H 2.733610 -1.563580 -0.131304\n H 5.354520 -0.607661 0.720887\n H 5.041901 -1.053189 -0.951986\n H 5.400868 -4.817532 0.857982"
  },
  {
    "path": "test/qm7/0515.xyz",
    "content": "18\ncharge = 0\n C 1.044354 -0.155381 -0.230975\n C 2.452347 -0.161417 0.326020\n N 3.433497 -0.292352 -0.732664\n C 4.801947 -0.205730 -0.266010\n C 5.777222 -0.504588 -1.388073\n N 5.546576 0.380619 -2.524618\n H 0.306896 -0.091232 0.571968\n H 0.854628 -1.064181 -0.805980\n H 0.887168 0.701620 -0.892906\n H 2.576105 -1.011742 1.006107\n H 2.613526 0.746510 0.935004\n H 3.285108 0.451105 -1.407025\n H 4.941292 -0.944669 0.530812\n H 5.035346 0.783924 0.163652\n H 5.698697 -1.568893 -1.651523\n H 6.792248 -0.334082 -1.018541\n H 4.793871 0.017852 -3.096628\n H 6.363663 0.421026 -3.118820"
  },
  {
    "path": "test/qm7/0516.xyz",
    "content": "18\ncharge = 0\n C 0.935809 0.022079 -0.133991\n C 2.444882 -0.097976 0.046324\n N 2.863466 -0.183064 1.443058\n C 2.994471 -1.290107 -0.725643\n C 4.508856 -1.340955 -0.794845\n N 4.940591 -2.498050 -1.571482\n H 0.543128 0.878586 0.420920\n H 0.432692 -0.877070 0.236959\n H 0.663608 0.148143 -1.185739\n H 2.911341 0.808572 -0.360898\n H 2.423937 -0.986251 1.881562\n H 2.547266 0.631986 1.955333\n H 2.596841 -1.283464 -1.744997\n H 2.618800 -2.211877 -0.257238\n H 4.914976 -1.305804 0.224312\n H 4.868075 -0.442341 -1.308634\n H 4.675518 -3.352465 -1.094721\n H 5.950165 -2.514333 -1.647172"
  },
  {
    "path": "test/qm7/0517.xyz",
    "content": "12\ncharge = 0\n C 0.975442 -0.047984 -0.025723\n C 2.473052 -0.046007 -0.059014\n N 3.045353 0.026326 -1.277411\n C 3.197099 -0.114168 1.089127\n C 4.603103 -0.111609 1.046011\n N 5.755795 -0.105637 0.945415\n H 0.548509 0.011501 -1.027602\n H 0.605615 0.800530 0.552191\n H 0.605615 -0.958920 0.447727\n H 2.487998 0.075598 -2.107484\n H 4.047578 0.031769 -1.369151\n H 2.701362 -0.171049 2.047274"
  },
  {
    "path": "test/qm7/0518.xyz",
    "content": "18\ncharge = 0\n C 1.008390 0.169514 -0.033674\n C 2.518485 0.076862 0.133982\n N 2.996621 0.595036 1.413477\n C 3.014418 -1.368550 -0.027810\n C 4.505072 -1.414993 -0.332560\n N 2.637902 -2.128263 1.161858\n H 0.661178 1.194385 0.122722\n H 0.515026 -0.480659 0.693601\n H 0.695526 -0.142664 -1.034574\n H 2.999984 0.673014 -0.649445\n H 2.404887 0.234862 2.154635\n H 2.911140 1.603032 1.439756\n H 2.466025 -1.805698 -0.869926\n H 5.061150 -0.913898 0.464147\n H 4.737910 -0.912583 -1.276229\n H 4.855688 -2.447960 -0.406191\n H 3.291011 -1.913834 1.907951\n H 2.716886 -3.121593 0.985489"
  },
  {
    "path": "test/qm7/0519.xyz",
    "content": "16\ncharge = 0\n C 2.346940 0.777175 1.319088\n C 2.678764 0.041641 0.029787\n N 3.101249 0.902699 -1.051641\n C 2.131637 1.772403 -1.660426\n C 4.427788 1.091340 -1.304315\n N 4.995382 1.938967 -2.065565\n H 2.035497 0.070798 2.092509\n H 1.531799 1.490082 1.173146\n H 3.215847 1.327469 1.687114\n H 1.810295 -0.538551 -0.302669\n H 3.482167 -0.677506 0.209589\n H 1.132232 1.369461 -1.492318\n H 2.294408 1.827296 -2.740832\n H 2.162230 2.793921 -1.259648\n H 5.059934 0.376667 -0.771513\n H 4.327821 2.573627 -2.499805"
  },
  {
    "path": "test/qm7/0520.xyz",
    "content": "16\ncharge = 0\n C 1.917147 -0.508767 -0.154567\n C 3.209815 0.237200 0.099931\n N 4.290156 -0.340369 -0.653994\n C 5.572655 0.128289 -0.619887\n C 6.531397 -0.632105 -1.488292\n N 5.995380 1.119928 0.064997\n H 1.102017 -0.066298 0.419659\n H 2.003934 -1.557776 0.140487\n H 1.642092 -0.469384 -1.211828\n H 3.446737 0.213083 1.172034\n H 3.087275 1.294309 -0.171396\n H 4.086123 -1.132417 -1.236647\n H 6.219688 -0.597854 -2.536135\n H 6.580530 -1.682646 -1.187856\n H 7.519805 -0.189202 -1.396463\n H 5.248539 1.547629 0.608957"
  },
  {
    "path": "test/qm7/0521.xyz",
    "content": "14\ncharge = 0\n C 1.040908 0.090872 -0.352373\n C 2.536735 0.034509 -0.132485\n N 2.844483 -0.461579 1.195981\n C 4.266293 -0.582908 1.425349\n C 4.548001 -1.138800 2.744074\n N 4.773011 -1.600253 3.771946\n H 0.811531 0.493784 -1.340578\n H 0.564511 0.721480 0.400402\n H 0.595684 -0.906359 -0.290638\n H 2.962464 1.040552 -0.218996\n H 3.009428 -0.572980 -0.924455\n H 2.392779 -1.355635 1.349036\n H 4.722009 0.412050 1.374026\n H 4.792843 -1.206952 0.681702"
  },
  {
    "path": "test/qm7/0522.xyz",
    "content": "16\ncharge = 0\n C 1.709882 0.353349 -0.040828\n C 3.163625 0.007471 -0.311656\n N 3.496545 -1.293556 0.209180\n C 4.457720 -1.369461 1.030340\n N 4.905514 -2.545936 1.544654\n C 4.184124 -3.771073 1.314695\n H 1.446563 1.313132 -0.492746\n H 1.519101 0.415166 1.033352\n H 1.054006 -0.415900 -0.453581\n H 3.816856 0.796587 0.099680\n H 3.327570 -0.000158 -1.396248\n H 5.029735 -0.494240 1.371308\n H 5.477545 -2.485570 2.367142\n H 3.180493 -3.753212 1.754844\n H 4.748404 -4.602739 1.737039\n H 4.066617 -3.929962 0.242025"
  },
  {
    "path": "test/qm7/0523.xyz",
    "content": "16\ncharge = 0\n C 1.052384 0.644380 -0.008873\n C 0.630069 -0.520041 -0.891562\n N 1.664108 -0.996173 -1.785898\n C 2.786904 -1.700965 -1.232166\n N 1.805334 -0.263216 -2.890711\n C 2.864883 -0.327619 -3.600604\n H 0.220188 0.968443 0.621011\n H 1.366469 1.491526 -0.622345\n H 1.880957 0.370974 0.649678\n H -0.210667 -0.226620 -1.522354\n H 0.302455 -1.364469 -0.277219\n H 2.477434 -2.188433 -0.308336\n H 3.637088 -1.036134 -1.015491\n H 3.135273 -2.473559 -1.925070\n H 2.879360 0.264773 -4.507386\n H 3.734371 -0.940956 -3.368163"
  },
  {
    "path": "test/qm7/0524.xyz",
    "content": "14\ncharge = 0\n C 0.969424 0.002305 -0.545928\n C 2.350103 -0.040743 -0.001605\n N 3.242054 0.753984 -0.417383\n N 4.490633 0.548718 0.230119\n C 5.586781 0.850737 -0.693438\n C 5.209046 1.820255 0.342457\n H 0.249292 0.193859 0.255421\n H 0.702488 -0.963561 -0.985584\n H 0.879380 0.779737 -1.303908\n H 2.592122 -0.775434 0.772399\n H 5.298094 1.078198 -1.713222\n H 6.459461 0.219805 -0.573468\n H 4.665659 2.701481 0.021198\n H 5.795463 1.924259 1.247632"
  },
  {
    "path": "test/qm7/0525.xyz",
    "content": "14\ncharge = 0\n C 1.020564 0.169826 -0.109620\n C 2.468254 -0.177073 0.074044\n N 3.458805 0.345560 -0.522250\n N 2.668566 -1.243211 0.952768\n C 3.886080 -1.329901 1.709723\n C 2.595841 -1.034894 2.385235\n H 0.901423 1.023613 -0.775876\n H 0.555065 0.403449 0.851318\n H 0.484980 -0.687111 -0.524767\n H 3.143761 1.052294 -1.181590\n H 4.591191 -0.515106 1.586040\n H 4.318014 -2.321407 1.786726\n H 2.449659 -0.017639 2.738598\n H 2.080097 -1.802390 2.952352"
  },
  {
    "path": "test/qm7/0526.xyz",
    "content": "14\ncharge = 0\n C 0.812480 0.061713 0.200844\n C 2.285511 0.032884 0.041585\n N 3.059190 0.072129 1.047938\n N 4.403588 0.034883 0.684363\n C 5.177275 0.074698 1.690688\n C 6.650306 0.045892 1.531427\n H 0.363319 -0.832584 -0.242810\n H 0.388210 0.919919 -0.330025\n H 0.539774 0.118017 1.254019\n H 2.710439 -0.023550 -0.965450\n H 4.752349 0.131292 2.697715\n H 6.923002 -0.011156 0.478290\n H 7.074692 -0.811847 2.062954\n H 7.099364 0.940590 1.974381"
  },
  {
    "path": "test/qm7/0527.xyz",
    "content": "16\ncharge = 0\n C 0.951428 1.617573 0.943077\n C 2.433015 1.703465 1.068994\n N 3.169801 0.806271 0.532513\n N 4.495363 0.852740 0.625576\n C 5.231127 -0.200927 -0.010574\n C 5.175465 1.897598 1.324257\n H 0.469314 1.557456 1.924785\n H 0.676752 0.733637 0.366749\n H 0.540481 2.501335 0.443182\n H 2.847342 2.546329 1.625991\n H 4.511630 -0.873222 -0.473605\n H 5.831669 -0.773233 0.708004\n H 5.903616 0.181010 -0.789302\n H 4.960916 2.884766 0.890602\n H 6.249100 1.723167 1.264769\n H 4.888962 1.932224 2.385062"
  },
  {
    "path": "test/qm7/0528.xyz",
    "content": "14\ncharge = 0\n C 0.938780 -0.527009 -0.725889\n C 2.166997 -0.024919 -0.024932\n N 3.368047 -0.367284 -0.280420\n N 1.976713 0.887797 0.984358\n C 0.793001 1.411800 1.446736\n C 0.678872 2.298366 2.435299\n H 1.224947 -1.238756 -1.498146\n H 0.388303 0.291715 -1.196379\n H 0.260807 -1.026271 -0.028909\n H 3.395053 -1.040842 -1.037906\n H 2.836504 1.189702 1.419083\n H -0.091716 1.047460 0.938687\n H 1.541282 2.685174 2.966275\n H -0.296880 2.654746 2.731062"
  },
  {
    "path": "test/qm7/0529.xyz",
    "content": "12\ncharge = 0\n C 1.016995 -0.099811 -0.106196\n C 2.515922 -0.091649 -0.032241\n N 3.176539 -0.077618 1.069358\n N 2.482761 -0.109621 2.220644\n C 3.258269 -0.111310 -1.246373\n C 3.819866 -0.123686 -2.310518\n H 0.611218 -0.956198 0.442812\n H 0.678820 -0.155990 -1.138421\n H 0.591846 0.809507 0.336549\n H 3.045558 0.196935 2.996607\n H 1.545258 0.276053 2.218881\n H 4.338548 -0.136710 -3.239502"
  },
  {
    "path": "test/qm7/0530.xyz",
    "content": "16\ncharge = 0\n C 1.445871 1.705611 0.491232\n C 1.364144 0.233874 0.146571\n N 2.609204 -0.210118 -0.413099\n N 2.748015 -1.477925 -0.784660\n C 3.848000 -1.882260 -1.281628\n C 4.026465 -3.296519 -1.704719\n H 0.501957 2.048409 0.917064\n H 1.651469 2.308556 -0.397506\n H 2.233742 1.896228 1.225123\n H 0.547788 0.062905 -0.566556\n H 1.126746 -0.347075 1.046774\n H 3.375750 0.440068 -0.522383\n H 4.693142 -1.191996 -1.409380\n H 3.110054 -3.857139 -1.518592\n H 4.846862 -3.776666 -1.160388\n H 4.269780 -3.367855 -2.770362"
  },
  {
    "path": "test/qm7/0531.xyz",
    "content": "17\ncharge = 0\n C 1.176879 0.079601 -0.015722\n N 2.619482 0.033224 -0.025650\n C 3.262159 -0.722866 -1.081662\n C 3.379709 0.756609 -1.037505\n C 2.681353 1.579501 -2.089999\n C 4.648436 1.376816 -0.515141\n H 0.806647 -0.753014 0.587516\n H 0.708271 0.007356 -1.007210\n H 0.842561 1.006969 0.455957\n H 2.624115 -1.143741 -1.857434\n H 4.093168 -1.355936 -0.783356\n H 1.803904 1.082539 -2.503224\n H 3.365940 1.779459 -2.918247\n H 2.368329 2.546105 -1.682919\n H 5.085767 0.749979 0.262687\n H 4.446570 2.361745 -0.083145\n H 5.380809 1.505144 -1.317547"
  },
  {
    "path": "test/qm7/0532.xyz",
    "content": "15\ncharge = 0\n C 1.096750 -0.094168 0.011537\n N 2.529730 -0.021181 -0.158809\n C 3.053494 -0.599529 -1.379831\n C 3.004982 0.868741 -1.203159\n C 4.199714 1.694268 -0.915796\n C 5.404957 1.478802 -1.421274\n H 0.833518 -1.054488 0.461183\n H 0.543295 0.007609 -0.936214\n H 0.769203 0.698883 0.687863\n H 2.342538 -1.041699 -2.074449\n H 3.996155 -1.127527 -1.284611\n H 2.222899 1.381524 -1.766823\n H 4.038918 2.537625 -0.246982\n H 5.595744 0.648871 -2.093960\n H 6.243394 2.122259 -1.181384"
  },
  {
    "path": "test/qm7/0533.xyz",
    "content": "13\ncharge = 0\n C 1.192179 0.094265 -0.049065\n N 2.635316 0.033441 0.006501\n C 3.282940 -0.745470 -1.016571\n C 3.332035 0.743662 -1.056304\n C 4.516481 1.482101 -0.725085\n C 5.510937 2.106782 -0.475312\n H 0.778569 -0.764759 0.483747\n H 0.797709 0.086855 -1.077858\n H 0.848616 1.003639 0.447864\n H 2.660839 -1.228699 -1.767342\n H 4.164762 -1.295964 -0.709369\n H 2.705992 1.208260 -1.816885\n H 6.391616 2.657397 -0.243821"
  },
  {
    "path": "test/qm7/0534.xyz",
    "content": "16\ncharge = 0\n C 1.175645 0.228719 -0.080343\n N 2.616835 0.178075 -0.013344\n C 3.272789 -0.734079 -0.927950\n C 3.336113 0.730366 -1.136659\n C 4.573648 1.531344 -0.860514\n N 4.242553 2.932261 -0.638586\n H 0.753095 -0.555195 0.552806\n H 0.785364 0.093701 -1.102546\n H 0.832888 1.195342 0.294803\n H 2.650216 -1.309628 -1.609954\n H 4.130852 -1.268068 -0.530770\n H 2.722481 1.107268 -1.957780\n H 5.289870 1.368934 -1.682876\n H 5.031320 1.137379 0.050468\n H 3.947659 3.367135 -1.504803\n H 5.055062 3.443446 -0.318241"
  },
  {
    "path": "test/qm7/0535.xyz",
    "content": "12\ncharge = 0\n C 1.093736 0.153626 -0.087595\n N 2.539207 0.095573 -0.051132\n C 3.185191 -0.688048 -1.068738\n C 3.218819 0.800289 -1.121880\n C 4.405579 1.539517 -0.784548\n N 5.359810 2.133695 -0.541954\n H 0.693689 -0.698312 0.465084\n H 0.686620 0.128890 -1.110277\n H 0.757441 1.069249 0.401459\n H 2.565594 -1.174382 -1.819077\n H 4.072735 -1.229886 -0.763376\n H 2.606579 1.271389 -1.887766"
  },
  {
    "path": "test/qm7/0536.xyz",
    "content": "13\ncharge = 0\n C 0.920693 0.070754 -0.035103\n N 2.359701 0.053302 -0.030129\n C 3.167090 1.152764 -0.027173\n C 4.473164 0.731609 -0.022690\n C 4.452564 -0.682704 -0.022965\n C 3.135300 -1.068556 -0.027603\n H 0.577583 1.104394 -0.036171\n H 0.519639 -0.425587 0.851897\n H 0.525787 -0.425380 -0.924972\n H 2.745265 2.145623 -0.028498\n H 5.342283 1.370524 -0.019578\n H 5.303637 -1.345750 -0.020102\n H 2.687684 -2.050204 -0.029303"
  },
  {
    "path": "test/qm7/0537.xyz",
    "content": "17\ncharge = 0\n C 1.107484 0.087422 -0.091477\n N 2.515284 0.050675 0.195739\n C 2.989487 1.164620 0.991214\n C 4.404551 0.750891 1.389343\n C 4.373163 -0.792481 1.345581\n C 2.943062 -1.125206 0.925715\n H 0.862301 0.992480 -0.652405\n H 0.486808 0.073793 0.824318\n H 0.826514 -0.773427 -0.702934\n H 2.362009 1.303183 1.893711\n H 2.951563 2.095649 0.419380\n H 4.674560 1.137924 2.373105\n H 5.132084 1.139489 0.675060\n H 4.625648 -1.245223 2.305664\n H 5.085479 -1.169266 0.609952\n H 2.309250 -1.289722 1.819378\n H 2.868351 -2.019691 0.301566"
  },
  {
    "path": "test/qm7/0538.xyz",
    "content": "15\ncharge = 0\n C 1.149617 0.086637 0.359071\n N 2.406884 0.085001 -0.332091\n C 2.684694 -1.100048 -1.127674\n C 3.607969 -0.586395 -2.185819\n C 3.605421 0.739220 -2.193592\n C 2.680151 1.261695 -1.141527\n H 1.076085 -0.791253 1.005861\n H 0.278003 0.080965 -0.322018\n H 1.072694 0.971765 0.995519\n H 1.772842 -1.526563 -1.591834\n H 3.125192 -1.895106 -0.513001\n H 4.162405 -1.229982 -2.856673\n H 4.157393 1.377021 -2.871962\n H 1.766676 1.679226 -1.610638\n H 3.117574 2.065597 -0.536232"
  },
  {
    "path": "test/qm7/0539.xyz",
    "content": "12\ncharge = 0\n C 1.071842 -0.051515 -0.075287\n N 2.509245 -0.005513 -0.070462\n C 3.300808 1.085856 -0.069683\n C 4.600366 0.634906 -0.064491\n C 4.477278 -0.762453 -0.062463\n N 3.207277 -1.140126 -0.066112\n H 0.685761 0.966719 -0.078233\n H 0.709349 -0.572828 0.811943\n H 0.715382 -0.575675 -0.963286\n H 2.888036 2.082418 -0.072825\n H 5.498857 1.229429 -0.062481\n H 5.256589 -1.509906 -0.058510"
  },
  {
    "path": "test/qm7/0540.xyz",
    "content": "14\ncharge = 0\n C 1.122865 0.088730 -0.231389\n N 2.526231 0.023489 0.012690\n C 3.332565 -1.185013 0.062072\n C 4.739755 -0.631390 0.354440\n C 4.463541 0.849366 0.417863\n N 3.235196 1.141780 0.222970\n H 0.749451 -0.926244 -0.375128\n H 0.887336 0.665951 -1.133206\n H 0.578052 0.532884 0.609924\n H 3.290289 -1.730613 -0.888116\n H 2.982402 -1.865122 0.847606\n H 5.458756 -0.878841 -0.431012\n H 5.151898 -1.009712 1.293698\n H 5.191962 1.625346 0.605800"
  },
  {
    "path": "test/qm7/0541.xyz",
    "content": "12\ncharge = 0\n C 1.031531 0.060498 0.068404\n N 2.473454 0.069479 0.072398\n C 3.286642 1.171178 0.075486\n C 4.564717 0.687588 0.078707\n N 4.555883 -0.677500 0.077621\n C 3.290854 -1.011969 0.073854\n H 0.669994 1.087361 0.068029\n H 0.642955 -0.442742 0.955918\n H 0.647885 -0.441652 -0.821867\n H 2.886745 2.172107 0.075123\n H 5.486130 1.249332 0.081707\n H 2.903709 -2.021079 0.072010"
  },
  {
    "path": "test/qm7/0542.xyz",
    "content": "16\ncharge = 0\n C 1.054869 -0.060816 0.014064\n N 2.488008 -0.083901 0.050495\n C 3.193409 0.964717 0.791876\n C 4.247673 -0.074876 1.204286\n N 5.432611 -0.019576 0.381566\n C 3.158336 -1.114993 0.843681\n H 0.708715 0.812747 -0.544516\n H 0.602003 -0.025116 1.022310\n H 0.679459 -0.952040 -0.495416\n H 2.622074 1.337785 1.656879\n H 3.541376 1.812881 0.195072\n H 4.545320 -0.055895 2.253009\n H 5.172596 -0.058725 -0.597826\n H 6.033658 -0.814241 0.564329\n H 2.575254 -1.422532 1.727975\n H 3.469228 -2.006937 0.289327"
  },
  {
    "path": "test/qm7/0543.xyz",
    "content": "14\ncharge = 0\n C 1.149575 0.083962 -0.251407\n N 2.558445 0.045359 0.008566\n C 3.362928 -1.159718 0.093912\n C 4.764121 -0.566118 0.385956\n N 4.608502 0.891291 0.433204\n C 3.373275 1.114634 0.215726\n H 0.783707 -0.935782 -0.372949\n H 0.911331 0.629499 -1.171907\n H 0.586974 0.537943 0.572637\n H 3.329783 -1.726088 -0.844221\n H 3.006623 -1.818757 0.894302\n H 5.489721 -0.832910 -0.387484\n H 5.168343 -0.923019 1.337348\n H 2.945952 2.114202 0.188807"
  },
  {
    "path": "test/qm7/0544.xyz",
    "content": "17\ncharge = 0\n C 1.168715 0.423606 -0.185283\n N 2.392227 -0.302804 0.080006\n C 2.973214 -0.007597 1.350622\n C 4.455168 0.012073 1.503704\n C 3.674804 1.291687 1.654464\n C 3.549154 1.945205 3.000334\n H 0.798452 0.169330 -1.180507\n H 1.273398 1.518306 -0.119720\n H 0.403782 0.122587 0.535996\n H 3.066093 -0.151217 -0.658451\n H 2.412143 -0.436578 2.178626\n H 5.053972 -0.119433 0.608850\n H 4.887791 -0.432084 2.392739\n H 3.750677 1.974064 0.811744\n H 3.425335 1.192987 3.784568\n H 2.683337 2.611948 3.042333\n H 4.437838 2.533020 3.248577"
  },
  {
    "path": "test/qm7/0545.xyz",
    "content": "16\ncharge = 0\n C 1.164209 -0.457822 0.153994\n N 2.573914 -0.160363 0.014965\n C 3.039702 0.856540 0.901486\n C 4.098968 1.807621 0.449042\n C 2.719553 2.324459 0.718488\n N 2.511136 3.242486 1.799213\n H 0.874613 -1.216547 -0.575754\n H 0.505949 0.416464 0.029071\n H 0.976750 -0.872224 1.148708\n H 2.801814 0.071109 -0.942239\n H 3.109542 0.527192 1.936894\n H 4.434079 1.749859 -0.580663\n H 4.884930 2.066396 1.149960\n H 2.135134 2.559435 -0.168544\n H 3.295982 3.245942 2.436195\n H 1.682114 3.007243 2.330693"
  },
  {
    "path": "test/qm7/0546.xyz",
    "content": "17\ncharge = 0\n C 2.790235 -1.103534 -0.132615\n N 2.269051 0.223166 0.116562\n C 2.832890 1.237961 -0.724483\n C 2.414580 2.690873 -0.462923\n C 3.827420 3.128225 -0.893456\n C 4.315315 1.695371 -0.610538\n H 2.340262 -1.814332 0.563417\n H 3.885635 -1.184720 -0.045127\n H 2.516535 -1.416507 -1.144362\n H 2.402216 0.474681 1.088863\n H 2.620426 0.970750 -1.766499\n H 2.263609 2.853617 0.608791\n H 1.550489 3.083534 -1.000523\n H 4.297195 3.944639 -0.344175\n H 3.865910 3.360396 -1.959831\n H 4.665878 1.592874 0.421337\n H 5.056834 1.257816 -1.281227"
  },
  {
    "path": "test/qm7/0547.xyz",
    "content": "17\ncharge = 0\n C 1.227933 0.534601 -0.039311\n N 1.876735 -0.191685 -1.110753\n C 2.871672 -1.140039 -0.693698\n C 4.081863 -0.619300 0.044508\n C 3.059776 -2.300351 -1.621230\n C 2.336297 -2.488923 -0.318247\n H 0.457631 1.185213 -0.458959\n H 1.897706 1.156265 0.574231\n H 0.732912 -0.175877 0.627762\n H 2.274365 0.451086 -1.784979\n H 3.801248 -0.123401 0.977721\n H 4.630599 0.102271 -0.569681\n H 4.767271 -1.431314 0.296742\n H 4.054981 -2.717237 -1.719946\n H 2.462120 -2.307214 -2.523654\n H 2.835707 -3.035795 0.472419\n H 1.262885 -2.621108 -0.363596"
  },
  {
    "path": "test/qm7/0548.xyz",
    "content": "16\ncharge = 0\n C 1.190262 0.452847 -0.202805\n N 2.431280 0.001971 0.390175\n C 2.961671 -1.186183 -0.201774\n C 4.225091 -1.786671 0.425199\n N 3.697378 -3.124557 0.119176\n C 2.332278 -2.588824 0.024020\n H 0.841506 1.351051 0.310433\n H 0.378710 -0.292017 -0.179333\n H 1.364460 0.718152 -1.249245\n H 2.317356 -0.129406 1.387888\n H 3.106037 -1.010020 -1.271425\n H 4.267574 -1.553106 1.499986\n H 5.191183 -1.548561 -0.026427\n H 3.847484 -3.831459 0.826502\n H 1.770444 -2.608596 0.970855\n H 1.718074 -3.030112 -0.765615"
  },
  {
    "path": "test/qm7/0549.xyz",
    "content": "17\ncharge = 0\n C 1.158046 -0.133906 -0.329847\n N 2.551519 -0.499544 -0.435941\n C 3.412603 0.267215 0.438016\n C 4.854590 -0.086476 0.227525\n C 5.631918 0.597217 -0.858880\n C 5.923452 0.897403 0.580619\n H 0.567683 -0.705767 -1.048516\n H 0.960647 0.939125 -0.496527\n H 0.789288 -0.381878 0.669811\n H 2.870650 -0.393415 -1.391168\n H 3.122545 0.050567 1.473670\n H 3.289940 1.359902 0.305298\n H 5.084503 -1.134021 0.392878\n H 5.124195 1.362858 -1.435266\n H 6.355502 0.019695 -1.420397\n H 5.612617 1.861601 0.965822\n H 6.845611 0.522333 1.006121"
  },
  {
    "path": "test/qm7/0550.xyz",
    "content": "17\ncharge = 0\n C 1.052072 -0.237312 -0.112424\n N 2.482898 -0.076887 0.006554\n C 3.157829 -1.345630 0.107063\n C 2.977341 0.838691 -0.979722\n C 4.364405 0.814782 -1.518346\n C 3.210331 0.483178 -2.427610\n H 0.671415 -0.805929 0.739522\n H 0.750068 -0.758572 -1.037911\n H 0.569417 0.742965 -0.108162\n H 2.715228 -1.912477 0.929169\n H 4.213452 -1.201975 0.339479\n H 3.080596 -1.971556 -0.800411\n H 2.567986 1.832526 -0.820548\n H 5.021878 -0.000221 -1.245956\n H 4.871156 1.763719 -1.642936\n H 3.107738 -0.555075 -2.719453\n H 2.919689 1.193861 -3.191320"
  },
  {
    "path": "test/qm7/0551.xyz",
    "content": "16\ncharge = 0\n C 2.362149 0.002090 -1.262306\n N 3.617205 0.562282 -0.804430\n C 3.668703 0.790008 0.626799\n C 5.082699 0.801217 1.164781\n C 6.051394 -0.228193 0.758802\n N 6.212839 1.158362 0.315621\n H 2.375199 -0.084902 -2.350575\n H 1.475739 0.590336 -0.975738\n H 2.240233 -1.003562 -0.852162\n H 3.781480 1.435227 -1.289259\n H 3.120144 -0.020116 1.119641\n H 3.161859 1.723438 0.920347\n H 5.160599 1.200524 2.172871\n H 5.715849 -0.949479 0.020273\n H 6.799609 -0.581057 1.460146\n H 5.893910 1.203814 -0.648223"
  },
  {
    "path": "test/qm7/0552.xyz",
    "content": "17\ncharge = 0\n C 0.898025 -0.243857 -0.167080\n N 2.273316 0.145474 -0.364453\n C 2.545313 0.413320 -1.757727\n C 2.637829 1.261605 0.486267\n C 4.113782 1.487142 0.534474\n C 4.706980 2.655144 0.335282\n H 0.671713 -1.122165 -0.776049\n H 0.180637 0.551654 -0.442327\n H 0.729023 -0.504506 0.880345\n H 2.343040 -0.481050 -2.351380\n H 3.594055 0.683423 -1.891094\n H 1.927727 1.238238 -2.159725\n H 2.290180 1.023745 1.499023\n H 2.127650 2.197506 0.186807\n H 4.709362 0.607087 0.768141\n H 4.134923 3.544895 0.089539\n H 5.782016 2.767866 0.415459"
  },
  {
    "path": "test/qm7/0553.xyz",
    "content": "15\ncharge = 0\n C 0.895594 0.148027 0.060799\n N 2.328553 0.003269 -0.032166\n C 2.699561 -1.322789 -0.470334\n C 2.887902 1.035971 -0.883222\n C 4.344274 1.060391 -0.880215\n C 5.543477 1.096661 -0.896901\n H 0.496343 -0.602115 0.746256\n H 0.384933 0.024943 -0.912572\n H 0.643122 1.135407 0.454715\n H 2.312482 -2.060768 0.235118\n H 3.786213 -1.413633 -0.500349\n H 2.303657 -1.565873 -1.473875\n H 2.523954 2.005568 -0.527281\n H 2.541812 0.937559 -1.931542\n H 6.607233 1.128693 -0.905240"
  },
  {
    "path": "test/qm7/0554.xyz",
    "content": "19\ncharge = 0\n C 2.646823 -0.740233 1.113511\n N 2.367376 0.147036 0.005593\n C 2.898446 1.511675 0.075223\n C 2.406955 2.224147 -1.179543\n C 2.423276 2.282628 1.311268\n C 4.423152 1.457956 0.056569\n H 2.141012 -1.691554 0.935561\n H 2.328776 -0.373156 2.101675\n H 3.716445 -0.954788 1.167050\n H 1.366851 0.198149 -0.142277\n H 1.313251 2.271427 -1.196514\n H 2.737886 1.690402 -2.072660\n H 2.783860 3.248501 -1.220944\n H 1.330607 2.332679 1.339134\n H 2.805366 3.306785 1.302105\n H 2.765835 1.813469 2.236309\n H 4.770970 0.877897 -0.800974\n H 4.825069 1.003307 0.964966\n H 4.837133 2.466462 -0.014052"
  },
  {
    "path": "test/qm7/0555.xyz",
    "content": "17\ncharge = 0\n C 0.951287 -0.223952 -0.101344\n N 2.363186 0.040418 0.077190\n C 2.901522 1.083856 -0.786472\n C 2.345339 2.448448 -0.396663\n C 4.393318 1.077199 -0.660977\n C 5.235897 0.880374 -1.664519\n H 0.680236 -1.120897 0.458509\n H 0.655881 -0.373486 -1.153795\n H 0.352328 0.597179 0.298167\n H 2.887161 -0.809617 -0.087966\n H 2.645104 0.899601 -1.846563\n H 2.579928 2.665850 0.648297\n H 1.261203 2.488568 -0.519242\n H 2.781956 3.227184 -1.024514\n H 4.773067 1.245735 0.345392\n H 4.880134 0.703785 -2.675316\n H 6.309753 0.894336 -1.516995"
  },
  {
    "path": "test/qm7/0556.xyz",
    "content": "15\ncharge = 0\n C 2.623350 -1.197343 0.697781\n N 2.300404 0.006713 -0.039866\n C 2.874692 0.064756 -1.374793\n C 2.370166 1.303444 -2.103198\n C 4.344850 0.016718 -1.382735\n C 5.545931 -0.007191 -1.348018\n H 2.171162 -1.142352 1.689624\n H 3.701906 -1.378069 0.814167\n H 2.190982 -2.061792 0.186107\n H 2.602913 0.822131 0.480681\n H 2.514856 -0.822719 -1.910878\n H 2.701881 2.209207 -1.589627\n H 1.279695 1.292929 -2.124418\n H 2.753205 1.337014 -3.123924\n H 6.609858 -0.030747 -1.325173"
  },
  {
    "path": "test/qm7/0557.xyz",
    "content": "17\ncharge = 0\n C 1.219838 -0.190911 0.280182\n N 2.649114 0.022833 0.273561\n C 3.278285 -0.367532 -0.973408\n C 4.748926 -0.121434 -0.934161\n C 5.673410 -1.051790 -1.140369\n C 7.145436 -0.822172 -1.114355\n H 0.811168 0.066408 1.259347\n H 0.917854 -1.224866 0.040860\n H 0.748881 0.466371 -0.456613\n H 3.082565 -0.483437 1.035754\n H 2.826294 0.241403 -1.768067\n H 3.086595 -1.421720 -1.243378\n H 5.051590 0.899343 -0.705944\n H 5.345269 -2.068805 -1.354656\n H 7.383277 0.218350 -0.885503\n H 7.600529 -1.071867 -2.078320\n H 7.631170 -1.457295 -0.366621"
  },
  {
    "path": "test/qm7/0558.xyz",
    "content": "19\ncharge = 0\n C 1.049928 -1.252228 1.987395\n N 2.488710 -1.364948 1.912979\n C 3.138879 -0.128273 1.536003\n C 4.655157 -0.264001 1.474811\n C 5.277938 1.004369 0.910700\n C 5.242058 -0.610575 2.835261\n H 0.611365 -2.227539 2.208302\n H 0.581297 -0.863592 1.066936\n H 0.777773 -0.576352 2.803146\n H 2.740881 -2.089533 1.251414\n H 2.878914 0.630688 2.285914\n H 2.771110 0.258627 0.567103\n H 4.881958 -1.088031 0.782554\n H 5.066218 1.860743 1.559033\n H 4.890095 1.236136 -0.084874\n H 6.363895 0.909940 0.835145\n H 5.089038 0.215580 3.537568\n H 6.317785 -0.792625 2.766839\n H 4.763220 -1.496875 3.253582"
  },
  {
    "path": "test/qm7/0559.xyz",
    "content": "17\ncharge = 0\n C 1.397714 0.132309 -0.098671\n N 2.827076 0.338771 -0.033239\n C 3.510975 -0.674756 0.748405\n C 4.997249 -0.456972 0.754608\n C 5.679542 -0.505222 -0.574832\n C 5.649703 -0.236967 1.891866\n H 0.929579 0.955680 -0.641646\n H 0.910152 0.047235 0.887200\n H 1.186628 -0.788743 -0.649550\n H 3.027753 1.249230 0.362872\n H 3.292829 -1.645243 0.282126\n H 3.143360 -0.734473 1.786922\n H 5.562730 -1.495032 -1.029642\n H 6.745259 -0.290115 -0.487713\n H 5.224008 0.208755 -1.265059\n H 5.130284 -0.208867 2.844042\n H 6.723748 -0.085700 1.910300"
  },
  {
    "path": "test/qm7/0560.xyz",
    "content": "15\ncharge = 0\n C 0.952684 -0.066410 0.000855\n N 2.394078 0.012363 0.067374\n C 2.927796 1.073776 -0.767397\n C 4.381646 1.047095 -0.824949\n C 5.581472 1.009446 -0.888336\n C 7.030327 0.971850 -0.953292\n H 0.603434 -0.911550 0.596447\n H 0.553682 -0.174476 -1.022281\n H 0.516192 0.840706 0.429155\n H 2.811489 -0.867289 -0.208115\n H 2.598279 2.033830 -0.351081\n H 2.532731 1.039217 -1.799964\n H 7.374395 0.544541 -1.898517\n H 7.440586 0.366395 -0.141156\n H 7.451458 1.976556 -0.865364"
  },
  {
    "path": "test/qm7/0561.xyz",
    "content": "17\ncharge = 0\n C 0.894238 -0.060016 -0.060754\n N 2.338656 -0.049080 0.000109\n C 2.874349 1.171053 0.563040\n C 4.396460 1.151465 0.574409\n C 4.980277 2.345852 1.251002\n C 5.788931 3.229531 0.683186\n H 0.550394 -0.976733 -0.543973\n H 0.459941 0.798885 -0.599849\n H 0.486384 -0.049873 0.954095\n H 2.721553 -0.188756 -0.927141\n H 2.505063 1.257139 1.592276\n H 2.525528 2.076383 0.034078\n H 4.774922 1.089962 -0.452200\n H 4.714836 0.237122 1.088719\n H 4.700543 2.485294 2.294599\n H 6.094870 3.131952 -0.354249\n H 6.179065 4.078518 1.232564"
  },
  {
    "path": "test/qm7/0562.xyz",
    "content": "15\ncharge = 0\n C 1.158996 0.125498 -0.051359\n N 2.592833 -0.046231 -0.137298\n C 2.980740 -1.389635 -0.501931\n C 4.498725 -1.492866 -0.614904\n C 4.944085 -2.819606 -1.001957\n C 5.291669 -3.922627 -1.324267\n H 0.928026 1.138961 0.282054\n H 0.661823 -0.584760 0.629918\n H 0.716229 -0.004549 -1.042691\n H 3.019666 0.202018 0.747275\n H 2.534295 -1.624377 -1.473386\n H 2.615538 -2.156033 0.203082\n H 4.956716 -1.228770 0.345971\n H 4.850753 -0.753619 -1.340917\n H 5.605516 -4.898076 -1.611191"
  },
  {
    "path": "test/qm7/0563.xyz",
    "content": "18\ncharge = 0\n C 1.090882 -0.009161 -0.037026\n N 2.533222 -0.095301 -0.051710\n C 3.041443 -1.270956 0.621563\n C 4.557033 -1.286600 0.640388\n C 5.129009 -2.529679 1.294092\n N 6.582232 -2.464447 1.331872\n H 0.769481 0.922978 -0.506080\n H 0.647431 -0.058892 0.972247\n H 0.669378 -0.833181 -0.620110\n H 2.931586 0.733109 0.373377\n H 2.669561 -2.151830 0.083546\n H 2.659905 -1.361059 1.656592\n H 4.935773 -0.408192 1.175369\n H 4.921006 -1.207112 -0.390389\n H 4.739502 -3.419456 0.772359\n H 4.769915 -2.593179 2.326951\n H 6.955827 -2.445522 0.390175\n H 6.966323 -3.285222 1.782705"
  },
  {
    "path": "test/qm7/0564.xyz",
    "content": "14\ncharge = 0\n C 1.239986 0.380617 -0.084203\n N 2.603912 -0.069450 0.030314\n C 3.248353 0.099444 1.236601\n C 2.729048 0.646945 2.336344\n C 3.219742 -0.652652 -1.064146\n N 4.386774 -1.121034 -1.205931\n H 0.595309 -0.139671 0.631213\n H 0.876729 0.178933 -1.090660\n H 1.166185 1.456068 0.105685\n H 4.270587 -0.258707 1.249538\n H 1.716656 1.024190 2.391384\n H 3.338830 0.724345 3.225267\n H 2.547611 -0.692852 -1.922815\n H 4.959066 -1.052696 -0.367902"
  },
  {
    "path": "test/qm7/0565.xyz",
    "content": "18\ncharge = 0\n C 0.932121 0.282951 -0.990789\n N 1.954532 0.186970 0.025220\n C 2.952490 1.214312 -0.156324\n C 1.410945 0.219354 1.367525\n C 0.580620 -1.003625 1.718397\n N 0.217425 -0.954631 3.125988\n H 1.395059 0.245884 -1.979372\n H 0.348939 1.220507 -0.922153\n H 0.236542 -0.554529 -0.921567\n H 3.392373 1.132466 -1.153165\n H 3.752326 1.091748 0.577607\n H 2.544518 2.236566 -0.048631\n H 0.805615 1.126727 1.550679\n H 2.256829 0.265221 2.063131\n H 1.145897 -1.900459 1.422936\n H -0.347805 -1.005430 1.140740\n H 1.034955 -1.090621 3.708454\n H -0.432982 -1.694612 3.354836"
  },
  {
    "path": "test/qm7/0566.xyz",
    "content": "16\ncharge = 0\n C 1.121425 0.066318 -0.270763\n N 2.531912 -0.081914 -0.023728\n C 3.288881 1.034556 0.493380\n C 3.118496 -1.294249 -0.291495\n C 4.590410 -1.397521 -0.017004\n N 2.519425 -2.328445 -0.749602\n H 0.809969 1.076163 -0.010296\n H 0.527849 -0.634932 0.328733\n H 0.873673 -0.101446 -1.326215\n H 2.621086 1.883973 0.627526\n H 4.086532 1.349402 -0.187363\n H 3.741777 0.817212 1.466220\n H 4.818740 -1.208840 1.035259\n H 5.162703 -0.679162 -0.609818\n H 4.908991 -2.404210 -0.274521\n H 1.528521 -2.162384 -0.903284"
  },
  {
    "path": "test/qm7/0567.xyz",
    "content": "14\ncharge = 0\n C 0.840859 0.128673 -0.304788\n N 2.256756 0.011716 -0.040053\n C 2.523946 -0.234193 1.360649\n C 2.849603 -0.991844 -0.892643\n C 4.308386 -0.999229 -0.808209\n N 5.455186 -1.024691 -0.743009\n H 0.424386 0.930980 0.306380\n H 0.281768 -0.797300 -0.078749\n H 0.675229 0.381637 -1.354390\n H 2.111196 0.582635 1.954706\n H 3.600472 -0.271131 1.535929\n H 2.079825 -1.180211 1.718847\n H 2.578870 -0.784147 -1.932057\n H 2.497516 -2.016882 -0.666503"
  },
  {
    "path": "test/qm7/0568.xyz",
    "content": "12\ncharge = 0\n C 1.087937 0.205040 -0.054102\n N 2.527664 0.175460 -0.030384\n C 3.230434 -0.582146 0.834140\n C 4.554783 -0.489872 1.085731\n C 5.192297 -1.381596 1.971794\n N 5.729604 -2.102354 2.697743\n H 0.735872 0.432251 -1.061515\n H 0.665794 0.943339 0.637841\n H 0.702727 -0.778400 0.218816\n H 3.008592 0.944079 -0.467873\n H 2.647721 -1.345841 1.341098\n H 5.172065 0.264437 0.609810"
  },
  {
    "path": "test/qm7/0569.xyz",
    "content": "18\ncharge = 0\n C 2.941561 0.299201 1.149898\n N 2.695777 0.221195 -0.272517\n C 3.134754 -1.012615 -0.901954\n C 2.481171 -1.135940 -2.269545\n C 4.660208 -1.141210 -0.999381\n N 5.222498 -0.044593 -1.775781\n H 2.588229 1.261905 1.525831\n H 3.996113 0.192322 1.452692\n H 2.370681 -0.480399 1.663184\n H 3.167050 0.987046 -0.743031\n H 2.780191 -1.840322 -0.274601\n H 2.753924 -0.289771 -2.907030\n H 1.395249 -1.130102 -2.169396\n H 2.783479 -2.057683 -2.774722\n H 4.910653 -2.137939 -1.394601\n H 5.085188 -1.090014 0.006861\n H 5.103711 -0.201986 -2.768123\n H 6.214854 0.048105 -1.608155"
  },
  {
    "path": "test/qm7/0570.xyz",
    "content": "14\ncharge = 0\n C 2.632305 1.066880 -0.901973\n N 2.303408 -0.021695 -0.002610\n C 2.863652 0.099509 1.324228\n C 2.396327 -1.040173 2.217805\n C 4.341781 0.168457 1.315765\n N 5.490267 0.204674 1.256352\n H 2.175692 0.876259 -1.874024\n H 3.711549 1.219089 -1.046831\n H 2.207961 1.996887 -0.514416\n H 2.577644 -0.909852 -0.405374\n H 2.513295 1.049693 1.744458\n H 2.736691 -2.000727 1.824588\n H 1.306684 -1.041196 2.250497\n H 2.789274 -0.930574 3.229156"
  },
  {
    "path": "test/qm7/0571.xyz",
    "content": "18\ncharge = 0\n C 2.475139 0.823260 0.380811\n N 3.830042 0.383553 0.129930\n C 3.901670 -0.767138 -0.747832\n C 5.339241 -1.053244 -1.173278\n C 5.844122 -0.029530 -2.182648\n N 6.173844 -1.156051 0.023187\n H 2.478597 1.636013 1.110219\n H 1.808111 0.028646 0.755590\n H 2.037211 1.211301 -0.543154\n H 4.265914 0.131484 1.009007\n H 3.300963 -0.554613 -1.638838\n H 3.478610 -1.672453 -0.281157\n H 5.338787 -2.042951 -1.643198\n H 5.779903 0.975979 -1.758797\n H 5.251117 -0.046627 -3.101675\n H 6.885181 -0.228537 -2.450514\n H 6.410087 -0.222785 0.343802\n H 7.052261 -1.606477 -0.201136"
  },
  {
    "path": "test/qm7/0572.xyz",
    "content": "14\ncharge = 0\n C 1.373193 -0.238605 -0.295308\n N 2.802003 -0.059635 -0.142393\n C 3.154166 1.223643 0.415915\n C 4.662987 1.294928 0.637622\n C 5.075016 2.557583 1.226464\n N 5.382290 3.561925 1.693841\n H 1.173507 -1.201734 -0.767831\n H 0.884401 0.548142 -0.892053\n H 0.900124 -0.249768 0.690109\n H 3.258359 -0.180168 -1.038816\n H 2.647081 1.330392 1.379579\n H 2.834547 2.078723 -0.203152\n H 5.193249 1.171672 -0.312509\n H 4.976288 0.475113 1.289241"
  },
  {
    "path": "test/qm7/0573.xyz",
    "content": "18\ncharge = 0\n C 0.995039 -0.014240 0.181252\n N 2.437526 0.033886 0.099937\n C 2.920493 0.417704 -1.208456\n C 4.435032 0.460790 -1.241478\n N 4.917945 0.845216 -2.549714\n C 6.360449 0.892291 -2.631401\n H 0.690832 -0.367747 1.168496\n H 0.522844 -0.660340 -0.578012\n H 0.588273 0.993021 0.052844\n H 2.823034 -0.869191 0.348247\n H 2.525875 1.418160 -1.429606\n H 2.563752 -0.243193 -2.017152\n H 4.829680 -0.539763 -1.020832\n H 4.791780 1.121310 -0.432473\n H 4.533087 1.748793 -2.797208\n H 6.766468 -0.115399 -2.504004\n H 6.833376 1.537368 -1.871724\n H 6.664633 1.246434 -3.618424"
  },
  {
    "path": "test/qm7/0574.xyz",
    "content": "16\ncharge = 0\n C 2.789383 -1.018886 -0.447284\n N 2.287556 0.108165 0.288016\n C 3.117421 0.951716 0.961432\n C 2.437496 2.083187 1.681682\n N 4.374980 0.737218 0.940239\n C 5.235908 1.639603 1.658030\n H 1.950965 -1.547326 -0.901765\n H 3.334921 -1.705061 0.206783\n H 3.481931 -0.700995 -1.231867\n H 1.302525 0.283671 0.309903\n H 1.353762 2.065161 1.558390\n H 2.809001 3.042519 1.313854\n H 2.662291 2.040188 2.749975\n H 6.271993 1.317813 1.539029\n H 5.027414 1.666376 2.737455\n H 5.174744 2.675051 1.292717"
  },
  {
    "path": "test/qm7/0575.xyz",
    "content": "14\ncharge = 0\n C 1.283964 0.169278 0.206889\n N 2.634577 -0.039143 0.653400\n C 3.225560 -1.072466 0.263298\n N 4.549616 -1.355749 0.652095\n C 4.830978 -2.783348 0.804871\n C 5.331135 -2.055328 -0.367864\n H 1.224007 1.123033 -0.324226\n H 0.626477 0.251784 1.076511\n H 0.902348 -0.626119 -0.450613\n H 2.745350 -1.816997 -0.404311\n H 4.008760 -3.477404 0.648893\n H 5.489206 -3.025151 1.630810\n H 4.849349 -2.253852 -1.322099\n H 6.367795 -1.746338 -0.429254"
  },
  {
    "path": "test/qm7/0576.xyz",
    "content": "16\ncharge = 0\n C 0.894033 1.561152 0.314487\n N 2.304610 1.806416 0.506792\n C 3.095255 0.846618 0.250036\n N 4.439547 0.946047 0.388481\n C 5.314439 -0.151545 0.092049\n C 4.996590 2.192825 0.846518\n H 0.330696 2.460628 0.568379\n H 0.516834 0.751074 0.952650\n H 0.648800 1.307334 -0.725322\n H 2.765656 -0.141064 -0.104208\n H 4.724841 -1.007780 -0.238662\n H 5.891410 -0.459470 0.972116\n H 6.022716 0.098552 -0.706722\n H 4.606123 2.456858 1.833782\n H 4.736479 3.010602 0.167952\n H 6.081369 2.100063 0.900572"
  },
  {
    "path": "test/qm7/0577.xyz",
    "content": "14\ncharge = 0\n C 0.948168 0.045738 -0.025970\n N 2.370577 0.161416 0.139085\n C 2.943561 -0.670273 0.896171\n N 4.291580 -0.644520 1.119117\n C 4.968102 -1.523838 1.931200\n C 6.279366 -1.520995 2.163169\n H 0.706721 -0.099754 -1.083279\n H 0.460913 0.975527 0.283027\n H 0.502553 -0.782717 0.545615\n H 2.422336 -1.474055 1.434112\n H 4.803405 0.080903 0.640145\n H 4.325337 -2.263818 2.398395\n H 6.944235 -0.794364 1.710478\n H 6.712257 -2.259650 2.821536"
  },
  {
    "path": "test/qm7/0578.xyz",
    "content": "14\ncharge = 0\n C 1.069465 -0.636173 0.272054\n N 2.498219 -0.582580 0.166328\n C 3.162691 -0.879405 -0.984421\n N 2.628520 -1.235491 -2.094494\n C 4.635501 -0.785857 -0.962923\n C 5.408865 -0.439125 0.058528\n H 0.775691 -0.358346 1.283652\n H 0.684196 -1.643026 0.072514\n H 0.583730 0.057938 -0.423827\n H 3.028624 -0.316523 0.973358\n H 1.613431 -1.276794 -2.030005\n H 5.074192 -1.041774 -1.920859\n H 5.027309 -0.172631 1.039299\n H 6.486246 -0.406802 -0.048805"
  },
  {
    "path": "test/qm7/0579.xyz",
    "content": "12\ncharge = 0\n C 1.058727 -0.007599 -0.044579\n N 2.491029 0.133025 0.059892\n C 3.187950 0.206193 1.239195\n N 4.398322 0.585507 1.395731\n C 2.469268 -0.237005 2.409985\n C 1.877611 -0.598389 3.389389\n H 0.809179 -0.376262 -1.040541\n H 0.520369 0.932463 0.125789\n H 0.707526 -0.738536 0.682645\n H 2.956838 0.560285 -0.723736\n H 4.807998 0.881702 0.509749\n H 1.370784 -0.914976 4.270582"
  },
  {
    "path": "test/qm7/0580.xyz",
    "content": "14\ncharge = 0\n C 1.017095 -0.168334 0.598376\n N 2.286941 -0.079233 0.647919\n N 3.017768 -1.192653 0.649999\n C 4.312786 -1.243334 1.319428\n C 4.074790 -2.749576 1.543367\n C 2.604342 -2.500111 1.166575\n H 0.451090 0.754408 0.560051\n H 0.478160 -1.117443 0.569651\n H 4.324771 -0.666912 2.251588\n H 5.161522 -0.947770 0.698760\n H 4.258004 -3.122073 2.548920\n H 4.596252 -3.376135 0.821254\n H 1.937701 -2.404137 2.036257\n H 2.143279 -3.169168 0.435856"
  },
  {
    "path": "test/qm7/0581.xyz",
    "content": "14\ncharge = 0\n C 2.153818 0.635141 -0.236089\n N 3.409437 0.486074 -0.343451\n N 3.909463 -0.758792 -0.467233\n C 5.268803 -0.926310 -0.076635\n C 6.050660 -1.975476 -0.801668\n C 6.323688 -0.524548 -1.052954\n H 1.763563 1.644430 -0.188637\n H 1.451209 -0.204750 -0.202146\n H 3.288342 -1.506530 -0.167615\n H 5.494000 -0.778264 0.978500\n H 5.529487 -2.524581 -1.575863\n H 6.771164 -2.552167 -0.236065\n H 5.977750 -0.102158 -1.986895\n H 7.234715 -0.092460 -0.659841"
  },
  {
    "path": "test/qm7/0582.xyz",
    "content": "10\ncharge = 0\n C 1.404591 0.665028 0.169538\n N 2.633699 0.377191 0.046626\n N 3.028656 -0.608728 0.941618\n C 4.268336 -0.884985 0.804491\n C 4.896453 -1.864474 1.612738\n C 5.492223 -2.681726 2.262590\n H 0.994256 1.426867 -0.485978\n H 0.765354 0.173187 0.904372\n H 4.873369 -0.367843 0.055945\n H 6.002163 -3.409808 2.848770"
  },
  {
    "path": "test/qm7/0583.xyz",
    "content": "12\ncharge = 0\n C 1.324123 -0.736524 -0.204607\n N 2.591802 -0.679133 -0.198998\n N 3.205623 0.324361 -0.851110\n C 4.570360 0.024675 -1.235887\n C 5.206735 1.186603 -1.835293\n C 5.725516 2.136836 -2.351531\n H 0.849843 -1.520218 0.373262\n H 0.694414 -0.026751 -0.750581\n H 2.661866 0.781874 -1.578600\n H 4.630228 -0.818674 -1.940036\n H 5.109897 -0.276116 -0.333761\n H 6.191492 2.981866 -2.800759"
  },
  {
    "path": "test/qm7/0584.xyz",
    "content": "16\ncharge = 0\n C 1.401716 0.949660 -0.014494\n N 2.797479 0.642287 0.047369\n N 3.247390 -0.064817 1.084532\n C 4.490778 -0.355153 1.167283\n C 5.495598 0.065589 0.138151\n C 4.948463 -1.148557 2.345625\n H 1.213731 1.527939 -0.920469\n H 1.077143 1.546298 0.845228\n H 0.786116 0.044127 -0.053217\n H 3.419367 0.956292 -0.679246\n H 5.247322 -0.336299 -0.852541\n H 6.496114 -0.281853 0.394608\n H 5.537144 1.158082 0.041369\n H 4.102856 -1.373126 2.995068\n H 5.701615 -0.602283 2.924973\n H 5.413169 -2.091206 2.034551"
  },
  {
    "path": "test/qm7/0585.xyz",
    "content": "14\ncharge = 0\n C 3.318977 1.036467 -1.149725\n N 4.267767 0.201461 -0.476462\n N 4.006449 -0.220959 0.745136\n C 4.852228 -0.969725 1.354144\n C 4.584104 -1.440156 2.687684\n C 5.407644 -2.220403 3.391254\n H 3.712222 1.277790 -2.137873\n H 3.149910 1.973290 -0.608785\n H 2.355525 0.532049 -1.276889\n H 5.130658 -0.064108 -0.930865\n H 5.794444 -1.267556 0.876193\n H 3.638011 -1.115374 3.112231\n H 6.356664 -2.554905 2.984210\n H 5.158787 -2.547490 4.392647"
  },
  {
    "path": "test/qm7/0586.xyz",
    "content": "12\ncharge = 0\n C 0.923313 0.024658 0.009816\n N 2.296304 0.430738 0.164994\n N 2.858450 0.177205 1.341752\n C 4.138182 0.153387 1.422300\n C 4.793612 -0.045118 2.659259\n C 5.416866 -0.212913 3.675382\n H 0.517848 0.487814 -0.890980\n H 0.355916 0.378573 0.870221\n H 0.801342 -1.063521 -0.063717\n H 2.888741 0.329187 -0.653901\n H 4.770074 0.294976 0.538099\n H 5.949460 -0.361887 4.584375"
  },
  {
    "path": "test/qm7/0587.xyz",
    "content": "15\ncharge = 0\n N 1.085657 -0.132304 0.222185\n C 2.476023 -0.080901 -0.118779\n C 3.041885 -0.592488 -1.415825\n C 2.949725 0.886613 -1.160290\n C 4.136323 1.732601 -0.923995\n C 5.393230 1.410242 -1.199775\n H 0.819381 -1.071048 0.495977\n H 0.510704 0.121264 -0.571770\n H 3.125469 -0.177307 0.745560\n H 2.346896 -1.014863 -2.132313\n H 4.019041 -1.060068 -1.405756\n H 2.140049 1.398008 -1.677499\n H 3.930024 2.700706 -0.470675\n H 5.652120 0.464983 -1.664891\n H 6.209275 2.085762 -0.972343"
  },
  {
    "path": "test/qm7/0588.xyz",
    "content": "13\ncharge = 0\n N 1.011161 -0.030157 0.111935\n C 2.437834 -0.130038 0.067483\n C 3.189877 -0.886586 -0.982984\n C 3.183223 0.631594 -0.990647\n C 4.368898 1.362725 -0.667665\n C 5.369407 1.969892 -0.394241\n H 0.603994 -0.889439 0.461945\n H 0.626558 0.131517 -0.810490\n H 2.894541 -0.104670 1.050876\n H 2.616917 -1.374358 -1.762836\n H 4.119389 -1.372788 -0.714980\n H 2.561710 1.092471 -1.753241\n H 6.252199 2.511448 -0.150656"
  },
  {
    "path": "test/qm7/0589.xyz",
    "content": "16\ncharge = 0\n N 0.967361 0.009841 -0.161332\n C 2.394773 0.123565 -0.019125\n C 3.095866 1.146617 0.908582\n C 4.150868 0.063932 1.204434\n C 3.124021 -0.989771 0.762309\n N 3.599273 -2.202316 0.153444\n H 0.585395 0.758146 -0.726025\n H 0.513203 0.054024 0.743391\n H 2.836672 0.187233 -1.020366\n H 2.481261 1.353755 1.789548\n H 3.428481 2.093016 0.479721\n H 4.558679 -0.011309 2.212288\n H 4.980335 0.113760 0.493081\n H 2.501422 -1.261774 1.623985\n H 4.135604 -1.992681 -0.680604\n H 2.822076 -2.786749 -0.130432"
  },
  {
    "path": "test/qm7/0590.xyz",
    "content": "17\ncharge = 0\n N 1.068800 0.008394 -0.091097\n C 2.495952 0.048846 0.158214\n C 3.046965 1.172270 1.040088\n C 4.463287 0.708991 1.364683\n C 4.370996 -0.832963 1.447204\n C 2.993169 -1.203845 0.875659\n H 0.762446 0.850605 -0.562894\n H 0.564018 -0.038050 0.787576\n H 2.992175 0.110637 -0.819529\n H 2.439484 1.228360 1.952399\n H 3.009598 2.153652 0.559621\n H 4.857408 1.155913 2.279391\n H 5.140196 1.001230 0.556698\n H 4.476271 -1.183907 2.475747\n H 5.177326 -1.300272 0.878042\n H 2.291401 -1.433875 1.686065\n H 3.012387 -2.075106 0.219235"
  },
  {
    "path": "test/qm7/0591.xyz",
    "content": "13\ncharge = 0\n N 0.841484 0.035709 0.226801\n C 2.293028 0.034650 0.115216\n C 2.850633 1.205245 -0.640213\n C 3.669622 0.763919 -1.602308\n C 3.668684 -0.700268 -1.600652\n C 2.849131 -1.138367 -0.637564\n H 0.532834 0.849673 0.744857\n H 0.531796 -0.776585 0.746853\n H 2.806357 0.035435 1.100794\n H 2.631589 2.235492 -0.392379\n H 4.248245 1.376741 -2.281775\n H 4.246517 -1.315365 -2.278735\n H 2.628760 -2.167768 -0.387405"
  },
  {
    "path": "test/qm7/0592.xyz",
    "content": "15\ncharge = 0\n N 1.087165 -0.021315 0.013044\n C 2.541612 -0.079015 -0.031970\n C 3.109250 -1.291770 -0.809083\n C 3.355131 -0.739607 -2.181568\n C 3.334178 0.589422 -2.181673\n C 3.065765 1.140189 -0.812345\n H 0.715607 -0.851328 0.460468\n H 0.718282 -0.010435 -0.932605\n H 2.896415 -0.072427 1.001444\n H 2.413923 -2.137672 -0.794430\n H 4.048158 -1.651005 -0.367099\n H 3.555140 -1.359235 -3.048302\n H 3.520656 1.214740 -3.047291\n H 2.333394 1.952036 -0.795953\n H 3.987624 1.537330 -0.370137"
  },
  {
    "path": "test/qm7/0593.xyz",
    "content": "15\ncharge = 0\n N 1.090445 0.018147 -0.028643\n C 2.556481 0.005303 -0.027660\n C 3.094203 -1.265544 0.651313\n C 3.389459 -0.872582 2.106589\n C 3.507399 0.619760 2.030954\n C 3.074264 1.095861 0.870520\n H 0.736432 -0.595822 -0.753537\n H 0.746130 0.947508 -0.239718\n H 2.968189 0.103515 -1.043699\n H 4.023106 -1.568739 0.161476\n H 2.386097 -2.092037 0.566834\n H 4.295436 -1.350182 2.490774\n H 2.576386 -1.153410 2.785909\n H 3.873935 1.226139 2.852008\n H 3.029429 2.145771 0.601181"
  },
  {
    "path": "test/qm7/0594.xyz",
    "content": "14\ncharge = 0\n N 1.114716 -0.199731 0.252889\n C 2.320916 -0.038977 -0.116984\n C 3.176919 1.212650 -0.157616\n C 4.422541 0.792554 -0.935543\n C 4.502983 -0.713291 -0.680974\n N 3.110545 -1.067049 -0.550157\n H 0.700448 0.691425 0.506743\n H 3.423379 1.487811 0.873089\n H 2.639567 2.050886 -0.602304\n H 5.327651 1.316987 -0.628187\n H 4.273537 0.971199 -2.002889\n H 5.074648 -0.928265 0.233757\n H 4.976570 -1.252055 -1.505096\n H 2.803891 -2.011543 -0.389108"
  },
  {
    "path": "test/qm7/0595.xyz",
    "content": "10\ncharge = 0\n N 0.914092 -0.103641 0.092978\n C 2.175017 0.002464 0.089723\n C 3.030404 1.217444 0.089769\n C 4.292165 0.782297 0.085451\n C 4.206776 -0.695929 0.082770\n N 3.009221 -1.149023 0.085164\n H 0.486691 0.823037 0.095979\n H 2.663607 2.233851 0.092778\n H 5.203963 1.363175 0.084093\n H 5.063364 -1.363375 0.079104"
  },
  {
    "path": "test/qm7/0596.xyz",
    "content": "12\ncharge = 0\n N 1.099729 0.227737 0.365787\n C 2.326380 0.081360 0.072843\n C 3.191867 -1.162254 -0.098679\n C 4.543462 -0.607479 -0.443980\n C 4.451743 0.722980 -0.462985\n N 3.165608 1.146791 -0.163853\n H 0.654208 -0.674417 0.501698\n H 2.776651 -1.802580 -0.883639\n H 3.191586 -1.749369 0.825393\n H 5.431234 -1.186588 -0.641526\n H 5.220957 1.452445 -0.672358\n H 2.849985 2.098474 -0.116932"
  },
  {
    "path": "test/qm7/0597.xyz",
    "content": "12\ncharge = 0\n N 0.978217 -0.159500 -0.194209\n C 2.369173 0.033051 -0.116031\n C 3.169438 1.143677 0.011302\n C 4.515715 0.699098 -0.005110\n C 4.496306 -0.665434 -0.134447\n N 3.190136 -1.053244 -0.205125\n H 0.534222 0.568641 -0.735221\n H 0.539294 -0.188851 0.717712\n H 2.820676 2.159802 0.115617\n H 5.400238 1.311424 0.076223\n H 5.299604 -1.382557 -0.180080\n H 2.849880 -1.985708 -0.357732"
  },
  {
    "path": "test/qm7/0598.xyz",
    "content": "16\ncharge = 0\n N 0.998092 -0.014858 0.294869\n C 2.432324 0.050005 0.087629\n C 3.198435 1.275853 0.659402\n C 4.246515 0.678369 1.597535\n N 4.461016 -0.641732 1.026414\n C 3.130849 -1.142493 0.745470\n H 0.528982 0.734599 -0.197960\n H 0.775814 0.089775 1.278546\n H 2.597940 0.001617 -0.991377\n H 2.519421 1.956584 1.177685\n H 3.679279 1.836696 -0.144587\n H 3.846706 0.633383 2.625882\n H 5.176472 1.250733 1.628064\n H 4.987522 -1.251486 1.637715\n H 2.567518 -1.411390 1.658536\n H 3.157516 -2.022654 0.100476"
  },
  {
    "path": "test/qm7/0599.xyz",
    "content": "16\ncharge = 0\n N 1.006416 -0.071157 -0.002991\n C 2.445057 -0.025742 0.007780\n C 3.248288 1.039764 0.800097\n C 4.250791 -0.058983 1.202162\n N 5.458892 -0.019996 0.401766\n C 3.169864 -1.107291 0.824673\n H 0.617765 0.691737 -0.543697\n H 0.639237 0.008560 0.938352\n H 2.781454 -0.048740 -1.033376\n H 2.675281 1.396131 1.660194\n H 3.654941 1.899523 0.262609\n H 4.549587 -0.061472 2.252445\n H 5.236501 0.016561 -0.586503\n H 6.007104 -0.859858 0.547020\n H 2.570208 -1.393812 1.694404\n H 3.495217 -2.013824 0.309464"
  },
  {
    "path": "test/qm7/0600.xyz",
    "content": "12\ncharge = 0\n N 0.861442 0.015112 0.018447\n C 2.237938 0.005140 0.023784\n C 3.082379 1.093806 0.027331\n N 4.373391 0.616287 0.032137\n C 4.365848 -0.736716 0.031733\n C 3.057058 -1.155664 0.026599\n H 0.349288 0.872946 0.017296\n H 0.348458 -0.841807 0.016845\n H 2.871289 2.150533 0.026809\n H 5.194514 1.190217 0.035435\n H 5.280940 -1.306631 0.035077\n H 2.720255 -2.181242 0.025009"
  },
  {
    "path": "test/qm7/0601.xyz",
    "content": "12\ncharge = 0\n N 1.059187 0.060707 -0.396698\n C 2.301133 0.037380 -0.107894\n N 3.144073 -1.019468 0.146780\n C 4.491666 -0.611857 0.435778\n C 4.392297 0.876452 0.328895\n C 3.148924 1.234507 0.020939\n H 0.664239 -0.877296 -0.435283\n H 2.844726 -1.976168 0.131407\n H 5.217901 -1.018760 -0.282020\n H 4.819697 -0.921784 1.438063\n H 5.239237 1.529751 0.488136\n H 2.758212 2.230436 -0.125584"
  },
  {
    "path": "test/qm7/0602.xyz",
    "content": "16\ncharge = 0\n N 3.388441 -0.052617 0.923516\n C 2.334777 0.050406 -0.075545\n C 2.864540 0.658132 -1.339663\n C 1.923424 1.314034 -2.310910\n C 2.869508 2.154550 -1.522843\n N 3.911179 2.870727 -2.198813\n H 3.040121 -0.481884 1.771529\n H 3.721768 0.871052 1.172670\n H 1.462090 0.639782 0.253795\n H 1.965383 -0.960752 -0.279334\n H 3.712341 0.134752 -1.772388\n H 0.868956 1.351082 -2.063247\n H 2.125611 1.192656 -3.369284\n H 2.420123 2.725079 -0.712925\n H 4.078137 2.485482 -3.118921\n H 4.782790 2.819608 -1.685659"
  },
  {
    "path": "test/qm7/0603.xyz",
    "content": "17\ncharge = 0\n N 3.419698 -0.044577 -1.050586\n C 2.487347 0.060932 0.061897\n C 2.955160 -0.771381 1.229669\n C 2.059328 -0.873130 2.479339\n C 2.470646 -2.352076 2.604499\n C 2.895000 -2.312162 1.124445\n H 3.110412 0.516698 -1.834055\n H 3.464310 -1.002871 -1.377014\n H 1.456668 -0.242304 -0.191726\n H 2.438884 1.112559 0.366301\n H 3.966608 -0.459660 1.508641\n H 1.003108 -0.776809 2.210655\n H 2.268587 -0.205139 3.316667\n H 1.706854 -3.073628 2.898441\n H 3.333575 -2.471735 3.263142\n H 2.074551 -2.625438 0.470362\n H 3.800676 -2.847670 0.834323"
  },
  {
    "path": "test/qm7/0604.xyz",
    "content": "13\ncharge = 0\n N 0.892521 0.032449 -0.092117\n C 2.043139 0.033043 -0.073932\n C 3.488893 0.033754 -0.016577\n C 4.198194 1.108857 0.843628\n C 5.218904 0.032674 1.256204\n C 4.199452 -1.043341 0.840090\n H 3.882936 0.035660 -1.035965\n H 3.566967 1.409629 1.680776\n H 4.554486 1.999008 0.326006\n H 5.559031 0.031165 2.291254\n H 6.091901 0.034262 0.600432\n H 3.568590 -1.347592 1.676257\n H 4.556778 -1.931369 0.319545"
  },
  {
    "path": "test/qm7/0605.xyz",
    "content": "16\ncharge = 0\n N 3.100273 -1.029889 0.549793\n C 2.323180 0.073259 0.010923\n C 3.141088 1.337709 -0.009860\n C 2.467521 2.623921 -0.512497\n C 2.983048 3.280066 0.777285\n N 3.412200 1.964461 1.316541\n H 2.529083 -1.855956 0.670781\n H 3.479586 -0.788240 1.457322\n H 1.386492 0.278206 0.560316\n H 2.037371 -0.171161 -1.018859\n H 4.090666 1.129483 -0.514983\n H 1.377953 2.539160 -0.540842\n H 2.816942 3.032286 -1.461720\n H 2.248505 3.813626 1.384785\n H 3.842503 3.938672 0.624466\n H 2.734130 1.634698 1.996239"
  },
  {
    "path": "test/qm7/0606.xyz",
    "content": "12\ncharge = 0\n N 1.080282 -0.237434 0.841463\n C 2.136800 -0.066050 0.418726\n C 3.490921 0.111501 -0.103777\n C 4.297992 1.195759 0.650296\n C 4.936152 0.030985 1.423077\n N 4.462983 -0.884429 0.368838\n H 3.430305 0.203996 -1.191830\n H 3.728414 1.930350 1.214214\n H 4.997604 1.695293 -0.017861\n H 4.461397 -0.124833 2.398557\n H 6.020172 0.045478 1.549770\n H 4.076289 -1.768916 0.672427"
  },
  {
    "path": "test/qm7/0607.xyz",
    "content": "16\ncharge = 0\n N 2.490854 -1.373857 0.027785\n C 2.290544 0.067469 0.013273\n C 2.819342 0.690188 1.279523\n C 2.602049 2.195002 1.510889\n N 2.305752 1.906068 2.922543\n C 2.033104 0.499445 2.592243\n H 2.157444 -1.791387 -0.831760\n H 1.960450 -1.794647 0.781695\n H 1.237164 0.369060 -0.115860\n H 2.840577 0.475744 -0.841935\n H 3.867401 0.415598 1.415955\n H 1.740786 2.567273 0.937013\n H 3.450539 2.864915 1.347770\n H 1.534871 2.421706 3.326442\n H 0.972330 0.282615 2.392312\n H 2.411405 -0.223002 3.320623"
  },
  {
    "path": "test/qm7/0608.xyz",
    "content": "12\ncharge = 0\n N 0.928892 0.075894 -0.021895\n C 2.079319 0.077216 -0.025705\n C 3.523031 0.078794 -0.010856\n C 4.253952 1.124202 0.861763\n N 5.217364 0.077067 1.225852\n C 4.256303 -0.970074 0.855618\n H 3.903219 0.082221 -1.033433\n H 3.615191 1.465256 1.685206\n H 4.676580 1.988144 0.345632\n H 5.520476 0.074577 2.190640\n H 3.618315 -1.317388 1.677040\n H 4.680866 -1.830021 0.334428"
  },
  {
    "path": "test/qm7/0609.xyz",
    "content": "16\ncharge = 0\n N 2.795096 -0.805481 -1.301970\n C 2.404179 -0.037100 -0.132856\n C 2.907992 -0.619853 1.174035\n N 2.469496 0.059290 2.362297\n C 3.089779 -2.099453 1.316985\n C 4.285398 -1.193027 1.236057\n H 2.716346 -0.247507 -2.141010\n H 2.193721 -1.609800 -1.423554\n H 1.312676 0.095290 -0.039927\n H 2.827339 0.969297 -0.234627\n H 1.457159 0.072469 2.417915\n H 2.786120 1.022473 2.362654\n H 2.894924 -2.736534 0.463292\n H 2.841862 -2.523584 2.281347\n H 4.850424 -1.213010 0.312843\n H 4.846469 -1.018538 2.144937"
  },
  {
    "path": "test/qm7/0610.xyz",
    "content": "17\ncharge = 0\n N 0.750280 -0.004874 0.136709\n C 2.158999 -0.015912 -0.229490\n C 3.008745 -0.520266 0.923763\n C 4.470657 -0.602906 0.583674\n C 5.344410 0.609288 0.704184\n C 5.504621 -0.532404 1.663250\n H 0.180133 0.301108 -0.641609\n H 0.589587 0.651532 0.891818\n H 2.544137 0.964184 -0.552758\n H 2.278458 -0.693444 -1.081858\n H 2.631383 -1.500466 1.233687\n H 2.880819 0.147531 1.785987\n H 4.703237 -1.266991 -0.244475\n H 4.888540 1.519684 1.076900\n H 6.118145 0.769565 -0.036358\n H 5.157511 -0.390521 2.680201\n H 6.386827 -1.154307 1.575986"
  },
  {
    "path": "test/qm7/0611.xyz",
    "content": "13\ncharge = 0\n N 3.967197 1.585412 -2.005730\n C 3.891946 0.892243 -1.091764\n C 3.810147 0.004688 0.061242\n C 4.457903 -1.335654 -0.189868\n C 3.995684 -2.522241 0.595130\n C 3.681839 -2.418801 -0.867198\n H 2.753378 -0.129269 0.313315\n H 4.277268 0.509186 0.913245\n H 5.516599 -1.282406 -0.417847\n H 3.183842 -2.377359 1.298510\n H 4.737734 -3.243160 0.913522\n H 2.658909 -2.202423 -1.152116\n H 4.207644 -3.068716 -1.554520"
  },
  {
    "path": "test/qm7/0612.xyz",
    "content": "16\ncharge = 0\n N 0.919778 0.039764 0.069815\n C 2.314208 -0.208784 -0.261455\n C 3.186587 -0.085588 0.976395\n C 4.628710 -0.406930 0.708384\n C 5.580080 0.656325 0.332200\n N 5.666355 0.013610 1.642338\n H 0.329308 -0.093924 -0.741176\n H 0.793718 0.999738 0.368441\n H 2.712581 0.453550 -1.046242\n H 2.389582 -1.230531 -0.648001\n H 2.788158 -0.750418 1.750252\n H 3.117413 0.937194 1.371422\n H 4.804627 -1.401983 0.304609\n H 5.196384 1.671323 0.275793\n H 6.406657 0.445495 -0.337672\n H 5.263643 0.617167 2.352287"
  },
  {
    "path": "test/qm7/0613.xyz",
    "content": "12\ncharge = 0\n N 2.079696 -0.667975 1.952952\n C 2.762355 -0.398027 1.068698\n C 3.628909 -0.050329 -0.050429\n C 4.307838 1.286685 0.126822\n C 4.612074 2.096440 -1.066793\n N 3.582422 2.519020 -0.122613\n H 3.026833 -0.050755 -0.965131\n H 4.376718 -0.842297 -0.161306\n H 4.976879 1.338875 0.980766\n H 4.307837 1.701086 -2.031831\n H 5.499774 2.718331 -1.089609\n H 2.653766 2.329144 -0.485436"
  },
  {
    "path": "test/qm7/0614.xyz",
    "content": "15\ncharge = 0\n N 1.128836 0.342810 -0.341878\n C 2.233502 -0.297651 0.351136\n C 2.296706 -0.121145 1.843514\n C 1.390283 0.488621 2.592808\n C 2.268990 -1.742194 -0.072540\n C 2.140450 -2.792583 0.724899\n H 1.099878 1.333440 -0.133151\n H 0.248069 -0.061690 -0.046437\n H 3.152517 0.157109 -0.051525\n H 3.188758 -0.527371 2.316647\n H 0.486243 0.911692 2.166792\n H 1.519121 0.589696 3.663917\n H 2.378212 -1.883544 -1.144765\n H 2.007950 -2.685644 1.796264\n H 2.159304 -3.801356 0.328819"
  },
  {
    "path": "test/qm7/0615.xyz",
    "content": "13\ncharge = 0\n N 0.957005 0.284974 -0.304266\n C 2.370532 0.046970 0.000452\n C 2.634699 -0.139272 1.476296\n C 3.179043 -1.197975 2.055181\n C 2.866664 -1.063206 -0.806966\n C 3.272223 -1.983806 -1.460458\n H 0.630848 1.090837 0.217128\n H 0.411011 -0.510788 0.006923\n H 2.910730 0.946906 -0.323722\n H 2.303683 0.700290 2.085472\n H 3.522403 -2.044724 1.470602\n H 3.300208 -1.247279 3.131016\n H 3.629160 -2.792636 -2.053156"
  },
  {
    "path": "test/qm7/0616.xyz",
    "content": "11\ncharge = 0\n N 0.996570 0.059720 0.121474\n C 2.454766 0.031659 0.036488\n C 2.996197 -1.136659 -0.674764\n C 3.393384 -2.119276 -1.237653\n C 2.950046 1.271967 -0.562477\n C 3.353936 2.285972 -1.057255\n H 0.672223 -0.817750 0.511743\n H 0.608920 0.130455 -0.812468\n H 2.834868 -0.006625 1.065704\n H 3.752224 -2.984533 -1.743358\n H 3.711857 3.188070 -1.494335"
  },
  {
    "path": "test/qm7/0617.xyz",
    "content": "15\ncharge = 0\n N 1.558699 -0.103409 0.866109\n C 2.785894 0.247407 0.163818\n C 2.952791 -0.607362 -1.045164\n C 4.041952 -1.327678 -1.321420\n C 4.196042 -2.147946 -2.504601\n C 5.284980 -2.862855 -2.786716\n H 1.393945 0.528084 1.639527\n H 1.628370 -1.039092 1.246841\n H 3.697035 0.186281 0.778661\n H 2.689647 1.293543 -0.152941\n H 2.102617 -0.633627 -1.724366\n H 4.881289 -1.308428 -0.627199\n H 3.353257 -2.165551 -3.192543\n H 6.144100 -2.866922 -2.123350\n H 5.353193 -3.463766 -3.685167"
  },
  {
    "path": "test/qm7/0618.xyz",
    "content": "13\ncharge = 0\n N 2.169692 0.631242 1.290430\n C 2.676462 -0.017871 0.085730\n C 3.156982 0.990583 -0.899983\n C 4.381797 1.003587 -1.427674\n C 4.824924 1.943138 -2.391625\n C 5.232434 2.725314 -3.210564\n H 1.794708 -0.060800 1.927687\n H 1.406358 1.255927 1.057815\n H 1.924721 -0.652746 -0.414956\n H 3.505354 -0.673444 0.367350\n H 2.442724 1.749934 -1.212414\n H 5.106754 0.254320 -1.116562\n H 5.585301 3.422107 -3.933224"
  },
  {
    "path": "test/qm7/0619.xyz",
    "content": "15\ncharge = 0\n N 2.124883 -1.099185 0.894983\n C 2.382293 -0.034638 -0.070304\n C 2.771538 -0.602000 -1.407024\n C 1.929791 -0.576940 -2.442802\n C 4.098511 -1.191758 -1.563841\n C 5.078109 -1.179761 -0.660234\n H 1.976311 -0.710000 1.817756\n H 2.922045 -1.720181 0.955614\n H 3.165179 0.671918 0.250554\n H 1.463852 0.545013 -0.190075\n H 0.940694 -0.142151 -2.358305\n H 2.208018 -0.993435 -3.405166\n H 4.281686 -1.671389 -2.522731\n H 4.965460 -0.709918 0.311011\n H 6.038327 -1.634378 -0.871126"
  },
  {
    "path": "test/qm7/0620.xyz",
    "content": "13\ncharge = 0\n N 2.647616 -0.813549 1.159523\n C 2.325398 -0.167028 -0.104107\n C 2.862177 -0.958846 -1.267914\n C 2.084472 -1.429512 -2.243552\n C 4.272985 -1.164092 -1.280070\n C 5.466822 -1.311085 -1.236182\n H 2.367444 -0.223704 1.933195\n H 3.650998 -0.940793 1.232501\n H 2.721654 0.858252 -0.187951\n H 1.238837 -0.105111 -0.201795\n H 1.012192 -1.274365 -2.218617\n H 2.497577 -1.974869 -3.082815\n H 6.521718 -1.451797 -1.219605"
  },
  {
    "path": "test/qm7/0621.xyz",
    "content": "13\ncharge = 0\n N 1.045196 -0.010188 -0.313628\n C 2.443548 0.067028 0.092426\n C 2.946476 1.429584 0.022229\n C 3.362565 2.558163 -0.060635\n C 3.886870 3.871998 -0.148698\n C 3.148866 4.977689 -0.246382\n H 0.742414 -0.976462 -0.317816\n H 0.939697 0.344291 -1.256172\n H 3.119560 -0.573759 -0.496486\n H 2.517713 -0.280449 1.129292\n H 4.971352 3.953103 -0.136197\n H 2.066356 4.935914 -0.260613\n H 3.617687 5.951487 -0.314520"
  },
  {
    "path": "test/qm7/0622.xyz",
    "content": "11\ncharge = 0\n N 1.098626 -0.005129 -0.064893\n C 2.554408 -0.017809 -0.007736\n C 3.039863 -0.907587 1.032562\n C 3.448903 -1.622442 1.915650\n C 3.911566 -2.435955 2.907002\n C 4.320962 -3.153914 3.784647\n H 0.790016 0.648572 -0.773779\n H 0.717415 0.303902 0.820685\n H 3.012069 0.970891 0.159208\n H 2.933289 -0.373943 -0.972348\n H 4.681882 -3.789485 4.558004"
  },
  {
    "path": "test/qm7/0623.xyz",
    "content": "17\ncharge = 0\n N 1.090043 -0.183092 0.301326\n C 2.542658 -0.106194 0.312896\n C 3.048479 0.656655 -0.896652\n C 4.566908 0.803058 -0.912216\n C 5.059188 1.589701 -2.080874\n C 5.903972 1.147062 -3.001633\n H 0.749343 -0.665058 1.123562\n H 0.772915 -0.713407 -0.501705\n H 3.039013 -1.090261 0.348194\n H 2.843624 0.425409 1.222313\n H 2.573126 1.642766 -0.912727\n H 2.728342 0.144186 -1.812053\n H 5.040917 -0.184139 -0.909022\n H 4.878739 1.303846 0.014146\n H 4.669357 2.603173 -2.168868\n H 6.316118 0.143237 -2.956105\n H 6.217657 1.769457 -3.831763"
  },
  {
    "path": "test/qm7/0624.xyz",
    "content": "15\ncharge = 0\n N 1.031975 -0.299501 -0.015618\n C 2.474489 -0.146193 0.105907\n C 3.011657 0.687863 -1.040903\n C 4.523770 0.908961 -0.972808\n C 5.302530 -0.310541 -1.123352\n C 5.938201 -1.320357 -1.259819\n H 0.660269 -0.807956 0.776763\n H 0.807412 -0.843694 -0.840541\n H 3.023648 -1.098714 0.144262\n H 2.678805 0.372652 1.049111\n H 2.507861 1.658342 -1.038572\n H 2.765302 0.203308 -1.992130\n H 4.784557 1.381472 -0.018616\n H 4.825122 1.613278 -1.754703\n H 6.505623 -2.212720 -1.378382"
  },
  {
    "path": "test/qm7/0625.xyz",
    "content": "18\ncharge = 0\n N 0.961371 0.055463 -0.083157\n C 2.416536 0.039909 -0.053931\n C 2.961580 -1.028728 -0.982127\n C 4.479492 -1.065464 -1.022319\n C 5.024525 -2.133968 -1.950673\n N 6.479686 -2.149637 -1.921316\n H 0.598884 0.785896 0.516517\n H 0.595313 -0.820804 0.270423\n H 2.837917 -0.112893 0.953235\n H 2.768970 1.020509 -0.391800\n H 2.555237 -0.857725 -1.984675\n H 2.582950 -2.008079 -0.660362\n H 4.885837 -1.236619 -0.019798\n H 4.858117 -0.086061 -1.343943\n H 4.603241 -1.980932 -2.957843\n H 4.671972 -3.114600 -1.613014\n H 6.845810 -1.273130 -2.274239\n H 6.842192 -2.879647 -2.521497"
  },
  {
    "path": "test/qm7/0626.xyz",
    "content": "8\ncharge = 0\n N 1.028012 -0.008285 0.006773\n C 2.179480 -0.037517 0.013004\n C 3.598089 -0.043354 0.014202\n C 4.302621 -1.155784 0.247910\n C 5.721284 -1.161702 0.249142\n N 6.872707 -1.192276 0.255554\n H 4.090972 0.902148 -0.184448\n H 3.809734 -2.101279 0.446563"
  },
  {
    "path": "test/qm7/0627.xyz",
    "content": "6\ncharge = 0\n N 1.003544 0.077000 -0.062800\n C 2.158678 0.077000 -0.062800\n C 3.522248 0.077000 -0.062800\n C 4.729352 0.077000 -0.062800\n C 6.092922 0.077000 -0.062800\n N 7.248056 0.077000 -0.062800"
  },
  {
    "path": "test/qm7/0628.xyz",
    "content": "10\ncharge = 0\n N 0.907538 0.049004 0.071701\n C 2.056440 0.041779 0.083909\n C 3.509830 0.047695 0.075090\n C 4.054613 0.811468 -1.141216\n C 5.507980 0.817236 -1.150310\n N 6.656873 0.809554 -1.138110\n H 3.868079 -0.984492 0.065397\n H 3.867722 0.505062 1.000600\n H 3.696507 1.843703 -1.131428\n H 3.696556 0.354220 -2.066722"
  },
  {
    "path": "test/qm7/0629.xyz",
    "content": "16\ncharge = 0\n N 1.316441 -0.697015 0.105701\n C 2.644276 -0.099200 0.170048\n C 3.028006 0.451860 -1.162779\n C 4.128371 0.123009 -1.828710\n C 4.512103 0.674089 -3.161527\n N 5.839839 1.272123 -3.097071\n H 1.019468 -1.010375 1.021138\n H 1.328820 -1.507204 -0.501832\n H 3.433937 -0.781975 0.518561\n H 2.594526 0.723052 0.894095\n H 2.321134 1.155772 -1.600012\n H 4.835234 -0.580914 -1.391481\n H 3.722365 1.356738 -3.510110\n H 4.562049 -0.148165 -3.885558\n H 5.827292 2.082213 -2.489407\n H 6.136748 1.585701 -4.012456"
  },
  {
    "path": "test/qm7/0630.xyz",
    "content": "16\ncharge = 0\n N 1.730801 -0.425715 -0.607323\n C 3.064062 -0.025151 -0.203887\n C 3.308062 1.453147 -0.324040\n C 2.354830 2.319872 -0.642036\n C 4.728073 1.862001 -0.048693\n N 4.986003 3.264768 -0.306588\n H 1.588889 -1.410760 -0.428227\n H 1.606005 -0.278799 -1.601623\n H 3.867520 -0.545156 -0.754041\n H 3.198724 -0.310731 0.847660\n H 1.338380 1.985932 -0.808974\n H 2.568069 3.380209 -0.694691\n H 5.390151 1.180044 -0.610116\n H 4.941357 1.668761 1.010840\n H 4.905630 3.460058 -1.297138\n H 5.926845 3.507918 -0.026913"
  },
  {
    "path": "test/qm7/0631.xyz",
    "content": "14\ncharge = 0\n N 1.109639 0.499339 -0.251522\n C 2.312309 -0.164104 0.240102\n C 2.746443 -1.218696 -0.664085\n C 3.072570 -2.108630 -1.403764\n C 3.500240 -3.177430 -2.294030\n N 3.067385 -4.485198 -1.812508\n H 0.774853 1.159717 0.439464\n H 0.376863 -0.184122 -0.397487\n H 2.201833 -0.606331 1.243197\n H 3.107855 0.584922 0.319575\n H 4.589786 -3.088768 -2.430636\n H 3.052171 -3.011212 -3.279675\n H 3.432775 -4.646465 -0.881994\n H 3.439978 -5.211321 -2.412246"
  },
  {
    "path": "test/qm7/0632.xyz",
    "content": "16\ncharge = 0\n N 0.997339 -0.105711 0.218128\n C 2.449564 -0.036564 0.164498\n C 2.943930 1.125404 1.003902\n N 4.386822 1.229379 0.946125\n C 5.011225 1.942423 2.038136\n C 5.110642 0.469338 1.944877\n H 0.662401 -0.939209 -0.247085\n H 0.588687 0.683591 -0.268027\n H 2.864645 0.064620 -0.848782\n H 2.850448 -0.967154 0.578700\n H 2.572089 1.006117 2.035233\n H 2.523550 2.060956 0.616085\n H 4.363523 2.344377 2.814065\n H 5.857070 2.568330 1.774878\n H 4.526949 -0.110002 2.657208\n H 6.030328 -0.000105 1.613259"
  },
  {
    "path": "test/qm7/0633.xyz",
    "content": "12\ncharge = 0\n N 3.276450 1.882361 -1.557496\n C 3.480749 1.042615 -0.800777\n C 3.713711 -0.023953 0.169678\n N 4.458906 -1.113885 -0.420736\n C 4.254588 -2.404373 0.208212\n C 3.667217 -2.109821 -1.116797\n H 2.732815 -0.334068 0.567946\n H 4.288138 0.390611 1.003647\n H 3.572138 -2.454632 1.053340\n H 5.138349 -3.025873 0.293647\n H 2.591368 -1.960463 -1.162551\n H 4.114080 -2.511127 -2.018523"
  },
  {
    "path": "test/qm7/0634.xyz",
    "content": "16\ncharge = 0\n N 1.388601 -0.790828 -0.239745\n C 2.638906 -0.181904 0.186434\n C 3.056121 0.909896 -0.807752\n N 2.055197 1.940726 -0.986486\n C 4.390517 1.472616 -0.432383\n C 4.704159 2.759966 -0.396753\n H 0.974597 -1.336694 0.503684\n H 1.543593 -1.418564 -1.019503\n H 3.464437 -0.901118 0.304710\n H 2.478115 0.285603 1.163636\n H 3.181073 0.409184 -1.782453\n H 1.996972 2.498518 -0.139968\n H 1.155773 1.481833 -1.090800\n H 5.144927 0.734091 -0.167632\n H 3.988850 3.524134 -0.679031\n H 5.696173 3.086421 -0.107158"
  },
  {
    "path": "test/qm7/0635.xyz",
    "content": "14\ncharge = 0\n N 2.823943 -0.545450 1.377838\n C 2.420039 0.018287 0.106416\n C 2.940724 -0.832665 -1.060378\n N 2.472822 -0.406729 -2.371518\n C 4.401441 -0.859419 -1.042126\n C 5.600904 -0.840710 -0.990943\n H 2.432392 -0.020442 2.148517\n H 3.832923 -0.512619 1.467842\n H 2.746622 1.057628 -0.062848\n H 1.326353 0.008210 0.053989\n H 2.590379 -1.858182 -0.892884\n H 2.820412 0.520763 -2.584578\n H 1.460620 -0.365221 -2.378676\n H 6.664997 -0.842980 -0.965751"
  },
  {
    "path": "test/qm7/0636.xyz",
    "content": "14\ncharge = 0\n N 1.141275 -0.733140 -0.125199\n C 2.006292 0.048923 0.393896\n N 2.876118 -0.370914 1.327601\n C 3.937884 0.277922 2.070739\n C 4.201240 -1.075341 2.772305\n C 3.050933 -1.675540 1.931362\n H 0.578976 -0.234777 -0.805932\n H 2.132259 1.111237 0.146116\n H 3.601907 1.085380 2.730425\n H 4.762870 0.648782 1.452732\n H 4.024551 -1.068765 3.846292\n H 5.182010 -1.503489 2.573610\n H 2.177354 -2.021392 2.491837\n H 3.334810 -2.455466 1.218596"
  },
  {
    "path": "test/qm7/0637.xyz",
    "content": "14\ncharge = 0\n N 1.068066 -2.556020 -0.060941\n C 2.336831 -2.527451 0.004696\n N 3.046953 -1.380059 -0.185105\n C 4.392521 -1.239022 0.251691\n C 5.463555 -1.988017 -0.482208\n C 5.344955 -0.504530 -0.637382\n H 0.727945 -3.504083 0.056575\n H 2.980140 -3.395836 0.187989\n H 2.483139 -0.544555 -0.243857\n H 4.543586 -1.113643 1.322794\n H 5.149149 -2.601448 -1.316733\n H 6.288421 -2.385756 0.094812\n H 4.948601 -0.133722 -1.574148\n H 6.088228 0.128343 -0.170064"
  },
  {
    "path": "test/qm7/0638.xyz",
    "content": "14\ncharge = 0\n N 3.015013 0.261588 1.200875\n C 2.289096 -0.047519 0.074475\n N 1.034949 0.114696 -0.080516\n C 3.110701 -0.576254 -1.045190\n C 2.529265 -1.670910 -1.901612\n C 2.668534 -0.299189 -2.454508\n H 2.506400 0.423895 2.053454\n H 3.917218 -0.166387 1.315905\n H 0.588348 0.470511 0.761338\n H 4.179748 -0.608594 -0.867075\n H 1.532675 -1.993642 -1.628799\n H 3.202523 -2.445514 -2.247316\n H 1.764781 0.289324 -2.545359\n H 3.440668 -0.108896 -3.189352"
  },
  {
    "path": "test/qm7/0640.xyz",
    "content": "14\ncharge = 0\n N 2.660197 -0.727147 1.436591\n C 2.389500 0.136609 0.404888\n N 1.507268 1.053750 0.384725\n C 3.211457 -0.122559 -0.837806\n C 4.683560 -0.122166 -0.578113\n C 5.483850 -1.166798 -0.747353\n H 2.293945 -0.504932 2.346588\n H 3.557939 -1.183896 1.430634\n H 1.009034 1.112714 1.272964\n H 2.941237 0.657774 -1.551060\n H 2.911367 -1.088155 -1.258360\n H 5.102594 0.815488 -0.217268\n H 5.104375 -2.116406 -1.113389\n H 6.546886 -1.106965 -0.544041"
  },
  {
    "path": "test/qm7/0641.xyz",
    "content": "12\ncharge = 0\n N 1.119217 0.007358 0.363611\n C 2.366111 -0.159960 -0.171981\n N 2.759101 -1.073122 -0.964013\n C 3.349210 0.950228 0.156309\n C 3.204281 1.526463 1.481172\n C 3.058304 1.996709 2.576484\n H 0.478691 -0.766113 0.311056\n H 1.042823 0.585191 1.185646\n H 2.017845 -1.743406 -1.163664\n H 3.219195 1.738883 -0.593664\n H 4.351208 0.542526 0.016379\n H 2.950593 2.418334 3.547984"
  },
  {
    "path": "test/qm7/0642.xyz",
    "content": "12\ncharge = 0\n N 1.012950 0.134503 -0.090906\n N 2.394207 0.005015 -0.061426\n C 3.237526 1.064660 -0.205752\n C 4.522091 0.590714 -0.127691\n C 4.443754 -0.809684 0.071441\n C 3.114455 -1.144430 0.108497\n H 0.623414 -0.193688 0.784940\n H 0.636362 -0.426447 -0.845925\n H 2.838103 2.054821 -0.349860\n H 5.419105 1.184604 -0.205176\n H 5.269234 -1.496539 0.176026\n H 2.619098 -2.093630 0.239341"
  },
  {
    "path": "test/qm7/0643.xyz",
    "content": "14\ncharge = 0\n N 1.105036 -1.718214 0.898430\n N 2.388476 -1.717123 0.438635\n C 3.175315 -0.808975 0.842604\n C 4.584132 -0.740567 0.413431\n C 5.156443 -1.783508 -0.492030\n C 4.912796 -0.411284 -1.026223\n H 0.498903 -2.181415 0.240004\n H 0.744910 -0.804977 1.161439\n H 2.823502 -0.017534 1.518530\n H 5.251767 -0.309766 1.152033\n H 4.480323 -2.570461 -0.799164\n H 6.179646 -2.091541 -0.317776\n H 4.070877 -0.275122 -1.693773\n H 5.762474 0.232367 -1.219129"
  },
  {
    "path": "test/qm7/0644.xyz",
    "content": "14\ncharge = 0\n N 0.808363 -1.355545 0.050143\n N 2.167217 -1.373169 0.088667\n C 2.809213 -0.843564 -0.867377\n C 4.302309 -0.769118 -0.848909\n C 4.917288 -1.536493 -1.978915\n C 5.648908 -1.006207 -2.948672\n H 0.429225 -2.115791 0.591610\n H 0.401586 -1.305184 -0.879807\n H 2.292518 -0.428822 -1.743683\n H 4.640550 -1.168843 0.111681\n H 4.622311 0.277663 -0.907929\n H 4.720320 -2.606853 -1.983219\n H 5.863987 0.057876 -2.978349\n H 6.065406 -1.614241 -3.743429"
  },
  {
    "path": "test/qm7/0646.xyz",
    "content": "12\ncharge = 0\n C -1.273214 0.049248 -0.428752\n C -0.386028 -0.754897 0.551496\n O -0.447154 0.389433 1.449447\n C -0.368764 1.135208 0.201560\n C 1.010546 0.724593 -0.320629\n C 0.998604 -0.582857 -0.078568\n H -2.309196 0.120736 -0.093734\n H -1.188595 -0.149302 -1.497003\n H -0.673801 -1.704060 0.998708\n H -0.638264 2.186486 0.278410\n H 1.764980 1.358501 -0.762290\n H 1.740276 -1.346080 -0.261563"
  },
  {
    "path": "test/qm7/0647.xyz",
    "content": "12\ncharge = 0\n C 0.384303 1.415123 0.490631\n C 0.840382 0.360352 -0.455248\n O 0.888530 -0.971115 0.002199\n C -0.390303 -1.326311 0.303139\n C -1.303803 -0.397377 0.024986\n C -0.603713 0.805605 -0.480342\n H 0.736030 2.417436 0.279725\n H 0.277042 1.165015 1.539070\n H 1.574917 0.566742 -1.221901\n H -0.501257 -2.313791 0.727173\n H -2.369886 -0.502147 0.153800\n H -1.027741 1.411458 -1.271832"
  },
  {
    "path": "test/qm7/0648.xyz",
    "content": "14\ncharge = 0\n C 0.333791 0.795119 -0.123127\n C -0.727654 -0.237306 0.107567\n C 0.696320 -0.654918 -0.105916\n C 1.472407 -1.222995 1.030006\n C 2.678178 -0.586732 1.552822\n O 1.445591 -0.501185 2.251332\n H 0.632241 1.386362 0.733634\n H 0.354098 1.313147 -1.073508\n H -1.443637 -0.431651 -0.680928\n H -1.119959 -0.320398 1.113757\n H 0.926021 -1.116051 -1.061640\n H 1.378325 -2.301136 1.161476\n H 3.017353 0.342636 1.101513\n H 3.444625 -1.186421 2.037492"
  },
  {
    "path": "test/qm7/0649.xyz",
    "content": "14\ncharge = 0\n C 0.225348 -0.122998 1.389709\n C 0.291991 0.767827 0.144492\n C -1.177747 0.977825 -0.233008\n C -1.622459 -0.502157 -0.112139\n C -0.262731 -1.078267 0.295261\n O 0.639168 -0.412232 -0.629249\n H -0.449183 0.146272 2.204998\n H 1.216609 -0.391302 1.751592\n H 0.990503 1.596099 0.034946\n H -1.274607 1.366508 -1.246951\n H -1.698493 1.650106 0.451728\n H -1.961685 -0.920041 -1.060208\n H -2.395147 -0.668343 0.641078\n H -0.137877 -2.159107 0.341631"
  },
  {
    "path": "test/qm7/0650.xyz",
    "content": "14\ncharge = 0\n C 0.797397 1.280707 -0.614848\n C -0.352801 1.008266 0.319767\n C -1.398944 0.007534 -0.140287\n C -0.706949 -1.334414 0.107877\n O 0.690198 -1.084027 0.023360\n C 0.917259 0.231615 0.440035\n H 1.346600 2.205578 -0.481466\n H 0.712640 0.934099 -1.638467\n H -0.621883 1.762052 1.048325\n H -1.647925 0.140723 -1.196562\n H -2.322803 0.097502 0.434043\n H -0.954568 -2.102036 -0.627623\n H -0.955389 -1.716979 1.107601\n H 1.608579 0.337989 1.268835"
  },
  {
    "path": "test/qm7/0651.xyz",
    "content": "14\ncharge = 0\n C 0.785271 1.374051 0.240503\n C -0.699217 1.243174 -0.132939\n C -0.968091 -0.233618 -0.022559\n O -0.449989 -0.820653 1.167567\n C 0.301423 -0.953576 -0.035408\n C 1.429051 0.036206 -0.154480\n H 0.876395 1.515508 1.317591\n H 1.263938 2.226728 -0.243323\n H -0.882388 1.553199 -1.167690\n H -1.348661 1.842100 0.510087\n H -1.893520 -0.667822 -0.389751\n H 0.398103 -1.967429 -0.412947\n H 1.773249 0.047154 -1.194569\n H 2.286146 -0.219244 0.473297"
  },
  {
    "path": "test/qm7/0652.xyz",
    "content": "12\ncharge = 0\n C 0.961003 -1.050955 0.011924\n C -0.481686 -1.475477 0.072295\n C -1.315000 -0.441687 -0.026666\n C -0.545080 0.826973 -0.099429\n O 0.257326 1.061145 1.065506\n C 0.873348 0.457408 -0.058719\n H 1.467040 -1.460359 -0.869553\n H 1.527216 -1.382183 0.888947\n H -0.780279 -2.507250 0.215998\n H -2.395986 -0.492572 -0.013442\n H -0.927117 1.718719 -0.584576\n H 1.653725 1.043637 -0.534106"
  },
  {
    "path": "test/qm7/0653.xyz",
    "content": "14\ncharge = 0\n C 0.419686 1.289082 -0.090111\n C -1.059277 1.052824 0.156166\n C -1.378020 -0.395526 -0.040906\n C -0.418276 -1.311226 -0.080037\n C 1.018911 -0.960762 0.130610\n O 1.209123 0.349318 0.604475\n H 0.733833 2.273573 0.261295\n H 0.628374 1.230191 -1.169524\n H -1.650278 1.669575 -0.529937\n H -1.331898 1.369806 1.170040\n H -2.417021 -0.685450 -0.164863\n H -0.648255 -2.356735 -0.262809\n H 1.583237 -1.116333 -0.805881\n H 1.462851 -1.623637 0.879762"
  },
  {
    "path": "test/qm7/0654.xyz",
    "content": "16\ncharge = 0\n C 0.734777 1.277968 -0.215020\n C -0.720309 1.236685 0.233424\n C -1.370664 -0.058404 -0.218769\n O -0.666895 -1.190376 0.241170\n C 0.660037 -1.214583 -0.235133\n C 1.447298 0.002562 0.215949\n H 1.240891 2.161249 0.184237\n H 0.773118 1.360798 -1.308583\n H -1.280007 2.088237 -0.165944\n H -0.774307 1.295211 1.326015\n H -1.427373 -0.081296 -1.320287\n H -2.386806 -0.151299 0.170238\n H 0.655884 -1.267409 -1.337075\n H 1.103450 -2.138470 0.142120\n H 2.460307 -0.041305 -0.196102\n H 1.538489 -0.021568 1.307369"
  },
  {
    "path": "test/qm7/0655.xyz",
    "content": "12\ncharge = 0\n C 1.488659 -0.263298 0.110272\n C 0.424470 -1.313321 0.017719\n C -0.860239 -1.018424 -0.123408\n O -1.370234 0.243145 -0.200981\n C -0.457862 1.252746 -0.123842\n C 0.849973 1.088383 0.017260\n H 2.235143 -0.395702 -0.685152\n H 2.052037 -0.362931 1.048436\n H 0.698743 -2.360299 0.066360\n H -1.646252 -1.759056 -0.192417\n H -0.941593 2.218309 -0.193177\n H 1.467246 1.977427 0.065531"
  },
  {
    "path": "test/qm7/0656.xyz",
    "content": "14\ncharge = 0\n C 0.383696 1.369682 0.286798\n C 1.334084 0.290902 -0.189231\n O 0.971168 -0.993940 0.298110\n C -0.350341 -1.269459 0.217898\n C -1.311249 -0.388033 -0.050260\n C -1.024433 1.071845 -0.214195\n H 0.735949 2.344850 -0.059482\n H 0.393770 1.388029 1.380893\n H 2.353387 0.461935 0.159239\n H 1.342672 0.253764 -1.286689\n H -0.546370 -2.318840 0.406526\n H -2.330880 -0.748995 -0.107288\n H -1.757398 1.663601 0.343640\n H -1.129964 1.374977 -1.263448"
  },
  {
    "path": "test/qm7/0657.xyz",
    "content": "14\ncharge = 0\n C 0.697589 1.158602 -0.244255\n C -0.734626 1.158995 0.242513\n O -1.412475 0.000521 -0.192685\n C -0.735547 -1.158802 0.241685\n C 0.696667 -1.159199 -0.245085\n O 1.374519 -0.000723 0.190103\n H 1.243372 2.016487 0.154876\n H 0.712326 1.211730 -1.343700\n H -1.279727 2.017603 -0.155996\n H -0.749321 1.211337 1.341996\n H -1.281333 -2.016690 -0.157435\n H -0.750283 -1.211916 1.341131\n H 0.711360 -1.211551 -1.344568\n H 1.241770 -2.017803 0.153430"
  },
  {
    "path": "test/qm7/0658.xyz",
    "content": "12\ncharge = 0\n C 0.304775 1.342447 0.145513\n C 1.340619 0.275499 -0.139187\n O 0.953273 -0.957598 0.434210\n C -0.365590 -1.221464 0.215740\n C -1.242195 -0.316925 -0.216980\n O -0.938088 0.993870 -0.431666\n H 0.602063 2.300444 -0.283894\n H 0.184150 1.456496 1.229874\n H 2.306131 0.542708 0.293150\n H 1.453563 0.153998 -1.223565\n H -0.644222 -2.245489 0.418954\n H -2.273677 -0.564017 -0.423250"
  },
  {
    "path": "test/qm7/0659.xyz",
    "content": "14\ncharge = 0\n C 0.694602 1.235744 -0.226514\n C -0.754251 1.184702 0.225192\n O -1.365520 -0.012823 -0.213351\n C -0.659759 -1.125242 0.243198\n O 0.650556 -1.172832 -0.230960\n C 1.384415 -0.045843 0.206513\n H 1.199470 2.106691 0.202028\n H 0.733558 1.319986 -1.315926\n H -1.341357 2.006359 -0.187418\n H -0.808838 1.242786 1.324523\n H -1.172190 -2.010136 -0.132584\n H -0.650190 -1.125411 1.349814\n H 2.384323 -0.137320 -0.219958\n H 1.476482 -0.072141 1.304563"
  },
  {
    "path": "test/qm7/0660.xyz",
    "content": "12\ncharge = 0\n C -0.202754 0.723566 0.021479\n O -0.121462 -0.625721 -0.409803\n C 1.060449 -0.004865 0.068037\n C 1.594812 -0.536840 1.347237\n C 2.858520 -1.264350 1.394223\n O 2.776106 0.084824 1.825622\n H -0.758589 0.884039 0.942339\n H -0.370231 1.454824 -0.764815\n H 1.812949 0.208323 -0.690365\n H 0.842128 -0.750667 2.105281\n H 3.414841 -1.424348 0.473571\n H 3.026222 -1.995586 2.180495"
  },
  {
    "path": "test/qm7/0661.xyz",
    "content": "14\ncharge = 0\n C 0.932681 -0.022236 0.971563\n C 0.342478 -1.044247 -0.033520\n C 0.746689 -0.033660 -1.137316\n C 0.317192 0.954728 -0.042119\n O -1.086438 0.719741 0.082947\n C -1.137915 -0.716695 0.095269\n H 2.022461 -0.015446 0.968580\n H 0.537092 -0.002676 1.988780\n H 0.629533 -2.094290 -0.053150\n H 0.179153 -0.024659 -2.069745\n H 1.820163 -0.027872 -1.325187\n H 0.512273 2.024741 -0.065119\n H -1.737988 -1.077881 -0.745848\n H -1.581165 -1.068248 1.032265"
  },
  {
    "path": "test/qm7/0662.xyz",
    "content": "12\ncharge = 0\n C 0.728468 1.293971 -0.611261\n C -0.324340 0.947603 0.400336\n O -1.303361 0.038925 -0.031934\n C -0.732304 -1.231036 0.174847\n O 0.651154 -1.096801 -0.048015\n C 0.961206 0.200604 0.389785\n H 1.269772 2.223653 -0.477444\n H 0.543451 0.989971 -1.633718\n H -0.632267 1.635932 1.178080\n H -1.147502 -1.935344 -0.547124\n H -0.920171 -1.568940 1.206475\n H 1.721184 0.268353 1.158773"
  },
  {
    "path": "test/qm7/0663.xyz",
    "content": "14\ncharge = 0\n C 0.762608 1.324683 -0.623269\n C -0.336387 0.904720 0.302025\n C -1.347134 -0.053963 -0.274204\n O -0.592269 -1.036329 -0.961345\n C 0.644321 -1.194727 -0.288454\n C 0.966216 0.158551 0.292704\n H 1.289013 2.240678 -0.386274\n H 0.640070 1.123993 -1.682277\n H -0.622085 1.540514 1.130324\n H -2.031510 0.394026 -0.999532\n H -1.940808 -0.505307 0.534845\n H 1.369097 -1.553942 -1.023867\n H 0.564010 -1.940141 0.516920\n H 1.668070 0.228644 1.113936"
  },
  {
    "path": "test/qm7/0664.xyz",
    "content": "12\ncharge = 0\n C 0.638057 1.231460 -0.290949\n O -0.666868 1.171659 -0.835315\n C -1.367393 0.073608 -0.281880\n C -0.312147 -0.890448 0.177987\n O 0.672994 -1.148856 -0.811655\n C 0.948467 -0.162630 0.172286\n H 0.689970 1.919701 0.566191\n H 1.310936 1.591836 -1.073302\n H -2.021213 -0.331989 -1.058233\n H -1.983560 0.376132 0.578282\n H -0.542080 -1.700321 0.862966\n H 1.769435 -0.365762 0.852512"
  },
  {
    "path": "test/qm7/0665.xyz",
    "content": "12\ncharge = 0\n C 0.256504 -1.391377 0.023300\n O -1.075029 -0.854458 0.016055\n C -1.268572 0.474415 0.000365\n C -0.299522 1.391798 -0.010087\n C 1.078663 0.937249 -0.004380\n C 1.344604 -0.366662 0.011209\n H 0.335729 -2.053897 -0.849045\n H 0.334936 -2.032296 0.911720\n H -2.325906 0.711856 -0.002859\n H -0.554544 2.441531 -0.022553\n H 1.883202 1.663617 -0.012908\n H 2.361544 -0.743576 0.015882"
  },
  {
    "path": "test/qm7/0666.xyz",
    "content": "12\ncharge = 0\n C 0.341521 1.248491 -0.004527\n O 1.209100 0.345772 -0.596756\n C 1.030938 -0.959402 -0.071357\n C -0.420506 -1.264731 0.094735\n C -1.329708 -0.311992 -0.087953\n O -1.011089 0.984538 -0.315898\n H 0.566489 2.237994 -0.398013\n H 0.444190 1.225024 1.091624\n H 1.585997 -1.068639 0.873254\n H 1.488692 -1.636765 -0.797614\n H -0.734935 -2.277443 0.310468\n H -2.399799 -0.479458 -0.070662"
  },
  {
    "path": "test/qm7/0667.xyz",
    "content": "16\ncharge = 0\n C 1.059429 0.082273 -0.095112\n C 2.557963 0.064292 -0.002566\n C 3.358218 -0.875479 -0.852313\n C 3.397816 0.602598 -1.117734\n C 4.647957 1.373958 -0.818483\n O 4.409997 2.713353 -0.429450\n H 0.612151 -0.694386 0.531393\n H 0.730565 -0.093062 -1.123216\n H 0.654170 1.046046 0.224893\n H 2.955866 0.248296 0.991426\n H 2.823068 -1.503889 -1.554590\n H 4.242465 -1.335142 -0.425617\n H 2.855644 0.936401 -2.000647\n H 5.328779 1.336639 -1.681244\n H 5.170221 0.911287 0.023507\n H 3.941391 3.154514 -1.142247"
  },
  {
    "path": "test/qm7/0668.xyz",
    "content": "16\ncharge = 0\n C 0.853332 -0.072268 -0.730197\n C 2.104611 0.587192 -0.223995\n C 3.451588 -0.083203 -0.347886\n C 3.168168 1.158970 -1.119278\n C 3.053309 1.130878 -2.615960\n O 3.850100 2.283900 -0.631813\n H 0.438829 -0.744632 0.026120\n H 1.042458 -0.670115 -1.624273\n H 0.081048 0.661480 -0.978879\n H 1.979934 1.154485 0.693953\n H 3.500106 -1.017556 -0.896048\n H 4.142149 0.002642 0.481315\n H 2.575838 0.217203 -2.971615\n H 4.047701 1.194518 -3.064088\n H 2.462725 1.978782 -2.979327\n H 3.299275 3.056325 -0.790721"
  },
  {
    "path": "test/qm7/0669.xyz",
    "content": "14\ncharge = 0\n C 0.922458 0.098744 -0.000421\n C 2.423034 0.066867 0.027787\n C 3.194254 -0.746531 -0.938081\n C 3.196135 0.761856 -1.075327\n C 4.420175 1.480649 -0.703676\n O 4.811237 2.497207 -1.212785\n H 0.505695 -0.723097 0.587674\n H 0.548546 0.000341 -1.022340\n H 0.537690 1.035594 0.409255\n H 2.866015 0.162008 1.015533\n H 2.652732 -1.292402 -1.701018\n H 4.113853 -1.216673 -0.609183\n H 2.629231 1.201364 -1.887663\n H 4.993534 1.002984 0.126135"
  },
  {
    "path": "test/qm7/0670.xyz",
    "content": "16\ncharge = 0\n C 0.888720 -0.035840 0.024959\n C 2.392773 0.008979 0.130152\n C 3.089436 1.062152 1.017830\n C 4.163708 0.010826 1.354781\n C 3.139994 -1.060668 0.949396\n O 3.548915 -2.257601 0.352987\n H 0.496287 0.837382 -0.503634\n H 0.430404 -0.056511 1.018095\n H 0.558514 -0.927920 -0.514083\n H 2.844449 0.042854 -0.870276\n H 2.478214 1.304950 1.890837\n H 3.412505 1.991628 0.548625\n H 4.580126 -0.021148 2.362233\n H 4.985742 0.047401 0.632978\n H 2.534707 -1.351589 1.813784\n H 4.099696 -2.042383 -0.404883"
  },
  {
    "path": "test/qm7/0671.xyz",
    "content": "16\ncharge = 0\n C 0.942632 0.119046 -0.216437\n C 2.407325 0.028472 0.122612\n C 2.705783 -0.146123 1.587559\n C 3.313222 -0.656433 -0.872016\n C 3.351625 0.835174 -0.708264\n O 4.437086 1.432310 -0.072134\n H 0.420127 -0.799711 0.067134\n H 0.786706 0.272104 -1.287084\n H 0.469897 0.950653 0.314835\n H 2.293756 -1.091863 1.951579\n H 2.256513 0.662335 2.171888\n H 3.778341 -0.136679 1.779870\n H 2.883675 -1.073112 -1.775979\n H 4.155860 -1.206187 -0.467993\n H 2.908588 1.437221 -1.500379\n H 5.199884 1.361592 -0.651792"
  },
  {
    "path": "test/qm7/0672.xyz",
    "content": "16\ncharge = 0\n C 0.881917 0.248583 -0.045272\n C 2.373598 0.122659 0.081566\n C 3.206142 -0.784266 -0.800444\n C 2.612379 -1.629946 -1.891710\n C 3.299428 0.706744 -0.925158\n O 4.413457 1.388819 -0.438835\n H 0.368201 -0.566053 0.472718\n H 0.555554 0.232778 -1.086875\n H 0.536625 1.189788 0.390763\n H 2.750827 0.199366 1.096775\n H 4.048923 -1.233801 -0.283001\n H 2.171855 -2.547923 -1.492331\n H 1.827681 -1.101095 -2.436228\n H 3.375328 -1.919255 -2.619940\n H 2.841148 1.151015 -1.809533\n H 5.151147 1.220966 -1.031495"
  },
  {
    "path": "test/qm7/0674.xyz",
    "content": "12\ncharge = 0\n C 1.032151 -0.037509 0.092192\n C 2.502657 0.109245 0.096743\n C 3.334465 1.180745 0.097329\n C 4.665341 0.663511 0.102759\n C 4.540088 -0.682043 0.105031\n O 3.232406 -1.034154 0.101437\n H 0.562859 0.946017 0.088719\n H 0.684021 -0.581858 0.974556\n H 0.689827 -0.585317 -0.790305\n H 3.034295 2.216759 0.094263\n H 5.588259 1.221182 0.104687\n H 5.248751 -1.493368 0.108989"
  },
  {
    "path": "test/qm7/0675.xyz",
    "content": "16\ncharge = 0\n C 1.053997 -0.067838 0.108512\n C 2.558369 0.019461 0.172228\n C 3.120535 1.167769 0.994666\n C 4.509476 0.647745 1.338332\n C 4.260469 -0.850849 1.506144\n O 3.067214 -1.152655 0.796882\n H 0.641055 0.808939 -0.396463\n H 0.633722 -0.123391 1.115562\n H 0.743552 -0.957466 -0.442527\n H 2.961036 0.082245 -0.852618\n H 2.517901 1.298264 1.899595\n H 3.131727 2.113883 0.450722\n H 4.937937 1.103124 2.232327\n H 5.196426 0.832494 0.508179\n H 4.114860 -1.121060 2.558265\n H 5.085124 -1.455564 1.114304"
  },
  {
    "path": "test/qm7/0676.xyz",
    "content": "14\ncharge = 0\n C 1.014759 -0.127867 0.074861\n C 2.320750 -0.031122 -0.143335\n C 3.202819 1.180707 -0.028575\n C 4.404025 0.790612 -0.883642\n C 4.434711 -0.714077 -0.676296\n O 3.070896 -1.100179 -0.530004\n H 0.450435 0.747074 0.364387\n H 0.497506 -1.072261 -0.028787\n H 3.504248 1.317803 1.015560\n H 2.699963 2.090940 -0.353014\n H 5.332621 1.277463 -0.584394\n H 4.215786 1.021965 -1.934937\n H 4.985119 -0.983931 0.233544\n H 4.853062 -1.271825 -1.515169"
  },
  {
    "path": "test/qm7/0677.xyz",
    "content": "12\ncharge = 0\n C 1.171977 0.136451 0.097618\n C 2.468797 0.021242 -0.146613\n C 3.352705 -1.203868 -0.149496\n C 4.684414 -0.610676 -0.501906\n C 4.519547 0.694427 -0.654954\n O 3.235855 1.125551 -0.458359\n H 0.587129 -0.739551 0.340168\n H 0.679223 1.098432 0.059415\n H 3.009940 -1.943168 -0.880853\n H 3.353321 -1.699432 0.826903\n H 5.611368 -1.150666 -0.611240\n H 5.221534 1.475146 -0.907483"
  },
  {
    "path": "test/qm7/0678.xyz",
    "content": "14\ncharge = 0\n C 1.000576 0.135237 0.053577\n C 2.469136 -0.024258 -0.026494\n C 3.235743 -1.109865 0.029624\n C 4.676784 -0.712464 -0.101430\n C 4.557344 0.815220 -0.247275\n O 3.158740 1.139990 -0.184655\n H 0.515378 -0.831817 0.179393\n H 0.617512 0.609629 -0.854097\n H 0.731447 0.779948 0.894759\n H 2.875645 -2.119870 0.151933\n H 5.160824 -1.168272 -0.971240\n H 5.270786 -0.993428 0.774347\n H 4.941620 1.178544 -1.203025\n H 5.061775 1.356598 0.556103"
  },
  {
    "path": "test/qm7/0679.xyz",
    "content": "16\ncharge = 0\n C 0.988548 -0.114896 0.302824\n C 2.460176 0.053906 0.002631\n C 2.738593 0.075736 -1.483033\n C 3.184915 1.138507 0.825556\n C 3.955545 -0.029501 1.437978\n O 3.236891 -0.986086 0.652175\n H 0.411734 0.714282 -0.115994\n H 0.815764 -0.149795 1.380277\n H 0.618234 -1.046044 -0.133437\n H 2.219013 0.910792 -1.960929\n H 2.394988 -0.852996 -1.945455\n H 3.808790 0.177065 -1.674055\n H 2.547271 1.692631 1.514437\n H 3.778259 1.840925 0.240160\n H 3.805872 -0.188732 2.510795\n H 5.029517 -0.052504 1.225550"
  },
  {
    "path": "test/qm7/0680.xyz",
    "content": "14\ncharge = 0\n C 1.040063 0.050318 0.246087\n C 2.476344 0.088710 -0.206798\n C 2.982229 -1.181128 -0.913938\n C 3.713040 -0.600770 -2.091012\n C 3.441796 0.696889 -2.147614\n O 2.649099 1.168739 -1.155524\n H 0.905164 -0.729326 0.999885\n H 0.380307 -0.166764 -0.597152\n H 0.741954 1.005111 0.683005\n H 3.131332 0.325823 0.640355\n H 2.151294 -1.825082 -1.230650\n H 3.617683 -1.777863 -0.255014\n H 4.302584 -1.153287 -2.806140\n H 3.747510 1.435419 -2.876501"
  },
  {
    "path": "test/qm7/0681.xyz",
    "content": "16\ncharge = 0\n C 0.956520 -0.013009 0.314144\n C 2.383568 0.206097 -0.112776\n C 3.196271 1.265236 0.641806\n C 4.079687 0.089192 1.075569\n C 5.513725 0.087734 0.617020\n O 3.262945 -0.841884 0.339351\n H 0.327751 0.818111 -0.018232\n H 0.884989 -0.091403 1.401776\n H 0.564572 -0.934188 -0.123221\n H 2.437950 0.299601 -1.204505\n H 2.656541 1.769515 1.443695\n H 3.696595 2.006920 0.018740\n H 4.029304 -0.131415 2.149053\n H 5.580317 0.322699 -0.448138\n H 5.965885 -0.893088 0.781402\n H 6.092699 0.829282 1.175127"
  },
  {
    "path": "test/qm7/0682.xyz",
    "content": "12\ncharge = 0\n C 0.937299 -0.004750 -0.095262\n C 2.425102 -0.039420 -0.091346\n C 3.275217 1.016046 -0.089441\n O 4.565612 0.605112 -0.085941\n C 4.542463 -0.744018 -0.085581\n C 3.268409 -1.197340 -0.088764\n H 0.567733 1.021905 -0.096531\n H 0.525841 -0.507495 0.784212\n H 0.530462 -0.508008 -0.976590\n H 3.117607 2.082462 -0.090184\n H 5.501622 -1.235077 -0.082920\n H 2.956622 -2.230527 -0.089253"
  },
  {
    "path": "test/qm7/0683.xyz",
    "content": "16\ncharge = 0\n C 1.006270 0.051718 -0.129320\n C 2.517733 0.080873 -0.036114\n C 3.097989 1.195796 0.828734\n C 4.493817 0.673991 1.128100\n O 4.402401 -0.745350 1.116368\n C 3.128088 -1.138774 0.640546\n H 0.619969 0.956167 -0.605143\n H 0.557909 -0.020659 0.866133\n H 0.658461 -0.803225 -0.715095\n H 2.944028 0.165477 -1.043222\n H 2.512982 1.287415 1.750159\n H 3.105653 2.169393 0.335065\n H 4.874254 0.998560 2.100934\n H 5.209739 0.993968 0.359940\n H 2.495478 -1.461525 1.481791\n H 3.252518 -1.989413 -0.035857"
  },
  {
    "path": "test/qm7/0684.xyz",
    "content": "14\ncharge = 0\n C 0.972684 0.045835 0.260290\n C 2.279984 0.105456 0.057322\n C 3.143990 1.335842 -0.004716\n C 4.396442 0.801937 -0.687498\n O 4.509901 -0.533323 -0.235618\n C 3.200836 -1.065409 -0.192831\n H 0.379767 0.941008 0.409920\n H 0.445475 -0.901956 0.287081\n H 3.387495 1.673323 1.007970\n H 2.670562 2.163005 -0.535649\n H 5.312922 1.327662 -0.417548\n H 4.284409 0.830156 -1.781880\n H 3.161727 -1.820779 0.595460\n H 2.949305 -1.551457 -1.147813"
  },
  {
    "path": "test/qm7/0685.xyz",
    "content": "14\ncharge = 0\n C 1.036071 0.099867 -0.027503\n C 2.518659 0.026627 -0.047415\n C 3.305366 -1.039045 -0.122279\n C 4.737956 -0.627122 -0.111245\n O 4.715418 0.788536 -0.022529\n C 3.379961 1.250091 0.020344\n H 0.585501 -0.891483 -0.084985\n H 0.660802 0.695726 -0.866056\n H 0.678915 0.585873 0.886437\n H 2.980440 -2.070315 -0.183506\n H 5.271944 -0.933005 -1.022575\n H 5.290059 -1.043450 0.743796\n H 3.189665 1.932379 -0.822073\n H 3.208043 1.821520 0.945180"
  },
  {
    "path": "test/qm7/0686.xyz",
    "content": "16\ncharge = 0\n C 0.807439 0.007271 0.201145\n C 2.314674 0.017849 0.064435\n C 2.749736 -0.002075 -1.388441\n C 3.068160 1.063037 0.908462\n O 3.870949 0.054951 1.533794\n C 3.085564 -0.986411 0.941778\n H 0.363731 0.877837 -0.291081\n H 0.501752 0.021728 1.250162\n H 0.378711 -0.886240 -0.262404\n H 2.363340 0.869883 -1.924379\n H 2.378348 -0.897425 -1.895650\n H 3.839400 0.005825 -1.471736\n H 2.444157 1.593897 1.638140\n H 3.675357 1.788361 0.356632\n H 2.470462 -1.503794 1.688496\n H 3.705141 -1.718874 0.413646"
  },
  {
    "path": "test/qm7/0687.xyz",
    "content": "14\ncharge = 0\n C 0.964500 -0.074926 0.012598\n C 2.474187 -0.082978 -0.036665\n C 3.225993 1.027780 0.742740\n C 4.126692 -0.058810 1.312537\n O 5.181999 -0.050523 1.870130\n C 3.215989 -1.162706 0.794231\n H 0.554777 0.797961 -0.502244\n H 0.608427 -0.048981 1.047135\n H 0.546715 -0.967262 -0.460750\n H 2.817973 -0.108930 -1.073862\n H 2.611537 1.476610 1.530445\n H 3.717706 1.826160 0.184573\n H 2.597630 -1.568401 1.602023\n H 3.700274 -1.990885 0.274299"
  },
  {
    "path": "test/qm7/0688.xyz",
    "content": "16\ncharge = 0\n C 0.876685 0.018069 0.191068\n C 2.382430 -0.024994 0.100851\n C 3.201996 1.083807 0.796443\n C 4.217780 0.011894 1.239178\n O 5.287494 -0.159869 0.333500\n C 3.152605 -1.053664 0.958003\n H 0.468312 0.871655 -0.357695\n H 0.550120 0.104325 1.232215\n H 0.427328 -0.888560 -0.224276\n H 2.697346 -0.112940 -0.941911\n H 2.663663 1.500044 1.653155\n H 3.585686 1.904320 0.185173\n H 4.591214 0.081196 2.267771\n H 5.839013 0.626178 0.367898\n H 2.600300 -1.314610 1.864569\n H 3.511325 -1.964952 0.477677"
  },
  {
    "path": "test/qm7/0689.xyz",
    "content": "12\ncharge = 0\n C 1.119788 -0.069595 0.075880\n C 2.585039 0.174061 -0.136116\n C 3.285671 1.210243 0.744266\n C 4.059791 0.012516 1.256864\n O 4.923911 -0.206264 2.036891\n O 3.408689 -0.880767 0.462332\n H 0.539533 0.757320 -0.341047\n H 0.889739 -0.153977 1.140448\n H 0.806262 -0.990444 -0.419272\n H 2.834818 0.250922 -1.196507\n H 2.663538 1.692096 1.498700\n H 3.899933 1.953891 0.238162"
  },
  {
    "path": "test/qm7/0690.xyz",
    "content": "16\ncharge = 0\n C 0.872326 -0.053720 0.089367\n C 2.378741 -0.124351 0.048583\n C 3.192316 0.864854 0.888219\n O 3.985305 -0.191173 1.443912\n C 3.098426 -1.185947 0.896829\n C 3.826846 -2.309253 0.215068\n H 0.502418 0.839143 -0.421925\n H 0.509083 -0.022711 1.120399\n H 0.420873 -0.921748 -0.398947\n H 2.736462 -0.154165 -0.984692\n H 2.601352 1.375894 1.660048\n H 3.801999 1.601480 0.357415\n H 2.445234 -1.581963 1.689316\n H 4.473399 -1.924824 -0.577033\n H 3.113569 -3.013229 -0.223167\n H 4.446251 -2.855588 0.930418"
  },
  {
    "path": "test/qm7/0691.xyz",
    "content": "14\ncharge = 0\n C 1.054327 0.179252 0.175809\n C 2.539013 -0.025183 0.076675\n C 3.142495 -0.785694 -1.067850\n O 2.270188 -1.315458 -2.012686\n C 3.343742 0.687711 -0.976609\n O 4.634851 1.131972 -0.707124\n H 0.573367 -0.670449 0.666589\n H 0.607017 0.278142 -0.813706\n H 0.820321 1.078276 0.752209\n H 3.060758 -0.170412 1.018149\n H 4.013836 -1.394551 -0.835064\n H 2.692818 -1.263900 -2.874273\n H 2.774534 1.288752 -1.685677\n H 4.578944 1.869843 -0.093852"
  },
  {
    "path": "test/qm7/0692.xyz",
    "content": "12\ncharge = 0\n C 0.985550 -0.049856 0.116435\n C 2.495777 0.020667 0.084754\n C 3.216332 1.037579 0.972631\n O 3.884211 -0.037926 1.688511\n C 3.242693 -0.986416 0.947775\n O 3.319924 -2.163476 1.053373\n H 0.544723 0.787802 -0.428086\n H 0.610967 -0.026229 1.142419\n H 0.639197 -0.975392 -0.346678\n H 2.872366 0.004904 -0.940827\n H 2.576492 1.606947 1.648334\n H 3.943867 1.688197 0.487659"
  },
  {
    "path": "test/qm7/0693.xyz",
    "content": "12\ncharge = 0\n C 0.973057 0.051337 -0.066609\n C 2.298291 0.105651 0.075583\n C 3.248895 -1.069078 0.070741\n O 4.564387 -0.520523 0.255521\n C 4.416803 0.815191 0.357766\n C 3.157670 1.257586 0.266096\n H 0.453187 -0.889473 -0.203317\n H 0.371780 0.951867 -0.049698\n H 3.240717 -1.615798 -0.875494\n H 3.057949 -1.770991 0.886330\n H 5.337505 1.363995 0.501574\n H 2.840570 2.286925 0.323806"
  },
  {
    "path": "test/qm7/0694.xyz",
    "content": "14\ncharge = 0\n C 0.922227 0.037766 0.180503\n C 2.394787 0.059001 0.002196\n C 3.216954 -0.969554 -0.167252\n O 4.533578 -0.665793 -0.307262\n C 4.642366 0.766720 -0.225393\n C 3.223185 1.316894 -0.013788\n H 0.534010 -0.982292 0.159127\n H 0.414473 0.606674 -0.606568\n H 0.627008 0.489304 1.134399\n H 2.990089 -2.026761 -0.210648\n H 5.098236 1.119848 -1.153045\n H 5.314962 1.003101 0.602091\n H 2.916572 1.995155 -0.817832\n H 3.130065 1.876436 0.923672"
  },
  {
    "path": "test/qm7/0695.xyz",
    "content": "16\ncharge = 0\n C 0.868220 0.030508 -0.085474\n C 2.363474 0.032123 0.085743\n C 2.786548 0.093333 1.538218\n O 4.179294 0.083276 1.752258\n C 3.187127 -0.758025 -0.884792\n C 3.198666 0.744878 -0.928447\n H 0.412969 -0.837133 0.402727\n H 0.594208 -0.000067 -1.142073\n H 0.421137 0.930733 0.348095\n H 2.300311 -0.726453 2.087702\n H 2.424630 1.030164 1.973783\n H 4.505547 -0.803375 1.582747\n H 2.665997 -1.294113 -1.669090\n H 4.090791 -1.247653 -0.540044\n H 2.693256 1.238446 -1.750115\n H 4.096914 1.236169 -0.575428"
  },
  {
    "path": "test/qm7/0697.xyz",
    "content": "14\ncharge = 0\n C 1.096392 -0.034421 -0.060669\n C 2.592819 -0.030746 0.091906\n C 3.175301 1.150896 0.866917\n O 4.269872 0.601600 1.579533\n C 4.285365 -0.782455 1.316706\n O 3.008611 -1.132723 0.883816\n H 0.772671 0.831155 -0.643313\n H 0.616381 0.004726 0.919420\n H 0.762888 -0.936113 -0.576558\n H 3.077916 -0.097916 -0.894556\n H 2.445850 1.556746 1.577395\n H 3.518414 1.954761 0.208981\n H 4.516923 -1.331661 2.231849\n H 5.035209 -1.002170 0.537744"
  },
  {
    "path": "test/qm7/0698.xyz",
    "content": "12\ncharge = 0\n C 1.083054 -0.159664 0.097993\n C 2.388006 -0.081580 -0.117759\n C 3.287143 1.117777 -0.022241\n O 4.570488 0.633305 -0.355944\n C 4.491818 -0.735469 -0.630996\n O 3.150892 -1.141621 -0.479462\n H 0.532389 0.725252 0.384455\n H 0.550657 -1.094702 -0.006319\n H 3.296586 1.537061 0.989124\n H 2.989854 1.903528 -0.724282\n H 5.116183 -1.300561 0.071837\n H 4.809250 -0.934116 -1.661916"
  },
  {
    "path": "test/qm7/0699.xyz",
    "content": "12\ncharge = 0\n C 1.108228 0.130433 0.095710\n C 2.567892 0.001394 -0.051493\n C 3.388598 -1.036510 -0.097655\n O 4.696787 -0.632476 -0.249174\n C 4.649226 0.782168 -0.298122\n O 3.292103 1.170819 -0.171191\n H 0.649703 -0.854683 0.180735\n H 0.673661 0.645324 -0.766117\n H 0.856390 0.711633 0.987615\n H 3.205151 -2.095231 -0.038414\n H 5.045684 1.133646 -1.259288\n H 5.232696 1.201883 0.531295"
  },
  {
    "path": "test/qm7/0700.xyz",
    "content": "14\ncharge = 0\n C 1.026746 -0.553940 0.064433\n C 2.437586 -0.043964 0.087556\n C 3.068819 0.125614 1.449275\n O 3.174009 -1.085556 2.165905\n C 3.305771 -0.215356 -1.073062\n O 2.712515 1.044751 -0.788516\n H 0.973476 -1.567334 0.470659\n H 0.644180 -0.575825 -0.956394\n H 0.374680 0.092804 0.659428\n H 2.500075 0.876791 2.015138\n H 4.082611 0.510082 1.323299\n H 2.311735 -1.311152 2.521518\n H 2.922598 -0.716485 -1.958920\n H 4.383290 -0.265039 -0.935219"
  },
  {
    "path": "test/qm7/0701.xyz",
    "content": "16\ncharge = 0\n C 0.986838 0.164780 -0.142148\n C 2.478208 0.284117 -0.104712\n O 3.221208 -0.394077 -1.111560\n C 3.303243 1.032535 -1.060618\n C 2.707720 1.756673 -2.234603\n C 4.638294 1.557267 -0.608925\n H 0.682305 -0.820511 0.220244\n H 0.591197 0.287955 -1.149514\n H 0.529376 0.915187 0.508476\n H 2.905326 0.164264 0.893122\n H 1.769830 1.308117 -2.557451\n H 3.402249 1.726744 -3.078693\n H 2.527719 2.806607 -1.988319\n H 5.021110 0.971076 0.227508\n H 4.560728 2.602567 -0.297976\n H 5.363468 1.502997 -1.425730"
  },
  {
    "path": "test/qm7/0702.xyz",
    "content": "14\ncharge = 0\n C 1.162014 -0.186985 0.113251\n C 2.608364 0.124823 -0.099521\n O 3.168972 -0.255052 -1.347516\n C 3.070702 1.130600 -1.066744\n C 4.328250 1.882134 -0.889229\n C 5.535763 1.345440 -0.993873\n H 1.027150 -1.250562 0.326154\n H 0.578957 0.060674 -0.775495\n H 0.768221 0.378604 0.961666\n H 3.271554 -0.063209 0.744688\n H 2.295167 1.644988 -1.636072\n H 4.212563 2.940088 -0.665433\n H 5.655252 0.295306 -1.235787\n H 6.430272 1.938353 -0.847409"
  },
  {
    "path": "test/qm7/0703.xyz",
    "content": "12\ncharge = 0\n C 0.878319 0.040317 -0.046958\n C 2.361580 0.169323 0.084220\n O 3.157762 -0.638552 -0.764023\n C 3.185947 0.770463 -0.973253\n C 4.411124 1.461345 -0.681747\n C 5.426737 2.060595 -0.457631\n H 0.532074 -0.872003 0.444801\n H 0.584933 -0.003623 -1.097091\n H 0.377656 0.889423 0.424763\n H 2.750948 0.247386 1.098425\n H 2.680371 1.095593 -1.880935\n H 6.330959 2.584122 -0.254360"
  },
  {
    "path": "test/qm7/0704.xyz",
    "content": "14\ncharge = 0\n C 1.021227 -0.059759 -0.072497\n C 2.495108 0.143239 0.073460\n O 3.338794 -0.739121 -0.663648\n C 3.335296 0.636824 -1.011395\n C 4.618324 1.377778 -0.758497\n O 4.441235 2.777964 -0.782685\n H 0.692616 -0.927640 0.504498\n H 0.755842 -0.223809 -1.118411\n H 0.478435 0.815145 0.294374\n H 2.849303 0.330835 1.087334\n H 2.849184 0.855505 -1.965098\n H 5.377571 1.055958 -1.484238\n H 4.989640 1.122033 0.236154\n H 4.290554 3.054238 -1.689740"
  },
  {
    "path": "test/qm7/0705.xyz",
    "content": "12\ncharge = 0\n C 0.910264 0.090356 -0.027868\n C 2.385500 0.251774 0.153400\n O 3.230500 -0.673677 -0.493712\n C 3.253357 0.669238 -0.960366\n C 4.491757 1.425769 -0.653399\n O 4.864089 2.379333 -1.279229\n H 0.534790 -0.706484 0.618512\n H 0.673201 -0.162773 -1.062019\n H 0.391482 1.014432 0.237591\n H 2.716544 0.509502 1.160134\n H 2.811031 0.849508 -1.937194\n H 5.052885 1.037232 0.224159"
  },
  {
    "path": "test/qm7/0706.xyz",
    "content": "14\ncharge = 0\n C 1.073355 -0.035801 0.047096\n C 2.568279 -0.152347 -0.012437\n O 3.255201 0.888599 0.709520\n C 4.192435 -0.050971 1.248150\n C 3.300345 -1.218528 0.818298\n O 3.851038 -2.336933 0.197294\n H 0.736858 0.882219 -0.440056\n H 0.729826 -0.021192 1.083727\n H 0.611050 -0.883411 -0.465618\n H 2.913462 -0.176707 -1.059352\n H 4.374636 0.104983 2.314180\n H 5.150606 -0.030237 0.708490\n H 2.679865 -1.592836 1.634758\n H 4.415244 -2.041549 -0.523558"
  },
  {
    "path": "test/qm7/0707.xyz",
    "content": "14\ncharge = 0\n C 0.929782 0.093519 -0.233912\n C 2.420795 -0.024345 -0.149642\n O 2.941620 0.091440 1.148661\n C 3.185256 -0.893098 -1.114248\n C 3.314462 0.608353 -1.165961\n O 4.483547 1.214039 -0.741276\n H 0.440147 -0.751281 0.261033\n H 0.600805 0.106862 -1.275033\n H 0.593481 1.015237 0.246622\n H 2.918017 -0.771311 1.571078\n H 2.636809 -1.408200 -1.894280\n H 4.048242 -1.420879 -0.724391\n H 2.854604 1.132047 -1.997555\n H 4.500034 1.122135 0.220494"
  },
  {
    "path": "test/qm7/0708.xyz",
    "content": "12\ncharge = 0\n C 1.055526 -0.009823 0.199964\n C 2.538948 -0.162163 -0.006067\n O 3.331225 0.885133 0.594903\n C 4.107528 -0.017424 1.392327\n C 3.280975 -1.175693 0.859675\n O 3.215921 -2.347527 1.049058\n H 0.693392 0.882957 -0.313392\n H 0.814739 0.077064 1.261020\n H 0.535389 -0.879288 -0.208173\n H 2.782771 -0.272570 -1.071379\n H 4.020554 0.173764 2.467096\n H 5.165543 -0.042601 1.107479"
  },
  {
    "path": "test/qm7/0709.xyz",
    "content": "12\ncharge = 0\n C 1.017383 -0.008622 -0.175308\n C 2.329572 0.078281 0.045818\n O 3.109009 -1.010134 0.311726\n C 4.456045 -0.599262 0.500779\n C 4.430577 0.879281 0.321769\n C 3.182052 1.256092 0.057120\n H 0.503916 -0.959734 -0.153587\n H 0.451444 0.888352 -0.380979\n H 5.095532 -1.107797 -0.232330\n H 4.789783 -0.903146 1.501416\n H 5.305248 1.509803 0.401589\n H 2.820151 2.257607 -0.124912"
  },
  {
    "path": "test/qm7/0710.xyz",
    "content": "16\ncharge = 0\n C 0.882160 -0.085780 0.015933\n C 2.391501 -0.080578 0.005305\n O 2.888550 -0.166600 -1.320615\n C 3.130096 1.012954 0.816101\n C 4.151849 -0.052172 1.258275\n C 3.143462 -1.137596 0.835418\n H 0.486971 0.789167 -0.511912\n H 0.493436 -0.061600 1.036299\n H 0.503761 -0.982180 -0.481444\n H 2.579987 0.605203 -1.804476\n H 2.523867 1.372887 1.650833\n H 3.496490 1.870235 0.247070\n H 4.465702 -0.038701 2.302426\n H 5.037499 -0.054594 0.622978\n H 2.538580 -1.489325 1.673655\n H 3.514509 -1.994011 0.271664"
  },
  {
    "path": "test/qm7/0711.xyz",
    "content": "14\ncharge = 0\n C 0.898790 0.030881 -0.073995\n C 2.378175 -0.063947 0.244395\n O 2.640843 -1.241625 1.003134\n C 3.376968 -0.931253 2.171538\n C 3.466528 0.558282 2.189413\n C 2.908728 1.048767 1.094410\n H 0.573436 -0.859945 -0.614532\n H 0.696364 0.904385 -0.699288\n H 0.315724 0.113765 0.845589\n H 2.939285 -0.122008 -0.702977\n H 4.371237 -1.401518 2.132052\n H 2.860120 -1.336038 3.051950\n H 3.934372 1.120634 2.987114\n H 2.832231 2.092699 0.818797"
  },
  {
    "path": "test/qm7/0712.xyz",
    "content": "14\ncharge = 0\n C 1.076193 -0.089307 0.048306\n C 2.575155 -0.108860 0.089694\n O 3.069286 0.954354 0.857493\n C 4.375021 0.553961 1.206969\n C 4.235105 -0.957579 1.407320\n O 3.044839 -1.285923 0.712498\n H 0.727832 0.824467 -0.435272\n H 0.680768 -0.134928 1.063837\n H 0.711422 -0.947524 -0.517305\n H 3.004131 -0.049674 -0.927897\n H 4.678487 1.091794 2.104976\n H 5.078596 0.784022 0.395385\n H 4.112493 -1.227081 2.460139\n H 5.086582 -1.509912 0.997268"
  },
  {
    "path": "test/qm7/0713.xyz",
    "content": "12\ncharge = 0\n C 0.842907 0.025760 0.210524\n C 2.257100 0.028666 -0.281405\n O 2.531697 -1.113893 -1.083215\n C 3.384372 -0.645031 -2.054085\n C 3.377039 0.679004 -2.067406\n O 2.519099 1.157822 -1.106068\n H 0.669199 -0.855674 0.829372\n H 0.154534 0.013568 -0.635285\n H 0.659412 0.917325 0.811785\n H 2.985383 0.041057 0.549611\n H 3.883584 -1.366991 -2.677224\n H 3.868283 1.393778 -2.704995"
  },
  {
    "path": "test/qm7/0714.xyz",
    "content": "14\ncharge = 0\n C 0.917115 0.095064 0.193222\n C 2.420757 0.101764 0.052922\n O 2.827066 0.037609 -1.289241\n C 3.135546 1.130022 0.951374\n O 3.504233 0.100501 1.878095\n C 3.148155 -0.918016 0.933344\n H 0.479027 0.979583 -0.282024\n H 0.628754 0.106807 1.246293\n H 0.494373 -0.797267 -0.274901\n H 2.240444 0.585557 -1.817601\n H 2.527261 1.909745 1.420477\n H 4.009928 1.574185 0.462043\n H 2.549441 -1.714278 1.384794\n H 4.026710 -1.342066 0.434891"
  },
  {
    "path": "test/qm7/0715.xyz",
    "content": "16\ncharge = 0\n C 2.582685 1.424443 0.248386\n C 2.472335 -0.085937 0.107215\n C 2.896438 -0.824411 1.346882\n C 3.347634 -2.259355 1.277012\n C 4.333303 -1.184443 1.567084\n O 4.869858 -1.173809 2.852809\n H 2.265217 1.935950 -0.663243\n H 3.612522 1.726015 0.458679\n H 1.957412 1.789276 1.067934\n H 3.085413 -0.424554 -0.735897\n H 1.441161 -0.359360 -0.144195\n H 2.358067 -0.562012 2.253997\n H 3.381886 -2.742927 0.307786\n H 3.090052 -2.905325 2.106757\n H 5.035140 -0.923842 0.775346\n H 5.004776 -0.258899 3.113947"
  },
  {
    "path": "test/qm7/0716.xyz",
    "content": "16\ncharge = 0\n C 3.411543 0.062784 -1.011055\n C 2.458391 -0.069001 0.164902\n C 3.011203 -0.938530 1.263727\n C 2.078101 -1.368091 2.402127\n C 2.491198 -2.786684 2.009374\n O 3.195422 -2.310670 0.855259\n H 2.979570 0.674407 -1.805935\n H 3.644448 -0.919172 -1.427934\n H 4.352825 0.528350 -0.705616\n H 1.504544 -0.493797 -0.166540\n H 2.237745 0.916851 0.592012\n H 3.965191 -0.525769 1.623110\n H 1.029167 -1.138663 2.209665\n H 2.344654 -1.038614 3.405376\n H 1.689827 -3.481326 1.742053\n H 3.166779 -3.277665 2.719284"
  },
  {
    "path": "test/qm7/0717.xyz",
    "content": "14\ncharge = 0\n C 2.514499 1.202503 0.049694\n C 2.179108 -0.034643 0.386987\n C 3.109340 -1.002069 1.018497\n C 2.675077 -1.676276 2.332462\n C 2.965920 -2.979995 1.591598\n O 3.137956 -2.281475 0.350382\n H 1.798577 1.890048 -0.385373\n H 3.524069 1.572635 0.200498\n H 1.167135 -0.397237 0.217467\n H 4.118331 -0.572366 1.070929\n H 1.620212 -1.524421 2.562208\n H 3.275419 -1.453561 3.213171\n H 2.157489 -3.714181 1.539266\n H 3.888688 -3.484561 1.900425"
  },
  {
    "path": "test/qm7/0718.xyz",
    "content": "12\ncharge = 0\n C 1.057399 -0.029423 0.105685\n C 2.251644 0.058586 0.021552\n C 3.691544 0.191515 -0.084902\n C 4.385124 1.234548 0.812350\n C 5.230209 0.050408 1.281846\n O 4.425367 -0.878407 0.538089\n H -0.000702 -0.116999 0.182170\n H 3.966759 0.280197 -1.143565\n H 3.728658 1.650445 1.573946\n H 4.903498 2.036437 0.289982\n H 5.214806 -0.167589 2.352674\n H 6.266806 0.054682 0.928662"
  },
  {
    "path": "test/qm7/0719.xyz",
    "content": "16\ncharge = 0\n C 3.305360 0.592554 -1.247613\n C 2.455219 -0.050557 -0.167568\n C 2.937873 0.140958 1.251876\n C 2.083678 -0.516731 2.299360\n C 4.337430 0.433296 1.557779\n O 3.359955 1.462865 1.583993\n H 2.802593 0.534149 -2.214922\n H 4.272817 0.096451 -1.353447\n H 3.483814 1.646020 -1.023260\n H 2.360284 -1.126784 -0.349711\n H 1.436392 0.352524 -0.215101\n H 2.072506 -1.601655 2.165932\n H 1.052807 -0.158603 2.229339\n H 2.457184 -0.291354 3.298999\n H 5.071198 0.513162 0.760340\n H 4.738170 0.149102 2.528784"
  },
  {
    "path": "test/qm7/0720.xyz",
    "content": "16\ncharge = 0\n C 3.361640 0.034005 -1.158504\n C 2.477334 0.097550 0.076096\n C 3.049987 -0.667062 1.248632\n C 2.161187 -0.848459 2.485283\n O 2.242436 -2.276989 2.399011\n C 3.006838 -2.201062 1.188953\n H 2.921603 0.581719 -1.994543\n H 3.513240 -0.999000 -1.484301\n H 4.347041 0.464550 -0.959681\n H 1.483209 -0.302110 -0.156764\n H 2.325821 1.142924 0.368877\n H 4.044159 -0.286332 1.496832\n H 1.131201 -0.491237 2.362182\n H 2.558415 -0.473959 3.433987\n H 2.453841 -2.609476 0.333298\n H 3.963369 -2.725384 1.278132"
  },
  {
    "path": "test/qm7/0721.xyz",
    "content": "14\ncharge = 0\n C 1.999337 1.242088 -0.249872\n C 2.430580 0.094709 0.256902\n C 3.126922 -0.964849 -0.510107\n C 4.430270 -1.546184 0.068953\n O 3.937276 -2.887034 -0.024032\n C 2.629373 -2.415203 -0.365401\n H 1.495270 1.980254 0.362840\n H 2.136298 1.483478 -1.299535\n H 2.273945 -0.110352 1.315615\n H 3.237191 -0.670789 -1.555407\n H 4.625061 -1.254747 1.108316\n H 5.337025 -1.395963 -0.523592\n H 1.916321 -2.561831 0.455084\n H 2.240531 -2.890287 -1.270353"
  },
  {
    "path": "test/qm7/0722.xyz",
    "content": "12\ncharge = 0\n C 0.859760 0.062334 -0.025657\n C 2.060619 0.062810 -0.041284\n C 3.503004 0.063332 -0.038027\n C 4.245692 1.086159 0.845270\n O 5.068069 0.059268 1.407677\n C 4.246444 -0.964598 0.838691\n H -0.204509 0.061926 -0.015406\n H 3.883978 0.066757 -1.061434\n H 3.603849 1.556900 1.597245\n H 4.830581 1.848150 0.324664\n H 3.604944 -1.440619 1.587629\n H 4.831890 -1.722808 0.313213"
  },
  {
    "path": "test/qm7/0723.xyz",
    "content": "16\ncharge = 0\n C 3.172037 -1.166208 0.417334\n C 2.337616 -0.012827 -0.117952\n C 3.154899 1.225537 -0.334680\n O 2.446431 2.442863 -0.526046\n C 3.237589 2.302693 0.648797\n C 4.423538 3.205945 0.771101\n H 2.564430 -2.063671 0.548700\n H 3.616555 -0.918734 1.384757\n H 3.987302 -1.417640 -0.266560\n H 1.519760 0.224681 0.568831\n H 1.873339 -0.296735 -1.068781\n H 4.007703 1.108036 -1.006630\n H 2.642750 2.182238 1.555461\n H 4.971180 3.252169 -0.171897\n H 5.100159 2.848572 1.551996\n H 4.110502 4.219412 1.034778"
  },
  {
    "path": "test/qm7/0724.xyz",
    "content": "16\ncharge = 0\n C 3.288134 0.551482 -1.315371\n C 2.484031 -0.016532 -0.159474\n C 2.993685 0.279300 1.230645\n O 2.162010 -0.243642 2.231262\n C 4.455056 0.347432 1.554714\n C 3.594834 1.586671 1.602175\n H 2.825896 0.280759 -2.266800\n H 4.310716 0.167501 -1.329762\n H 3.337385 1.642040 -1.277436\n H 2.423681 -1.107827 -0.267088\n H 1.453128 0.350269 -0.208461\n H 2.220499 -1.203100 2.193029\n H 5.181794 0.260355 0.756458\n H 4.761574 -0.076808 2.502712\n H 3.736967 2.337635 0.835598\n H 3.330520 1.970846 2.578901"
  },
  {
    "path": "test/qm7/0725.xyz",
    "content": "16\ncharge = 0\n C 1.163209 0.043030 0.351113\n C 2.678421 0.154159 0.346900\n C 3.298094 -0.303906 -0.966106\n C 4.790734 -0.166959 -0.978630\n C 5.675944 -1.275980 -0.637010\n O 5.497640 -0.874637 -1.985502\n H 0.740331 0.377978 1.300811\n H 0.843263 -0.990229 0.190591\n H 0.721299 0.651057 -0.443037\n H 3.095186 -0.438239 1.168920\n H 2.969932 1.192276 0.543252\n H 2.881778 0.282414 -1.793933\n H 3.040553 -1.349722 -1.164509\n H 5.169874 0.841763 -0.808699\n H 5.239934 -2.239066 -0.379146\n H 6.660589 -1.080648 -0.219025"
  },
  {
    "path": "test/qm7/0726.xyz",
    "content": "14\ncharge = 0\n C 1.176113 0.701160 0.314284\n C 2.101685 0.172717 -0.473195\n C 3.133975 -0.815715 -0.037900\n C 4.534405 -0.321515 -0.283860\n C 5.330930 0.300183 0.766340\n O 5.580193 -1.035419 0.351985\n H 0.450646 1.413042 -0.061874\n H 1.106233 0.435085 1.364624\n H 2.131819 0.468160 -1.520916\n H 3.004002 -1.752343 -0.595222\n H 3.017589 -1.053338 1.022727\n H 4.755748 -0.041953 -1.314455\n H 4.903653 0.405146 1.761071\n H 6.105208 1.018899 0.509880"
  },
  {
    "path": "test/qm7/0727.xyz",
    "content": "12\ncharge = 0\n C 0.925832 0.152637 0.085800\n C 2.123544 0.082928 0.076893\n C 3.573697 -0.023951 0.066068\n C 4.072120 -1.306025 0.684569\n C 5.385338 -1.376772 1.313621\n O 4.200550 -1.325470 2.092090\n H -0.136201 0.219861 0.098479\n H 4.012139 0.821244 0.605612\n H 3.932021 0.032884 -0.968527\n H 3.650148 -2.216734 0.263182\n H 6.005263 -0.483637 1.353244\n H 5.921968 -2.321684 1.340369"
  },
  {
    "path": "test/qm7/0728.xyz",
    "content": "14\ncharge = 0\n C 0.989995 0.075397 -0.002757\n C 2.465031 -0.114687 0.066440\n C 3.166876 -0.926963 -0.714468\n C 4.633886 -1.096608 -0.648948\n C 5.373897 -1.122058 0.607763\n O 5.122094 -2.321844 -0.102256\n H 0.518323 -0.176774 0.952232\n H 0.541638 -0.544908 -0.780723\n H 0.738480 1.120618 -0.208680\n H 2.993687 0.468594 0.818644\n H 2.657672 -1.508297 -1.481731\n H 5.179591 -0.791975 -1.542831\n H 4.833339 -1.018293 1.544970\n H 6.412802 -0.801002 0.626721"
  },
  {
    "path": "test/qm7/0729.xyz",
    "content": "14\ncharge = 0\n C 0.935842 0.030719 -0.182061\n C 2.429000 0.113559 -0.178523\n C 3.217019 -0.761404 0.435581\n C 2.992003 1.264843 -0.927181\n C 3.602210 2.409776 -0.242957\n O 4.392204 1.450171 -0.920524\n H 0.489477 0.936241 0.242010\n H 0.586000 -0.826645 0.393273\n H 0.550637 -0.061450 -1.202974\n H 2.802888 -1.595906 0.989813\n H 4.294903 -0.661423 0.393022\n H 2.522664 1.462373 -1.892219\n H 3.674486 2.384352 0.841523\n H 3.570755 3.396085 -0.700263"
  },
  {
    "path": "test/qm7/0730.xyz",
    "content": "16\ncharge = 0\n C 0.875523 0.119693 0.146078\n C 2.380817 0.045631 -0.090914\n C 3.087398 1.264078 0.483049\n C 2.902311 -1.263953 0.449918\n C 4.205359 -1.455263 1.077839\n O 3.022815 -1.394394 1.860090\n H 0.452859 1.021634 -0.302473\n H 0.659224 0.140347 1.217438\n H 0.359636 -0.743205 -0.283305\n H 2.555818 0.016792 -1.174638\n H 3.040035 1.257146 1.574842\n H 2.607465 2.180284 0.132327\n H 4.136887 1.307522 0.184391\n H 2.454633 -2.141361 -0.019981\n H 4.880524 -0.612713 1.197493\n H 4.682594 -2.431658 1.033745"
  },
  {
    "path": "test/qm7/0731.xyz",
    "content": "12\ncharge = 0\n C 0.936948 0.070290 0.087997\n C 2.385150 0.019308 0.072846\n C 3.587028 -0.017166 0.049338\n C 5.022239 -0.061481 0.063325\n C 5.787045 -0.664946 -1.032814\n O 5.721003 0.737708 -0.888260\n H 0.572194 0.855113 -0.579340\n H 0.563347 0.283056 1.092568\n H 0.505262 -0.878467 -0.240354\n H 5.476294 -0.060828 1.052255\n H 5.245237 -1.073042 -1.881640\n H 6.753144 -1.115746 -0.817902"
  },
  {
    "path": "test/qm7/0732.xyz",
    "content": "18\ncharge = 0\n C 1.024210 -0.055033 -0.046058\n C 2.542839 -0.019629 -0.061645\n C 3.103603 1.182465 -0.805747\n C 4.623135 1.223026 -0.831388\n C 5.169076 2.432178 -1.565608\n O 6.579260 2.447006 -1.645331\n H 0.648259 -0.927578 0.493102\n H 0.620104 -0.093272 -1.061634\n H 0.613440 0.835996 0.437259\n H 2.928010 -0.937667 -0.520073\n H 2.921354 -0.014598 0.967118\n H 2.719043 2.101986 -0.346521\n H 2.723175 1.178220 -1.834897\n H 5.017112 0.317939 -1.306327\n H 5.004777 1.225985 0.198706\n H 4.792869 3.354504 -1.098354\n H 4.815945 2.431810 -2.600500\n H 6.929879 2.444342 -0.751090"
  },
  {
    "path": "test/qm7/0733.xyz",
    "content": "12\ncharge = 0\n C 1.066197 0.251114 0.193792\n C 2.391467 0.165400 0.070149\n C 3.082517 -1.074344 -0.186952\n C 4.411380 -1.200394 -0.317386\n C 5.017170 -2.501474 -0.577314\n O 6.201571 -2.692398 -0.706239\n H 0.573321 1.195915 0.386932\n H 0.434603 -0.626891 0.104605\n H 3.002521 1.059455 0.163624\n H 2.466043 -1.968208 -0.279953\n H 5.080895 -0.349132 -0.235649\n H 4.292635 -3.342432 -0.652799"
  },
  {
    "path": "test/qm7/0734.xyz",
    "content": "12\ncharge = 0\n C 2.195371 -0.553632 0.487920\n C 3.349931 -0.113076 -0.003268\n C 3.542784 0.924513 -1.019302\n C 2.581255 1.618094 -1.636044\n C 4.957410 1.220474 -1.386816\n O 5.305011 2.036509 -2.197855\n H 2.172865 -1.330519 1.241913\n H 1.237206 -0.162962 0.162715\n H 4.268937 -0.556981 0.375493\n H 1.528772 1.466540 -1.428877\n H 2.855201 2.363358 -2.373623\n H 5.712456 0.612984 -0.842055"
  },
  {
    "path": "test/qm7/0735.xyz",
    "content": "10\ncharge = 0\n C 0.931490 -0.215706 -0.089350\n C 2.240634 0.008217 0.034081\n C 2.960079 0.900126 -0.793428\n C 3.620706 1.650659 -1.473762\n C 4.344792 2.558578 -2.318227\n O 5.526876 2.776392 -2.225132\n H 0.423235 -0.909199 0.569167\n H 0.341570 0.286146 -0.846880\n H 2.812762 -0.506403 0.801333\n H 3.725655 3.061790 -3.085393"
  },
  {
    "path": "test/qm7/0736.xyz",
    "content": "14\ncharge = 0\n C 2.768873 1.151961 0.776777\n C 2.357060 0.077498 0.117032\n C 3.210532 -0.939660 -0.567104\n C 4.701226 -0.698210 -0.485974\n C 5.529571 -1.735347 -1.181528\n O 5.092585 -2.690268 -1.763544\n H 2.059974 1.828814 1.238793\n H 3.818599 1.402446 0.884869\n H 1.286910 -0.108773 0.050528\n H 2.911688 -1.007340 -1.619705\n H 2.981798 -1.931061 -0.158860\n H 5.050738 -0.654981 0.554760\n H 4.980219 0.274170 -0.914678\n H 6.627427 -1.565460 -1.126264"
  },
  {
    "path": "test/qm7/0737.xyz",
    "content": "16\ncharge = 0\n C 0.499345 -0.389621 0.096170\n C 1.949340 -0.135832 -0.136540\n C 2.946081 -0.861944 0.361480\n C 4.396084 -0.619039 0.099903\n C 4.984838 -1.689735 -0.813380\n O 4.381291 -1.694386 -2.084897\n H 0.026931 0.463514 0.593528\n H 0.341931 -1.274779 0.715509\n H -0.034676 -0.533107 -0.848422\n H 2.198164 0.729037 -0.751074\n H 2.703671 -1.727406 0.979485\n H 4.956490 -0.619563 1.042114\n H 4.535169 0.359972 -0.368341\n H 4.895955 -2.675344 -0.331758\n H 6.048233 -1.499299 -0.976189\n H 3.427864 -1.664660 -1.947099"
  },
  {
    "path": "test/qm7/0739.xyz",
    "content": "14\ncharge = 0\n C 0.917827 -0.233809 0.124716\n C 2.383313 -0.089986 -0.057114\n C 3.045494 0.823788 -0.779397\n C 2.460855 1.932549 -1.586291\n C 4.512698 0.716540 -0.771975\n O 5.255352 1.456881 -1.367493\n H 0.658745 -0.169578 1.186588\n H 0.588729 -1.222732 -0.210780\n H 0.343903 0.518922 -0.413845\n H 2.993922 -0.825339 0.466873\n H 1.372934 1.951891 -1.546911\n H 2.773457 1.844269 -2.629800\n H 2.842569 2.894924 -1.236201\n H 4.912293 -0.121621 -0.159873"
  },
  {
    "path": "test/qm7/0740.xyz",
    "content": "16\ncharge = 0\n C 0.809951 0.151094 -0.077993\n C 2.297194 0.207098 -0.138665\n C 3.086292 -0.768075 -0.569961\n C 4.580461 -0.698477 -0.625942\n C 5.230458 -1.794682 0.201720\n O 5.051312 -0.731868 -1.968641\n H 0.450647 0.297375 0.945641\n H 0.429968 -0.806400 -0.439304\n H 0.362997 0.946940 -0.682295\n H 2.760798 1.132789 0.201243\n H 2.640537 -1.703190 -0.915350\n H 4.900300 0.277236 -0.248252\n H 4.916174 -2.782298 -0.152650\n H 4.946119 -1.713015 1.253187\n H 6.317631 -1.732242 0.123144\n H 4.803442 -1.578974 -2.350872"
  },
  {
    "path": "test/qm7/0741.xyz",
    "content": "14\ncharge = 0\n C 0.829690 -0.024991 -0.177398\n C 2.305670 -0.123636 -0.041017\n C 3.127639 -0.615357 -0.967804\n C 4.593826 -0.715681 -0.837629\n C 5.258802 -0.235307 0.428162\n O 5.247248 -1.181459 -1.746802\n H 0.500615 1.014399 -0.077132\n H 0.329367 -0.584802 0.619448\n H 0.485955 -0.407150 -1.139260\n H 2.725315 0.239156 0.895031\n H 2.740924 -0.985922 -1.913611\n H 4.884166 -0.782659 1.296931\n H 5.056198 0.825546 0.596241\n H 6.332395 -0.388838 0.339360"
  },
  {
    "path": "test/qm7/0742.xyz",
    "content": "14\ncharge = 0\n C 0.759556 0.030994 0.010944\n C 2.245988 -0.033654 0.070550\n C 3.022409 0.831738 0.712785\n C 4.518060 0.774224 0.751425\n C 5.107817 1.893391 -0.071057\n O 5.790495 2.777654 0.364382\n H 0.410964 0.102008 -1.024178\n H 0.373470 0.891048 0.560966\n H 0.310217 -0.874630 0.430338\n H 2.716323 -0.867415 -0.449990\n H 2.563512 1.667856 1.237734\n H 4.860822 -0.172860 0.318937\n H 4.903154 0.860396 1.770458\n H 4.842622 1.856759 -1.150784"
  },
  {
    "path": "test/qm7/0743.xyz",
    "content": "16\ncharge = 0\n C 0.732525 -0.336915 -0.099940\n C 2.183111 -0.274651 0.262068\n C 2.659545 -0.824920 1.377911\n C 3.076074 0.487921 -0.673811\n C 2.980365 1.994374 -0.437407\n O 3.409587 2.360279 0.850576\n H 0.142210 -0.827848 0.674504\n H 0.597155 -0.887210 -1.036998\n H 0.319655 0.663252 -0.264819\n H 2.011859 -1.344982 2.075745\n H 3.718052 -0.794610 1.614030\n H 2.801427 0.279069 -1.713943\n H 4.116514 0.183962 -0.533516\n H 1.952626 2.340188 -0.622556\n H 3.630918 2.517268 -1.142229\n H 2.992887 1.754724 1.475065"
  },
  {
    "path": "test/qm7/0744.xyz",
    "content": "14\ncharge = 0\n C 1.062582 -0.127745 -0.066187\n C 2.550211 -0.001292 -0.083759\n C 3.242680 0.321835 -1.175885\n C 3.236511 -0.262053 1.216845\n C 4.738132 -0.159677 1.302943\n O 2.579095 -0.553735 2.191404\n H 0.640247 0.077528 -1.050158\n H 0.626438 0.560298 0.661738\n H 0.765292 -1.130499 0.249410\n H 2.744907 0.511321 -2.120760\n H 4.322147 0.408911 -1.169483\n H 5.078017 0.843439 1.034520\n H 5.218213 -0.863142 0.618490\n H 5.042029 -0.383508 2.323493"
  },
  {
    "path": "test/qm7/0745.xyz",
    "content": "14\ncharge = 0\n C 0.967629 -0.026861 -0.111680\n C 2.437787 -0.276743 -0.222009\n C 2.946189 -1.319113 -0.871961\n C 3.323070 0.711957 0.492129\n C 3.300040 0.433908 1.975246\n O 2.814971 1.155629 2.800751\n H 0.390441 -0.818647 -0.589847\n H 0.703224 0.926277 -0.581045\n H 0.656744 0.047986 0.935212\n H 2.305588 -2.045149 -1.360245\n H 4.016612 -1.476635 -0.946283\n H 2.990360 1.739888 0.328532\n H 4.355365 0.602841 0.145642\n H 3.757680 -0.537358 2.264868"
  },
  {
    "path": "test/qm7/0746.xyz",
    "content": "14\ncharge = 0\n C 0.829131 0.256321 -0.121318\n C 2.322208 -0.000017 -0.224172\n C 2.661782 -1.459114 -0.319093\n C 3.575891 -2.080055 0.412954\n C 2.941062 0.701982 -1.417773\n O 2.330343 1.322144 -2.241838\n H 0.421884 -0.211950 0.776172\n H 0.307420 -0.149411 -0.990280\n H 0.619905 1.326522 -0.087884\n H 2.847369 0.407096 0.651443\n H 2.107925 -2.017699 -1.071845\n H 4.144709 -1.557706 1.176128\n H 3.782845 -3.135836 0.282380\n H 4.044826 0.589822 -1.487085"
  },
  {
    "path": "test/qm7/0747.xyz",
    "content": "18\ncharge = 0\n C 0.790417 -0.608655 0.239013\n C 2.205518 -0.245534 -0.189894\n C 2.547545 -0.913013 -1.516724\n C 2.372025 1.272067 -0.237427\n C 3.791481 1.752992 -0.474336\n O 3.919331 3.155722 -0.350786\n H 0.666592 -1.691511 0.321496\n H 0.059494 -0.246589 -0.491196\n H 0.540573 -0.166105 1.206633\n H 2.896878 -0.630614 0.572017\n H 1.908911 -0.526999 -2.318315\n H 2.389331 -1.993128 -1.461361\n H 3.586505 -0.748510 -1.809441\n H 2.029084 1.704128 0.708808\n H 1.715991 1.677312 -1.021415\n H 4.159387 1.418442 -1.453214\n H 4.458337 1.329763 0.282461\n H 3.343628 3.567212 -1.000310"
  },
  {
    "path": "test/qm7/0748.xyz",
    "content": "16\ncharge = 0\n C 0.990015 0.015197 0.008495\n C 2.480946 -0.021664 -0.128806\n C 2.979560 -0.947591 -1.194353\n C 3.256342 0.717844 0.668267\n C 4.743640 0.817053 0.669149\n O 5.184891 2.153625 0.483000\n H 0.595716 -0.980440 0.239438\n H 0.520025 0.324113 -0.931528\n H 0.671561 0.700420 0.794972\n H 2.492246 -0.723717 -2.148976\n H 2.719113 -1.983253 -0.950907\n H 4.057315 -0.900895 -1.341728\n H 2.768931 1.353845 1.405447\n H 5.195678 0.151231 -0.074734\n H 5.139208 0.521064 1.645610\n H 4.749014 2.493389 -0.303268"
  },
  {
    "path": "test/qm7/0749.xyz",
    "content": "14\ncharge = 0\n C 0.975358 0.042614 -0.082752\n C 2.466955 -0.035902 -0.080820\n C 3.070599 -0.386263 -1.402560\n C 3.157904 0.199119 1.046656\n C 4.607578 0.157587 1.193083\n O 5.175034 0.379705 2.237744\n H 0.543022 -0.913491 -0.396865\n H 0.633195 0.789455 -0.807232\n H 0.576746 0.300145 0.898366\n H 2.679626 -1.350275 -1.744274\n H 4.156457 -0.442031 -1.394364\n H 2.770118 0.351316 -2.153987\n H 2.623590 0.447358 1.959612\n H 5.198208 -0.091026 0.289193"
  },
  {
    "path": "test/qm7/0750.xyz",
    "content": "18\ncharge = 0\n C 1.048832 0.094272 -0.005526\n C 2.573077 0.080875 -0.064220\n C 3.050307 -1.229817 -0.684952\n C 3.075057 1.260065 -0.891121\n C 3.093972 0.197619 1.371865\n O 4.500355 0.208170 1.487564\n H 0.621115 0.031566 -1.009612\n H 0.680445 1.015356 0.455672\n H 0.663864 -0.749880 0.574331\n H 2.636200 -1.356317 -1.688673\n H 2.736877 -2.091398 -0.086494\n H 4.139487 -1.255508 -0.784316\n H 2.748784 1.173773 -1.931241\n H 4.165566 1.308907 -0.875112\n H 2.690889 2.204958 -0.496320\n H 2.659364 -0.610740 1.978520\n H 2.754527 1.144765 1.801268\n H 4.828694 -0.668555 1.275277"
  },
  {
    "path": "test/qm7/0751.xyz",
    "content": "16\ncharge = 0\n C 0.904136 -0.031448 0.035010\n C 2.433513 -0.014002 -0.035830\n C 2.915931 0.332120 -1.433982\n C 2.981001 0.971747 0.999962\n C 2.909111 -1.391129 0.372237\n O 3.576380 -2.131600 -0.294205\n H 0.511318 0.968172 -0.167526\n H 0.552445 -0.333037 1.025861\n H 0.480604 -0.718546 -0.701489\n H 2.567571 1.327911 -1.719478\n H 2.544340 -0.387220 -2.165974\n H 4.006055 0.318848 -1.486834\n H 2.593782 1.974076 0.800050\n H 4.072263 1.016365 0.967254\n H 2.680390 0.694809 2.014540\n H 2.580271 -1.693455 1.394444"
  },
  {
    "path": "test/qm7/0752.xyz",
    "content": "18\ncharge = 0\n C 1.014069 -0.048152 0.095111\n C 2.528448 0.072208 0.000489\n C 3.005493 -0.234179 -1.413448\n C 2.990502 1.448479 0.500495\n C 4.492754 1.559805 0.682642\n O 2.497233 2.502852 -0.311390\n H 0.673819 -1.028988 -0.246461\n H 0.531362 0.713821 -0.521545\n H 0.668154 0.087906 1.123310\n H 2.976077 -0.666285 0.678399\n H 2.564458 0.459786 -2.135893\n H 2.697911 -1.238977 -1.711739\n H 4.092753 -0.184689 -1.508207\n H 2.513985 1.615432 1.472947\n H 5.021885 1.454287 -0.269595\n H 4.866453 0.786099 1.358022\n H 4.747366 2.535211 1.101063\n H 2.990579 2.499294 -1.136400"
  },
  {
    "path": "test/qm7/0753.xyz",
    "content": "16\ncharge = 0\n C 1.024771 0.066181 -0.133716\n C 2.528007 -0.074392 0.111240\n C 2.839595 -0.360298 1.567692\n C 3.125367 -1.127493 -0.808008\n C 2.955382 -0.923086 -2.293768\n O 3.704593 -2.094686 -0.378566\n H 0.610984 0.843258 0.512344\n H 0.507326 -0.868992 0.097673\n H 0.795689 0.335682 -1.166348\n H 2.999823 0.874588 -0.181598\n H 2.381326 -1.299812 1.883556\n H 2.456133 0.440940 2.203618\n H 3.913506 -0.453114 1.733395\n H 3.002079 0.131400 -2.573227\n H 1.973343 -1.298307 -2.597342\n H 3.715956 -1.491890 -2.826454"
  },
  {
    "path": "test/qm7/0754.xyz",
    "content": "16\ncharge = 0\n C 0.992327 0.208894 0.069370\n C 2.476594 -0.121321 0.151440\n C 2.936591 -0.237194 1.597012\n C 2.798488 -1.402637 -0.621989\n C 2.566441 -1.259540 -2.095404\n O 1.918737 -2.008703 -2.773528\n H 0.769603 1.141686 0.592771\n H 0.394862 -0.583948 0.529645\n H 0.654007 0.316388 -0.964479\n H 3.036828 0.698872 -0.317498\n H 2.419498 -1.057246 2.104407\n H 2.724103 0.680897 2.150156\n H 4.010644 -0.428963 1.661744\n H 2.217426 -2.251280 -0.250689\n H 3.863377 -1.640122 -0.492788\n H 3.058264 -0.370983 -2.555650"
  },
  {
    "path": "test/qm7/0755.xyz",
    "content": "14\ncharge = 0\n C 0.923665 -0.066537 0.052195\n C 2.374696 -0.087603 0.064234\n C 3.576987 -0.106726 0.085908\n C 5.029964 -0.132827 0.066224\n C 5.589183 -0.232855 -1.352574\n O 6.995680 -0.307580 -1.367086\n H 0.545304 0.424421 -0.847942\n H 0.532419 0.474410 0.917577\n H 0.515202 -1.079922 0.077858\n H 5.403330 -0.980909 0.649275\n H 5.420828 0.773550 0.545234\n H 5.221726 0.609099 -1.952772\n H 5.229263 -1.150243 -1.821616\n H 7.350562 0.529904 -1.058605"
  },
  {
    "path": "test/qm7/0756.xyz",
    "content": "14\ncharge = 0\n C 1.128779 -0.030475 -0.394279\n C 2.540241 -0.129909 -0.076707\n C 3.713353 -0.209763 0.170983\n C 5.127880 -0.311504 0.511308\n C 5.477805 0.562993 1.708248\n O 5.886740 0.047578 -0.634363\n H 0.987591 0.400849 -1.388444\n H 0.606554 0.605888 0.324478\n H 0.652042 -1.013806 -0.384487\n H 5.331661 -1.361856 0.771393\n H 5.282933 1.610428 1.473400\n H 4.885173 0.280546 2.580245\n H 6.535609 0.448510 1.963270\n H 6.815838 -0.021188 -0.397046"
  },
  {
    "path": "test/qm7/0758.xyz",
    "content": "12\ncharge = 0\n C 0.925212 -0.007049 -0.069960\n C 2.375187 0.025132 -0.091613\n C 3.576503 0.066425 -0.104401\n C 5.026999 0.075550 -0.156484\n C 5.585573 -1.118711 -0.905952\n O 6.544081 -1.063103 -1.620266\n H 0.515800 1.002607 0.014486\n H 0.557540 -0.590985 0.777274\n H 0.529559 -0.453933 -0.985214\n H 5.439292 0.024163 0.861275\n H 5.420115 0.986292 -0.615191\n H 5.043150 -2.071690 -0.733754"
  },
  {
    "path": "test/qm7/0759.xyz",
    "content": "16\ncharge = 0\n C 2.110627 1.504659 -0.128475\n C 2.881365 0.192788 -0.237280\n C 3.131801 -0.436126 1.092544\n C 4.326191 -0.692959 1.614809\n C 4.539588 -1.318465 2.951744\n O 5.269568 -2.530585 2.869800\n H 1.911772 1.926712 -1.116096\n H 2.673630 2.241200 0.449222\n H 1.149280 1.356211 0.370449\n H 3.834011 0.357608 -0.749193\n H 2.306598 -0.503685 -0.860202\n H 2.245657 -0.678895 1.681366\n H 5.226682 -0.463208 1.046519\n H 3.572803 -1.468146 3.452073\n H 5.141619 -0.665152 3.590198\n H 4.817707 -3.097467 2.238720"
  },
  {
    "path": "test/qm7/0760.xyz",
    "content": "14\ncharge = 0\n C 0.834982 0.027739 -0.506280\n C 2.276035 -0.001451 -0.003963\n C 2.363623 0.156728 1.471464\n C 2.927964 -0.701136 2.323098\n C 2.939319 -0.428643 3.758748\n O 3.429223 -1.149974 4.591548\n H 0.803359 -0.055201 -1.594272\n H 0.337977 0.960149 -0.227063\n H 0.257154 -0.797854 -0.085689\n H 2.831003 0.820162 -0.474043\n H 2.767767 -0.929287 -0.307853\n H 1.910190 1.058842 1.885887\n H 3.396563 -1.623150 1.990583\n H 2.446544 0.525887 4.050037"
  },
  {
    "path": "test/qm7/0761.xyz",
    "content": "16\ncharge = 0\n C 0.971213 0.097492 0.129120\n C 2.462573 -0.147727 0.009350\n C 2.876865 -1.523397 -0.421827\n C 2.036319 -2.533188 -0.627909\n C 4.353319 -1.713750 -0.632590\n O 4.868242 -0.888193 -1.663139\n H 0.775906 1.126116 0.438741\n H 0.512190 -0.563213 0.868775\n H 0.462312 -0.064710 -0.824395\n H 2.951047 0.060412 0.970860\n H 2.908708 0.569478 -0.688686\n H 0.965911 -2.434807 -0.490893\n H 2.402115 -3.507063 -0.936644\n H 4.567592 -2.771673 -0.829206\n H 4.903768 -1.424525 0.268172\n H 4.402831 -1.112941 -2.473730"
  },
  {
    "path": "test/qm7/0762.xyz",
    "content": "14\ncharge = 0\n C 1.034403 0.238272 0.086928\n C 2.504812 -0.171374 0.063267\n C 2.720509 -1.502460 -0.584264\n C 2.985789 -2.635707 0.066718\n C 2.639034 -1.582444 -2.057178\n O 2.452814 -0.639355 -2.782947\n H 0.917783 1.218840 0.553309\n H 0.437186 -0.479700 0.654028\n H 0.630219 0.297335 -0.924751\n H 2.902586 -0.198024 1.081080\n H 3.073388 0.579851 -0.493033\n H 3.083895 -2.672704 1.146086\n H 3.116460 -3.568413 -0.473753\n H 2.776011 -2.604527 -2.471480"
  },
  {
    "path": "test/qm7/0763.xyz",
    "content": "18\ncharge = 0\n C 3.262090 1.105631 0.305523\n C 2.789752 0.005116 -0.632499\n C 3.220023 -1.410228 -0.247343\n C 2.460986 -2.451534 -1.056027\n C 4.723786 -1.600436 -0.403585\n O 5.180196 -2.868414 0.024085\n H 2.853121 2.073870 0.007745\n H 4.349553 1.204892 0.317244\n H 2.936050 0.912487 1.331748\n H 3.133481 0.213298 -1.653708\n H 1.695696 0.025488 -0.678977\n H 2.980131 -1.553971 0.817765\n H 2.611253 -2.287021 -2.128060\n H 1.387319 -2.399290 -0.858905\n H 2.806677 -3.459744 -0.822997\n H 5.267549 -0.803086 0.118403\n H 4.988923 -1.533828 -1.463853\n H 5.025614 -2.938628 0.969542"
  },
  {
    "path": "test/qm7/0764.xyz",
    "content": "18\ncharge = 0\n C 3.821988 0.443569 -0.627652\n C 3.038772 -0.547925 0.215859\n C 2.549888 -1.791899 -0.525122\n C 1.758126 -2.677536 0.428715\n C 3.697255 -2.578758 -1.146095\n O 1.685336 -1.309388 -1.553210\n H 4.033618 1.349089 -0.054472\n H 3.253878 0.729474 -1.514308\n H 4.780938 0.035879 -0.955624\n H 2.153292 -0.053259 0.627933\n H 3.640585 -0.874857 1.070189\n H 1.360405 -3.552015 -0.095888\n H 0.918561 -2.121334 0.850837\n H 2.384286 -3.038673 1.248420\n H 3.317651 -3.478811 -1.640007\n H 4.220256 -1.979466 -1.892356\n H 4.416470 -2.896906 -0.387038\n H 1.362686 -2.065395 -2.051290"
  },
  {
    "path": "test/qm7/0765.xyz",
    "content": "16\ncharge = 0\n C 3.059782 1.341567 0.312718\n C 2.641733 -0.041162 -0.159228\n C 3.160997 -1.176384 0.724598\n C 2.600490 -2.526596 0.284232\n C 4.661901 -1.235016 0.646386\n O 5.417537 -1.151854 1.574369\n H 2.656231 2.118306 -0.340110\n H 4.147161 1.453175 0.327512\n H 2.699606 1.535920 1.326251\n H 2.985352 -0.207296 -1.187892\n H 1.549536 -0.109382 -0.193707\n H 2.897755 -0.984150 1.769339\n H 2.910423 -2.766267 -0.737496\n H 1.508559 -2.506376 0.302468\n H 2.937016 -3.333639 0.938220\n H 5.054302 -1.379637 -0.389169"
  },
  {
    "path": "test/qm7/0766.xyz",
    "content": "14\ncharge = 0\n C 0.931142 -0.140968 -0.145792\n C 2.429225 0.100984 0.018785\n C 2.905871 1.277333 -0.691293\n C 3.296597 2.248383 -1.285673\n C 3.741172 3.446684 -1.986601\n O 3.945287 4.557415 -1.136436\n H 0.626549 -1.034789 0.402578\n H 0.673118 -0.278745 -1.197151\n H 0.356623 0.706148 0.232857\n H 2.988592 -0.772732 -0.332740\n H 2.675449 0.207977 1.080732\n H 3.019958 3.685805 -2.780852\n H 4.701710 3.258541 -2.473434\n H 3.173397 4.638363 -0.569891"
  },
  {
    "path": "test/qm7/0767.xyz",
    "content": "12\ncharge = 0\n C 0.905701 0.151608 0.067017\n C 2.423424 0.004577 0.001948\n C 2.946312 -1.013545 0.891574\n C 3.386936 -1.859738 1.630146\n C 3.853720 -2.879485 2.528790\n O 5.009947 -3.188651 2.668994\n H 0.572351 0.929580 -0.622044\n H 0.584193 0.423419 1.073455\n H 0.412557 -0.782674 -0.205157\n H 2.909508 0.955434 0.246916\n H 2.739646 -0.237808 -1.018699\n H 3.052605 -3.381417 3.105363"
  },
  {
    "path": "test/qm7/0768.xyz",
    "content": "18\ncharge = 0\n C 1.197172 -0.134386 -0.137319\n C 2.713995 -0.054815 -0.105575\n C 3.238056 0.804352 1.033168\n C 4.756880 0.854347 1.120181\n C 5.239787 1.812234 2.192898\n O 5.311840 -0.439161 1.307324\n H 0.845984 -0.751606 -0.967448\n H 0.748781 0.857224 -0.248731\n H 0.804971 -0.569076 0.786742\n H 3.081033 0.350658 -1.055633\n H 3.141700 -1.057648 -0.019923\n H 2.846532 0.430941 1.990651\n H 2.856284 1.827442 0.930660\n H 5.152501 1.176689 0.150261\n H 4.854763 1.516619 3.175122\n H 4.899136 2.831807 1.996705\n H 6.330223 1.813615 2.239609\n H 5.038561 -0.753725 2.174499"
  },
  {
    "path": "test/qm7/0769.xyz",
    "content": "16\ncharge = 0\n C 1.207761 -0.066081 0.451124\n C 2.693164 -0.216879 0.171555\n C 3.272348 0.981836 -0.552842\n C 4.750061 0.877799 -0.853417\n C 5.368600 2.048595 -1.573662\n O 5.401766 -0.086395 -0.536353\n H 0.812489 -0.940283 0.972958\n H 0.637184 0.051652 -0.474804\n H 1.005769 0.809859 1.074574\n H 2.877349 -1.115666 -0.423284\n H 3.241093 -0.367409 1.105733\n H 3.113755 1.903264 0.023466\n H 2.750533 1.156042 -1.503458\n H 4.869459 2.209454 -2.533435\n H 6.429379 1.867476 -1.737143\n H 5.236101 2.964643 -0.991012"
  },
  {
    "path": "test/qm7/0770.xyz",
    "content": "16\ncharge = 0\n C 0.977248 -0.000874 0.125823\n C 2.495775 0.041995 0.111766\n C 3.044745 1.381181 -0.354474\n C 4.559257 1.425289 -0.368999\n C 5.150867 2.725184 -0.821466\n O 4.520565 3.689783 -1.157846\n H 0.605934 -0.970926 0.463604\n H 0.568840 0.182696 -0.871715\n H 0.567880 0.762689 0.792882\n H 2.879336 -0.753892 -0.537497\n H 2.878377 -0.178032 1.115410\n H 2.668662 2.183101 0.288599\n H 2.669570 1.609816 -1.356986\n H 4.980241 0.641941 -1.015303\n H 4.979325 1.213165 0.624538\n H 6.263990 2.751565 -0.830127"
  },
  {
    "path": "test/qm7/0771.xyz",
    "content": "18\ncharge = 0\n C 0.875077 0.731590 0.135442\n C 2.340106 0.330421 0.175416\n C 2.668813 -0.797731 -0.789773\n C 4.125658 -1.193922 -0.747336\n O 4.352248 -2.236257 -1.661260\n C 5.686727 -2.656292 -1.676059\n H 0.662080 1.542397 0.835690\n H 0.228971 -0.111284 0.395627\n H 0.586840 1.070154 -0.863498\n H 2.608593 0.028316 1.194273\n H 2.963952 1.201468 -0.055917\n H 2.414886 -0.501483 -1.813058\n H 2.058524 -1.677510 -0.559795\n H 4.404621 -1.516460 0.269474\n H 4.764197 -0.329782 -0.994877\n H 5.773109 -3.459881 -2.407894\n H 6.002945 -3.034740 -0.693383\n H 6.364964 -1.839805 -1.962781"
  },
  {
    "path": "test/qm7/0772.xyz",
    "content": "16\ncharge = 0\n C 2.540532 0.836149 -1.564757\n C 3.447389 -0.067356 -0.736409\n C 3.255949 0.103734 0.736458\n C 4.233316 0.506208 1.545724\n O 4.187995 0.705613 2.878913\n C 2.955084 0.465065 3.510033\n H 2.682145 0.666098 -2.635053\n H 2.744028 1.889149 -1.356268\n H 1.487360 0.651816 -1.335356\n H 4.494428 0.125615 -0.992027\n H 3.254337 -1.111205 -1.013402\n H 2.265573 -0.104374 1.130255\n H 5.228516 0.721985 1.168344\n H 3.100844 0.673864 4.568704\n H 2.641989 -0.577550 3.382650\n H 2.172235 1.120978 3.112383"
  },
  {
    "path": "test/qm7/0774.xyz",
    "content": "18\ncharge = 0\n C 3.157966 0.249456 1.094897\n C 2.338711 0.200565 -0.182334\n C 2.919210 -0.719688 -1.241316\n C 2.007693 -0.837090 -2.450956\n O 4.189800 -0.201625 -1.591120\n C 5.035500 -1.114817 -2.230658\n H 2.713780 0.932149 1.822726\n H 4.174787 0.587118 0.889203\n H 3.219878 -0.738153 1.561475\n H 2.256394 1.203394 -0.616153\n H 1.318292 -0.131140 0.035398\n H 3.061125 -1.721115 -0.799303\n H 1.845296 0.147682 -2.896225\n H 1.038570 -1.249495 -2.160433\n H 2.429060 -1.493565 -3.214736\n H 6.003789 -0.628256 -2.354958\n H 4.668249 -1.409347 -3.222199\n H 5.172811 -2.024664 -1.629018"
  },
  {
    "path": "test/qm7/0775.xyz",
    "content": "12\ncharge = 0\n C 0.910000 0.102501 -0.090078\n C 2.390435 0.170414 -0.169666\n C 3.175124 0.735612 0.745354\n C 4.638814 0.796274 0.655081\n O 5.146026 0.221866 -0.454975\n O 5.343582 1.310242 1.486725\n H 0.571888 -0.938517 -0.112459\n H 0.456263 0.591438 -0.958182\n H 0.527158 0.574272 0.815708\n H 2.858824 -0.276842 -1.042646\n H 2.769579 1.198649 1.638269\n H 6.104705 0.329182 -0.393141"
  },
  {
    "path": "test/qm7/0776.xyz",
    "content": "12\ncharge = 0\n C 0.999112 -0.046452 -0.010447\n C 2.501349 -0.086413 -0.000194\n C 3.244256 0.101595 -1.087917\n C 3.245553 -0.345998 1.265535\n O 2.433631 -0.527221 2.324460\n O 4.443431 -0.396209 1.371944\n H 0.641915 0.925032 -0.359558\n H 0.582192 -0.222224 0.978048\n H 0.598068 -0.805695 -0.685713\n H 2.789981 0.296649 -2.052977\n H 4.324622 0.062299 -1.025361\n H 3.015690 -0.685683 3.080370"
  },
  {
    "path": "test/qm7/0777.xyz",
    "content": "14\ncharge = 0\n C 0.953328 0.029886 -0.134285\n C 2.478353 0.012172 -0.007407\n C 2.943245 0.536194 1.338800\n C 2.976518 -1.392406 -0.241965\n O 2.911946 -1.735657 -1.542799\n O 3.369821 -2.152609 0.600651\n H 0.582101 1.048436 -0.003866\n H 0.496275 -0.595805 0.636652\n H 0.628180 -0.331256 -1.110923\n H 2.891451 0.628387 -0.813103\n H 2.560464 -0.087843 2.148190\n H 2.583893 1.556618 1.487892\n H 4.031956 0.540187 1.412679\n H 3.214859 -2.652705 -1.599826"
  },
  {
    "path": "test/qm7/0778.xyz",
    "content": "10\ncharge = 0\n C 0.973373 -0.042222 0.083831\n C 2.418894 -0.043644 0.099225\n C 3.621170 -0.046490 0.111706\n C 5.058412 -0.043598 0.058174\n O 5.606880 -0.145503 1.279429\n O 5.704437 0.039442 -0.951907\n H 0.592256 0.304253 -0.879241\n H 0.579137 0.607886 0.868376\n H 0.591591 -1.051089 0.259684\n H 6.565750 -0.135254 1.146122"
  },
  {
    "path": "test/qm7/0779.xyz",
    "content": "14\ncharge = 0\n C 0.824041 0.284307 -0.478985\n C 2.285119 -0.036581 -0.216648\n C 2.460058 -1.017717 0.925935\n C 3.893378 -1.357537 1.212949\n O 4.000856 -2.230481 2.232741\n O 4.852419 -0.928407 0.631718\n H 0.717947 0.991484 -1.304116\n H 0.348959 0.728346 0.400484\n H 0.258552 -0.615041 -0.739240\n H 2.838767 0.878695 0.009476\n H 2.749435 -0.448654 -1.116647\n H 1.932762 -1.958091 0.729149\n H 2.021900 -0.632553 1.853700\n H 4.946297 -2.396249 2.353373"
  },
  {
    "path": "test/qm7/0780.xyz",
    "content": "18\ncharge = 0\n C -0.287020 1.399903 -0.724541\n C 0.593911 0.539000 0.164271\n C 1.927211 0.232818 -0.477253\n O 2.691058 -0.562360 0.390949\n C 3.951220 -0.892689 -0.134970\n C 4.692434 -1.743060 0.865522\n H -1.244803 1.610327 -0.244778\n H -0.496948 0.905697 -1.677274\n H 0.187803 2.359420 -0.947876\n H 0.093083 -0.405985 0.395613\n H 0.773862 1.039216 1.120696\n H 2.463499 1.169205 -0.704707\n H 1.776323 -0.289889 -1.436507\n H 4.518066 0.025495 -0.356516\n H 3.830730 -1.433279 -1.087181\n H 4.826206 -1.202677 1.804653\n H 5.677416 -2.013781 0.478868\n H 4.138940 -2.660559 1.074612"
  },
  {
    "path": "test/qm7/0781.xyz",
    "content": "10\ncharge = 0\n C 0.907823 0.026348 -0.027407\n C 2.244549 0.048963 -0.094131\n C 2.995895 0.220553 1.179149\n O 4.189321 0.259829 1.277221\n C 2.975834 -0.080948 -1.304254\n C 3.620285 -0.188164 -2.312149\n H 0.412479 0.131255 0.932052\n H 0.289081 -0.094493 -0.907109\n H 2.333648 0.312867 2.066451\n H 4.192373 -0.281809 -3.205023"
  },
  {
    "path": "test/qm7/0782.xyz",
    "content": "12\ncharge = 0\n C 1.721710 -0.729625 -0.350965\n C 2.996187 -0.393272 -0.189531\n C 3.383938 0.825533 0.567944\n O 2.558820 1.560791 1.068159\n C 4.842705 1.089817 0.676385\n C 5.305846 2.149017 1.329900\n H 1.429215 -1.615826 -0.901294\n H 0.941452 -0.107785 0.075386\n H 3.792188 -1.001761 -0.608044\n H 5.519653 0.385757 0.201969\n H 4.612317 2.840461 1.797003\n H 6.367070 2.350092 1.414399"
  },
  {
    "path": "test/qm7/0783.xyz",
    "content": "10\ncharge = 0\n C 0.951601 -0.001051 0.072619\n C 2.270002 0.156375 0.024649\n C 3.025214 1.040657 0.930542\n O 4.228545 1.156873 0.854144\n C 2.272202 1.779692 1.932665\n C 1.675138 2.401470 2.769349\n H 0.436905 -0.662574 -0.614045\n H 0.350064 0.529750 0.802908\n H 2.888334 -0.365716 -0.698378\n H 1.161586 2.960224 3.517147"
  },
  {
    "path": "test/qm7/0784.xyz",
    "content": "14\ncharge = 0\n C 0.877722 -1.395783 -0.707043\n C 1.090890 -0.147610 -0.322097\n C 2.415599 0.525768 -0.245755\n O 3.440505 -0.350374 -0.643439\n C 4.695437 0.133521 -0.621483\n C 5.103151 1.348909 -0.268409\n H -0.124141 -1.806817 -0.732659\n H 1.694772 -2.040594 -1.006562\n H 0.256026 0.482866 -0.025324\n H 2.600485 0.874688 0.781359\n H 2.419394 1.420078 -0.886916\n H 5.393820 -0.630188 -0.946974\n H 4.436982 2.134202 0.060637\n H 6.160078 1.571634 -0.310334"
  },
  {
    "path": "test/qm7/0785.xyz",
    "content": "14\ncharge = 0\n C 0.297101 0.227247 0.003676\n C 1.767242 0.124928 0.219200\n C 2.644271 0.046223 -0.770220\n O 3.982407 -0.046300 -0.539276\n C 4.808234 -0.124182 -1.608742\n C 6.122844 -0.215448 -1.481183\n H -0.233612 -0.608087 0.471300\n H 0.047577 0.228426 -1.059718\n H -0.107570 1.144180 0.443654\n H 2.141089 0.114177 1.239035\n H 2.351462 0.050716 -1.818412\n H 4.313608 -0.106254 -2.577468\n H 6.598836 -0.231961 -0.509336\n H 6.738700 -0.275065 -2.366791"
  },
  {
    "path": "test/qm7/0786.xyz",
    "content": "14\ncharge = 0\n C 0.663753 1.250734 -1.207147\n C 1.988996 0.823774 -0.684255\n C 3.011567 1.633767 -0.422620\n O 2.024500 -0.533486 -0.531914\n C 2.980028 -1.079625 0.265911\n C 3.459168 -2.293356 0.049817\n H -0.130679 0.976004 -0.508187\n H 0.452841 0.744765 -2.153061\n H 0.640117 2.326835 -1.370542\n H 2.893791 2.698724 -0.563268\n H 3.976289 1.270359 -0.096089\n H 3.270472 -0.464106 1.113279\n H 3.155108 -2.876852 -0.809876\n H 4.159057 -2.724336 0.751873"
  },
  {
    "path": "test/qm7/0787.xyz",
    "content": "12\ncharge = 0\n C 0.973288 0.139819 -0.003536\n C 2.503018 0.049936 0.081818\n C 2.947435 0.451113 1.478465\n O 3.621931 -0.198132 2.219585\n C 3.011798 -1.243625 -0.333418\n C 3.415192 -2.317994 -0.681172\n H 0.628230 1.123541 0.323521\n H 0.510658 -0.621162 0.626608\n H 0.643469 -0.017283 -1.030179\n H 2.920691 0.825175 -0.578359\n H 2.565964 1.453950 1.775307\n H 3.780906 -3.271237 -0.981840"
  },
  {
    "path": "test/qm7/0788.xyz",
    "content": "16\ncharge = 0\n C 0.911827 0.123600 -0.022883\n C 2.431759 -0.023765 0.042660\n C 2.869036 -1.349779 -0.559070\n O 3.042958 1.054992 -0.666983\n C 2.880289 0.163304 1.466209\n C 3.336410 -0.770567 2.285861\n H 0.571133 0.071760 -1.062445\n H 0.606279 1.086473 0.390930\n H 0.414753 -0.670678 0.537463\n H 2.548838 -1.405728 -1.603461\n H 2.423674 -2.198028 -0.034879\n H 3.955384 -1.443191 -0.525573\n H 2.710470 1.039627 -1.569209\n H 2.785749 1.189328 1.814736\n H 3.457638 -1.803767 1.979924\n H 3.610395 -0.530091 3.306431"
  },
  {
    "path": "test/qm7/0789.xyz",
    "content": "14\ncharge = 0\n C 1.058919 0.047237 0.061808\n C 2.586840 0.068440 0.059345\n C 3.115787 1.489862 0.245615\n O 3.089357 -0.779052 1.087708\n C 3.083255 -0.478040 -1.207095\n C 3.468034 -0.892026 -2.264937\n H 0.686676 0.455860 1.006266\n H 0.700733 -0.976802 -0.045515\n H 0.656276 0.649528 -0.754240\n H 2.745111 1.899663 1.190178\n H 2.784093 2.141845 -0.564141\n H 4.205700 1.481469 0.267814\n H 2.769852 -0.430184 1.925515\n H 3.816467 -1.270401 -3.196721"
  },
  {
    "path": "test/qm7/0790.xyz",
    "content": "16\ncharge = 0\n C 0.585112 -0.382601 0.532318\n C 1.969404 -0.897387 0.209377\n C 2.198925 -2.305975 0.721894\n O 2.089955 -0.856494 -1.213145\n C 3.317394 -0.807364 -1.755998\n C 4.505922 -0.783908 -1.157622\n H 0.425389 -0.378929 1.612503\n H -0.173276 -1.021238 0.073530\n H 0.452806 0.633633 0.157742\n H 2.716269 -0.216100 0.635451\n H 1.427831 -2.975588 0.333292\n H 2.151585 -2.324095 1.813190\n H 3.172928 -2.688513 0.414624\n H 3.238774 -0.777458 -2.838356\n H 4.646330 -0.823473 -0.086269\n H 5.390461 -0.721609 -1.775940"
  },
  {
    "path": "test/qm7/0791.xyz",
    "content": "16\ncharge = 0\n C 0.943273 0.225113 -0.021810\n C 2.438994 -0.049987 0.068246\n C 2.875894 -0.162743 1.530621\n O 4.265831 -0.307301 1.677793\n C 2.814308 -1.302959 -0.657309\n C 3.823746 -1.422731 -1.511355\n H 0.682212 1.141855 0.512624\n H 0.366909 -0.594357 0.417944\n H 0.624750 0.335847 -1.060021\n H 2.993798 0.787150 -0.370516\n H 2.335053 -0.996470 2.006174\n H 2.600831 0.751067 2.064125\n H 4.549319 -1.000491 1.070808\n H 2.215652 -2.182833 -0.418694\n H 4.439684 -0.569785 -1.780390\n H 4.059165 -2.369275 -1.984628"
  },
  {
    "path": "test/qm7/0792.xyz",
    "content": "14\ncharge = 0\n C 0.879601 0.008305 -0.044955\n C 2.405670 0.043875 -0.067110\n C 2.948436 -0.337652 -1.449291\n O 4.349457 -0.357316 -1.503299\n C 2.924999 1.351883 0.312788\n C 3.378439 2.432792 0.578464\n H 0.521859 -0.988663 -0.312621\n H 0.465023 0.726142 -0.755968\n H 0.496639 0.255650 0.945679\n H 2.795172 -0.689603 0.649067\n H 2.524476 0.347886 -2.197176\n H 2.613048 -1.348687 -1.692955\n H 4.663358 0.512479 -1.232385\n H 3.765614 3.390909 0.834052"
  },
  {
    "path": "test/qm7/0793.xyz",
    "content": "16\ncharge = 0\n C 1.155087 0.097649 0.226172\n C 2.651349 -0.080511 0.078402\n C 3.045297 -1.100278 -0.967326\n O 2.222485 -1.702934 -1.611495\n C 4.529469 -1.321653 -1.159410\n C 4.862521 -2.351764 -2.217863\n H 0.927147 0.842365 0.991170\n H 0.676052 -0.841935 0.505323\n H 0.705875 0.420023 -0.714306\n H 3.111786 -0.384114 1.026649\n H 3.141305 0.865966 -0.181365\n H 4.951130 -1.600441 -0.185841\n H 4.981443 -0.349879 -1.393336\n H 4.428223 -3.321147 -1.969077\n H 5.943194 -2.471998 -2.315181\n H 4.458918 -2.058649 -3.188125"
  },
  {
    "path": "test/qm7/0794.xyz",
    "content": "14\ncharge = 0\n C 1.152740 -0.908312 -0.172055\n C 2.357616 -0.031355 0.099262\n C 1.998607 1.293253 0.733184\n O 0.850635 1.586873 0.983812\n C 3.079141 2.256479 1.056014\n C 4.374736 2.062428 0.835000\n H 1.459512 -1.851303 -0.628526\n H 0.450441 -0.411822 -0.843009\n H 0.614236 -1.129821 0.750359\n H 2.909235 0.174256 -0.825458\n H 3.072015 -0.539182 0.757610\n H 2.720484 3.176682 1.507772\n H 4.753674 1.151387 0.385274\n H 5.109038 2.815027 1.098551"
  },
  {
    "path": "test/qm7/0795.xyz",
    "content": "12\ncharge = 0\n C 0.943060 -0.165580 -0.085639\n C 2.435263 0.051551 0.144095\n C 2.985981 1.184529 -0.680958\n O 3.445855 2.193813 -0.205217\n C 2.930745 1.001017 -2.124882\n C 2.888330 0.831266 -3.313865\n H 0.586737 -1.004023 0.514948\n H 0.730918 -0.386698 -1.133435\n H 0.370936 0.720151 0.198099\n H 2.984177 -0.857815 -0.125058\n H 2.647004 0.284901 1.188892\n H 2.859293 0.699998 -4.370780"
  },
  {
    "path": "test/qm7/0796.xyz",
    "content": "18\ncharge = 0\n C 1.308046 0.347087 -0.184988\n C 2.800083 0.066775 -0.210202\n C 3.265067 -0.847782 0.914246\n O 2.599038 -2.101132 0.871107\n C 4.777087 -1.022882 0.925497\n C 5.282991 -1.843569 2.098495\n H 1.006842 0.971590 -1.028941\n H 1.023565 0.868674 0.733178\n H 0.735758 -0.581363 -0.225739\n H 3.360471 1.006183 -0.149865\n H 3.081372 -0.391713 -1.168317\n H 2.954204 -0.412994 1.872547\n H 2.837942 -2.531273 0.043894\n H 5.242881 -0.031337 0.931335\n H 5.078433 -1.492551 -0.021041\n H 5.053004 -1.351907 3.047908\n H 6.365357 -1.981598 2.049330\n H 4.813547 -2.828696 2.116947"
  },
  {
    "path": "test/qm7/0797.xyz",
    "content": "16\ncharge = 0\n C 1.469259 0.581105 -0.464082\n C 2.778086 -0.171700 -0.300031\n C 3.306121 -0.126812 1.124608\n O 2.368008 -0.659092 2.053937\n C 4.636465 -0.789277 1.333034\n C 5.387595 -1.376132 0.411351\n H 1.096517 0.503887 -1.487655\n H 1.595852 1.643002 -0.235543\n H 0.706006 0.187432 0.208944\n H 3.535819 0.249703 -0.968434\n H 2.649742 -1.219766 -0.597071\n H 3.402782 0.925459 1.422543\n H 2.342608 -1.612207 1.923734\n H 4.967548 -0.786049 2.369681\n H 5.101710 -1.408935 -0.634209\n H 6.329992 -1.843626 0.672793"
  },
  {
    "path": "test/qm7/0798.xyz",
    "content": "14\ncharge = 0\n C 1.015511 0.042296 0.118979\n C 2.523737 0.020448 -0.051465\n C 3.056180 1.156982 -0.923244\n O 4.470607 1.213353 -0.907241\n C 2.542217 1.077943 -2.291327\n C 2.143937 0.977341 -3.419760\n H 0.685241 -0.775234 0.762604\n H 0.506194 -0.058993 -0.841839\n H 0.683336 0.978524 0.576391\n H 2.843050 -0.931032 -0.490564\n H 3.023401 0.111591 0.916912\n H 2.730786 2.109476 -0.489690\n H 4.802365 0.489027 -1.446166\n H 1.791419 0.902788 -4.421480"
  },
  {
    "path": "test/qm7/0799.xyz",
    "content": "16\ncharge = 0\n C 0.540874 0.138110 -0.924442\n C 2.056676 0.223848 -0.882584\n C 2.583447 0.181938 0.531517\n O 3.994087 0.265844 0.490362\n C 4.641628 0.243083 1.667644\n C 4.126051 0.150549 2.890400\n H 0.174303 0.169482 -1.952011\n H 0.078589 0.968677 -0.383764\n H 0.180606 -0.790913 -0.473880\n H 2.398955 1.148082 -1.357673\n H 2.500394 -0.601539 -1.447318\n H 2.285722 -0.749674 1.031919\n H 2.183265 1.017166 1.122441\n H 5.712440 0.313455 1.505942\n H 3.066001 0.078842 3.090195\n H 4.799052 0.146240 3.736352"
  },
  {
    "path": "test/qm7/0800.xyz",
    "content": "10\ncharge = 0\n C 0.874529 0.024241 -0.035596\n C 2.205695 0.097003 0.005284\n C 2.863172 1.181103 0.759419\n O 4.055543 1.318983 0.846906\n C 3.051114 -0.906126 -0.703501\n O 2.593720 -1.818993 -1.339709\n H 0.256154 0.752718 0.479181\n H 0.384848 -0.770116 -0.588111\n H 2.164833 1.886612 1.258670\n H 4.139810 -0.753106 -0.604943"
  },
  {
    "path": "test/qm7/0801.xyz",
    "content": "10\ncharge = 0\n C 1.251546 -0.028886 -0.130305\n C 1.689849 1.014518 0.572175\n C 3.094676 1.335295 0.842665\n O 3.415598 2.306913 1.492293\n C 4.263851 0.482774 0.333144\n O 4.189462 -0.514464 -0.324567\n H 1.930183 -0.746418 -0.571402\n H 0.187816 -0.181186 -0.275614\n H 0.996980 1.727520 1.009715\n H 5.230451 0.918334 0.659196"
  },
  {
    "path": "test/qm7/0802.xyz",
    "content": "12\ncharge = 0\n C 0.991898 -0.934052 0.794679\n C 1.837331 0.049741 0.529076\n C 2.474973 0.248498 -0.803062\n O 3.911398 0.251272 -0.690479\n C 4.523170 -0.920708 -0.858903\n O 4.002989 -1.963408 -1.125339\n H 0.527011 -1.035095 1.768458\n H 0.738246 -1.676635 0.045153\n H 2.094676 0.776572 1.295612\n H 2.234020 1.232275 -1.211050\n H 2.166127 -0.525246 -1.506600\n H 5.605551 -0.778715 -0.722545"
  },
  {
    "path": "test/qm7/0803.xyz",
    "content": "12\ncharge = 0\n C 0.596990 -0.251740 -0.500492\n C 1.927560 0.117874 0.054671\n C 2.932043 -0.735045 0.165055\n O 4.136146 -0.312771 0.691444\n C 5.130024 -1.209936 0.785660\n O 5.081212 -2.355694 0.456024\n H -0.196471 -0.081399 0.233553\n H 0.563706 -1.301298 -0.798101\n H 0.353189 0.357597 -1.376099\n H 2.079997 1.141513 0.385909\n H 2.903226 -1.776738 -0.128908\n H 6.007368 -0.712475 1.221053"
  },
  {
    "path": "test/qm7/0804.xyz",
    "content": "12\ncharge = 0\n C 0.456492 0.812812 -1.112025\n C 1.796492 0.535821 -0.501231\n C 2.905629 0.300664 -1.189531\n O 1.686723 0.565188 0.883267\n C 2.698368 0.360084 1.740727\n O 3.838738 0.122568 1.488549\n H 0.491940 1.702993 -1.742670\n H -0.289684 0.974063 -0.335228\n H 0.129890 -0.024201 -1.731829\n H 2.832490 0.310784 -2.270210\n H 3.859603 0.103452 -0.731726\n H 2.290018 0.449972 2.758207"
  },
  {
    "path": "test/qm7/0805.xyz",
    "content": "12\ncharge = 0\n C 1.147531 0.080075 -0.230539\n C 2.599300 -0.038178 0.177150\n C 3.024358 0.972459 1.223386\n O 4.166101 1.174572 1.527072\n C 2.963332 -1.419309 0.698249\n O 2.199008 -2.339692 0.729701\n H 0.938933 1.066364 -0.649699\n H 0.489076 -0.078011 0.626137\n H 0.893877 -0.674221 -0.974999\n H 3.280978 0.123239 -0.669722\n H 2.190612 1.510865 1.723543\n H 4.008972 -1.512262 1.052811"
  },
  {
    "path": "test/qm7/0806.xyz",
    "content": "16\ncharge = 0\n C 1.094383 -0.033842 -0.026963\n C 2.601345 0.140811 -0.114457\n C 2.994337 1.608726 -0.112808\n O 3.238510 -0.537785 0.972639\n C 3.141080 -0.574516 -1.350162\n O 4.542783 -0.544309 -1.416751\n H 0.700481 0.460237 0.865590\n H 0.837177 -1.093402 0.028329\n H 0.595755 0.402470 -0.896391\n H 2.691464 2.086653 0.824506\n H 2.504742 2.144521 -0.929207\n H 4.073529 1.712988 -0.230581\n H 3.124823 -0.014794 1.770296\n H 2.762301 -0.089011 -2.252799\n H 2.768066 -1.608721 -1.338070\n H 4.853916 -0.840737 -0.553971"
  },
  {
    "path": "test/qm7/0807.xyz",
    "content": "14\ncharge = 0\n C 0.922140 -0.061203 0.007486\n C 2.435355 0.014938 0.128618\n C 2.948751 1.437816 0.059065\n O 2.759864 -0.606020 1.366164\n C 3.025479 -0.848506 -0.980047\n O 3.563032 -0.439228 -1.970047\n H 0.469093 0.471205 0.846121\n H 0.585700 -1.099731 0.042598\n H 0.584625 0.389745 -0.927035\n H 2.489577 2.036785 0.847282\n H 2.722318 1.882950 -0.910216\n H 4.035166 1.465906 0.181035\n H 3.689979 -0.446218 1.552056\n H 2.915522 -1.938119 -0.782561"
  },
  {
    "path": "test/qm7/0808.xyz",
    "content": "14\ncharge = 0\n C 0.777189 -0.154694 0.511336\n C 2.236169 0.048056 0.166975\n C 3.111834 -1.117706 0.558313\n O 2.376647 0.196137 -1.267334\n C 2.178210 1.407493 -1.774089\n O 1.893308 2.398566 -1.165187\n H 0.663861 -0.279208 1.590543\n H 0.388986 -1.050147 0.019785\n H 0.182460 0.706213 0.204198\n H 2.596877 0.972376 0.624738\n H 2.776563 -2.034657 0.068275\n H 3.067099 -1.269392 1.638680\n H 4.151063 -0.936395 0.279279\n H 2.321932 1.369249 -2.864510"
  },
  {
    "path": "test/qm7/0809.xyz",
    "content": "16\ncharge = 0\n C 1.245537 -0.264400 0.073095\n C 2.661833 0.287189 0.000593\n C 2.853747 1.100016 -1.275502\n O 4.183152 1.494830 -1.508041\n C 2.953689 1.112684 1.246328\n O 4.271610 1.644908 1.293246\n H 1.028221 -0.903281 -0.785437\n H 0.508830 0.544919 0.078416\n H 1.091687 -0.857427 0.977952\n H 3.370842 -0.551804 -0.031903\n H 2.180191 1.973076 -1.240590\n H 2.551990 0.499413 -2.138620\n H 4.496457 1.896937 -0.687983\n H 2.750708 0.519492 2.147449\n H 2.288087 1.981224 1.273840\n H 4.885520 0.916415 1.421565"
  },
  {
    "path": "test/qm7/0810.xyz",
    "content": "14\ncharge = 0\n C 0.987773 0.045060 0.355271\n C 2.321875 0.043920 -0.385312\n C 2.673249 -1.322279 -0.956817\n O 3.948176 -1.362080 -1.542508\n C 2.320566 1.109122 -1.445658\n O 2.630791 0.938731 -2.596454\n H 1.022700 -0.636154 1.207307\n H 0.174604 -0.277046 -0.300504\n H 0.739633 1.039413 0.733927\n H 3.112803 0.341523 0.319948\n H 1.893594 -1.619916 -1.673005\n H 2.671909 -2.060449 -0.150560\n H 3.910977 -0.780783 -2.310522\n H 2.000371 2.116738 -1.100203"
  },
  {
    "path": "test/qm7/0811.xyz",
    "content": "14\ncharge = 0\n C 1.039161 -0.055789 -0.333513\n C 2.493353 -0.238487 0.049669\n C 2.707398 -0.507589 1.513028\n O 1.803298 -0.570910 2.313423\n C 4.126497 -0.707335 1.997538\n O 4.168048 -0.945069 3.365132\n H 0.945235 0.135656 -1.403709\n H 0.594848 0.781162 0.206789\n H 0.456170 -0.944924 -0.089804\n H 3.089018 0.644254 -0.212966\n H 2.952071 -1.064445 -0.507436\n H 4.709765 0.187089 1.732253\n H 4.567198 -1.544344 1.435579\n H 3.242150 -0.919049 3.655015"
  },
  {
    "path": "test/qm7/0812.xyz",
    "content": "12\ncharge = 0\n C 1.001193 -0.054947 0.138120\n C 2.482267 0.164508 -0.082646\n C 2.789671 1.067615 -1.234854\n O 1.969946 1.592075 -1.945873\n C 4.263920 1.348716 -1.534753\n O 5.168740 0.887149 -0.900476\n H 0.833916 -0.718872 0.987545\n H 0.534755 -0.499469 -0.742523\n H 0.489461 0.888771 0.333636\n H 3.019484 -0.775789 -0.257209\n H 2.974967 0.588989 0.800696\n H 4.410281 2.025463 -2.401152"
  },
  {
    "path": "test/qm7/0813.xyz",
    "content": "16\ncharge = 0\n C 1.142997 0.133487 -0.165056\n C 2.660237 0.077551 -0.216909\n C 3.206076 -1.319347 -0.446467\n O 2.779303 -1.868400 -1.690154\n C 4.721043 -1.377590 -0.373367\n O 5.197737 -2.675479 -0.616367\n H 0.788951 1.159159 -0.042914\n H 0.759066 -0.454317 0.672778\n H 0.703284 -0.270997 -1.078643\n H 3.082698 0.464803 0.716711\n H 3.035410 0.735464 -1.012689\n H 2.799210 -2.004864 0.305143\n H 2.977985 -1.226576 -2.380282\n H 5.063546 -1.081603 0.622042\n H 5.143151 -0.657875 -1.096133\n H 4.654706 -3.027798 -1.331485"
  },
  {
    "path": "test/qm7/0814.xyz",
    "content": "14\ncharge = 0\n C 1.002807 0.064176 -0.350007\n C 2.477136 -0.090765 -0.021155\n C 2.757574 -1.163104 1.031501\n O 2.129031 -0.877939 2.242384\n C 2.362302 -2.528079 0.540817\n O 1.629733 -3.248122 1.166605\n H 0.847389 0.880172 -1.058273\n H 0.430235 0.285045 0.551956\n H 0.586820 -0.843770 -0.796428\n H 2.877896 0.850995 0.363026\n H 3.055143 -0.330247 -0.920936\n H 3.853127 -1.213892 1.172255\n H 1.636739 -1.676268 2.485898\n H 2.793658 -2.844593 -0.430052"
  },
  {
    "path": "test/qm7/0815.xyz",
    "content": "14\ncharge = 0\n C 1.137848 -1.346396 0.216370\n C 2.420409 -0.537605 0.114755\n C 2.129925 0.933384 -0.084473\n O 3.336576 1.693240 -0.258427\n C 3.932669 2.126246 0.848332\n O 3.559876 1.950308 1.971974\n H 1.354831 -2.407064 0.354136\n H 0.530487 -1.247569 -0.687681\n H 0.529196 -1.020632 1.063890\n H 3.028910 -0.894437 -0.721832\n H 3.015755 -0.660413 1.023515\n H 1.573168 1.339735 0.762511\n H 1.561898 1.100771 -1.001250\n H 4.837551 2.687842 0.572679"
  },
  {
    "path": "test/qm7/0816.xyz",
    "content": "14\ncharge = 0\n C 0.815868 -0.284929 0.275002\n C 2.297928 -0.027763 0.100216\n C 2.589695 1.193912 -0.727485\n O 1.768465 1.920227 -1.218906\n O 3.911458 1.383591 -0.856806\n C 4.291424 2.519189 -1.626220\n H 0.652046 -1.178291 0.880341\n H 0.326309 -0.427825 -0.689300\n H 0.326853 0.557839 0.765481\n H 2.800954 -0.874507 -0.377569\n H 2.801481 0.101769 1.063521\n H 5.379304 2.525239 -1.631442\n H 3.907831 3.435957 -1.175950\n H 3.906294 2.441772 -2.644073"
  },
  {
    "path": "test/qm7/0817.xyz",
    "content": "16\ncharge = 0\n C 1.630204 1.197281 0.070684\n C 2.857913 0.449935 -0.383697\n O 3.732207 0.306489 0.715260\n C 4.898034 -0.366770 0.389854\n C 5.574206 -1.094170 1.490986\n C 4.900251 -1.864853 0.385595\n H 0.936391 1.329158 -0.762454\n H 1.900006 2.182674 0.455336\n H 1.117327 0.649317 0.863594\n H 3.364959 0.996253 -1.193239\n H 2.590038 -0.540413 -0.778376\n H 5.519021 0.140385 -0.348417\n H 5.076345 -1.076776 2.452129\n H 6.655809 -1.076505 1.534046\n H 3.964847 -2.352290 0.631516\n H 5.513342 -2.386417 -0.339017"
  },
  {
    "path": "test/qm7/0818.xyz",
    "content": "14\ncharge = 0\n C 1.362459 0.108596 0.000909\n C 2.657544 0.139212 0.279558\n O 3.552835 0.799713 -0.493153\n C 4.839226 0.894536 0.040314\n C 5.749232 -0.287699 -0.054509\n C 5.950968 0.913391 -0.939470\n H 0.693399 -0.451456 0.638308\n H 0.955273 0.627704 -0.857545\n H 3.081508 -0.377266 1.138067\n H 4.906189 1.533578 0.917156\n H 5.344055 -1.177295 -0.520318\n H 6.447939 -0.468319 0.752755\n H 5.672002 0.809142 -1.980160\n H 6.790490 1.570064 -0.751311"
  },
  {
    "path": "test/qm7/0819.xyz",
    "content": "14\ncharge = 0\n C 1.610266 -0.189041 1.177240\n C 1.637521 0.651528 -0.069552\n O 0.744123 0.618630 -0.884767\n C 2.823566 1.527510 -0.247928\n C 3.302182 1.762494 -1.661965\n C 2.606117 2.851428 -0.943398\n H 0.702490 -0.788589 1.207502\n H 1.662468 0.453149 2.061485\n H 2.488515 -0.840833 1.207225\n H 3.573926 1.492147 0.532642\n H 2.746923 1.240873 -2.431397\n H 4.371789 1.832971 -1.812194\n H 1.583320 3.061416 -1.230078\n H 3.182113 3.694317 -0.583718"
  },
  {
    "path": "test/qm7/0820.xyz",
    "content": "16\ncharge = 0\n C 1.005141 -0.048994 -0.099201\n C 2.507740 0.139407 -0.004537\n O 3.187656 -1.095739 -0.136880\n C 3.002673 1.177872 -0.989168\n C 4.440738 1.237743 -1.384423\n C 3.407821 0.803005 -2.382185\n H 0.665049 -0.785831 0.631019\n H 0.724837 -0.392879 -1.100540\n H 0.478888 0.890509 0.085974\n H 2.761010 0.482132 1.004993\n H 2.838754 -1.545122 -0.911997\n H 2.494729 2.132831 -0.890788\n H 5.086651 0.464878 -0.986653\n H 4.903134 2.208825 -1.509026\n H 3.405392 -0.244816 -2.659717\n H 3.147589 1.474798 -3.190470"
  },
  {
    "path": "test/qm7/0821.xyz",
    "content": "12\ncharge = 0\n C 0.982726 -0.057342 0.149467\n C 2.453168 0.001058 -0.150837\n O 3.184074 0.847385 0.293590\n C 2.968321 -1.066941 -1.076307\n C 3.904683 -0.675071 -2.139455\n O 4.345135 -1.364878 -0.997706\n H 0.681641 0.820408 0.717624\n H 0.761733 -0.961662 0.725199\n H 0.403728 -0.122727 -0.776621\n H 2.319507 -1.924570 -1.245025\n H 4.206736 0.367636 -2.191989\n H 3.911047 -1.239615 -3.068640"
  },
  {
    "path": "test/qm7/0822.xyz",
    "content": "14\ncharge = 0\n C 0.877244 0.054692 0.184566\n C 2.373131 -0.047552 -0.063964\n O 3.072209 1.020780 0.529776\n C 2.910346 -1.373719 0.425193\n C 4.292777 -1.537368 0.850051\n O 3.243810 -1.405884 1.807805\n H 0.509048 1.024597 -0.152258\n H 0.659425 -0.047090 1.251410\n H 0.333337 -0.728693 -0.349988\n H 2.569013 0.024160 -1.139694\n H 3.097309 0.836813 1.477034\n H 2.370494 -2.253320 0.076549\n H 4.965168 -0.687227 0.788199\n H 4.752810 -2.520869 0.809930"
  },
  {
    "path": "test/qm7/0823.xyz",
    "content": "12\ncharge = 0\n C 3.145959 -1.093917 -0.716049\n C 2.480742 -0.087670 -0.157266\n O 2.977926 0.981107 0.494872\n C 4.386083 1.037976 0.596792\n C 4.775529 2.234596 1.318362\n C 5.132720 3.213424 1.910769\n H 2.582610 -1.877085 -1.203666\n H 4.223753 -1.180880 -0.714546\n H 1.397772 -0.033953 -0.178404\n H 4.833798 1.043647 -0.406021\n H 4.759517 0.147550 1.120063\n H 5.441800 4.085206 2.437585"
  },
  {
    "path": "test/qm7/0824.xyz",
    "content": "14\ncharge = 0\n C 2.767091 -1.831130 0.059205\n C 2.985739 -0.420024 -0.408476\n O 2.870752 -0.093934 -1.562502\n C 3.398340 0.590135 0.653985\n C 4.891699 0.630079 0.753948\n C 5.589363 0.301193 1.832027\n H 2.641397 -2.497128 -0.792403\n H 1.870645 -1.868580 0.686278\n H 3.604438 -2.159991 0.680285\n H 2.964850 0.330991 1.623346\n H 3.017838 1.564275 0.335176\n H 5.410707 0.942700 -0.149185\n H 5.104162 -0.013283 2.751078\n H 6.672199 0.345017 1.837758"
  },
  {
    "path": "test/qm7/0825.xyz",
    "content": "12\ncharge = 0\n C 1.058580 -0.102283 0.364481\n C 2.394286 0.278129 -0.196919\n O 2.689486 0.120562 -1.352106\n C 3.403570 0.936570 0.749199\n C 3.313983 0.554850 2.144742\n C 3.242716 0.226746 3.297002\n H 0.394545 -0.411078 -0.440200\n H 0.625167 0.730612 0.924642\n H 1.185323 -0.919375 1.079998\n H 3.240322 2.018392 0.654776\n H 4.400349 0.738628 0.348614\n H 3.183963 -0.061233 4.320052"
  },
  {
    "path": "test/qm7/0826.xyz",
    "content": "16\ncharge = 0\n C 1.251539 0.126743 -0.361048\n C 2.639726 -0.146818 0.205126\n O 2.815816 0.525464 1.431842\n C 2.954343 -1.623893 0.281298\n C 2.806468 -2.397265 -0.992705\n C 3.364242 -2.195152 1.408539\n H 1.073975 1.203049 -0.378949\n H 0.484221 -0.343211 0.262685\n H 1.140646 -0.256586 -1.376730\n H 3.379084 0.308867 -0.466560\n H 2.161566 0.185563 2.050301\n H 1.758140 -2.487680 -1.291701\n H 3.214829 -3.402985 -0.889240\n H 3.328336 -1.900076 -1.817302\n H 3.508628 -1.622364 2.316109\n H 3.595151 -3.253956 1.446115"
  },
  {
    "path": "test/qm7/0827.xyz",
    "content": "16\ncharge = 0\n C 0.938230 -0.447248 -0.133271\n C 2.393384 -0.010500 -0.131935\n O 2.893038 0.120822 -1.446487\n C 2.645006 1.273460 0.673502\n C 1.943992 2.459943 0.098816\n C 2.535846 3.397142 -0.633027\n H 0.831712 -1.375062 -0.697543\n H 0.298844 0.305046 -0.602930\n H 0.574988 -0.617319 0.884022\n H 2.996415 -0.803782 0.320976\n H 2.546175 0.945692 -1.806138\n H 3.723288 1.453983 0.684922\n H 2.323662 1.107855 1.707323\n H 0.872058 2.532096 0.270599\n H 3.605253 3.373038 -0.821093\n H 1.980028 4.228535 -1.051537"
  },
  {
    "path": "test/qm7/0828.xyz",
    "content": "14\ncharge = 0\n C 0.930480 0.008974 0.150472\n C 2.442044 0.074431 0.039530\n O 2.849580 0.595352 -1.205941\n C 3.042744 0.863095 1.209800\n C 4.494176 0.883800 1.221298\n C 5.694145 0.888989 1.233646\n H 0.517569 -0.540897 -0.696378\n H 0.497433 1.015091 0.149522\n H 0.618945 -0.488432 1.072241\n H 2.854380 -0.938341 0.062562\n H 2.516843 1.494609 -1.284846\n H 2.680143 0.434961 2.150743\n H 2.661301 1.892083 1.175128\n H 6.758197 0.893966 1.237243"
  },
  {
    "path": "test/qm7/0829.xyz",
    "content": "16\ncharge = 0\n C 1.228164 0.501043 0.521257\n C 2.523912 -0.233830 0.296878\n O 3.368298 0.585496 -0.484816\n C 4.586067 0.094732 -0.793537\n C 5.116332 -1.079469 -0.457819\n C 6.489652 -1.486819 -0.877486\n H 0.552041 -0.108532 1.124411\n H 0.738491 0.721448 -0.429110\n H 1.402847 1.442866 1.044716\n H 2.353241 -1.185284 -0.224236\n H 3.017973 -0.463470 1.250358\n H 5.138262 0.812277 -1.393671\n H 4.551250 -1.784834 0.142174\n H 6.969271 -0.708020 -1.474943\n H 6.472752 -2.402733 -1.477084\n H 7.132347 -1.686451 -0.013893"
  },
  {
    "path": "test/qm7/0830.xyz",
    "content": "18\ncharge = 0\n C 1.006889 -0.466750 -0.744650\n C 2.487423 -0.411344 -0.460327\n O 3.055712 0.608665 -1.242816\n C 4.421518 0.872580 -0.981746\n C 5.330050 -0.215043 -1.531727\n C 4.726247 2.222129 -1.594560\n H 0.534390 -1.251648 -0.149753\n H 0.827329 -0.679126 -1.800413\n H 0.532413 0.486121 -0.502401\n H 2.948517 -1.383689 -0.684504\n H 2.666921 -0.206146 0.606957\n H 4.561775 0.934478 0.110193\n H 5.194603 -0.305084 -2.612673\n H 5.127354 -1.186514 -1.076947\n H 6.376522 0.029455 -1.334622\n H 4.571666 2.187112 -2.675851\n H 5.762559 2.508434 -1.403172\n H 4.069111 2.988270 -1.179988"
  },
  {
    "path": "test/qm7/0831.xyz",
    "content": "16\ncharge = 0\n C 1.910755 0.329710 -0.444218\n C 3.315481 -0.208695 -0.360658\n O 4.046509 0.602421 0.536439\n C 5.343408 0.288588 0.757018\n C 5.948437 1.247377 1.724446\n C 5.999186 -0.729336 0.196444\n H 1.318744 -0.277736 -1.132025\n H 1.910954 1.359348 -0.806796\n H 1.428869 0.309795 0.535072\n H 3.802085 -0.195977 -1.344257\n H 3.319818 -1.245883 -0.002007\n H 5.882121 2.267649 1.337313\n H 6.993609 1.006164 1.911283\n H 5.402751 1.223953 2.671496\n H 5.544407 -1.415322 -0.503610\n H 7.038676 -0.887145 0.446571"
  },
  {
    "path": "test/qm7/0832.xyz",
    "content": "16\ncharge = 0\n C 1.290655 -0.597689 -0.109793\n C 2.730324 -0.207397 -0.327456\n O 3.204898 0.443304 0.825310\n C 4.542302 0.857903 0.701405\n C 4.941277 1.606927 1.924889\n C 6.043550 1.368566 2.618888\n H 0.898034 -1.107518 -0.992308\n H 0.677848 0.285400 0.080775\n H 1.200023 -1.268894 0.746277\n H 2.823611 0.459878 -1.198982\n H 3.344526 -1.097418 -0.535893\n H 4.645247 1.510616 -0.182843\n H 5.207910 -0.004978 0.546550\n H 4.265533 2.404255 2.224649\n H 6.724572 0.569232 2.342823\n H 6.309489 1.963702 3.484619"
  },
  {
    "path": "test/qm7/0833.xyz",
    "content": "14\ncharge = 0\n C 0.745147 -0.099988 -0.962031\n C 2.117049 -0.113693 -0.339550\n O 1.980967 -0.305281 1.049626\n C 3.224807 -0.329357 1.698760\n C 3.048919 -0.527284 3.127597\n C 2.933939 -0.689446 4.310096\n H 0.821387 0.047505 -2.041463\n H 0.141599 0.707751 -0.544107\n H 0.229880 -1.044304 -0.777266\n H 2.642615 0.833805 -0.536673\n H 2.730926 -0.920367 -0.769978\n H 3.768750 0.613538 1.528786\n H 3.855864 -1.138111 1.296888\n H 2.823851 -0.833766 5.358814"
  },
  {
    "path": "test/qm7/0834.xyz",
    "content": "16\ncharge = 0\n C 1.084740 -0.062769 -0.049672\n C 2.590829 -0.048769 -0.107612\n O 3.080931 0.806524 0.897344\n C 4.485368 0.878300 0.932475\n C 4.866198 1.722028 2.122945\n O 4.416125 1.155776 3.329850\n H 0.682553 -0.717677 -0.825523\n H 0.683804 0.940882 -0.203353\n H 0.738746 -0.426436 0.919947\n H 2.936392 0.300381 -1.092506\n H 2.994772 -1.062196 0.037080\n H 4.876662 1.325688 0.005732\n H 4.913642 -0.129995 1.035322\n H 4.464974 2.736455 1.987761\n H 5.954498 1.795780 2.186190\n H 3.481557 0.960829 3.206509"
  },
  {
    "path": "test/qm7/0835.xyz",
    "content": "12\ncharge = 0\n C 2.856829 1.477507 1.051350\n C 2.486095 0.567857 0.156979\n O 3.207709 -0.468361 -0.315997\n C 4.508689 -0.615797 0.188301\n C 5.133399 -1.821113 -0.464057\n O 6.247556 -2.186686 -0.221950\n H 2.152722 2.250615 1.324963\n H 3.828092 1.492377 1.526604\n H 1.504513 0.578103 -0.303506\n H 4.503074 -0.760777 1.277042\n H 5.125038 0.267541 -0.026534\n H 4.479484 -2.347966 -1.190183"
  },
  {
    "path": "test/qm7/0836.xyz",
    "content": "14\ncharge = 0\n C 1.701300 -0.206669 -0.900198\n C 3.133974 0.054508 -0.530469\n O 3.995124 0.164348 -1.374608\n C 3.449394 0.173308 0.940894\n C 4.938624 0.171327 1.237735\n O 5.600070 1.273537 0.671454\n H 1.559507 -0.082952 -1.972285\n H 1.029802 0.455759 -0.348330\n H 1.438827 -1.231143 -0.618102\n H 2.936937 -0.631042 1.481816\n H 2.998994 1.109416 1.295629\n H 5.376893 -0.774996 0.890944\n H 5.096374 0.227473 2.317337\n H 5.492469 1.179326 -0.282896"
  },
  {
    "path": "test/qm7/0837.xyz",
    "content": "12\ncharge = 0\n C 0.973238 -0.056265 0.405252\n C 2.200744 0.006165 -0.444307\n O 2.831745 -0.956386 -0.800241\n C 2.662594 1.414978 -0.877228\n C 3.890950 1.477508 -1.725550\n O 2.032344 2.377618 -0.520202\n H 0.744677 -1.092080 0.647032\n H 0.134995 0.411134 -0.117426\n H 1.121599 0.528204 1.316673\n H 3.743054 0.893957 -2.637631\n H 4.728481 1.009161 -1.202572\n H 4.120289 2.513415 -1.966198"
  },
  {
    "path": "test/qm7/0838.xyz",
    "content": "12\ncharge = 0\n C 0.903706 0.169153 0.353069\n C 2.401568 0.116535 0.310750\n O 3.102548 0.713800 1.087675\n C 3.026558 -0.765287 -0.758931\n C 3.867570 -1.845085 -0.119972\n O 3.796062 -3.003830 -0.415193\n H 0.571046 0.809850 1.167472\n H 0.501446 -0.840707 0.479336\n H 0.517249 0.543015 -0.599791\n H 3.709937 -0.125937 -1.329986\n H 2.301125 -1.218409 -1.433987\n H 4.564966 -1.482107 0.660566"
  },
  {
    "path": "test/qm7/0839.xyz",
    "content": "16\ncharge = 0\n C 0.975646 0.341039 -0.062267\n C 2.452610 0.006940 -0.037820\n O 2.988507 0.188757 1.275643\n C 2.749628 -1.386789 -0.572791\n C 4.232417 -1.715187 -0.640655\n O 4.839413 -1.825282 0.624304\n H 0.802520 1.340479 0.340861\n H 0.407415 -0.377695 0.538093\n H 0.581757 0.304847 -1.080425\n H 2.996828 0.737538 -0.646613\n H 2.445301 -0.317597 1.888432\n H 2.322758 -1.469867 -1.578907\n H 2.241414 -2.133233 0.051217\n H 4.741888 -0.956382 -1.256522\n H 4.374731 -2.677736 -1.138877\n H 4.573377 -1.040520 1.120528"
  },
  {
    "path": "test/qm7/0840.xyz",
    "content": "16\ncharge = 0\n C 1.565570 1.087303 0.671601\n C 2.139355 -0.068960 -0.119941\n O 3.485288 -0.326236 0.250225\n C 1.301119 -1.344033 0.026665\n C 1.709560 -2.414414 -0.963374\n O 1.374613 -1.823983 1.360451\n H 2.208786 1.965056 0.585103\n H 1.475938 0.814392 1.727232\n H 0.569189 1.354056 0.311178\n H 2.177058 0.195494 -1.182283\n H 3.526294 -0.283240 1.210181\n H 0.249014 -1.081632 -0.128730\n H 1.549393 -2.080484 -1.991321\n H 2.772578 -2.647056 -0.850505\n H 1.127949 -3.324163 -0.802924\n H 2.197715 -2.315492 1.437721"
  },
  {
    "path": "test/qm7/0841.xyz",
    "content": "14\ncharge = 0\n C 1.061548 0.236009 0.135376\n C 2.506082 -0.210247 -0.042728\n O 2.677804 -1.511936 0.425504\n C 2.960388 -0.117721 -1.489594\n C 2.851579 1.200595 -2.194003\n O 3.395967 -1.106876 -2.032399\n H 0.778266 0.106748 1.180483\n H 0.396066 -0.378141 -0.475408\n H 0.924966 1.286225 -0.130481\n H 3.157000 0.480155 0.521761\n H 3.082669 -1.998840 -0.310456\n H 1.821321 1.336713 -2.536844\n H 3.509314 1.210187 -3.061538\n H 3.085220 2.033719 -1.528363"
  },
  {
    "path": "test/qm7/0842.xyz",
    "content": "14\ncharge = 0\n C 0.922094 0.120743 0.004578\n C 2.417234 -0.117136 0.068999\n O 2.839541 -0.436677 1.382766\n C 2.863634 -1.187483 -0.928262\n C 4.356009 -1.345802 -0.985679\n O 4.984848 -1.419488 -2.006948\n H 0.629486 0.879787 0.732141\n H 0.374895 -0.801875 0.227239\n H 0.617030 0.455986 -0.989123\n H 2.935872 0.818880 -0.163694\n H 2.295804 -1.161784 1.705760\n H 2.497053 -0.977237 -1.935586\n H 2.437495 -2.150778 -0.612608\n H 4.863705 -1.389144 -0.000573"
  },
  {
    "path": "test/qm7/0844.xyz",
    "content": "14\ncharge = 0\n C 0.796640 -0.277995 0.112716\n C 2.298675 -0.162519 0.094580\n O 2.656091 1.031420 -0.564004\n C 4.035147 1.227365 -0.630695\n C 4.309835 2.522858 -1.348731\n O 5.413362 2.944385 -1.549429\n H 0.495142 -1.197379 0.618859\n H 0.399677 -0.297379 -0.903909\n H 0.351755 0.568114 0.639648\n H 2.749086 -1.021628 -0.425320\n H 2.701161 -0.155497 1.118878\n H 4.543176 0.415087 -1.174717\n H 4.494915 1.280782 0.369090\n H 3.399138 3.064166 -1.682056"
  },
  {
    "path": "test/qm7/0845.xyz",
    "content": "16\ncharge = 0\n C 0.767642 -0.230868 -0.114518\n C 2.253689 -0.136729 0.117648\n O 2.920335 -0.671623 -1.011134\n C 4.306343 -0.578353 -0.939790\n O 4.882355 -1.402399 0.024144\n C 4.775254 -2.773705 -0.279281\n H 0.224423 0.179673 0.739510\n H 0.463342 -1.271099 -0.246729\n H 0.479577 0.325778 -1.008388\n H 2.543586 -0.685650 1.021210\n H 2.560366 0.910595 0.257495\n H 4.616685 0.440651 -0.675699\n H 4.670324 -0.840338 -1.941712\n H 5.296828 -3.319170 0.506854\n H 5.246649 -3.000471 -1.244956\n H 3.731412 -3.101183 -0.315146"
  },
  {
    "path": "test/qm7/0846.xyz",
    "content": "12\ncharge = 0\n C 0.514010 0.254606 -0.149658\n C 1.916254 -0.122954 0.203572\n O 2.816447 0.634000 0.424698\n O 2.041763 -1.476133 0.242717\n C 3.271533 -1.999061 0.553742\n C 3.445553 -3.307434 0.603629\n H 0.425819 1.337410 -0.178529\n H -0.177620 -0.160058 0.586301\n H 0.249091 -0.170862 -1.119559\n H 4.040197 -1.260738 0.743130\n H 2.636604 -3.998749 0.403860\n H 4.420240 -3.704427 0.850188"
  },
  {
    "path": "test/qm7/0847.xyz",
    "content": "16\ncharge = 0\n C 2.513463 1.140259 -0.064491\n O 2.235716 -0.235689 -0.003945\n C 2.809977 -0.842129 1.101947\n C 3.112409 -2.291375 0.982719\n C 4.238718 -1.290766 1.047810\n C 5.121241 -1.211811 2.259917\n H 2.025019 1.532097 -0.956960\n H 3.592220 1.330761 -0.131461\n H 2.121339 1.668069 0.815434\n H 2.440308 -0.471486 2.059611\n H 2.901161 -2.748133 0.024026\n H 2.935094 -2.925405 1.843634\n H 4.726133 -1.103825 0.095545\n H 4.541220 -1.361918 3.174621\n H 5.612766 -0.237840 2.335152\n H 5.899616 -1.979720 2.237342"
  },
  {
    "path": "test/qm7/0848.xyz",
    "content": "14\ncharge = 0\n C 2.613929 0.988139 0.128276\n O 2.119754 -0.300765 -0.146432\n C 2.741169 -1.273843 0.614826\n C 2.754305 -2.658858 0.063117\n C 4.028467 -1.861380 0.151106\n O 4.972966 -2.164562 1.125719\n H 2.078380 1.684433 -0.517060\n H 3.689253 1.057973 -0.076910\n H 2.441005 1.266965 1.175865\n H 2.630542 -1.168227 1.694111\n H 2.322844 -2.803348 -0.919585\n H 2.616142 -3.471826 0.765188\n H 4.421003 -1.473458 -0.786977\n H 5.382640 -3.003943 0.899076"
  },
  {
    "path": "test/qm7/0849.xyz",
    "content": "16\ncharge = 0\n C 2.915216 0.479767 -0.829585\n O 2.105256 -0.063496 0.177557\n C 2.704912 -1.138913 0.831916\n C 1.854457 -1.794888 1.917877\n C 2.433480 -3.152699 1.473415\n C 2.800370 -2.506723 0.122398\n H 2.374749 1.317522 -1.270846\n H 3.133823 -0.253731 -1.617137\n H 3.869074 0.846188 -0.424081\n H 3.690724 -0.842820 1.224327\n H 0.798656 -1.709333 1.651704\n H 1.993661 -1.471095 2.949868\n H 1.759302 -4.008952 1.457229\n H 3.322536 -3.421343 2.047270\n H 1.983559 -2.606622 -0.596880\n H 3.740315 -2.790472 -0.353223"
  },
  {
    "path": "test/qm7/0850.xyz",
    "content": "16\ncharge = 0\n C 1.150844 0.822853 -0.129323\n O 1.955578 0.599655 -1.259768\n C 2.686670 -0.589807 -1.216653\n C 3.820663 -0.610105 -0.230390\n C 2.856096 -1.232638 -2.546753\n C 1.935122 -1.850779 -1.524746\n H 0.549317 1.708264 -0.336845\n H 1.745119 1.009999 0.773262\n H 0.482453 -0.026138 0.062312\n H 3.464324 -0.535554 0.800345\n H 4.502033 0.223181 -0.420576\n H 4.383760 -1.541026 -0.316831\n H 3.796990 -1.723705 -2.763151\n H 2.392630 -0.731413 -3.386739\n H 2.238712 -2.770517 -1.039087\n H 0.871488 -1.760161 -1.707658"
  },
  {
    "path": "test/qm7/0851.xyz",
    "content": "14\ncharge = 0\n C 2.730396 -1.038502 0.065751\n O 2.157506 0.222890 0.293765\n C 2.834013 1.248048 -0.359850\n C 2.274748 2.636860 -0.076387\n O 3.571974 3.124612 0.296233\n C 4.119677 1.799726 0.278372\n H 2.123426 -1.773388 0.594047\n H 3.759691 -1.093330 0.444434\n H 2.739961 -1.285482 -1.004742\n H 2.944949 1.020352 -1.428314\n H 1.574149 2.636670 0.765815\n H 1.850141 3.192838 -0.916010\n H 4.291234 1.411486 1.289841\n H 5.044155 1.747230 -0.303367"
  },
  {
    "path": "test/qm7/0852.xyz",
    "content": "16\ncharge = 0\n C 1.161369 -0.050389 0.503412\n O 2.555891 0.060403 0.510581\n C 2.996677 1.293545 -0.000335\n C 4.489555 1.332470 -0.007180\n C 5.181497 2.657781 0.089378\n C 5.224999 1.702160 1.241777\n H 0.905069 -1.030086 0.907634\n H 0.752771 0.031874 -0.514208\n H 0.689894 0.724223 1.125592\n H 2.605879 2.121563 0.614831\n H 2.604220 1.435981 -1.020563\n H 4.954854 0.585185 -0.641290\n H 4.564165 3.543150 0.189175\n H 6.082277 2.806224 -0.492393\n H 4.631560 1.935508 2.117728\n H 6.157833 1.195689 1.454351"
  },
  {
    "path": "test/qm7/0853.xyz",
    "content": "14\ncharge = 0\n C 1.697447 0.296731 0.884359\n O 3.026086 0.648974 0.613110\n C 3.376490 0.425073 -0.725371\n C 4.780410 0.903870 -0.935790\n C 5.911999 -0.011847 -0.876853\n O 5.405325 0.446095 -2.121588\n H 1.509644 0.507469 1.937235\n H 1.517013 -0.770979 0.697209\n H 0.993742 0.878571 0.272829\n H 2.695406 0.969611 -1.398860\n H 3.312313 -0.642784 -0.984302\n H 4.952868 1.953649 -0.703892\n H 5.732017 -1.062229 -0.660403\n H 6.895941 0.364607 -0.609992"
  },
  {
    "path": "test/qm7/0854.xyz",
    "content": "16\ncharge = 0\n C 1.254124 0.622029 0.069200\n O 2.646028 0.463747 -0.052171\n C 3.248427 -0.114804 1.019463\n C 4.558749 -0.341669 1.079965\n C 5.488128 0.022038 -0.031338\n C 5.155601 -0.982752 2.290476\n H 0.904417 1.091856 -0.849331\n H 0.996501 1.265860 0.918613\n H 0.749795 -0.344256 0.188955\n H 2.586210 -0.386758 1.839490\n H 4.960758 0.481892 -0.866190\n H 6.015894 -0.863822 -0.402075\n H 6.257100 0.720134 0.318051\n H 4.400108 -1.210786 3.045198\n H 5.907778 -0.332701 2.751912\n H 5.666552 -1.917218 2.031702"
  },
  {
    "path": "test/qm7/0855.xyz",
    "content": "14\ncharge = 0\n C 3.531261 -0.774593 0.770468\n O 2.648874 0.055141 0.050042\n C 3.008351 0.386155 -1.197930\n C 4.114077 0.027549 -1.864395\n C 4.356972 0.472381 -3.217251\n C 5.429199 0.160892 -3.947079\n H 3.078070 -0.933084 1.747237\n H 4.508723 -0.296039 0.892359\n H 3.664002 -1.737766 0.266503\n H 2.257726 1.024043 -1.654325\n H 4.861180 -0.610020 -1.403947\n H 3.592266 1.110942 -3.656193\n H 6.218257 -0.472066 -3.553922\n H 5.550031 0.528866 -4.958056"
  },
  {
    "path": "test/qm7/0856.xyz",
    "content": "12\ncharge = 0\n C 0.914580 -0.482963 0.279311\n O 2.294004 -0.200048 0.159079\n C 2.961128 -0.953086 -0.725261\n C 4.271579 -0.793160 -0.941333\n C 4.985385 -1.580532 -1.870224\n C 5.622713 -2.235554 -2.655086\n H 0.518213 0.202338 1.026183\n H 0.751260 -1.512778 0.612807\n H 0.394879 -0.320435 -0.670377\n H 2.383832 -1.703854 -1.261186\n H 4.810633 -0.032188 -0.385253\n H 6.181195 -2.816642 -3.349360"
  },
  {
    "path": "test/qm7/0857.xyz",
    "content": "14\ncharge = 0\n C 1.256181 -0.257135 -0.677380\n O 2.649024 -0.082968 -0.600401\n C 3.115750 1.183118 -0.593743\n C 2.359229 2.287553 -0.654560\n C 4.571353 1.253356 -0.511514\n C 5.381245 0.201081 -0.448464\n H 1.078900 -1.331399 -0.670499\n H 0.852966 0.172837 -1.600744\n H 0.751024 0.201066 0.179898\n H 1.281033 2.269878 -0.716013\n H 2.844126 3.253375 -0.642103\n H 4.978268 2.259248 -0.504159\n H 4.992248 -0.809611 -0.454718\n H 6.455162 0.328012 -0.388987"
  },
  {
    "path": "test/qm7/0858.xyz",
    "content": "12\ncharge = 0\n C 2.972945 -0.762278 -0.871143\n O 2.268911 -0.147110 0.188162\n C 2.979344 0.432279 1.188564\n C 2.338097 1.019603 2.202366\n C 4.405583 0.396615 1.127018\n C 5.606741 0.368340 1.078341\n H 2.211236 -1.151838 -1.544665\n H 3.597553 -1.585797 -0.514183\n H 3.599582 -0.044649 -1.407853\n H 1.256478 1.035718 2.230195\n H 2.898959 1.481889 3.000187\n H 6.670562 0.348278 1.043762"
  },
  {
    "path": "test/qm7/0859.xyz",
    "content": "16\ncharge = 0\n C 2.916793 -0.184960 -1.113813\n O 2.296846 -0.470335 0.112225\n C 3.098021 -0.735381 1.179444\n C 2.263758 -1.015115 2.392176\n C 4.433111 -0.743095 1.143105\n C 5.307672 -1.034640 2.317337\n H 2.115709 -0.004184 -1.829378\n H 3.529137 -1.026536 -1.458139\n H 3.550332 0.706964 -1.043938\n H 1.209056 -0.939217 2.129804\n H 2.469218 -0.302441 3.193956\n H 2.447854 -2.018081 2.783511\n H 4.940251 -0.526177 0.210031\n H 4.733463 -1.243835 3.220821\n H 5.972655 -0.192777 2.538569\n H 5.951923 -1.900501 2.129990"
  },
  {
    "path": "test/qm7/0860.xyz",
    "content": "18\ncharge = 0\n C 2.531525 -0.732470 -1.043453\n O 2.250566 -0.053342 0.148748\n C 2.835841 -0.559720 1.349933\n C 2.334754 0.391929 2.423792\n C 2.352214 -1.976549 1.639987\n C 4.358432 -0.513211 1.279330\n H 2.001424 -0.200616 -1.834688\n H 2.176703 -1.770533 -1.033111\n H 3.600750 -0.732011 -1.289100\n H 1.243559 0.379631 2.457975\n H 2.657959 1.411304 2.203702\n H 2.719134 0.106864 3.405300\n H 1.260510 -2.013313 1.630136\n H 2.698049 -2.297674 2.624921\n H 2.731017 -2.695206 0.910154\n H 4.694480 0.491438 1.012834\n H 4.755369 -1.218621 0.546218\n H 4.787956 -0.773319 2.249212"
  },
  {
    "path": "test/qm7/0861.xyz",
    "content": "16\ncharge = 0\n C 4.234726 1.279757 1.824514\n O 3.302233 2.134959 1.218194\n C 3.330742 2.099038 -0.196964\n C 2.091609 2.827843 -0.675005\n C 4.581551 2.728941 -0.733438\n C 5.450029 2.123714 -1.529934\n H 4.100295 1.370828 2.902677\n H 5.268015 1.544663 1.569790\n H 4.065018 0.233471 1.533123\n H 3.294249 1.049833 -0.532828\n H 2.116555 3.869340 -0.346138\n H 1.197710 2.358422 -0.260367\n H 2.032148 2.808235 -1.764441\n H 4.746594 3.760697 -0.426570\n H 5.306071 1.093041 -1.841271\n H 6.330054 2.631838 -1.907553"
  },
  {
    "path": "test/qm7/0862.xyz",
    "content": "14\ncharge = 0\n C 2.295790 -0.556986 -1.037799\n O 2.132394 0.159345 0.159784\n C 2.724984 1.437484 0.141740\n C 2.296907 2.156039 1.407373\n C 4.187202 1.368695 0.031863\n C 5.383732 1.317434 -0.052460\n H 1.769482 -1.503574 -0.917384\n H 3.352769 -0.757058 -1.248952\n H 1.863444 -0.013716 -1.889585\n H 2.354024 1.994756 -0.734514\n H 2.651597 1.610119 2.282371\n H 1.208051 2.212117 1.441841\n H 2.710168 3.164982 1.430730\n H 6.444908 1.270833 -0.123086"
  },
  {
    "path": "test/qm7/0863.xyz",
    "content": "16\ncharge = 0\n C 1.878982 -0.300291 0.722057\n O 3.182452 0.005637 0.315205\n C 3.206374 0.944353 -0.734659\n C 4.609299 1.152936 -1.182659\n C 5.203660 2.337458 -1.243544\n C 6.593440 2.576973 -1.722187\n H 1.947656 -1.033546 1.526092\n H 1.287894 -0.728434 -0.100567\n H 1.351624 0.588616 1.097147\n H 2.762167 1.898441 -0.411125\n H 2.593552 0.567871 -1.571919\n H 5.149930 0.257277 -1.482913\n H 4.643072 3.215411 -0.923774\n H 7.083332 1.644881 -2.009551\n H 7.197620 3.057516 -0.946198\n H 6.602946 3.248993 -2.586397"
  },
  {
    "path": "test/qm7/0864.xyz",
    "content": "18\ncharge = 0\n C 1.636673 -0.872935 -0.589452\n O 2.930018 -0.406269 -0.333043\n C 3.594848 0.006069 -1.498844\n C 4.988578 0.494262 -1.154572\n C 5.824178 -0.611652 -0.527610\n C 5.658763 1.064571 -2.395869\n H 1.195725 -1.168524 0.363115\n H 1.645883 -1.742735 -1.261863\n H 1.008429 -0.093808 -1.044774\n H 3.024742 0.810681 -1.991134\n H 3.658786 -0.831780 -2.214925\n H 4.870440 1.299554 -0.419204\n H 5.979540 -1.428304 -1.240621\n H 5.331975 -1.023062 0.354535\n H 6.807743 -0.238913 -0.230549\n H 5.781739 0.293642 -3.163332\n H 6.652111 1.451846 -2.158278\n H 5.076618 1.881058 -2.831489"
  },
  {
    "path": "test/qm7/0865.xyz",
    "content": "16\ncharge = 0\n C 1.595240 -0.506855 0.357116\n O 2.966804 -0.306897 0.163252\n C 3.232899 0.556365 -0.915591\n C 4.707717 0.791727 -1.027818\n C 5.393689 1.264310 0.212277\n C 5.336067 0.612396 -2.184266\n H 1.476517 -1.175718 1.209891\n H 1.124779 -0.967331 -0.523230\n H 1.075699 0.438414 0.570145\n H 2.720185 1.520133 -0.747076\n H 2.840891 0.135989 -1.852905\n H 4.942626 2.194132 0.575191\n H 6.456044 1.437989 0.037938\n H 5.281649 0.529117 1.012826\n H 4.812070 0.253530 -3.063546\n H 6.394715 0.822418 -2.291605"
  },
  {
    "path": "test/qm7/0866.xyz",
    "content": "14\ncharge = 0\n C 0.906026 0.048608 -0.032216\n O 2.306473 0.066180 0.002318\n C 2.804615 -0.610654 1.130538\n C 4.256411 -0.579821 1.145077\n C 5.457346 -0.566621 1.176974\n C 6.906804 -0.542678 1.203244\n H 0.595746 0.587556 -0.927152\n H 0.472289 0.542453 0.849137\n H 0.514310 -0.977546 -0.080799\n H 2.457867 -1.656744 1.129392\n H 2.416606 -0.148214 2.052566\n H 7.277105 -0.094350 2.128506\n H 7.295710 0.044398 0.367484\n H 7.320141 -1.551307 1.125752"
  },
  {
    "path": "test/qm7/0867.xyz",
    "content": "16\ncharge = 0\n C 1.037890 0.011921 -0.198766\n O 2.428054 -0.137273 -0.138073\n C 2.827267 -1.077358 0.825880\n C 4.342687 -1.145412 0.853738\n C 4.980299 0.131176 1.292960\n C 5.817094 0.245391 2.314906\n H 0.817617 0.750213 -0.970298\n H 0.627016 0.363777 0.758059\n H 0.541228 -0.933526 -0.459903\n H 2.411565 -2.067722 0.581987\n H 2.441233 -0.791599 1.816966\n H 4.682165 -1.399315 -0.157627\n H 4.646154 -1.963333 1.514055\n H 4.714753 1.013885 0.716612\n H 6.103981 -0.614818 2.912975\n H 6.250497 1.200092 2.590038"
  },
  {
    "path": "test/qm7/0868.xyz",
    "content": "14\ncharge = 0\n C 2.008321 0.380230 0.843876\n O 3.282531 0.385670 0.261265\n C 3.233460 0.268699 -1.133981\n C 4.661467 0.285953 -1.654435\n C 4.718637 0.169602 -3.100298\n C 4.741246 0.071566 -4.296455\n H 2.139980 0.473834 1.921803\n H 1.471077 -0.554169 0.629743\n H 1.397177 1.219922 0.484698\n H 2.661942 1.098735 -1.575081\n H 2.736231 -0.666985 -1.429645\n H 5.217932 -0.534921 -1.191529\n H 5.144377 1.214835 -1.335518\n H 4.771924 -0.014961 -5.356632"
  },
  {
    "path": "test/qm7/0869.xyz",
    "content": "16\ncharge = 0\n C 1.037353 0.159992 0.019822\n O 2.434186 0.104230 -0.093233\n C 2.874047 -0.956743 -0.916264\n C 4.382512 -0.927573 -1.019791\n C 4.925056 0.360982 -1.616820\n O 4.807603 1.464526 -0.751391\n H 0.790933 0.996125 0.674163\n H 0.638012 -0.764679 0.457125\n H 0.561131 0.317107 -0.957297\n H 2.423716 -0.854542 -1.916706\n H 2.531185 -1.914598 -0.497599\n H 4.689238 -1.772880 -1.645393\n H 4.823828 -1.078076 -0.029440\n H 4.420072 0.556287 -2.577257\n H 5.990777 0.247985 -1.833022\n H 3.917551 1.429656 -0.380407"
  },
  {
    "path": "test/qm7/0870.xyz",
    "content": "14\ncharge = 0\n C 3.432422 -0.563719 1.121943\n O 2.619189 0.130412 0.204183\n C 3.248951 0.807327 -0.768834\n C 4.559496 0.912236 -0.992663\n C 5.089083 1.721554 -2.126200\n O 5.877916 2.819216 -1.696190\n H 2.759543 -1.049970 1.825888\n H 4.093113 0.123745 1.660860\n H 4.041444 -1.318829 0.613557\n H 2.527096 1.296530 -1.416866\n H 5.286956 0.431972 -0.347389\n H 4.258002 2.057832 -2.762444\n H 5.755498 1.123513 -2.753916\n H 5.365192 3.298671 -1.039429"
  },
  {
    "path": "test/qm7/0871.xyz",
    "content": "12\ncharge = 0\n C 3.930641 0.583935 0.711643\n O 2.984033 -0.056379 -0.125944\n C 3.432711 -1.009038 -0.930302\n C 4.688021 -1.465623 -1.068283\n C 4.939449 -2.527601 -2.024135\n O 6.019985 -3.022814 -2.240631\n H 3.377651 1.322987 1.286803\n H 4.701785 1.078572 0.114609\n H 4.399109 -0.137759 1.386531\n H 2.624195 -1.428196 -1.523566\n H 5.530349 -1.085442 -0.504244\n H 4.037472 -2.878641 -2.574481"
  },
  {
    "path": "test/qm7/0872.xyz",
    "content": "14\ncharge = 0\n C 1.301720 -0.195334 -0.115536\n O 2.695721 -0.160513 -0.309683\n C 3.148339 -0.207774 -1.584649\n C 2.399745 -0.333583 -2.678117\n C 4.643249 -0.113407 -1.586142\n O 5.114989 1.030890 -0.911781\n H 1.134510 -0.111492 0.956964\n H 0.878383 -1.137884 -0.478068\n H 0.813701 0.638319 -0.631006\n H 1.323915 -0.437003 -2.654870\n H 2.881522 -0.338403 -3.645654\n H 5.003748 -0.055348 -2.612847\n H 5.052447 -1.028699 -1.132431\n H 4.691520 1.044820 -0.048259"
  },
  {
    "path": "test/qm7/0873.xyz",
    "content": "12\ncharge = 0\n C 2.287896 -0.826832 -0.112226\n O 3.581888 -0.505125 -0.562855\n C 3.751652 -0.410794 -1.896861\n C 2.839533 -0.585537 -2.853061\n C 5.164156 -0.066626 -2.215919\n O 5.593825 0.079702 -3.327298\n H 2.335563 -0.860003 0.974501\n H 1.970630 -1.802429 -0.496351\n H 1.563810 -0.066873 -0.425532\n H 1.806565 -0.835661 -2.658430\n H 3.164075 -0.467559 -3.877994\n H 5.806098 0.047366 -1.318772"
  },
  {
    "path": "test/qm7/0874.xyz",
    "content": "16\ncharge = 0\n C 1.266412 -0.115171 -0.420398\n O 2.606532 -0.509254 -0.295716\n C 2.903523 -1.225111 0.892563\n C 2.432710 -2.664835 0.834115\n C 4.407250 -1.126758 1.053904\n O 4.843200 0.207185 1.100361\n H 1.191721 0.502482 -1.315886\n H 0.941121 0.475069 0.446946\n H 0.590342 -0.971329 -0.532556\n H 2.430241 -0.706013 1.740752\n H 2.894077 -3.181690 -0.010736\n H 1.348748 -2.731913 0.725992\n H 2.703886 -3.190864 1.752742\n H 4.885813 -1.674793 0.228073\n H 4.708013 -1.601109 1.991010\n H 4.421201 0.647393 0.354355"
  },
  {
    "path": "test/qm7/0875.xyz",
    "content": "14\ncharge = 0\n C 4.155860 -1.849411 0.764445\n O 3.563163 -1.312394 1.921121\n C 3.545378 0.091945 1.927850\n C 2.635177 0.549610 3.051762\n C 4.936813 0.644773 2.174449\n O 5.324956 1.708242 1.781501\n H 4.121818 -2.934590 0.857035\n H 5.203287 -1.538633 0.652309\n H 3.608751 -1.548700 -0.138692\n H 3.187277 0.486877 0.965921\n H 3.005621 0.189585 4.014415\n H 1.633799 0.145474 2.897028\n H 2.582610 1.638853 3.077080\n H 5.577191 -0.018930 2.799665"
  },
  {
    "path": "test/qm7/0876.xyz",
    "content": "16\ncharge = 0\n C 3.011799 0.522597 0.930179\n O 3.999244 0.232562 -0.020078\n C 3.555554 -0.652177 -1.020128\n C 4.738558 -0.987415 -1.908538\n C 5.257976 0.218718 -2.671331\n O 5.758529 -1.596718 -1.142477\n H 3.448008 1.200151 1.664634\n H 2.667699 -0.386265 1.442350\n H 2.142446 1.010763 0.469042\n H 2.745180 -0.196163 -1.608972\n H 3.171058 -1.574922 -0.561683\n H 4.407932 -1.750777 -2.620727\n H 5.559524 1.009765 -1.981253\n H 4.491109 0.622206 -3.338168\n H 6.122819 -0.068250 -3.271185\n H 5.903066 -1.026676 -0.379364"
  },
  {
    "path": "test/qm7/0877.xyz",
    "content": "14\ncharge = 0\n C 1.262486 0.213711 -0.769816\n O 2.649800 0.370204 -0.904865\n C 3.196197 1.175866 0.097582\n C 4.696696 1.335796 -0.059174\n C 5.360260 0.644467 -1.209792\n O 5.295029 2.008684 0.742439\n H 0.922993 -0.423441 -1.586245\n H 0.741954 1.179205 -0.829398\n H 1.003347 -0.261318 0.186151\n H 3.013408 0.755748 1.098695\n H 2.755784 2.184900 0.090502\n H 4.918249 0.979768 -2.151497\n H 5.173539 -0.431131 -1.156416\n H 6.428587 0.850349 -1.191857"
  },
  {
    "path": "test/qm7/0878.xyz",
    "content": "14\ncharge = 0\n C 1.680689 0.407627 -0.337872\n O 3.013483 0.216581 0.052965\n C 3.236495 -1.053529 0.605873\n C 4.706075 -1.181451 0.953882\n C 5.597205 -1.216663 -0.255554\n O 6.552370 -1.936543 -0.365919\n H 1.599349 1.414137 -0.747861\n H 0.995028 0.313631 0.515480\n H 1.378575 -0.316622 -1.106748\n H 2.937151 -1.838007 -0.107699\n H 2.626194 -1.191269 1.510959\n H 4.895408 -2.073052 1.554841\n H 4.992398 -0.305525 1.549367\n H 5.318680 -0.514034 -1.068295"
  },
  {
    "path": "test/qm7/0879.xyz",
    "content": "16\ncharge = 0\n C 3.463752 0.549317 1.444355\n O 4.218168 -0.175939 0.514246\n C 3.416237 -0.889405 -0.387358\n C 4.327606 -1.627526 -1.338269\n O 3.525681 -2.341593 -2.239402\n C 4.280080 -3.064767 -3.171144\n H 4.161587 1.068804 2.101358\n H 2.827746 -0.110945 2.050418\n H 2.819527 1.290462 0.950962\n H 2.760738 -0.210858 -0.953248\n H 2.772176 -1.607436 0.141753\n H 4.983487 -2.305653 -0.772313\n H 4.971282 -0.909464 -1.867801\n H 3.582259 -3.586029 -3.826754\n H 4.927248 -3.804298 -2.679181\n H 4.913116 -2.402761 -3.778410"
  },
  {
    "path": "test/qm7/0880.xyz",
    "content": "14\ncharge = 0\n C 3.912459 1.066480 -0.701447\n O 2.827952 0.284549 -0.276137\n C 3.125213 -0.817723 0.458072\n C 4.346540 -1.225840 0.811917\n O 4.643801 -2.328113 1.546125\n C 3.559300 -3.110102 1.971345\n H 3.495880 1.897172 -1.269033\n H 4.590735 0.491243 -1.343968\n H 4.480364 1.457916 0.151812\n H 2.224724 -1.348833 0.734824\n H 5.247028 -0.694725 0.535173\n H 3.975886 -3.940850 2.538844\n H 2.991405 -3.501450 1.118039\n H 2.881013 -2.534944 2.613925"
  },
  {
    "path": "test/qm7/0881.xyz",
    "content": "16\ncharge = 0\n C 3.802907 -1.049823 -0.586694\n O 2.837700 -1.386931 0.381115\n C 2.915108 -0.614021 1.543808\n C 1.673511 -0.901682 2.355979\n O 4.117090 -0.820283 2.239517\n C 4.297101 -2.112808 2.772464\n H 3.619011 -1.680704 -1.456168\n H 4.820770 -1.221772 -0.223067\n H 3.712081 0.003261 -0.884488\n H 2.961417 0.450929 1.275211\n H 1.561314 -1.972622 2.531420\n H 0.794189 -0.556213 1.811439\n H 1.723490 -0.382610 3.314274\n H 5.341231 -2.181778 3.078120\n H 4.091319 -2.889891 2.029406\n H 3.665491 -2.284524 3.651443"
  },
  {
    "path": "test/qm7/0882.xyz",
    "content": "12\ncharge = 0\n C 1.282735 0.065614 0.600569\n O 2.682602 -0.032917 0.363937\n C 3.107263 0.515543 -0.784315\n O 2.376345 1.057141 -1.571946\n C 4.570974 0.357984 -0.928779\n C 5.198906 0.830966 -1.996083\n H 1.106824 -0.420529 1.557662\n H 0.723522 -0.435329 -0.191120\n H 0.972885 1.111014 0.640176\n H 5.090864 -0.155883 -0.128564\n H 4.641171 1.339453 -2.774982\n H 6.269909 0.724324 -2.117966"
  },
  {
    "path": "test/qm7/0883.xyz",
    "content": "10\ncharge = 0\n C 1.457858 0.796896 0.420906\n O 2.816189 0.418040 0.207648\n C 3.215718 0.454957 -1.063943\n O 2.525261 0.775187 -1.992972\n C 4.600435 0.056586 -1.186886\n C 5.744379 -0.265300 -1.346678\n H 1.293632 0.708948 1.492051\n H 0.785949 0.134596 -0.126480\n H 1.290950 1.822751 0.089857\n H 6.760708 -0.551462 -1.487514"
  },
  {
    "path": "test/qm7/0884.xyz",
    "content": "14\ncharge = 0\n C 2.968023 1.235982 -0.201080\n O 2.401928 -0.010030 0.145006\n C 2.883894 -1.061516 -0.587657\n O 4.227610 -1.311028 -0.219529\n C 4.851889 -2.316168 -0.857109\n C 4.359459 -3.134095 -1.784132\n H 2.433732 1.995407 0.368209\n H 2.844551 1.436659 -1.273179\n H 4.031474 1.276486 0.049829\n H 2.851817 -0.856159 -1.670760\n H 2.269862 -1.936652 -0.351623\n H 5.876397 -2.401946 -0.510712\n H 3.344249 -3.086287 -2.153409\n H 5.005124 -3.897544 -2.194945"
  },
  {
    "path": "test/qm7/0885.xyz",
    "content": "10\ncharge = 0\n O 1.433583 -0.254828 -0.073860\n C 0.475959 -1.241799 -0.077362\n C -0.826943 -1.010538 -0.083266\n O -1.386404 0.245708 -0.086638\n C -0.428779 1.232679 -0.083346\n C 0.874122 1.001418 -0.077443\n H 0.890292 -2.238550 -0.074827\n H -1.558996 -1.803811 -0.085925\n H -0.843111 2.229430 -0.086070\n H 1.606177 1.794690 -0.074973"
  },
  {
    "path": "test/qm7/0887.xyz",
    "content": "12\ncharge = 0\n O 1.016849 0.221822 -0.070461\n C 2.398317 0.088915 -0.036475\n C 3.090214 -0.675550 -1.111664\n C 3.141669 0.841274 -1.098416\n C 4.360690 1.520542 -0.787488\n C 5.389136 2.083205 -0.523416\n H 0.626357 -0.615114 0.196473\n H 2.846362 0.086822 0.954131\n H 2.470902 -1.122447 -1.879246\n H 4.000422 -1.207382 -0.866962\n H 2.499480 1.330135 -1.823128\n H 6.297203 2.586571 -0.290848"
  },
  {
    "path": "test/qm7/0888.xyz",
    "content": "12\ncharge = 0\n O 1.072467 0.277551 0.025716\n C 2.451164 0.135205 0.063301\n C 3.148580 -0.666305 -0.967252\n C 3.194763 0.851886 -1.028438\n C 4.456407 1.528142 -0.694662\n O 4.857892 2.533334 -1.215767\n H 0.675095 -0.535524 0.350338\n H 2.896165 0.171140 1.056432\n H 2.545823 -1.143174 -1.729348\n H 4.057044 -1.189685 -0.692040\n H 2.583741 1.332851 -1.781983\n H 5.049958 1.027768 0.106212"
  },
  {
    "path": "test/qm7/0889.xyz",
    "content": "14\ncharge = 0\n O 1.025832 -0.013820 -0.107921\n C 2.417257 0.098896 -0.037538\n C 3.072904 1.137457 0.894954\n C 4.142563 0.077533 1.221200\n C 3.127114 -0.988637 0.768743\n O 3.544645 -2.176991 0.169250\n H 0.681488 0.674497 -0.682143\n H 2.868310 0.159543 -1.040277\n H 2.424827 1.329971 1.752140\n H 3.396947 2.084872 0.464207\n H 4.527071 0.018363 2.238627\n H 4.986003 0.133219 0.526761\n H 2.483245 -1.274383 1.604730\n H 4.114494 -1.959700 -0.573454"
  },
  {
    "path": "test/qm7/0890.xyz",
    "content": "12\ncharge = 0\n O 0.916892 0.091038 0.151066\n C 2.303324 0.148434 0.132473\n C 3.065168 1.175099 1.012196\n C 4.089626 0.082700 1.390399\n C 3.064348 -0.938497 0.899947\n O 2.840460 -2.079979 1.153536\n H 0.563802 0.496431 -0.643090\n H 2.710020 0.171452 -0.889062\n H 2.449908 1.459971 1.866484\n H 3.440514 2.067822 0.513707\n H 4.385620 -0.010421 2.434998\n H 4.986107 0.088749 0.765656"
  },
  {
    "path": "test/qm7/0891.xyz",
    "content": "16\ncharge = 0\n O 0.938389 -0.040478 -0.169099\n C 2.338671 0.007085 0.000774\n C 2.848195 1.128207 0.898583\n C 4.258829 0.669084 1.250504\n C 4.158465 -0.869268 1.360197\n C 2.816356 -1.251178 0.711384\n H 0.661413 0.750686 -0.637394\n H 2.833905 0.084647 -0.980383\n H 2.212542 1.163774 1.790117\n H 2.818237 2.112902 0.423807\n H 4.639324 1.133264 2.162044\n H 4.948113 0.943753 0.446592\n H 4.189139 -1.193150 2.402284\n H 5.001503 -1.351705 0.861725\n H 2.068105 -1.498517 1.469886\n H 2.887922 -2.106596 0.037890"
  },
  {
    "path": "test/qm7/0892.xyz",
    "content": "14\ncharge = 0\n O 1.297231 -0.104024 0.806669\n C 2.390572 -0.069252 0.311063\n C 3.222376 1.181208 0.074955\n C 4.361489 0.728764 -0.831577\n C 4.587851 -0.734788 -0.434789\n C 3.181283 -1.268208 -0.187535\n H 3.600093 1.498406 1.054792\n H 2.604655 1.994437 -0.307727\n H 5.261181 1.337675 -0.731977\n H 4.047128 0.781925 -1.878886\n H 5.170759 -0.779380 0.490809\n H 5.136945 -1.297645 -1.190981\n H 3.105367 -2.103271 0.509804\n H 2.710380 -1.588746 -1.125009"
  },
  {
    "path": "test/qm7/0893.xyz",
    "content": "10\ncharge = 0\n O 0.827873 -0.001080 -0.060116\n C 2.030326 -0.001060 -0.065359\n C 2.935951 1.197763 -0.069182\n C 4.188919 0.746271 -0.074734\n C 4.188943 -0.748319 -0.074985\n C 2.935989 -1.199853 -0.069587\n H 2.580570 2.217127 -0.067473\n H 5.092223 1.341988 -0.078595\n H 5.092266 -1.344007 -0.079047\n H 2.580640 -2.219229 -0.068221"
  },
  {
    "path": "test/qm7/0894.xyz",
    "content": "12\ncharge = 0\n O 1.171725 -0.095963 0.555239\n C 2.310113 -0.096216 0.178631\n C 3.157528 -1.332698 -0.101780\n C 4.469529 -0.762003 -0.536059\n C 4.469788 0.568608 -0.536171\n C 3.158009 1.139887 -0.101989\n H 2.669519 -1.951299 -0.863078\n H 3.220118 -1.951160 0.800431\n H 5.316095 -1.377034 -0.816272\n H 5.316594 1.183262 -0.816487\n H 2.670242 1.758549 -0.863392\n H 3.220841 1.758478 0.800117"
  },
  {
    "path": "test/qm7/0895.xyz",
    "content": "12\ncharge = 0\n O 1.029412 0.022535 -0.540140\n C 2.179870 0.033391 -0.179546\n C 3.052126 -1.193769 0.061871\n C 4.409858 -0.650219 0.503058\n C 4.231603 0.837497 0.486927\n C 3.008994 1.217029 0.113307\n H 3.100742 -1.779980 -0.858170\n H 2.575074 -1.825050 0.814459\n H 5.224074 -0.948132 -0.165639\n H 4.700020 -0.992740 1.501737\n H 5.035842 1.512967 0.757773\n H 2.637785 2.229181 0.024262"
  },
  {
    "path": "test/qm7/0896.xyz",
    "content": "12\ncharge = 0\n O 0.824112 0.004641 0.278452\n C 2.220921 0.064274 0.101164\n C 2.776739 1.230999 -0.672816\n C 3.599557 0.769317 -1.620427\n C 3.583658 -0.699091 -1.603684\n C 2.752278 -1.121778 -0.645766\n H 0.552166 0.766767 0.795793\n H 2.734706 0.066509 1.083487\n H 2.571591 2.265903 -0.431970\n H 4.193593 1.367143 -2.300115\n H 4.162020 -1.325283 -2.270657\n H 2.505968 -2.140692 -0.382761"
  },
  {
    "path": "test/qm7/0897.xyz",
    "content": "14\ncharge = 0\n O 1.057828 0.033264 -0.065394\n C 2.473549 -0.034382 -0.102018\n C 2.970157 -1.256135 -0.898546\n C 3.260898 -0.699127 -2.259458\n C 3.254784 0.628217 -2.257357\n C 2.953225 1.184464 -0.898991\n H 0.728390 -0.765376 0.354665\n H 2.869558 -0.032321 0.920821\n H 2.216419 -2.051376 -0.910016\n H 3.872875 -1.687836 -0.448334\n H 3.470244 -1.320605 -3.122281\n H 3.461056 1.252341 -3.119026\n H 2.175041 1.952434 -0.903903\n H 3.845976 1.634448 -0.449073"
  },
  {
    "path": "test/qm7/0898.xyz",
    "content": "14\ncharge = 0\n O 1.072101 0.099106 -0.107430\n C 2.492689 0.015280 -0.058310\n C 3.015537 -1.261866 0.624056\n C 3.358100 -0.865261 2.067614\n C 3.432077 0.629604 1.998419\n C 2.983331 1.107233 0.844411\n H 0.762095 -0.486260 -0.803201\n H 2.892029 0.113948 -1.076695\n H 3.919664 -1.600359 0.111665\n H 2.280618 -2.066965 0.562161\n H 4.295582 -1.314754 2.407710\n H 2.589313 -1.175893 2.784399\n H 3.787422 1.237507 2.823219\n H 2.898351 2.154200 0.580583"
  },
  {
    "path": "test/qm7/0899.xyz",
    "content": "10\ncharge = 0\n O 0.971426 -0.215453 0.028002\n C 2.291574 -0.007369 0.032944\n C 3.085018 1.093863 0.034035\n C 4.422822 0.582742 0.040417\n C 4.323456 -0.762145 0.042616\n O 3.007194 -1.133945 0.038010\n H 0.526567 0.636103 0.024632\n H 2.768227 2.124172 0.030768\n H 5.336744 1.155198 0.043003\n H 5.036262 -1.567966 0.047052"
  },
  {
    "path": "test/qm7/0900.xyz",
    "content": "12\ncharge = 0\n O 1.279571 -0.143838 0.285051\n C 2.420065 -0.017551 -0.038637\n C 3.268675 1.236447 -0.033662\n C 4.449148 0.869826 -0.916914\n C 4.510649 -0.643050 -0.737243\n O 3.167713 -1.055772 -0.478672\n H 3.569417 1.424649 1.002038\n H 2.681172 2.090052 -0.366823\n H 5.382823 1.358292 -0.638399\n H 4.234982 1.116088 -1.959389\n H 5.132088 -0.928599 0.117797\n H 4.860289 -1.179045 -1.619268"
  },
  {
    "path": "test/qm7/0901.xyz",
    "content": "10\ncharge = 0\n O 1.134611 0.144667 0.407616\n C 2.271095 0.018488 0.085504\n C 3.124913 -1.231186 -0.010545\n C 4.436702 -0.692095 -0.468927\n C 4.304645 0.620173 -0.595509\n O 3.049534 1.091426 -0.281691\n H 2.657253 -1.934824 -0.705699\n H 3.154597 -1.723494 0.966085\n H 5.332356 -1.260351 -0.663554\n H 5.006313 1.381496 -0.900480"
  },
  {
    "path": "test/qm7/0902.xyz",
    "content": "10\ncharge = 0\n O 0.847670 -0.055306 0.055873\n C 2.199001 -0.014468 0.061134\n C 3.043238 1.049768 0.064571\n O 4.330500 0.609026 0.069513\n C 4.289074 -0.735096 0.069146\n C 3.012121 -1.183942 0.064137\n H 0.499793 0.840145 0.054698\n H 2.896186 2.116694 0.064154\n H 5.241150 -1.239659 0.072768\n H 2.674867 -2.207651 0.062686"
  },
  {
    "path": "test/qm7/0903.xyz",
    "content": "14\ncharge = 0\n O 0.905083 -0.071514 -0.032692\n C 2.309108 0.024485 -0.004773\n C 2.875911 1.131974 0.876343\n C 4.253880 0.587804 1.204487\n O 4.128051 -0.829656 1.223206\n C 2.887549 -1.214235 0.663129\n H 0.555871 0.665004 -0.539514\n H 2.709229 0.118104 -1.024251\n H 2.256566 1.206391 1.774670\n H 2.907208 2.108683 0.389273\n H 4.627031 0.921900 2.175996\n H 4.989552 0.876354 0.442041\n H 2.193038 -1.549014 1.444883\n H 3.049113 -2.039370 -0.034999"
  },
  {
    "path": "test/qm7/0904.xyz",
    "content": "12\ncharge = 0\n O 1.094112 -0.111959 0.595806\n C 2.236937 -0.039488 0.243051\n C 3.072514 1.212739 0.059356\n C 4.264160 0.689584 -0.724151\n O 4.424053 -0.659536 -0.303083\n C 3.139341 -1.202996 -0.132030\n H 3.372287 1.564429 1.051822\n H 2.498288 2.002024 -0.425181\n H 5.199322 1.210420 -0.521267\n H 4.069418 0.729200 -1.805476\n H 3.157281 -1.968078 0.646278\n H 2.754697 -1.658139 -1.058726"
  },
  {
    "path": "test/qm7/0905.xyz",
    "content": "12\ncharge = 0\n O 1.027297 0.003255 0.158180\n C 2.418347 0.060877 0.005891\n C 3.184593 1.162225 0.784102\n C 4.092998 0.058416 1.307853\n O 5.170425 0.047881 1.820605\n C 3.148404 -1.025832 0.813197\n H 0.627424 0.706227 -0.360191\n H 2.707041 0.041274 -1.051180\n H 2.565794 1.565198 1.592022\n H 3.655363 1.980987 0.238244\n H 2.510332 -1.383776 1.627385\n H 3.582983 -1.878721 0.291783"
  },
  {
    "path": "test/qm7/0906.xyz",
    "content": "14\ncharge = 0\n O 0.786428 0.019291 0.231456\n C 2.177009 0.116782 0.071150\n C 2.954821 1.158130 0.902959\n C 4.012521 0.081573 1.174678\n O 5.055860 0.217801 0.232151\n C 2.965446 -0.982679 0.785964\n H 0.364853 0.696712 -0.303064\n H 2.451315 0.176488 -0.987389\n H 2.397998 1.403958 1.809210\n H 3.306865 2.068749 0.416762\n H 4.413598 0.027413 2.192322\n H 5.604025 -0.570174 0.273917\n H 2.407050 -1.324948 1.660326\n H 3.304010 -1.843586 0.206378"
  },
  {
    "path": "test/qm7/0907.xyz",
    "content": "12\ncharge = 0\n O 0.970197 -0.084126 0.030487\n C 2.391920 -0.101688 0.044788\n C 2.989055 -1.326236 0.756276\n O 3.412889 -0.898062 2.057586\n C 3.389311 0.451833 2.031356\n C 2.889719 0.997825 0.927279\n H 0.666822 -0.608754 -0.715274\n H 2.766308 -0.029398 -0.983456\n H 3.870805 -1.703343 0.230227\n H 2.257634 -2.126664 0.876101\n H 3.776233 0.928241 2.922295\n H 2.762017 2.050573 0.732615"
  },
  {
    "path": "test/qm7/0908.xyz",
    "content": "10\ncharge = 0\n O 1.093647 -0.061000 -0.211523\n C 2.249095 0.056395 0.063698\n O 3.040503 -1.009636 0.387540\n C 4.355559 -0.568373 0.662501\n C 4.320017 0.908193 0.477566\n C 3.091510 1.267608 0.127854\n H 5.053274 -1.059847 -0.024798\n H 4.627445 -0.856005 1.684294\n H 5.183973 1.544475 0.616733\n H 2.705077 2.252080 -0.086783"
  },
  {
    "path": "test/qm7/0909.xyz",
    "content": "14\ncharge = 0\n O 1.263692 0.509581 -0.016995\n C 2.571197 -0.034639 -0.033395\n C 3.144346 0.064979 1.340882\n C 4.635847 0.150453 1.536024\n C 3.783178 1.339371 1.794341\n O 3.659841 1.737969 3.121092\n H 0.867157 0.378441 -0.881286\n H 3.216318 0.512692 -0.736716\n H 2.551421 -1.085383 -0.355521\n H 2.601064 -0.477265 2.108111\n H 5.276647 0.154584 0.662171\n H 5.045913 -0.345724 2.406070\n H 3.824507 2.151388 1.070198\n H 2.763963 2.062163 3.249723"
  },
  {
    "path": "test/qm7/0910.xyz",
    "content": "16\ncharge = 0\n O 2.403247 0.435003 -1.379339\n C 2.438576 -0.000140 -0.033876\n C 3.179387 -1.305437 0.028898\n C 3.253454 -2.033543 1.385742\n C 3.089290 -3.366492 0.630111\n C 2.526649 -2.570738 -0.562830\n H 1.902272 1.251991 -1.425439\n H 1.420507 -0.142442 0.359866\n H 2.941497 0.740174 0.606798\n H 4.182249 -1.167729 -0.387455\n H 2.372890 -1.812973 1.996627\n H 4.145911 -1.891413 1.997418\n H 2.456631 -4.133137 1.079799\n H 4.058262 -3.811466 0.393376\n H 1.436107 -2.499151 -0.519771\n H 2.815871 -2.872114 -1.569726"
  },
  {
    "path": "test/qm7/0911.xyz",
    "content": "14\ncharge = 0\n O 2.548134 0.627959 -0.919812\n C 2.063491 -0.039511 -0.047491\n C 2.804586 -0.649150 1.093251\n C 2.241706 -0.393563 2.513798\n C 2.538167 -1.862477 2.861974\n C 2.577609 -2.159297 1.353004\n H 0.967649 -0.252201 -0.042511\n H 3.863697 -0.397610 1.017431\n H 1.165717 -0.200546 2.477101\n H 2.718133 0.391713 3.100883\n H 1.809913 -2.400602 3.469743\n H 3.524054 -1.974215 3.317392\n H 1.598287 -2.474958 0.981938\n H 3.333738 -2.846130 0.972398"
  },
  {
    "path": "test/qm7/0912.xyz",
    "content": "14\ncharge = 0\n O 3.296396 0.348327 -0.834712\n C 2.295561 -0.144852 0.025661\n C 2.884402 -1.210077 0.904602\n C 1.944396 -1.853909 1.928214\n C 2.372725 -3.167341 1.271292\n O 3.083514 -2.471042 0.240094\n H 2.884774 0.886733 -1.513446\n H 1.455505 -0.578109 -0.533881\n H 1.900464 0.650344 0.678307\n H 3.829174 -0.844511 1.326735\n H 0.893982 -1.601577 1.773203\n H 2.198619 -1.719716 2.978259\n H 1.577910 -3.800552 0.866864\n H 3.045078 -3.782609 1.879917"
  },
  {
    "path": "test/qm7/0913.xyz",
    "content": "12\ncharge = 0\n O 2.173423 0.860832 0.269414\n C 2.038937 -0.310033 0.048429\n C 3.196919 -1.247136 -0.171025\n C 4.072544 -1.549592 1.056584\n C 3.651224 -2.999916 0.805334\n O 2.789700 -2.612230 -0.278827\n H 1.039169 -0.794910 0.001147\n H 3.753911 -0.907374 -1.054022\n H 3.710524 -1.111101 1.985665\n H 5.130797 -1.326882 0.940093\n H 3.094184 -3.490101 1.608388\n H 4.450968 -3.663367 0.463020"
  },
  {
    "path": "test/qm7/0914.xyz",
    "content": "14\ncharge = 0\n O 2.412959 -1.155032 0.768900\n C 2.404668 -0.044740 -0.104465\n C 3.020311 1.122454 0.618279\n C 2.864842 2.472225 -0.089774\n O 1.933335 2.936275 0.894157\n C 2.141250 1.763190 1.697145\n H 1.966276 -1.889036 0.341696\n H 1.379177 0.216235 -0.405271\n H 2.977961 -0.255713 -1.019321\n H 4.032945 0.869362 0.935208\n H 2.423113 2.442776 -1.092618\n H 3.769699 3.089110 -0.117403\n H 1.205095 1.242193 1.919896\n H 2.653978 2.001880 2.634681"
  },
  {
    "path": "test/qm7/0915.xyz",
    "content": "12\ncharge = 0\n O 1.049418 -0.162474 0.357286\n C 2.209245 0.093084 0.190395\n C 2.858965 0.289313 -1.140268\n C 3.761823 1.534362 -1.224553\n O 4.951776 0.743884 -1.283417\n C 4.190421 -0.466225 -1.310312\n H 2.899064 0.203675 1.058773\n H 2.126546 0.166531 -1.935972\n H 3.750595 2.195039 -0.350987\n H 3.615521 2.131594 -2.129661\n H 4.465731 -1.142502 -0.493907\n H 4.285404 -0.994671 -2.263698"
  },
  {
    "path": "test/qm7/0916.xyz",
    "content": "14\ncharge = 0\n O 2.174223 -0.194915 -1.560891\n C 2.263864 -0.003013 -0.166615\n C 2.837737 -1.235193 0.482216\n O 2.939765 -1.094801 1.869246\n C 2.565514 -2.592680 -0.077527\n C 3.944095 -1.983793 -0.164132\n H 1.924316 0.636282 -1.968139\n H 1.271285 0.193431 0.269282\n H 2.912770 0.846966 0.083926\n H 2.065356 -1.224559 2.248192\n H 1.987391 -2.659309 -0.990283\n H 2.419763 -3.395518 0.634961\n H 4.283439 -1.647165 -1.135118\n H 4.705383 -2.374644 0.498591"
  },
  {
    "path": "test/qm7/0917.xyz",
    "content": "16\ncharge = 0\n O 2.382800 -1.096274 -0.459156\n C 2.221222 -0.007305 0.430966\n C 3.051085 1.150678 -0.077453\n C 4.528500 0.870753 -0.069343\n C 5.506815 2.000449 -0.008039\n C 5.325386 1.100192 1.178893\n H 1.916598 -1.855382 -0.103500\n H 2.552054 -0.278225 1.443608\n H 1.165564 0.292632 0.489138\n H 2.840644 2.026987 0.546381\n H 2.720164 1.396524 -1.092724\n H 4.822450 0.015199 -0.667219\n H 5.108641 3.006582 0.059519\n H 6.425347 1.921928 -0.576248\n H 4.806858 1.504932 2.041052\n H 6.119763 0.405729 1.422536"
  },
  {
    "path": "test/qm7/0918.xyz",
    "content": "14\ncharge = 0\n O 2.577314 0.331023 0.937554\n C 2.161993 -0.240198 -0.032122\n C 2.993613 -1.062461 -0.974038\n C 4.462433 -1.063969 -0.680222\n C 5.434644 -1.467378 -1.745533\n C 5.351209 -0.036494 -1.306530\n H 1.079251 -0.200367 -0.288296\n H 2.789642 -0.702588 -1.991575\n H 2.572191 -2.078648 -0.949402\n H 4.712943 -1.346369 0.336069\n H 5.038587 -1.721178 -2.722216\n H 6.303871 -2.043828 -1.454929\n H 4.897051 0.675691 -1.985711\n H 6.159760 0.369055 -0.712260"
  },
  {
    "path": "test/qm7/0919.xyz",
    "content": "14\ncharge = 0\n O 2.560777 0.349346 -1.359394\n C 2.299700 -0.198709 -0.080751\n C 3.220497 0.472375 0.915678\n C 4.663962 0.156871 0.664411\n C 5.625149 0.024627 1.752448\n O 5.109708 -1.124015 1.099844\n H 2.082550 -0.159591 -2.016990\n H 2.481064 -1.281463 -0.070131\n H 1.254762 -0.027531 0.211122\n H 2.952655 0.146831 1.925199\n H 3.070185 1.556112 0.862238\n H 5.039668 0.438674 -0.316883\n H 5.288618 0.165838 2.777610\n H 6.678316 0.228436 1.574710"
  },
  {
    "path": "test/qm7/0920.xyz",
    "content": "12\ncharge = 0\n O 2.500029 0.596273 1.028285\n C 2.110946 0.270479 -0.059324\n C 2.998009 -0.134096 -1.198949\n C 4.459676 -0.118831 -0.873501\n C 5.172945 -1.329024 -0.487973\n O 5.304458 -0.790015 -1.794556\n H 1.023331 0.255675 -0.289935\n H 2.779994 0.539704 -2.039077\n H 2.686995 -1.128422 -1.541923\n H 4.849232 0.831441 -0.515357\n H 4.630919 -2.270114 -0.426291\n H 6.056965 -1.254660 0.139312"
  },
  {
    "path": "test/qm7/0921.xyz",
    "content": "8\ncharge = 0\n O 0.990409 -0.056394 -0.035605\n C 2.198677 -0.056301 -0.035788\n C 2.978742 1.008602 0.555362\n C 3.626035 1.893337 1.046488\n C 2.978725 -1.121299 -0.626791\n C 3.626011 -2.006101 -1.117806\n H 4.190667 2.683268 1.484935\n H 4.190743 -2.795993 -1.556194"
  },
  {
    "path": "test/qm7/0922.xyz",
    "content": "10\ncharge = 0\n O 1.075855 -0.260105 -0.031775\n C 2.269498 -0.097861 -0.055685\n C 2.941015 0.969043 -0.796382\n C 4.277520 1.068508 -0.762000\n C 5.032566 2.052041 -1.433711\n C 5.703938 2.878045 -1.994904\n H 2.952386 -0.774305 0.503842\n H 2.324086 1.659328 -1.360968\n H 4.840278 0.343055 -0.175579\n H 6.289057 3.613052 -2.496127"
  },
  {
    "path": "test/qm7/0923.xyz",
    "content": "8\ncharge = 0\n O 1.038443 -0.075929 -0.052076\n C 2.238318 -0.045136 0.041597\n C 2.941145 0.347926 1.233636\n C 3.581005 0.669897 2.210074\n C 4.284962 1.033918 3.314043\n C 4.910013 1.356657 4.292798\n H 2.895468 -0.323965 -0.803605\n H 5.460656 1.642123 5.158533"
  },
  {
    "path": "test/qm7/0924.xyz",
    "content": "12\ncharge = 0\n O 2.582747 0.348869 1.284853\n C 2.114863 0.077315 0.213358\n C 2.916370 -0.282175 -0.999944\n C 4.419580 -0.276332 -0.756523\n C 5.173202 -0.627366 -1.947328\n C 5.778314 -0.919717 -2.942023\n H 1.013668 0.079036 0.060503\n H 2.640211 0.414086 -1.801375\n H 2.573270 -1.263942 -1.348781\n H 4.660782 -0.971129 0.053219\n H 4.727631 0.710964 -0.400251\n H 6.323260 -1.177908 -3.818907"
  },
  {
    "path": "test/qm7/0925.xyz",
    "content": "14\ncharge = 0\n O 1.292320 -0.248104 0.368258\n C 2.575187 0.083007 -0.125063\n C 2.560077 0.176016 -1.623897\n C 3.315191 -0.563378 -2.423812\n C 3.016565 1.379638 0.480214\n C 2.278900 2.132850 1.280967\n H 0.985641 -1.019232 -0.115521\n H 3.306333 -0.690456 0.162607\n H 1.862497 0.904633 -2.031366\n H 4.014085 -1.292521 -2.024270\n H 3.270770 -0.464967 -3.502305\n H 4.022574 1.684480 0.204343\n H 1.276531 1.834516 1.562554\n H 2.663029 3.064107 1.680281"
  },
  {
    "path": "test/qm7/0926.xyz",
    "content": "12\ncharge = 0\n O 0.973614 -0.263972 0.255666\n C 2.333312 0.081601 0.042159\n C 2.512914 0.707061 -1.315211\n C 3.087745 1.872385 -1.566941\n C 2.864702 0.894921 1.135272\n C 3.275887 1.566672 2.040763\n H 0.467733 0.554727 0.277512\n H 2.860398 -0.880052 0.050011\n H 2.096762 0.106359 -2.119775\n H 3.506102 2.478884 -0.770784\n H 3.163128 2.251450 -2.579353\n H 3.641194 2.152665 2.851082"
  },
  {
    "path": "test/qm7/0927.xyz",
    "content": "10\ncharge = 0\n O 0.985418 -0.054677 -0.091743\n C 2.399555 -0.109061 -0.057172\n C 2.901727 -0.559259 1.244634\n C 3.285032 -0.881688 2.334211\n C 2.864476 -0.978235 -1.136226\n C 3.269920 -1.664869 -2.030029\n H 0.692767 0.350206 0.730620\n H 2.819164 0.892835 -0.241650\n H 3.630331 -1.183888 3.294980\n H 3.621910 -2.283064 -2.821923"
  },
  {
    "path": "test/qm7/0928.xyz",
    "content": "14\ncharge = 0\n O 1.536335 -0.558557 0.801796\n C 2.537684 0.131044 0.074369\n C 2.921404 -0.686779 -1.105241\n C 4.175504 -1.016079 -1.417462\n C 4.547212 -1.778459 -2.590626\n C 5.800797 -2.100027 -2.908540\n H 1.161721 0.044713 1.447687\n H 3.422083 0.327340 0.695617\n H 2.153358 1.102919 -0.272371\n H 2.101052 -1.011275 -1.742112\n H 4.986612 -0.700225 -0.762842\n H 3.732778 -2.099255 -3.236670\n H 6.635978 -1.794681 -2.286218\n H 6.031881 -2.676180 -3.795976"
  },
  {
    "path": "test/qm7/0929.xyz",
    "content": "12\ncharge = 0\n O 1.716353 -1.534135 0.054323\n C 2.422130 -0.312160 -0.044721\n C 2.934278 0.051141 1.302092\n C 4.204238 0.379002 1.544639\n C 4.698727 0.775473 2.811627\n C 5.152028 1.115327 3.873273\n H 1.227625 -1.670422 -0.760532\n H 1.754006 0.489454 -0.395753\n H 3.256264 -0.383468 -0.755955\n H 2.206789 0.055290 2.108611\n H 4.928288 0.352096 0.732725\n H 5.543563 1.412903 4.816971"
  },
  {
    "path": "test/qm7/0930.xyz",
    "content": "14\ncharge = 0\n O 0.873786 -0.041168 -0.131166\n C 2.278363 0.054088 -0.102388\n C 2.731355 0.795532 1.117624\n C 1.862456 1.272617 2.010610\n C 4.165495 0.983204 1.303777\n C 5.131819 0.558205 0.490166\n H 0.621224 -0.514611 -0.925714\n H 2.655847 0.578987 -0.992408\n H 2.740672 -0.944137 -0.098276\n H 0.796513 1.140298 1.884434\n H 2.211766 1.806611 2.887308\n H 4.441209 1.527038 2.204018\n H 4.926051 0.010775 -0.422709\n H 6.173844 0.747960 0.716222"
  },
  {
    "path": "test/qm7/0931.xyz",
    "content": "12\ncharge = 0\n O 2.578622 -0.969510 0.873871\n C 2.231789 0.085198 0.009450\n C 2.789774 -0.086750 -1.382555\n C 2.025585 -0.077987 -2.474907\n C 4.203443 -0.253226 -1.446302\n C 5.397814 -0.400562 -1.413301\n H 3.538342 -1.047726 0.876151\n H 2.573383 1.050374 0.410965\n H 1.141997 0.106971 -0.038652\n H 0.950773 0.036551 -2.394109\n H 2.449675 -0.180415 -3.465954\n H 6.454791 -0.527827 -1.416467"
  },
  {
    "path": "test/qm7/0932.xyz",
    "content": "12\ncharge = 0\n O 0.966136 -0.078643 0.117774\n C 2.352281 0.153895 -0.033876\n C 2.810009 -0.378279 -1.303682\n C 3.205918 -0.814983 -2.354746\n C 3.699709 -1.318578 -3.583433\n C 2.957899 -1.941048 -4.499120\n H 0.699360 0.285446 0.965782\n H 2.926143 -0.323836 0.773682\n H 2.580766 1.229282 -0.001732\n H 4.762108 -1.171675 -3.763101\n H 1.897029 -2.104022 -4.352342\n H 3.402341 -2.301159 -5.418506"
  },
  {
    "path": "test/qm7/0933.xyz",
    "content": "10\ncharge = 0\n O 0.931597 0.122604 0.001814\n C 2.343243 0.097923 0.002472\n C 2.813858 -1.272953 0.043277\n C 3.235631 -2.403241 0.077093\n C 3.709485 -3.680579 0.115238\n C 4.129272 -4.810017 0.149210\n H 0.653894 1.041965 -0.027312\n H 2.754039 0.630676 0.872563\n H 2.753986 0.577894 -0.897835\n H 4.498406 -5.807684 0.179279"
  },
  {
    "path": "test/qm7/0934.xyz",
    "content": "16\ncharge = 0\n O 0.575783 0.093403 0.032218\n C 1.946945 -0.223037 0.164028\n C 2.735533 0.694925 -0.740148\n C 4.235568 0.425839 -0.676339\n C 5.016276 1.296084 -1.604123\n C 5.973298 2.137377 -1.239216\n H 0.070411 -0.483584 0.608721\n H 2.137011 -1.269836 -0.115922\n H 2.281152 -0.094539 1.204051\n H 2.530591 1.732385 -0.459629\n H 2.374343 0.569363 -1.766271\n H 4.417248 -0.625858 -0.935532\n H 4.600683 0.564034 0.346976\n H 4.753339 1.222331 -2.658635\n H 6.264792 2.245711 -0.198692\n H 6.501137 2.746901 -1.963496"
  },
  {
    "path": "test/qm7/0935.xyz",
    "content": "14\ncharge = 0\n O 1.057817 -0.001123 -0.104176\n C 2.469897 -0.061078 -0.136045\n C 2.997743 1.340376 0.061917\n C 4.525409 1.403511 0.083719\n C 5.146858 1.004153 -1.169641\n C 5.649749 0.678912 -2.210475\n H 0.709866 -0.872136 -0.306049\n H 2.829665 -0.458913 -1.093579\n H 2.852843 -0.715552 0.661623\n H 2.613924 1.731377 1.008463\n H 2.610608 1.981337 -0.734494\n H 4.912390 0.768737 0.889340\n H 4.841540 2.423918 0.321471\n H 6.099989 0.392790 -3.131275"
  },
  {
    "path": "test/qm7/0936.xyz",
    "content": "16\ncharge = 0\n O 2.059024 0.831694 -1.048054\n C 2.184823 -0.069640 0.041382\n C 2.847651 -1.342272 -0.444962\n C 4.369024 -1.316846 -0.557440\n C 4.967898 -0.183302 -1.364838\n O 5.038899 0.977278 -0.550521\n H 1.947958 1.715999 -0.694403\n H 1.188762 -0.307625 0.439767\n H 2.776763 0.377415 0.848349\n H 2.404440 -1.589034 -1.416614\n H 2.568018 -2.155378 0.233215\n H 4.695426 -2.263493 -1.000815\n H 4.817732 -1.276927 0.441810\n H 4.359062 0.005180 -2.256601\n H 5.977770 -0.465029 -1.693885\n H 5.105961 1.742591 -1.124278"
  },
  {
    "path": "test/qm7/0937.xyz",
    "content": "10\ncharge = 0\n O 1.659466 0.064780 0.863739\n C 2.683069 0.188212 0.244222\n C 3.165459 -0.800350 -0.732210\n C 4.308067 -0.626496 -1.399963\n C 4.790460 -1.615062 -2.376388\n O 5.814000 -1.491567 -2.995991\n H 3.336797 1.075233 0.377427\n H 2.544885 -1.680235 -0.883233\n H 4.928641 0.253388 -1.248940\n H 4.136666 -2.502023 -2.509674"
  },
  {
    "path": "test/qm7/0938.xyz",
    "content": "8\ncharge = 0\n O 1.078096 0.452563 0.395913\n C 2.100332 0.042455 -0.083729\n C 2.800013 -1.121807 0.406294\n C 3.409888 -2.097743 0.773128\n C 4.148969 -3.237014 1.264103\n O 4.051595 -4.340805 0.800061\n H 2.586777 0.534197 -0.946712\n H 4.821338 -3.010147 2.112431"
  },
  {
    "path": "test/qm7/0939.xyz",
    "content": "12\ncharge = 0\n O 2.424259 -1.142832 0.538714\n C 2.044683 -0.121530 0.036031\n C 2.931716 0.850964 -0.686690\n C 4.400799 0.517208 -0.567246\n C 4.976526 0.859103 0.776831\n O 4.392536 1.466331 1.631264\n H 0.970219 0.158112 0.065544\n H 2.717852 1.850216 -0.292956\n H 2.603666 0.862672 -1.733525\n H 4.999102 1.052943 -1.314666\n H 4.581976 -0.548255 -0.743973\n H 6.022366 0.521478 0.937371"
  },
  {
    "path": "test/qm7/0940.xyz",
    "content": "12\ncharge = 0\n O 0.823201 -0.067922 -0.269043\n C 2.128827 -0.011921 0.195340\n C 2.359363 1.075190 1.208239\n C 1.398548 1.846145 1.690331\n C 2.535705 -1.342041 0.788662\n O 1.786093 -2.280535 0.799969\n H 0.520336 -0.974612 -0.106384\n H 2.830543 0.159092 -0.644056\n H 3.390595 1.205715 1.528467\n H 0.374430 1.726385 1.358193\n H 1.615240 2.620871 2.415729\n H 3.557118 -1.406457 1.209844"
  },
  {
    "path": "test/qm7/0941.xyz",
    "content": "14\ncharge = 0\n O 2.518780 -1.472868 -0.040682\n C 2.698599 -0.079071 -0.218701\n C 3.132313 0.510507 1.076538\n C 4.197797 1.286190 1.231984\n C 4.609300 1.892570 2.530842\n O 5.927822 1.527804 2.894981\n H 2.081719 -1.824656 -0.819533\n H 1.753282 0.391353 -0.528973\n H 3.446641 0.134473 -0.993903\n H 2.499423 0.280287 1.932200\n H 4.845760 1.496011 0.382108\n H 3.887296 1.623679 3.313930\n H 4.622161 2.984147 2.457183\n H 5.973297 0.567553 2.898626"
  },
  {
    "path": "test/qm7/0942.xyz",
    "content": "12\ncharge = 0\n O 1.545370 0.362004 -1.026828\n C 2.560150 0.093596 -0.083677\n C 2.981638 -1.322744 -0.238369\n C 4.233554 -1.769422 -0.152249\n C 4.522900 -3.199385 -0.265610\n O 5.623704 -3.682174 -0.178991\n H 1.177266 1.229385 -0.843737\n H 2.184840 0.225527 0.943829\n H 3.422164 0.761645 -0.208180\n H 2.172054 -2.030930 -0.410168\n H 5.079242 -1.105626 0.003418\n H 3.630518 -3.837865 -0.446328"
  },
  {
    "path": "test/qm7/0943.xyz",
    "content": "14\ncharge = 0\n O 3.163887 -0.316774 -1.271872\n C 2.439727 -0.221228 -0.048485\n C 2.826016 -1.355457 0.848815\n C 1.907199 -2.112192 1.435608\n C 4.299342 -1.554103 1.075742\n O 4.961475 -2.088577 -0.049940\n H 3.114838 0.525193 -1.729545\n H 1.359663 -0.234208 -0.234237\n H 2.688945 0.724684 0.454343\n H 0.847434 -1.969211 1.250518\n H 2.185078 -2.900001 2.127165\n H 4.455626 -2.257025 1.896536\n H 4.750985 -0.593022 1.372212\n H 4.672186 -1.568479 -0.809652"
  },
  {
    "path": "test/qm7/0944.xyz",
    "content": "12\ncharge = 0\n O 1.092930 -0.076922 -0.068948\n C 2.496489 -0.058728 0.029919\n C 2.913621 0.860571 1.127638\n C 2.071352 1.553880 1.891179\n C 4.358653 0.995585 1.365822\n O 5.207136 0.415559 0.735387\n H 0.847556 -0.671367 -0.780666\n H 2.968610 0.279079 -0.903260\n H 2.905370 -1.057049 0.239748\n H 0.999680 1.488210 1.754769\n H 2.451879 2.204046 2.672356\n H 4.628034 1.688526 2.191257"
  },
  {
    "path": "test/qm7/0945.xyz",
    "content": "12\ncharge = 0\n O 1.061192 -0.060446 -0.127116\n C 2.470497 -0.031679 -0.023199\n C 2.959324 1.317101 -0.246148\n C 3.373570 2.431922 -0.424163\n C 3.901082 3.769772 -0.654178\n O 4.141920 4.064465 -2.013895\n H 0.773633 -0.963572 0.029966\n H 2.937520 -0.698912 -0.761776\n H 2.802929 -0.363457 0.970804\n H 4.811878 3.899446 -0.052449\n H 3.179112 4.512350 -0.304586\n H 4.631544 3.330409 -2.394258"
  },
  {
    "path": "test/qm7/0946.xyz",
    "content": "10\ncharge = 0\n O 0.999228 0.006574 -0.364845\n C 2.349939 0.113808 0.022235\n C 2.840703 -1.168759 0.484542\n C 3.295676 -2.213450 0.877096\n C 3.772647 -3.490204 1.334060\n O 4.892654 -3.695287 1.726990\n H 0.706693 0.871493 -0.663901\n H 2.484791 0.840811 0.836336\n H 2.988933 0.439458 -0.811537\n H 3.014726 -4.295953 1.298304"
  },
  {
    "path": "test/qm7/0947.xyz",
    "content": "14\ncharge = 0\n O 1.859559 -0.479426 -1.557293\n C 1.716864 0.085157 -0.264171\n C 2.859547 -0.409716 0.595648\n C 4.222847 0.007011 0.075269\n C 4.570104 1.448903 0.282214\n O 3.887275 2.252084 0.859168\n H 1.192817 -0.099678 -2.132918\n H 0.765045 -0.220942 0.189675\n H 1.732475 1.180414 -0.309163\n H 2.810041 -1.501167 0.643761\n H 2.718623 -0.028088 1.610385\n H 4.316151 -0.206356 -0.996609\n H 5.028196 -0.570958 0.548408\n H 5.553846 1.753061 -0.139863"
  },
  {
    "path": "test/qm7/0948.xyz",
    "content": "8\ncharge = 0\n O 2.616860 0.665357 -0.863280\n C 2.125497 -0.126589 -0.117331\n C 2.911135 -1.229584 0.597821\n O 2.317684 -1.980214 1.332182\n C 4.324878 -1.294791 0.339732\n C 5.502693 -1.326782 0.106846\n H 1.047771 -0.150738 0.139260\n H 6.548883 -1.362759 -0.093730"
  },
  {
    "path": "test/qm7/0949.xyz",
    "content": "10\ncharge = 0\n O 1.103396 0.120357 -0.301684\n C 2.474686 0.047729 0.037569\n C 2.871412 1.342278 0.751672\n O 3.741367 2.069595 0.371321\n C 2.699668 -1.071141 0.935904\n C 2.927343 -1.950711 1.718787\n H 1.013558 0.735808 -1.035788\n H 3.113538 -0.055741 -0.848360\n H 2.243485 1.570623 1.636911\n H 3.122247 -2.745007 2.400669"
  },
  {
    "path": "test/qm7/0950.xyz",
    "content": "12\ncharge = 0\n O 0.848622 0.057539 0.073857\n C 2.191670 0.376755 -0.078895\n C 3.068315 -0.815526 0.243028\n O 2.535123 -1.853186 0.578441\n C 4.535398 -0.717536 0.151514\n C 5.194953 0.379331 -0.205806\n H 0.838472 -0.871909 0.354647\n H 2.474723 1.208523 0.582044\n H 2.403090 0.699753 -1.108301\n H 5.059263 -1.634014 0.404703\n H 4.686418 1.302367 -0.461591\n H 6.277372 0.392902 -0.255650"
  },
  {
    "path": "test/qm7/0951.xyz",
    "content": "10\ncharge = 0\n O 1.648349 -0.965527 -0.516002\n C 2.402890 0.135718 -0.142645\n C 2.083433 0.565238 1.266202\n O 1.257821 -0.031166 1.918926\n C 2.807314 1.705861 1.774910\n C 3.429405 2.657616 2.162225\n H 1.092175 -1.179709 0.248878\n H 2.223256 0.994944 -0.806024\n H 3.481394 -0.076187 -0.193913\n H 3.972272 3.500723 2.523153"
  },
  {
    "path": "test/qm7/0952.xyz",
    "content": "14\ncharge = 0\n O 2.715438 0.735765 -0.835361\n C 2.443755 0.127659 0.416645\n C 3.000557 -1.285247 0.354087\n O 2.405671 -1.981063 -0.724360\n C 4.496937 -1.296975 0.255020\n C 5.292713 -1.855967 1.153965\n H 2.202211 1.541843 -0.911966\n H 1.362993 0.069898 0.595001\n H 2.913843 0.680801 1.239026\n H 2.701112 -1.808945 1.267447\n H 2.424253 -1.377710 -1.476429\n H 4.916184 -0.810352 -0.622429\n H 4.891824 -2.352089 2.033144\n H 6.371399 -1.844727 1.047422"
  },
  {
    "path": "test/qm7/0953.xyz",
    "content": "12\ncharge = 0\n O 2.774523 -0.323882 1.385776\n C 2.422127 0.043020 0.074865\n C 2.978212 -1.008337 -0.880916\n O 2.444459 -0.815627 -2.177201\n C 4.437255 -1.018040 -0.891350\n C 5.636178 -0.985346 -0.937288\n H 2.523865 0.382036 1.984564\n H 2.828038 1.025865 -0.200732\n H 1.334665 0.062859 -0.069392\n H 2.621317 -1.986491 -0.541477\n H 3.009975 -0.192791 -2.642270\n H 6.700086 -0.970476 -0.969559"
  },
  {
    "path": "test/qm7/0954.xyz",
    "content": "14\ncharge = 0\n O 1.306614 2.797006 -1.402806\n C 0.893915 1.565671 -0.852700\n C 2.143181 0.858484 -0.387630\n O 1.748477 -0.376852 0.165661\n C 2.725752 -1.168330 0.643869\n C 4.034209 -0.934692 0.663278\n H 0.531947 3.273358 -1.707394\n H 0.378841 0.940166 -1.593233\n H 0.218823 1.706162 0.001374\n H 2.663847 1.466389 0.361963\n H 2.824145 0.700971 -1.232625\n H 2.302124 -2.084733 1.041182\n H 4.487022 -0.032556 0.275744\n H 4.687315 -1.683765 1.088527"
  },
  {
    "path": "test/qm7/0955.xyz",
    "content": "12\ncharge = 0\n O 2.290789 0.710375 0.662674\n C 1.992701 0.467611 -0.468366\n O 2.833422 0.355345 -1.499345\n C 4.203974 0.526657 -1.203502\n C 5.051017 -0.693208 -1.113550\n C 5.132801 0.212521 -2.314598\n H 0.965775 0.310439 -0.829451\n H 4.398938 1.358865 -0.540174\n H 4.553431 -1.644947 -1.249592\n H 5.861194 -0.696610 -0.395787\n H 4.688179 -0.147744 -3.233551\n H 6.004480 0.841294 -2.442280"
  },
  {
    "path": "test/qm7/0956.xyz",
    "content": "12\ncharge = 0\n O 2.045567 0.083925 -1.311597\n C 2.212967 -0.079349 0.017407\n O 1.690390 -0.978653 0.621396\n C 3.084797 0.943010 0.622174\n C 4.254210 1.502508 -0.151529\n C 3.072121 2.360416 0.102522\n H 1.463859 -0.633006 -1.597892\n H 3.208255 0.798100 1.686475\n H 4.399883 1.127209 -1.155416\n H 5.160306 1.682396 0.412361\n H 2.411836 2.570148 -0.728067\n H 3.146429 3.143996 0.845377"
  },
  {
    "path": "test/qm7/0957.xyz",
    "content": "10\ncharge = 0\n O 3.479278 2.092786 0.487213\n C 2.698567 1.266134 0.852471\n O 2.964753 -0.012506 1.135267\n C 4.330708 -0.432177 1.001719\n C 4.809409 -0.998315 2.247675\n C 5.225847 -1.473165 3.266675\n H 1.624726 1.441248 1.008464\n H 4.940700 0.422417 0.701289\n H 4.359707 -1.181793 0.207100\n H 5.592604 -1.891718 4.174238"
  },
  {
    "path": "test/qm7/0958.xyz",
    "content": "12\ncharge = 0\n O 1.075983 0.022001 0.004628\n C 2.374727 0.127059 0.336312\n O 2.796652 1.009799 1.030427\n C 3.180265 -1.005835 -0.242241\n C 4.650614 -0.759805 -0.209981\n C 5.461027 -0.976090 -1.234528\n H 0.621078 0.760120 0.434431\n H 2.823377 -1.222812 -1.251277\n H 2.925772 -1.886678 0.363683\n H 5.046340 -0.380278 0.727336\n H 5.091634 -1.340918 -2.188165\n H 6.526542 -0.795344 -1.157523"
  },
  {
    "path": "test/qm7/0959.xyz",
    "content": "10\ncharge = 0\n O 0.898014 0.170328 0.361227\n C 2.199947 -0.011731 0.075810\n O 2.597059 -0.846192 -0.681232\n C 3.035932 0.984453 0.850096\n C 4.460434 0.877976 0.616876\n C 5.643132 0.807520 0.438725\n H 0.406714 -0.484928 -0.153670\n H 2.804944 0.851837 1.912509\n H 2.673977 1.986164 0.594788\n H 6.691947 0.735783 0.272771"
  },
  {
    "path": "test/qm7/0960.xyz",
    "content": "11\ncharge = 0\n C 0.388704 1.489805 0.436157\n C 0.862203 0.338347 -0.371044\n O 0.887805 -0.920143 0.252370\n N -0.400973 -1.285990 0.599836\n C -1.216433 -0.399463 0.180051\n C -0.581811 0.756236 -0.467638\n H 0.703550 2.470649 0.104283\n H 0.281347 1.365031 1.506483\n H 1.601195 0.440929 -1.154699\n H -2.277027 -0.556764 0.326624\n H -1.038090 1.252853 -1.313631"
  },
  {
    "path": "test/qm7/0961.xyz",
    "content": "15\ncharge = 0\n C 0.709725 1.193653 -0.256592\n C -0.721021 1.163337 0.239136\n O -1.390221 0.000459 -0.197089\n C -0.721846 -1.163061 0.238778\n C 0.708958 -1.194486 -0.256813\n N 1.388524 -0.000696 0.213016\n H 1.214476 2.079204 0.140068\n H 0.697449 1.271381 -1.357828\n H -1.285765 2.013363 -0.148802\n H -0.724612 1.206926 1.338746\n H -1.287185 -2.012555 -0.149458\n H -0.725550 -1.207043 1.338374\n H 0.696692 -1.271938 -1.358061\n H 1.213100 -2.080461 0.139704\n H 2.355877 -0.000993 -0.081078"
  },
  {
    "path": "test/qm7/0962.xyz",
    "content": "13\ncharge = 0\n C 0.401686 1.432058 0.262765\n C 1.322944 0.308559 -0.150947\n O 0.956576 -0.920380 0.459032\n N -0.361689 -1.293556 0.346844\n C -1.220355 -0.411800 0.026328\n C -0.999750 1.051878 -0.182011\n H 0.723344 2.377688 -0.179137\n H 0.441369 1.543935 1.349619\n H 2.355053 0.473952 0.160356\n H 1.301552 0.181280 -1.242333\n H -2.230081 -0.808255 -0.047044\n H -1.765953 1.602134 0.372524\n H -1.159694 1.295608 -1.238875"
  },
  {
    "path": "test/qm7/0963.xyz",
    "content": "13\ncharge = 0\n C -0.287326 0.768129 0.123912\n N -0.402617 -0.651462 -0.186549\n C 0.915860 -0.086081 0.076584\n C 1.570957 -0.556997 1.322014\n C 2.848683 -1.260172 1.300810\n O 2.772899 0.102491 1.688563\n H -0.699755 1.059663 1.084258\n H -0.422004 1.494346 -0.671054\n H -0.539720 -0.797370 -1.179597\n H 1.592398 0.065214 -0.761226\n H 0.886061 -0.755889 2.145367\n H 3.339130 -1.444273 0.347303\n H 3.093134 -1.959189 2.096705"
  },
  {
    "path": "test/qm7/0964.xyz",
    "content": "13\ncharge = 0\n C 0.593225 1.326502 -0.047999\n N -0.791980 1.364705 -0.515048\n C -1.436442 0.142994 -0.034965\n C -0.327196 -0.871356 0.113121\n O 0.534073 -0.914973 -1.019185\n C 0.931125 -0.137624 0.105040\n H 0.687916 1.815407 0.929763\n H 1.245806 1.853450 -0.747608\n H -0.780548 1.333978 -1.524853\n H -2.223117 -0.169294 -0.725330\n H -1.899183 0.306858 0.946378\n H -0.469257 -1.808189 0.643389\n H 1.821468 -0.472458 0.628677"
  },
  {
    "path": "test/qm7/0965.xyz",
    "content": "13\ncharge = 0\n C 0.647279 1.187221 -0.300423\n O -0.598158 1.047955 -0.962721\n C -1.337491 0.040814 -0.293241\n C -0.306440 -0.925227 0.230424\n N 0.757370 -1.297153 -0.688835\n C 0.971739 -0.186951 0.225792\n H 0.581451 1.900425 0.534653\n H 1.365450 1.571305 -1.030077\n H -2.032980 -0.391645 -1.017784\n H -1.917857 0.456830 0.543688\n H -0.579281 -1.652653 0.986284\n H 0.551640 -0.946799 -1.621427\n H 1.742278 -0.311723 0.977868"
  },
  {
    "path": "test/qm7/0966.xyz",
    "content": "11\ncharge = 0\n C 0.262949 -1.378237 0.025248\n O -1.066011 -0.821201 0.022616\n N -1.300843 0.525032 0.007007\n C -0.309193 1.324894 -0.006651\n C 1.085866 0.919831 -0.007201\n C 1.361466 -0.376770 0.008038\n H 0.332388 -2.039415 -0.848742\n H 0.338845 -2.016202 0.915819\n H -0.588520 2.372736 -0.018496\n H 1.860182 1.676455 -0.019918\n H 2.378581 -0.754223 0.008668"
  },
  {
    "path": "test/qm7/0967.xyz",
    "content": "11\ncharge = 0\n C 0.998983 0.033362 -0.077033\n C 2.469809 0.181283 -0.072801\n C 3.306075 1.249545 -0.072006\n C 4.591833 0.660402 -0.067135\n N 4.533218 -0.639887 -0.065187\n O 3.192444 -0.945930 -0.068763\n H 0.522749 1.012860 -0.080052\n H 0.662251 -0.516691 0.805024\n H 0.667612 -0.519521 -0.959350\n H 3.044236 2.294102 -0.074509\n H 5.559889 1.140665 -0.064978"
  },
  {
    "path": "test/qm7/0968.xyz",
    "content": "13\ncharge = 0\n C 1.051056 -0.046910 0.097086\n C 2.556717 -0.071841 -0.035378\n C 3.097004 -1.299130 -0.769577\n C 3.488500 -0.668649 -2.065863\n N 3.420623 0.597763 -2.071892\n O 2.977027 1.049994 -0.852789\n H 0.712032 -0.852324 0.753931\n H 0.580147 -0.173657 -0.880863\n H 0.720014 0.904066 0.517069\n H 3.030965 0.066538 0.938780\n H 2.342113 -2.080255 -0.892865\n H 3.963244 -1.753772 -0.279104\n H 3.832249 -1.181333 -2.954943"
  },
  {
    "path": "test/qm7/0969.xyz",
    "content": "11\ncharge = 0\n C 0.919242 0.027463 -0.083812\n C 2.402553 -0.052289 -0.083502\n N 3.121863 1.037397 -0.083934\n O 4.435999 0.635205 -0.083491\n C 4.480569 -0.696756 -0.082790\n C 3.231279 -1.208315 -0.082754\n H 0.602786 1.069914 -0.084425\n H 0.503717 -0.465530 0.798070\n H 0.504034 -0.466473 -0.965316\n H 5.464666 -1.139261 -0.082383\n H 2.935982 -2.244275 -0.082274"
  },
  {
    "path": "test/qm7/0970.xyz",
    "content": "13\ncharge = 0\n C 0.918034 -0.013294 0.080205\n C 2.414104 0.082998 -0.097323\n C 3.156944 1.172549 0.712796\n C 3.911843 0.013970 1.376413\n O 4.783871 -0.094746 2.191880\n N 3.200515 -0.897118 0.651543\n H 0.420782 0.827237 -0.410199\n H 0.653958 -0.002555 1.140523\n H 0.526154 -0.933865 -0.360063\n H 2.676314 0.097525 -1.160635\n H 2.530664 1.745396 1.397354\n H 3.793511 1.845385 0.138965\n H 3.272816 -1.900893 0.590042"
  },
  {
    "path": "test/qm7/0971.xyz",
    "content": "13\ncharge = 0\n C 0.837132 -0.042999 -0.288992\n C 2.295357 0.296604 -0.279890\n C 3.326507 -0.596897 -0.888433\n N 2.927884 0.618870 -1.539927\n C 3.779622 1.681524 -1.735282\n O 4.931444 1.592456 -2.068769\n H 0.574177 -0.625813 0.597106\n H 0.586715 -0.626459 -1.176698\n H 0.224754 0.861871 -0.292540\n H 2.638499 0.876642 0.575428\n H 3.005790 -1.516166 -1.367675\n H 4.321920 -0.616458 -0.456378\n H 3.265909 2.652716 -1.609651"
  },
  {
    "path": "test/qm7/0972.xyz",
    "content": "15\ncharge = 0\n C 0.838801 0.042957 -0.053026\n C 2.334795 -0.040976 0.024701\n C 3.148280 -0.845226 -0.980797\n N 2.590206 -1.544671 -2.098388\n C 3.199298 0.646576 -0.975188\n O 4.321995 1.316679 -0.499821\n H 0.367007 -0.789300 0.477067\n H 0.488036 0.011698 -1.087109\n H 0.471656 0.971464 0.391656\n H 2.753178 -0.046267 1.026506\n H 4.027510 -1.324704 -0.560130\n H 2.096586 -0.924643 -2.724983\n H 1.944727 -2.267848 -1.806639\n H 2.680358 1.146869 -1.795735\n H 5.034966 1.196282 -1.133405"
  },
  {
    "path": "test/qm7/0973.xyz",
    "content": "13\ncharge = 0\n C 1.002029 -0.002380 0.223603\n C 2.501230 0.057493 0.047722\n C 3.291827 1.114214 0.858369\n N 3.994688 0.008554 1.493312\n C 3.316360 -0.979692 0.842115\n O 3.356755 -2.176735 0.902997\n H 0.509744 0.834584 -0.277294\n H 0.729340 0.025238 1.281798\n H 0.608364 -0.929331 -0.197996\n H 2.779352 0.047235 -1.008953\n H 2.676747 1.703837 1.543950\n H 3.932599 1.777435 0.272188\n H 4.700174 -0.026861 2.212100"
  },
  {
    "path": "test/qm7/0974.xyz",
    "content": "11\ncharge = 0\n C 0.934723 0.001333 -0.075064\n C 2.404292 0.128071 -0.071750\n C 3.275512 1.161268 -0.072401\n N 4.570528 0.676791 -0.067837\n C 4.425513 -0.598606 -0.064765\n O 3.145165 -1.017592 -0.066771\n H 0.481510 0.992530 -0.078822\n H 0.580040 -0.536052 0.808558\n H 0.584426 -0.540741 -0.957573\n H 3.061770 2.218340 -0.075805\n H 5.188530 -1.361443 -0.060781"
  },
  {
    "path": "test/qm7/0975.xyz",
    "content": "15\ncharge = 0\n C 0.983596 -0.692964 0.051386\n C 2.354217 -0.084584 -0.010599\n C 3.019515 0.205508 1.312214\n N 3.228268 -1.014623 2.078914\n C 3.184096 -0.267310 -1.195791\n O 2.509580 0.963251 -0.964094\n H 1.020564 -1.684008 0.510591\n H 0.565733 -0.794770 -0.950713\n H 0.310533 -0.062778 0.640521\n H 2.417384 0.965513 1.836113\n H 3.991546 0.659147 1.106656\n H 2.356565 -1.345108 2.473781\n H 3.848643 -0.836813 2.857906\n H 2.806185 -0.851366 -2.031914\n H 4.266873 -0.230996 -1.102082"
  },
  {
    "path": "test/qm7/0976.xyz",
    "content": "11\ncharge = 0\n C 0.880464 0.027285 -0.083662\n C 2.367641 0.033383 -0.081513\n C 3.222918 1.083069 -0.080119\n O 4.492350 0.665112 -0.078349\n N 4.509930 -0.704156 -0.078533\n C 3.261116 -1.071930 -0.080383\n H 0.484895 1.043722 -0.084087\n H 0.483537 -0.484826 0.796483\n H 0.486082 -0.484572 -0.965097\n H 3.076226 2.152321 -0.080171\n H 3.026241 -2.127507 -0.080878"
  },
  {
    "path": "test/qm7/0977.xyz",
    "content": "11\ncharge = 0\n C 1.025736 0.072629 -0.029112\n C 2.507128 0.119682 -0.025519\n C 3.341977 1.181682 -0.026249\n O 4.623940 0.721743 -0.021846\n C 4.491926 -0.613103 -0.018531\n N 3.277913 -1.033805 -0.020698\n H 0.600663 1.076949 -0.032713\n H 0.655522 -0.457597 0.851507\n H 0.659930 -0.462040 -0.908887\n H 3.207862 2.249712 -0.029411\n H 5.400704 -1.195151 -0.014740"
  },
  {
    "path": "test/qm7/0978.xyz",
    "content": "15\ncharge = 0\n C 0.956349 0.184629 -0.236442\n C 2.391678 -0.149181 0.048392\n C 2.765249 -0.174894 1.516888\n O 4.146923 -0.290067 1.708480\n C 3.148910 -0.986224 -0.899495\n N 3.444001 0.445164 -0.773945\n H 0.287306 -0.535930 0.242279\n H 0.751450 0.167201 -1.309552\n H 0.702955 1.177999 0.145580\n H 2.284779 -1.026281 2.009438\n H 2.374221 0.742230 1.986836\n H 4.543622 0.254954 1.012232\n H 2.635074 -1.326546 -1.793008\n H 3.931530 -1.641317 -0.533965\n H 3.055253 0.971071 -1.548129"
  },
  {
    "path": "test/qm7/0979.xyz",
    "content": "11\ncharge = 0\n C 1.085528 0.053273 -0.139927\n C 2.410522 0.035244 -0.015700\n C 3.356260 -1.126087 -0.032055\n O 4.655710 -0.537922 0.145316\n N 4.535604 0.821287 0.258154\n C 3.306681 1.159727 0.172276\n H 0.510266 -0.854300 -0.277557\n H 0.536982 0.986675 -0.106701\n H 3.351488 -1.669567 -0.980989\n H 3.183528 -1.831280 0.785703\n H 3.035331 2.204259 0.241981"
  },
  {
    "path": "test/qm7/0980.xyz",
    "content": "13\ncharge = 0\n C 1.043318 0.037876 -0.115816\n C 2.568436 0.006162 -0.077191\n C 3.167115 -1.232554 0.582724\n O 3.558778 -0.815111 1.901936\n N 3.614910 0.560897 1.933450\n C 3.122935 1.034727 0.864771\n H 0.658108 -0.741328 -0.777707\n H 0.677810 1.000041 -0.482251\n H 0.629175 -0.123303 0.882149\n H 2.961422 0.142966 -1.088170\n H 4.060941 -1.584332 0.057208\n H 2.460978 -2.057845 0.689688\n H 3.072666 2.109204 0.739597"
  },
  {
    "path": "test/qm7/0981.xyz",
    "content": "15\ncharge = 0\n C 0.962120 -0.014022 -0.201289\n C 2.448801 0.095114 -0.046113\n N 3.333668 -0.812158 -0.775824\n C 3.293347 0.603689 -1.140884\n C 4.553830 1.376553 -0.880462\n O 4.326281 2.760392 -0.706233\n H 0.566941 -0.857753 0.371342\n H 0.687921 -0.159053 -1.250506\n H 0.464937 0.892321 0.153701\n H 2.792495 0.290918 0.967149\n H 2.796722 -1.363278 -1.437675\n H 2.771911 0.864925 -2.062304\n H 5.277637 1.191660 -1.686590\n H 5.003303 1.014713 0.046284\n H 4.028386 3.128980 -1.541196"
  },
  {
    "path": "test/qm7/0982.xyz",
    "content": "13\ncharge = 0\n C 0.999329 0.146631 -0.055941\n C 2.487490 0.184615 0.119918\n N 3.353955 -0.713487 -0.606666\n C 3.347728 0.707045 -0.980015\n C 4.582322 1.448479 -0.647703\n O 4.925353 2.464935 -1.188336\n H 0.563194 -0.668010 0.528361\n H 0.732092 -0.004273 -1.105215\n H 0.542512 1.080761 0.278774\n H 2.827222 0.366023 1.137445\n H 2.828998 -1.246682 -1.292722\n H 2.847766 1.021648 -1.891271\n H 5.178739 0.988406 0.169782"
  },
  {
    "path": "test/qm7/0983.xyz",
    "content": "15\ncharge = 0\n C 0.921352 -0.044241 -0.011785\n C 2.425257 -0.090806 -0.014098\n N 3.139694 0.969433 0.746555\n C 4.104592 -0.042748 1.242953\n C 3.162605 -1.170546 0.799377\n O 3.654822 -2.321956 0.182952\n H 0.554878 0.866594 -0.492331\n H 0.531068 -0.072379 1.010424\n H 0.510319 -0.899877 -0.553164\n H 2.796708 -0.083718 -1.049095\n H 2.552120 1.286066 1.510518\n H 4.370401 0.022572 2.299942\n H 5.026886 -0.014393 0.650302\n H 2.539976 -1.514262 1.630840\n H 4.224522 -2.055946 -0.544799"
  },
  {
    "path": "test/qm7/0984.xyz",
    "content": "15\ncharge = 0\n C 0.929038 0.059676 -0.248495\n C 2.422898 -0.023834 -0.104524\n N 2.975673 0.064165 1.222517\n C 3.203495 -0.897272 -1.054391\n C 3.319685 0.597410 -1.140601\n O 4.477592 1.221555 -0.716370\n H 0.437484 -0.791489 0.234233\n H 0.633884 0.063676 -1.300391\n H 0.542440 0.977393 0.206832\n H 2.892306 -0.811242 1.723758\n H 2.504376 0.779576 1.763535\n H 2.651812 -1.433240 -1.817756\n H 4.066196 -1.417717 -0.654973\n H 2.861946 1.103914 -1.983403\n H 4.539475 1.002129 0.228400"
  },
  {
    "path": "test/qm7/0985.xyz",
    "content": "13\ncharge = 0\n C 1.038218 0.044097 0.294681\n C 2.522230 -0.000541 -0.002424\n N 3.372550 1.031234 0.641338\n C 4.053535 0.048429 1.510177\n C 3.306142 -1.057360 0.776112\n O 3.312051 -2.247655 0.804025\n H 0.587476 0.939371 -0.141040\n H 0.848471 0.050728 1.371650\n H 0.539806 -0.828287 -0.132962\n H 2.690228 -0.055762 -1.084439\n H 2.836802 1.718524 1.154640\n H 3.803396 0.089850 2.576977\n H 5.142384 0.027781 1.406764"
  },
  {
    "path": "test/qm7/0986.xyz",
    "content": "11\ncharge = 0\n C 0.961463 0.048825 0.059413\n C 2.435602 0.137399 0.055184\n N 3.176701 1.193828 0.052077\n C 4.472315 0.713894 0.048884\n C 4.441785 -0.632289 0.050273\n O 3.136657 -1.017349 0.054307\n H 0.549108 1.055441 0.059688\n H 0.604459 -0.485417 0.943174\n H 0.599490 -0.486965 -0.821386\n H 5.326500 1.371728 0.045842\n H 5.181121 -1.414286 0.048945"
  },
  {
    "path": "test/qm7/0987.xyz",
    "content": "15\ncharge = 0\n C 0.958383 -0.059034 0.222463\n C 2.463588 -0.061663 0.021521\n N 2.891542 -0.091676 -1.363579\n C 3.195177 0.981410 0.882378\n O 3.623639 -0.020807 1.812588\n C 3.197623 -1.064048 0.927451\n H 0.506327 0.815490 -0.255588\n H 0.700149 -0.035938 1.284533\n H 0.508444 -0.954847 -0.216575\n H 2.514969 0.708244 -1.861662\n H 2.516970 -0.913702 -1.825895\n H 2.577696 1.747829 1.361444\n H 4.041273 1.446529 0.365027\n H 2.581952 -1.810095 1.439845\n H 4.044858 -1.549480 0.431047"
  },
  {
    "path": "test/qm7/0988.xyz",
    "content": "13\ncharge = 0\n C 0.947914 -0.038073 0.109958\n C 2.417627 0.036637 -0.071224\n N 3.122207 -1.004739 -0.251806\n O 4.451598 -0.678170 -0.392906\n C 4.617391 0.750067 -0.291221\n C 3.218475 1.306330 -0.062548\n H 0.614418 -1.073902 0.062305\n H 0.430952 0.537329 -0.664164\n H 0.653069 0.385810 1.074841\n H 5.072860 1.104166 -1.218776\n H 5.299937 0.952712 0.537146\n H 2.886242 1.988109 -0.850610\n H 3.109602 1.835034 0.888724"
  },
  {
    "path": "test/qm7/0989.xyz",
    "content": "15\ncharge = 0\n C 1.066821 0.039881 -0.123765\n C 2.543909 0.218794 0.022329\n O 3.373829 -0.678234 -0.714099\n C 3.393376 0.698143 -1.060159\n C 4.684074 1.424749 -0.816818\n N 4.472444 2.862467 -0.904317\n H 0.722893 -0.822100 0.453439\n H 0.799421 -0.120174 -1.169811\n H 0.538819 0.924414 0.241727\n H 2.899778 0.401350 1.036481\n H 2.907990 0.921412 -2.012976\n H 5.439565 1.035959 -1.517969\n H 5.031800 1.180241 0.190373\n H 4.258041 3.132280 -1.856988\n H 5.314940 3.359439 -0.645758"
  },
  {
    "path": "test/qm7/0990.xyz",
    "content": "11\ncharge = 0\n C 0.937965 -0.031429 -0.010539\n C 2.422141 0.085169 0.107087\n O 3.208558 -0.726297 -0.749246\n C 3.235062 0.671626 -0.967692\n C 4.471629 1.353585 -0.669993\n N 5.444723 1.921719 -0.441777\n H 0.590703 -0.933324 0.498502\n H 0.633796 -0.087632 -1.056814\n H 0.451359 0.828778 0.454858\n H 2.826118 0.166422 1.114860\n H 2.742238 1.014283 -1.874544"
  },
  {
    "path": "test/qm7/0991.xyz",
    "content": "15\ncharge = 0\n C 1.011417 0.155641 0.140728\n C 2.503963 0.016036 0.054377\n O 3.211844 1.039737 0.776520\n C 4.127367 0.076361 1.313403\n C 3.230689 -1.078511 0.868997\n N 3.869072 -2.211705 0.264726\n H 0.680742 1.088504 -0.322061\n H 0.684859 0.155621 1.183266\n H 0.522724 -0.672254 -0.381244\n H 2.830997 0.000251 -0.998135\n H 4.300479 0.215680 2.383298\n H 5.090933 0.090544 0.785950\n H 2.597110 -1.429009 1.688322\n H 4.376074 -1.947924 -0.571457\n H 3.203241 -2.930072 0.012687"
  },
  {
    "path": "test/qm7/0992.xyz",
    "content": "15\ncharge = 0\n C 0.934528 0.010403 -0.090274\n C 2.427691 -0.039984 0.032628\n O 2.909680 0.055242 1.343574\n C 3.246762 -0.863510 -0.928393\n C 3.309285 0.633996 -0.981101\n N 4.527708 1.301302 -0.635258\n H 0.467147 -0.862539 0.378742\n H 0.630453 0.023237 -1.139309\n H 0.541723 0.907889 0.394486\n H 2.726259 -0.775197 1.792114\n H 2.748858 -1.402204 -1.726027\n H 4.116270 -1.362667 -0.514309\n H 2.795501 1.103079 -1.814661\n H 4.929054 0.859250 0.184098\n H 4.324890 2.256714 -0.362020"
  },
  {
    "path": "test/qm7/0993.xyz",
    "content": "15\ncharge = 0\n C 0.913756 -0.098514 0.111876\n C 2.420834 -0.095491 0.017473\n O 2.845161 -0.179867 -1.325667\n C 3.176544 0.972737 0.845327\n N 4.058440 -0.073745 1.383667\n C 3.189499 -1.135776 0.850597\n H 0.492599 0.779860 -0.389635\n H 0.578356 -0.078583 1.150801\n H 0.507925 -0.991982 -0.368816\n H 2.445318 0.544876 -1.815266\n H 2.536205 1.467656 1.585890\n H 3.697089 1.734059 0.255980\n H 4.165258 -0.069270 2.388117\n H 2.555267 -1.635007 1.592483\n H 3.714947 -1.889053 0.258465"
  },
  {
    "path": "test/qm7/0994.xyz",
    "content": "13\ncharge = 0\n C 0.864948 -0.104016 0.035589\n C 2.347156 -0.206407 0.008219\n C 3.109573 -0.012250 -1.069822\n C 4.548004 -0.123399 -1.045577\n N 5.219920 0.074072 -2.109304\n O 6.573919 -0.076734 -1.887475\n H 0.537310 0.656099 0.752507\n H 0.412305 -1.047819 0.357215\n H 0.461185 0.153116 -0.945101\n H 2.835623 -0.460253 0.947985\n H 2.662276 0.242608 -2.026967\n H 5.053623 -0.377219 -0.111379\n H 6.957148 0.095683 -2.751911"
  },
  {
    "path": "test/qm7/0995.xyz",
    "content": "13\ncharge = 0\n C 0.898320 0.198809 -0.041060\n C 2.378859 0.299200 -0.031558\n C 3.144777 0.345656 1.053091\n C 4.621006 0.446292 0.930530\n N 5.283717 0.485917 2.117134\n O 5.205339 0.491960 -0.134410\n H 0.577270 -0.698152 -0.580459\n H 0.458720 1.049491 -0.571767\n H 0.480987 0.165484 0.966676\n H 2.891841 0.338821 -0.990563\n H 2.704605 0.310806 2.046986\n H 4.806428 0.449016 2.997976\n H 6.285930 0.554391 2.102304"
  },
  {
    "path": "test/qm7/0996.xyz",
    "content": "13\ncharge = 0\n C 1.011442 0.170587 -0.010989\n C 2.495487 -0.027302 -0.059419\n C 3.104459 -1.045335 0.548089\n C 3.227080 0.987690 -0.828260\n N 4.489376 0.957540 -0.963231\n O 4.946417 2.011025 -1.724171\n H 0.527522 -0.612577 0.572466\n H 0.581124 0.164610 -1.017642\n H 0.758302 1.137646 0.435417\n H 2.536158 -1.778450 1.108250\n H 4.179429 -1.166362 0.498163\n H 2.655474 1.792352 -1.296454\n H 5.897042 1.869286 -1.746319"
  },
  {
    "path": "test/qm7/0997.xyz",
    "content": "13\ncharge = 0\n C 0.947636 -0.075233 -0.015443\n C 2.431036 0.083599 -0.004187\n C 3.065873 1.042176 0.665741\n C 3.172093 -0.872244 -0.892187\n N 4.441008 -1.181811 -0.518669\n O 2.661712 -1.324860 -1.897426\n H 0.464617 0.695495 0.585423\n H 0.656874 -1.057275 0.368403\n H 0.578314 -0.023704 -1.041729\n H 2.519404 1.758928 1.268933\n H 4.140192 1.173189 0.605777\n H 4.767856 -0.987285 0.409394\n H 4.930376 -1.864565 -1.071330"
  },
  {
    "path": "test/qm7/0998.xyz",
    "content": "13\ncharge = 0\n C 1.068868 0.077338 0.035406\n C 2.567075 -0.050676 -0.080120\n C 3.213277 0.598699 -1.221166\n C 4.503300 0.643562 -1.562550\n N 3.101356 -0.731967 0.862833\n O 4.470148 -0.858285 0.771205\n H 0.660350 0.663897 -0.787193\n H 0.793186 0.564578 0.972172\n H 0.594373 -0.905329 0.022744\n H 2.511833 1.114607 -1.871711\n H 5.282020 0.166842 -0.989046\n H 4.792828 1.182778 -2.458015\n H 4.681667 -1.386766 1.545541"
  },
  {
    "path": "test/qm7/0999.xyz",
    "content": "15\ncharge = 0\n C 0.893960 -0.032357 0.117525\n C 2.417238 -0.105732 0.049005\n C 3.036856 0.011053 1.439286\n C 2.845686 -1.378158 -0.603805\n N 3.509159 -1.358364 -1.680225\n O 3.810003 -2.636603 -2.126168\n H 0.576353 0.899682 0.591425\n H 0.488184 -0.859706 0.707718\n H 0.448984 -0.078590 -0.878423\n H 2.786341 0.712840 -0.576285\n H 2.715800 -0.814574 2.081743\n H 2.728552 0.943286 1.918914\n H 4.127474 -0.004079 1.390514\n H 2.577039 -2.330805 -0.136967\n H 4.304560 -2.471993 -2.933461"
  },
  {
    "path": "test/qm7/1000.xyz",
    "content": "15\ncharge = 0\n C 0.875251 -0.087926 0.191840\n C 2.389850 -0.095299 0.021516\n C 3.098765 -0.223158 1.364790\n C 2.786829 -1.266401 -0.865563\n N 3.419169 -0.943337 -2.021089\n O 2.552438 -2.416659 -0.557934\n H 0.570275 0.726268 0.853366\n H 0.547325 -1.032981 0.628646\n H 0.362232 0.039341 -0.764389\n H 2.699386 0.841175 -0.457118\n H 2.832822 -1.171736 1.834824\n H 2.802819 0.590822 2.030663\n H 4.185141 -0.193686 1.252192\n H 3.612425 0.006910 -2.274926\n H 3.700482 -1.685433 -2.638621"
  },
  {
    "path": "test/qm7/1001.xyz",
    "content": "11\ncharge = 0\n C 0.896119 0.024925 0.092843\n C 2.342315 -0.024281 0.059821\n C 3.544907 -0.082650 0.020938\n C 4.959239 -0.078344 0.023557\n N 5.614673 -0.988878 -0.583146\n O 6.969183 -0.791054 -0.451028\n H 0.546473 0.922684 0.608155\n H 0.489035 -0.845358 0.614304\n H 0.483974 0.032429 -0.919539\n H 5.484080 0.717842 0.554536\n H 7.346201 -1.527123 -0.941451"
  },
  {
    "path": "test/qm7/1002.xyz",
    "content": "11\ncharge = 0\n C 1.042521 0.000325 -0.087458\n C 2.489727 0.008186 -0.107306\n C 3.692856 0.009349 -0.109999\n C 5.145109 -0.014218 -0.050675\n N 5.750853 0.443522 -1.174688\n O 5.752737 -0.410175 0.920597\n H 0.646704 -0.604302 -0.907156\n H 0.648417 1.013786 -0.196084\n H 0.669276 -0.412125 0.852648\n H 5.219233 0.764297 -1.962390\n H 6.755477 0.455655 -1.204578"
  },
  {
    "path": "test/qm7/1003.xyz",
    "content": "15\ncharge = 0\n C 1.980884 -0.253352 1.339210\n C 2.531100 0.002408 -0.060056\n C 3.011336 -1.245434 -0.732799\n C 2.042449 -2.325100 -1.092550\n N 4.260811 -1.320039 -0.961416\n O 4.604969 -2.521970 -1.572166\n H 1.615922 0.674028 1.785622\n H 2.756560 -0.660975 1.991234\n H 1.149471 -0.962368 1.323834\n H 3.362518 0.708617 -0.017110\n H 1.748401 0.454523 -0.681250\n H 1.016029 -2.019859 -0.889689\n H 2.256674 -3.238778 -0.531798\n H 2.139722 -2.581493 -2.149972\n H 5.553255 -2.429298 -1.693794"
  },
  {
    "path": "test/qm7/1004.xyz",
    "content": "15\ncharge = 0\n C 3.548836 -1.509818 0.021924\n C 3.021530 -0.099374 -0.178713\n C 3.219979 0.799253 1.043171\n C 4.653804 1.071060 1.333948\n N 5.159846 0.744152 2.446869\n O 6.502257 1.083011 2.522017\n H 3.389978 -2.121483 -0.868932\n H 3.045665 -2.000729 0.859412\n H 4.619243 -1.508184 0.241298\n H 1.953239 -0.133069 -0.413301\n H 3.508284 0.359668 -1.046822\n H 2.763482 0.348489 1.928528\n H 2.715049 1.756655 0.867071\n H 5.272163 1.553870 0.571899\n H 6.750543 0.785111 3.401232"
  },
  {
    "path": "test/qm7/1005.xyz",
    "content": "15\ncharge = 0\n C 1.029078 -0.261181 0.057601\n C 2.546825 -0.208201 0.035416\n C 3.075419 1.212622 0.059508\n C 4.590073 1.289971 0.038055\n N 5.093700 2.551847 0.058943\n O 5.306712 0.312812 0.006326\n H 0.669742 -1.292340 0.039740\n H 0.598275 0.253351 -0.806503\n H 0.625458 0.213336 0.957009\n H 2.931814 -0.715701 -0.852788\n H 2.958649 -0.755187 0.887402\n H 2.716477 1.739549 0.952395\n H 2.689660 1.779227 -0.797150\n H 4.503029 3.361779 0.085749\n H 6.091390 2.670936 0.047015"
  },
  {
    "path": "test/qm7/1006.xyz",
    "content": "13\ncharge = 0\n C 1.271366 0.785548 -0.124150\n C 2.123252 -0.161603 0.240793\n C 3.159321 -0.750394 -0.659830\n N 4.493093 -0.592167 -0.121397\n C 5.332504 -1.628962 0.096442\n O 5.089608 -2.789348 -0.140798\n H 0.525442 1.173980 0.559119\n H 1.283103 1.199314 -1.128169\n H 2.095452 -0.559681 1.252806\n H 3.091910 -0.301722 -1.656702\n H 3.011232 -1.827898 -0.770301\n H 4.804031 0.330617 0.131968\n H 6.296484 -1.298382 0.527126"
  },
  {
    "path": "test/qm7/1007.xyz",
    "content": "13\ncharge = 0\n C 0.778133 0.049135 -0.182063\n C 2.226421 -0.298183 -0.193492\n C 3.146518 0.385135 -0.867110\n N 4.501278 0.087668 -0.897911\n C 5.434121 0.793041 -1.590134\n O 6.610581 0.528242 -1.613881\n H 0.425123 0.256992 0.833085\n H 0.166845 -0.774040 -0.565540\n H 0.575096 0.930382 -0.794204\n H 2.535138 -1.164619 0.388215\n H 2.877245 1.255252 -1.458805\n H 4.845543 -0.705901 -0.376521\n H 4.994269 1.646317 -2.139529"
  },
  {
    "path": "test/qm7/1008.xyz",
    "content": "13\ncharge = 0\n C 0.760563 -0.300229 -1.023006\n C 2.041238 0.162270 -0.383637\n C 3.107876 0.491959 -1.112039\n N 1.982800 0.203951 1.012882\n C 2.955835 0.575456 1.890830\n O 2.801658 0.574683 3.087737\n H 0.361543 0.467260 -1.688092\n H -0.008502 -0.528595 -0.282913\n H 0.927625 -1.201539 -1.614883\n H 3.048859 0.424872 -2.189840\n H 4.044744 0.827797 -0.691245\n H 1.117774 -0.072191 1.452149\n H 3.898977 0.876815 1.410077"
  },
  {
    "path": "test/qm7/1009.xyz",
    "content": "13\ncharge = 0\n C 1.038909 0.021152 -0.081710\n C 2.534812 0.041670 -0.022992\n C 3.162815 -0.555144 1.132576\n O 2.566078 -1.070226 2.055582\n C 3.266627 0.601060 -1.020464\n N 4.609571 0.710815 -1.138374\n H 0.658432 -1.003110 -0.048381\n H 0.671523 0.496319 -0.993613\n H 0.604863 0.539782 0.777138\n H 4.276276 -0.531930 1.161025\n H 2.730474 1.032748 -1.861844\n H 5.238076 0.360057 -0.440976\n H 5.009065 1.155016 -1.941078"
  },
  {
    "path": "test/qm7/1010.xyz",
    "content": "17\ncharge = 0\n C 1.034696 -0.088984 0.021651\n C 2.555446 -0.072111 0.087967\n C 3.026777 1.100513 0.952692\n N 3.012878 -1.364267 0.587678\n C 3.100116 0.066441 -1.333600\n O 4.511970 0.035348 -1.399261\n H 0.610364 -0.237059 1.018589\n H 0.691821 -0.908851 -0.612536\n H 0.641509 0.852452 -0.370942\n H 2.615657 1.015977 1.962389\n H 2.706242 2.064542 0.544631\n H 4.116396 1.107825 1.047910\n H 2.805730 -1.459791 1.574942\n H 4.019171 -1.427519 0.478484\n H 2.703553 0.982173 -1.791747\n H 2.754411 -0.787024 -1.920722\n H 4.850373 0.874435 -1.078434"
  },
  {
    "path": "test/qm7/1011.xyz",
    "content": "15\ncharge = 0\n C 1.043159 -0.199023 -0.062376\n C 2.483293 0.186642 -0.363197\n C 2.829763 0.003497 -1.832784\n N 2.747815 1.549887 0.059771\n C 3.650475 1.882600 1.006921\n O 4.348259 1.107577 1.620707\n H 0.856663 -1.237893 -0.343565\n H 0.343854 0.427522 -0.625468\n H 0.824382 -0.086124 1.000817\n H 3.153766 -0.426261 0.243246\n H 2.200952 0.638054 -2.465706\n H 2.668974 -1.032460 -2.139457\n H 3.873804 0.259559 -2.020918\n H 2.231313 2.297283 -0.374712\n H 3.691417 2.976250 1.173832"
  },
  {
    "path": "test/qm7/1012.xyz",
    "content": "17\ncharge = 0\n C 0.966586 0.267669 0.003368\n C 2.457980 -0.010823 -0.130608\n C 2.874236 -1.286606 0.599201\n N 2.252020 -2.478280 0.017116\n C 2.904114 -0.030008 -1.592461\n O 2.246352 -0.998414 -2.370604\n H 0.652411 0.255833 1.051102\n H 0.375139 -0.467463 -0.546735\n H 0.716737 1.247680 -0.409599\n H 3.006700 0.808071 0.352890\n H 2.658055 -1.176394 1.672455\n H 3.957877 -1.406380 0.504546\n H 1.269027 -2.522310 0.257073\n H 2.681519 -3.319874 0.378566\n H 3.996636 -0.173788 -1.625214\n H 2.696308 0.942583 -2.050508\n H 2.254402 -1.811395 -1.835979"
  },
  {
    "path": "test/qm7/1013.xyz",
    "content": "17\ncharge = 0\n C 1.485020 1.037809 -0.597416\n C 1.591487 0.307374 0.733109\n C 2.915347 0.467367 1.488164\n N 2.824648 0.111448 2.901419\n C 4.058638 -0.360519 0.924571\n O 4.328558 0.007161 -0.413114\n H 1.662609 2.109252 -0.466246\n H 0.484821 0.919948 -1.021836\n H 2.213284 0.669320 -1.317954\n H 0.798483 0.670275 1.397741\n H 1.398812 -0.764446 0.591478\n H 3.220558 1.519971 1.439232\n H 2.456433 -0.829537 2.996406\n H 2.167603 0.721708 3.371510\n H 3.784208 -1.426414 0.988400\n H 4.932903 -0.202348 1.566261\n H 5.106997 -0.470988 -0.705236"
  },
  {
    "path": "test/qm7/1014.xyz",
    "content": "15\ncharge = 0\n C 3.112981 1.497260 0.295717\n C 2.653396 0.095093 -0.063874\n C 3.208718 -0.984859 0.855718\n N 4.651375 -1.094907 0.820752\n C 5.298466 -1.917255 -0.032058\n O 4.764799 -2.650826 -0.832531\n H 2.681917 2.240352 -0.378207\n H 4.200151 1.590506 0.226626\n H 2.816499 1.764630 1.314781\n H 2.939598 -0.145978 -1.091766\n H 1.560531 0.040007 -0.023458\n H 2.808646 -1.958135 0.566650\n H 2.908090 -0.792703 1.890337\n H 5.207883 -0.512264 1.421328\n H 6.397940 -1.859040 0.082385"
  },
  {
    "path": "test/qm7/1015.xyz",
    "content": "15\ncharge = 0\n C 1.590861 -0.952085 -0.311862\n C 2.915284 -0.196027 -0.299255\n C 2.864304 1.020018 0.556710\n N 3.644197 1.139156 1.547729\n O 3.443306 2.325603 2.222400\n C 4.336718 2.399580 3.311271\n H 1.643421 -1.815043 -0.978836\n H 0.772173 -0.314652 -0.656041\n H 1.337060 -1.310658 0.687995\n H 3.167854 0.106548 -1.322720\n H 3.724777 -0.836616 0.057335\n H 2.138781 1.806231 0.331120\n H 4.131424 3.352042 3.800100\n H 5.375915 2.376255 2.970672\n H 4.168516 1.579858 4.015783"
  },
  {
    "path": "test/qm7/1016.xyz",
    "content": "9\ncharge = 0\n C 1.033250 -0.064397 0.086986\n C 2.367801 -0.018970 0.075936\n C 3.135138 -0.739498 1.126396\n O 4.329105 -0.759824 1.202775\n C 3.094148 0.703978 -0.918343\n N 3.677132 1.287159 -1.720518\n H 0.520461 -0.625651 0.860927\n H 0.431353 0.443277 -0.655591\n H 2.486421 -1.271265 1.853142"
  },
  {
    "path": "test/qm7/1017.xyz",
    "content": "9\ncharge = 0\n C 1.362761 -0.307816 0.044140\n C 1.870236 0.425589 -0.942407\n C 3.298960 0.448189 -1.268746\n O 3.782759 1.102977 -2.156048\n C 4.173635 -0.401231 -0.432484\n N 4.863546 -1.058152 0.211446\n H 1.993189 -0.935779 0.665830\n H 0.301272 -0.302544 0.260120\n H 1.257143 1.059067 -1.574341"
  },
  {
    "path": "test/qm7/1018.xyz",
    "content": "11\ncharge = 0\n C 0.951647 -0.142546 -0.015917\n C 2.481042 -0.067343 0.069813\n C 2.931243 1.385449 0.037614\n O 3.600303 1.925429 0.863939\n C 2.999038 -0.782486 1.225982\n N 3.382262 -1.370622 2.135140\n H 0.599914 0.407730 -0.890894\n H 0.495318 0.288314 0.875970\n H 0.625389 -1.178141 -0.106054\n H 2.903966 -0.532564 -0.831277\n H 2.557088 1.927370 -0.857814"
  },
  {
    "path": "test/qm7/1019.xyz",
    "content": "17\ncharge = 0\n C 1.048120 -0.126570 0.034703\n C 2.564470 -0.021176 -0.038283\n C 2.999309 1.406625 -0.329172\n O 3.136558 -0.465619 1.194189\n C 3.101058 -0.994667 -1.083577\n N 4.549385 -0.945916 -1.152247\n H 0.654815 0.542166 0.805729\n H 0.749413 -1.146811 0.284096\n H 0.585143 0.152113 -0.915404\n H 2.661270 2.077302 0.467717\n H 2.565964 1.762791 -1.266870\n H 4.084677 1.460968 -0.409857\n H 2.966045 0.202342 1.863287\n H 2.690425 -0.714277 -2.058401\n H 2.701041 -1.990030 -0.834357\n H 4.896142 -1.605423 -1.836054\n H 4.930275 -1.210217 -0.251509"
  },
  {
    "path": "test/qm7/1020.xyz",
    "content": "13\ncharge = 0\n C 1.006598 -0.079938 0.061295\n C 2.532917 -0.045595 0.068740\n C 3.068734 1.263382 -0.506012\n O 3.037894 -0.270038 1.372858\n C 3.036385 -1.163710 -0.748926\n N 3.402154 -2.013527 -1.429719\n H 0.626206 0.753468 0.658399\n H 0.649894 -1.015728 0.491641\n H 0.614100 0.017140 -0.952122\n H 2.690648 2.098297 0.090444\n H 2.743548 1.404277 -1.537950\n H 4.158246 1.269707 -0.473488\n H 2.724078 0.447444 1.931851"
  },
  {
    "path": "test/qm7/1021.xyz",
    "content": "13\ncharge = 0\n C 1.043235 0.082181 -0.048926\n C 2.568462 0.031929 -0.039560\n C 3.101131 -1.362050 0.332402\n O 2.674791 -1.760552 1.609964\n C 3.122776 0.430475 -1.328003\n N 3.563584 0.719038 -2.350291\n H 0.668195 -0.256006 0.917059\n H 0.643077 -0.573280 -0.824938\n H 0.683550 1.094286 -0.236488\n H 2.948930 0.746955 0.701101\n H 4.193430 -1.375013 0.244230\n H 2.703574 -2.095819 -0.372692\n H 3.200766 -1.304153 2.271343"
  },
  {
    "path": "test/qm7/1022.xyz",
    "content": "11\ncharge = 0\n C 1.016828 -0.203526 -0.129853\n C 2.518521 0.037773 -0.001868\n C 3.044628 0.948821 -1.068923\n O 3.589004 2.001909 -0.886483\n C 2.847281 0.463954 -2.454350\n N 2.693648 0.070072 -3.523991\n H 0.683931 -0.892418 0.647263\n H 0.762487 -0.641417 -1.097235\n H 0.459088 0.728156 -0.018332\n H 3.053057 -0.915406 -0.091605\n H 2.777126 0.486800 0.958187"
  },
  {
    "path": "test/qm7/1023.xyz",
    "content": "17\ncharge = 0\n C 1.093503 0.271213 -0.057993\n C 2.604377 0.138813 0.025742\n C 3.151612 -0.971728 -0.845995\n O 2.850036 -0.695224 -2.193553\n C 4.656921 -1.140345 -0.693330\n N 5.128887 -2.102857 -1.681254\n H 0.733429 1.092773 0.565324\n H 0.599191 -0.644470 0.279053\n H 0.780822 0.459937 -1.086067\n H 2.909670 -0.050047 1.061310\n H 3.079470 1.076758 -0.282662\n H 2.668806 -1.921112 -0.546103\n H 3.486312 -1.223426 -2.699107\n H 4.898212 -1.408513 0.344722\n H 5.132187 -0.178106 -0.907387\n H 4.941682 -3.052975 -1.385710\n H 6.123892 -2.022680 -1.837091"
  },
  {
    "path": "test/qm7/1024.xyz",
    "content": "13\ncharge = 0\n C 0.971379 0.110705 -0.105207\n C 2.487818 0.081445 -0.037993\n C 3.041818 -1.131952 0.704109\n O 4.443469 -1.221387 0.646365\n C 2.570424 -1.150053 2.100379\n N 2.217672 -1.127157 3.194419\n H 0.628812 0.983241 -0.663648\n H 0.527042 0.157109 0.891544\n H 0.580282 -0.778326 -0.606971\n H 2.864155 0.988136 0.448475\n H 2.921222 0.050700 -1.041155\n H 2.670696 -2.044903 0.227311\n H 4.820491 -0.451959 1.084772"
  },
  {
    "path": "test/qm7/1025.xyz",
    "content": "13\ncharge = 0\n C 0.717290 -1.379831 0.424539\n C 1.563197 -0.395047 0.163046\n C 2.809143 -0.144924 0.935789\n O 3.892598 -0.081395 0.015149\n N 5.007908 0.406908 0.646794\n C 6.016885 0.425015 -0.115167\n H -0.201510 -1.503198 -0.136607\n H 0.911145 -2.096699 1.216400\n H 1.355945 0.306494 -0.641335\n H 2.984696 -0.938832 1.669688\n H 2.750463 0.810616 1.469826\n H 6.937342 0.805912 0.310067\n H 5.982088 0.081383 -1.148060"
  },
  {
    "path": "test/qm7/1026.xyz",
    "content": "15\ncharge = 0\n C 0.936775 -0.345777 -0.206143\n C 2.440141 -0.443663 -0.351024\n C 2.871889 -1.007026 -1.684721\n O 3.044411 0.852790 -0.265129\n N 3.002356 1.313652 1.021858\n C 3.487846 2.476425 1.133013\n H 0.485023 -1.339895 -0.245443\n H 0.514119 0.258118 -1.013426\n H 0.675309 0.113193 0.748321\n H 2.850860 -1.050066 0.464122\n H 2.504409 -0.381751 -2.502057\n H 2.466946 -2.012410 -1.814950\n H 3.959796 -1.059139 -1.751896\n H 3.501509 2.903209 2.128394\n H 3.880121 3.035019 0.284192"
  },
  {
    "path": "test/qm7/1027.xyz",
    "content": "15\ncharge = 0\n C 1.174129 0.038665 -0.200561\n C 2.677989 -0.036580 -0.036728\n C 3.096522 -0.935544 1.113234\n O 2.303167 -1.525303 1.820328\n N 4.434181 -1.038267 1.302378\n C 4.982934 -1.855256 2.355505\n H 0.909991 0.692237 -1.034375\n H 0.703060 0.422941 0.704849\n H 0.753303 -0.949976 -0.387244\n H 3.099186 0.960445 0.135648\n H 3.149346 -0.409078 -0.953370\n H 5.054270 -0.533957 0.695238\n H 4.683990 -2.899529 2.238247\n H 4.635491 -1.518419 3.335024\n H 6.070250 -1.792298 2.324316"
  },
  {
    "path": "test/qm7/1028.xyz",
    "content": "15\ncharge = 0\n C 0.757532 -0.448709 -0.375602\n C 2.242411 -0.170314 -0.213054\n C 2.830369 -0.936430 0.946818\n O 4.212983 -0.618006 1.024161\n N 4.790186 -1.292994 2.066472\n C 6.024739 -1.040247 2.174984\n H 0.343520 0.110302 -1.216764\n H 0.198044 -0.162607 0.519166\n H 0.568649 -1.509983 -0.558668\n H 2.411987 0.899103 -0.054455\n H 2.780630 -0.441141 -1.126583\n H 2.713869 -2.017164 0.805872\n H 2.341448 -0.663168 1.889000\n H 6.552444 -1.538307 2.979025\n H 6.548176 -0.359934 1.504439"
  },
  {
    "path": "test/qm7/1029.xyz",
    "content": "15\ncharge = 0\n C 1.041382 -0.090754 0.158144\n C 2.540703 0.153542 0.001209\n N 3.205571 0.600179 1.212263\n C 3.212391 -1.097522 -0.512084\n C 4.603893 -1.424980 -0.235487\n O 3.545832 -2.076746 0.462475\n H 0.537642 0.814361 0.506536\n H 0.860292 -0.884840 0.887870\n H 0.579701 -0.387447 -0.788343\n H 2.690471 0.926196 -0.764206\n H 3.141630 -0.129371 1.914135\n H 2.747051 1.421834 1.583849\n H 2.761171 -1.512437 -1.413307\n H 5.191102 -0.736416 0.363353\n H 5.150959 -2.058100 -0.929708"
  },
  {
    "path": "test/qm7/1030.xyz",
    "content": "17\ncharge = 0\n C 1.221066 0.241035 -0.228724\n C 2.692887 0.594019 -0.215975\n N 3.443370 -0.321273 0.624995\n C 4.876438 -0.080487 0.662552\n C 5.189834 1.005666 1.678844\n O 4.612454 0.695741 2.920836\n H 0.659735 0.939949 -0.851932\n H 0.806800 0.268635 0.781189\n H 1.059858 -0.763446 -0.631894\n H 2.822286 1.606924 0.177273\n H 3.083626 0.610570 -1.248036\n H 3.253265 -1.273843 0.344184\n H 5.290175 0.193429 -0.321852\n H 5.364392 -1.004135 0.985600\n H 4.834165 1.981309 1.313457\n H 6.271683 1.086632 1.815085\n H 3.770962 0.271594 2.696578"
  },
  {
    "path": "test/qm7/1031.xyz",
    "content": "17\ncharge = 0\n C 1.148190 -0.008728 -0.308573\n C 2.618151 0.132124 0.060282\n N 2.998672 1.507763 0.404617\n C 3.008883 -0.802310 1.199947\n C 4.501279 -0.827979 1.493925\n O 4.990621 0.387023 2.001843\n H 0.882577 0.666048 -1.126965\n H 0.512373 0.234457 0.548808\n H 0.910561 -1.028599 -0.622342\n H 3.224285 -0.139836 -0.813075\n H 2.393226 1.857817 1.140837\n H 2.875440 2.121669 -0.391788\n H 2.680553 -1.816581 0.948155\n H 2.467716 -0.511420 2.109789\n H 5.039915 -1.118255 0.575978\n H 4.713841 -1.597188 2.242263\n H 4.591218 1.079076 1.446208"
  },
  {
    "path": "test/qm7/1032.xyz",
    "content": "13\ncharge = 0\n C 1.086009 -0.107671 -0.038455\n C 2.580033 -0.097047 0.005722\n N 3.120491 -1.174559 0.621732\n C 3.286400 0.930461 -0.540684\n C 4.719061 1.036134 -0.551240\n O 5.350542 1.951314 -1.037341\n H 0.725688 -0.994273 -0.569150\n H 0.704262 0.777355 -0.542282\n H 0.673964 -0.137586 0.974885\n H 2.529866 -1.890569 0.998888\n H 4.111833 -1.287627 0.717346\n H 2.739023 1.739282 -1.007853\n H 5.279536 0.199877 -0.067989"
  },
  {
    "path": "test/qm7/1033.xyz",
    "content": "17\ncharge = 0\n C 0.992512 -0.029596 -0.018830\n C 2.515561 -0.071885 0.073515\n N 3.182245 0.990464 -0.660764\n C 2.986399 -0.045470 1.531918\n C 4.478545 -0.231818 1.673895\n O 2.662431 1.195313 2.149713\n H 0.667517 -0.113878 -1.058933\n H 0.599905 0.919269 0.361708\n H 0.527160 -0.847423 0.540964\n H 2.853308 -1.029588 -0.343023\n H 3.011898 1.874207 -0.192981\n H 2.812687 1.065777 -1.599862\n H 2.471176 -0.861771 2.059467\n H 5.009141 0.561330 1.146901\n H 4.785161 -1.189580 1.247889\n H 4.759720 -0.211503 2.728010\n H 1.709434 1.241673 2.257803"
  },
  {
    "path": "test/qm7/1034.xyz",
    "content": "15\ncharge = 0\n C 2.564400 -0.678255 -1.389104\n C 2.643629 -0.199584 0.050867\n N 3.055200 -1.234225 0.977741\n C 2.081373 -2.196074 1.417107\n C 4.340398 -1.289159 1.394849\n O 5.222974 -0.532131 1.056407\n H 2.238533 0.137121 -2.038823\n H 1.853960 -1.499956 -1.507343\n H 3.543716 -1.016196 -1.732663\n H 1.672750 0.185294 0.381102\n H 3.373727 0.606218 0.136288\n H 1.250039 -1.705339 1.934223\n H 2.549799 -2.897361 2.109221\n H 1.672464 -2.769186 0.579164\n H 4.512128 -2.121278 2.104384"
  },
  {
    "path": "test/qm7/1035.xyz",
    "content": "15\ncharge = 0\n C 2.447186 1.152577 -0.953930\n C 2.619437 -0.076034 -0.077510\n N 3.094871 0.234727 1.250841\n C 4.401935 0.128669 1.600512\n C 4.733364 0.543162 3.013297\n O 5.256191 -0.280658 0.838694\n H 2.084263 0.867731 -1.944449\n H 3.400089 1.671050 -1.075183\n H 1.727496 1.853139 -0.521844\n H 3.355244 -0.751338 -0.515970\n H 1.675109 -0.621945 0.008090\n H 2.453857 0.634711 1.912952\n H 3.870063 0.879210 3.589998\n H 5.472648 1.344617 2.975302\n H 5.195836 -0.303309 3.522910"
  },
  {
    "path": "test/qm7/1036.xyz",
    "content": "15\ncharge = 0\n C 1.356243 0.352817 -0.650103\n C 2.852171 0.135666 -0.574335\n N 3.239970 -0.358058 0.734014\n C 4.649849 -0.628511 0.867514\n C 5.028282 -0.863170 2.307086\n O 5.919018 -1.582624 2.664102\n H 1.071882 0.755859 -1.624069\n H 1.028346 1.048740 0.124463\n H 0.814021 -0.587388 -0.511959\n H 3.373521 1.085520 -0.736955\n H 3.171489 -0.537272 -1.388713\n H 2.704533 -1.190723 0.951570\n H 5.200834 0.271692 0.559000\n H 5.037707 -1.458580 0.257347\n H 4.411044 -0.293379 3.035246"
  },
  {
    "path": "test/qm7/1037.xyz",
    "content": "11\ncharge = 0\n C 0.976141 -0.076183 -0.056513\n C 2.469699 -0.060971 -0.138200\n N 3.171953 0.135779 -1.190338\n O 2.401254 0.344981 -2.310251\n C 3.204377 -0.285354 1.063775\n C 3.751314 -0.481643 2.115739\n H 0.526854 0.105505 -1.029200\n H 0.638638 0.686368 0.649336\n H 0.638643 -1.042112 0.326486\n H 3.060954 0.473545 -2.997617\n H 4.256764 -0.653516 3.036574"
  },
  {
    "path": "test/qm7/1038.xyz",
    "content": "13\ncharge = 0\n C 2.241377 -1.395400 -0.521682\n C 2.831879 -0.022596 -0.393771\n O 2.887520 0.753987 -1.320326\n C 3.354946 0.360468 0.948474\n C 4.736257 0.920351 0.971811\n N 3.594187 1.773473 1.194240\n H 2.000151 -1.607161 -1.561452\n H 1.332285 -1.457641 0.084526\n H 2.933833 -2.146688 -0.132036\n H 3.008447 -0.217887 1.798745\n H 5.251455 0.980356 0.018259\n H 5.358632 0.729022 1.839090\n H 3.376832 2.263307 0.327132"
  },
  {
    "path": "test/qm7/1039.xyz",
    "content": "15\ncharge = 0\n C 1.055220 0.058227 -0.290069\n C 2.560031 0.115283 -0.097555\n O 3.208121 -0.935988 -0.793762\n C 3.129246 1.419126 -0.600498\n C 4.526199 1.522960 -1.049383\n N 3.426705 1.589298 -2.015297\n H 0.647996 -0.886185 0.084055\n H 0.801446 0.152195 -1.348479\n H 0.564169 0.867475 0.255353\n H 2.787836 0.042020 0.977124\n H 2.745822 -1.755138 -0.604141\n H 2.669922 2.289128 -0.137230\n H 5.125091 0.619496 -1.024950\n H 5.069943 2.450723 -0.907511\n H 3.347863 0.681888 -2.466535"
  },
  {
    "path": "test/qm7/1040.xyz",
    "content": "17\ncharge = 0\n C 1.148073 -0.723208 0.251225\n C 2.624793 -0.502859 0.041860\n O 3.236360 -1.735700 -0.243883\n C 4.622873 -1.626066 -0.456267\n C 5.155630 -2.982388 -0.842918\n N 4.591914 -3.394643 -2.116270\n H 0.651672 0.222759 0.478384\n H 0.975302 -1.411697 1.080743\n H 0.690577 -1.145077 -0.645924\n H 3.079954 -0.059909 0.941664\n H 2.797567 0.200979 -0.786807\n H 5.121254 -1.269238 0.458139\n H 4.826069 -0.906020 -1.262891\n H 4.953474 -3.679437 -0.014438\n H 6.242700 -2.904183 -0.944025\n H 3.582596 -3.424704 -2.036665\n H 4.902193 -4.325618 -2.362337"
  },
  {
    "path": "test/qm7/1041.xyz",
    "content": "11\ncharge = 0\n C 3.105106 1.347834 -0.768000\n C 2.487719 0.337822 -0.167137\n O 3.046028 -0.709699 0.480534\n C 4.448829 -0.720877 0.517066\n C 4.893979 -1.901702 1.245384\n N 5.285090 -2.820095 1.812496\n H 2.504435 2.110344 -1.243326\n H 4.179828 1.460403 -0.814602\n H 1.407902 0.251096 -0.136658\n H 4.837213 0.174462 1.019594\n H 4.869381 -0.748597 -0.496551"
  },
  {
    "path": "test/qm7/1042.xyz",
    "content": "13\ncharge = 0\n C 3.414408 1.175503 0.802645\n C 2.609046 0.132901 0.053243\n O 1.399248 0.090253 0.187367\n C 3.294233 -0.806797 -0.818044\n C 4.627524 -0.819801 -1.014441\n N 5.308804 -1.670739 -1.811822\n H 2.727290 1.776672 1.394883\n H 3.957197 1.828313 0.113878\n H 4.145514 0.709201 1.468410\n H 2.652388 -1.524268 -1.320991\n H 5.256578 -0.096455 -0.504854\n H 4.831758 -2.382954 -2.333677\n H 6.303810 -1.612018 -1.902395"
  },
  {
    "path": "test/qm7/1043.xyz",
    "content": "11\ncharge = 0\n C 0.966205 -0.210267 -0.287626\n C 2.338421 0.141834 0.190888\n O 2.731374 1.267966 0.324601\n C 3.284897 -1.009324 0.571026\n C 2.998515 -2.287197 -0.050814\n N 2.756226 -3.290082 -0.557737\n H 0.373658 0.694277 -0.405465\n H 0.481350 -0.897786 0.411319\n H 1.033573 -0.741640 -1.241500\n H 3.221089 -1.122684 1.659336\n H 4.305392 -0.695696 0.343671"
  },
  {
    "path": "test/qm7/1044.xyz",
    "content": "17\ncharge = 0\n C 3.589639 -0.082894 -1.643917\n C 2.920079 -0.223025 -0.284858\n O 3.199111 -1.482105 0.291619\n C 3.255498 0.921506 0.674359\n C 4.729688 1.069422 1.018176\n N 5.243029 -0.137459 1.668833\n H 3.261366 -0.893336 -2.296754\n H 4.677497 -0.148539 -1.560227\n H 3.336437 0.869103 -2.120047\n H 1.835075 -0.204538 -0.441688\n H 4.074481 -1.395750 0.707189\n H 2.684449 0.767216 1.597596\n H 2.903577 1.865237 0.244227\n H 4.867082 1.973948 1.627908\n H 5.310047 1.222926 0.104155\n H 4.846266 -0.233536 2.596664\n H 6.248078 -0.092957 1.777464"
  },
  {
    "path": "test/qm7/1045.xyz",
    "content": "13\ncharge = 0\n C 0.916809 0.047839 0.059951\n C 2.428396 0.118353 -0.029240\n O 2.863800 0.570098 -1.288604\n C 2.997254 0.984724 1.103421\n C 4.449919 1.022796 1.118065\n N 5.598652 1.044197 1.144133\n H 0.525940 -0.563849 -0.754036\n H 0.475568 1.047260 -0.018756\n H 0.591384 -0.388192 1.007263\n H 2.848227 -0.886809 0.066813\n H 2.438763 1.411367 -1.482271\n H 2.653055 0.608116 2.071363\n H 2.621033 2.009491 1.007999"
  },
  {
    "path": "test/qm7/1046.xyz",
    "content": "13\ncharge = 0\n C 1.163558 -1.227757 -0.377254\n C 2.334196 -0.326451 -0.087851\n O 1.835432 0.955352 0.258613\n C 2.831165 1.872798 0.579236\n C 3.668102 2.246578 -0.572183\n N 4.321944 2.530595 -1.473654\n H 1.517114 -2.225646 -0.644369\n H 0.574737 -0.836940 -1.208830\n H 0.514589 -1.312754 0.496231\n H 2.990257 -0.244720 -0.964597\n H 2.936569 -0.719013 0.744630\n H 3.497109 1.497649 1.370388\n H 2.339827 2.774288 0.952130"
  },
  {
    "path": "test/qm7/1047.xyz",
    "content": "13\ncharge = 0\n C 2.297783 -1.029821 -1.712372\n C 2.839121 -0.642717 -0.363936\n O 2.993812 0.502184 -0.015182\n N 3.045138 -1.714336 0.497650\n C 4.111011 -2.675209 0.346930\n C 4.089260 -1.705861 1.478651\n H 2.485330 -0.227012 -2.422704\n H 1.217209 -1.170144 -1.623522\n H 2.722305 -1.967568 -2.072873\n H 4.840456 -2.500482 -0.438928\n H 3.846214 -3.714454 0.511184\n H 4.780651 -0.870078 1.446427\n H 3.810910 -2.046402 2.469764"
  },
  {
    "path": "test/qm7/1048.xyz",
    "content": "13\ncharge = 0\n C 1.182463 0.251094 0.018530\n C 2.686539 0.327920 -0.042138\n O 3.304152 1.365241 0.039705\n N 3.306532 -0.887100 -0.201403\n C 4.680633 -1.034276 -0.281133\n C 5.310278 -2.194438 -0.434984\n H 0.785255 1.255115 0.144213\n H 0.859299 -0.372275 0.856312\n H 0.778794 -0.184336 -0.899278\n H 2.733025 -1.712223 -0.263368\n H 5.204427 -0.089315 -0.204002\n H 4.780515 -3.137949 -0.511666\n H 6.389200 -2.220877 -0.487968"
  },
  {
    "path": "test/qm7/1049.xyz",
    "content": "15\ncharge = 0\n C 0.112776 0.355554 0.294835\n C 1.093441 -0.594315 -0.342059\n O 2.338955 -0.427265 0.317655\n N 3.271967 -1.278655 -0.231814\n C 4.403785 -1.165680 0.326062\n C 5.544686 -2.000838 -0.125440\n H -0.863097 0.258855 -0.185575\n H 0.446568 1.389702 0.189136\n H -0.005172 0.139261 1.358487\n H 1.217559 -0.383003 -1.409902\n H 0.765456 -1.634616 -0.239405\n H 4.543264 -0.452638 1.141826\n H 5.238015 -2.654174 -0.941953\n H 5.925138 -2.613616 0.697497\n H 6.373960 -1.372373 -0.464260"
  },
  {
    "path": "test/qm7/1050.xyz",
    "content": "15\ncharge = 0\n C 1.026278 0.280178 -0.205694\n N 2.465477 0.285901 -0.059515\n C 3.171471 -0.769832 -0.757997\n C 3.230026 0.625967 -1.246153\n C 4.422343 1.502817 -1.005851\n O 4.041828 2.816338 -0.662506\n H 0.586967 -0.373008 0.551785\n H 0.696164 -0.068272 -1.196752\n H 0.639290 1.290000 -0.051885\n H 2.577594 -1.475721 -1.333684\n H 4.020388 -1.200639 -0.236728\n H 2.651126 0.854029 -2.140420\n H 5.028398 1.580969 -1.911997\n H 5.045753 1.054454 -0.220459\n H 3.484806 2.742120 0.118947"
  },
  {
    "path": "test/qm7/1051.xyz",
    "content": "13\ncharge = 0\n C 1.054701 0.174999 -0.114325\n N 2.498415 0.134354 -0.026179\n C 3.182974 -0.685188 -0.979959\n C 3.215054 0.804365 -1.099346\n C 4.435842 1.538216 -0.700972\n O 4.913072 2.444790 -1.327471\n H 0.640067 -0.648145 0.471109\n H 0.683657 0.089849 -1.147053\n H 0.693344 1.113667 0.309393\n H 2.598483 -1.202687 -1.737750\n H 4.055150 -1.220485 -0.618111\n H 2.646411 1.244951 -1.915007\n H 4.893431 1.171325 0.243171"
  },
  {
    "path": "test/qm7/1052.xyz",
    "content": "13\ncharge = 0\n C 1.055892 0.032022 0.236291\n N 2.465554 0.061945 -0.027894\n C 3.428851 1.150622 -0.131688\n C 4.506162 0.082653 -0.412438\n C 3.364615 -0.932278 -0.269629\n O 3.246007 -2.126272 -0.333144\n H 0.698632 1.052757 0.374403\n H 0.835427 -0.539423 1.142146\n H 0.507618 -0.419107 -0.595305\n H 3.562841 1.715588 0.795537\n H 3.231341 1.841899 -0.956314\n H 5.284972 -0.012347 0.343548\n H 4.953777 0.113639 -1.405301"
  },
  {
    "path": "test/qm7/1053.xyz",
    "content": "13\ncharge = 0\n C 0.918835 -0.031589 0.060155\n N 2.356232 -0.038749 0.063660\n C 3.041704 1.044452 0.783960\n C 3.965303 -0.011365 1.374693\n O 4.988593 -0.000102 1.981318\n C 3.030932 -1.088235 0.841727\n H 0.552861 0.837438 -0.490941\n H 0.486388 -0.001813 1.076957\n H 0.543973 -0.925497 -0.443094\n H 2.435724 1.515261 1.575462\n H 3.489916 1.824265 0.162645\n H 2.420450 -1.509366 1.657391\n H 3.471078 -1.905021 0.263657"
  },
  {
    "path": "test/qm7/1054.xyz",
    "content": "15\ncharge = 0\n C 0.962167 0.032658 0.122627\n N 2.395168 0.031088 0.188595\n C 3.072021 1.087358 0.947751\n C 4.142469 0.054385 1.342024\n O 5.275553 0.032562 0.518241\n C 3.067495 -0.991295 0.996592\n H 0.614968 0.903425 -0.439206\n H 0.490250 0.057163 1.121857\n H 0.611125 -0.862016 -0.397725\n H 2.492561 1.427648 1.821377\n H 3.399951 1.955135 0.367943\n H 4.502170 0.077735 2.369073\n H 4.968460 0.011796 -0.394040\n H 2.486649 -1.287654 1.885177\n H 3.391585 -1.886766 0.458215"
  },
  {
    "path": "test/qm7/1055.xyz",
    "content": "15\ncharge = 0\n C 2.766356 1.060130 0.429097\n N 2.133050 -0.188318 0.063522\n C 2.679668 -1.330576 0.719787\n C 2.751396 -2.643715 0.007954\n C 4.014074 -1.925586 0.349914\n O 4.815714 -2.525574 1.317935\n H 2.316917 1.879812 -0.134727\n H 3.855314 1.078404 0.261337\n H 2.592370 1.258887 1.490425\n H 2.134300 -0.317296 -0.938868\n H 2.434152 -1.387259 1.777971\n H 2.450904 -2.684222 -1.033112\n H 2.529271 -3.534250 0.581850\n H 4.549289 -1.454099 -0.474212\n H 5.222325 -1.831718 1.844016"
  },
  {
    "path": "test/qm7/1056.xyz",
    "content": "15\ncharge = 0\n C 2.130854 -1.280967 0.306262\n N 2.217311 0.132543 0.006395\n C 2.801818 0.915987 1.050663\n C 2.813487 2.431410 0.848339\n O 2.296602 2.656142 2.166104\n C 2.030322 1.259886 2.346952\n H 1.659853 -1.805529 -0.526991\n H 1.566437 -1.517810 1.222369\n H 3.138876 -1.688096 0.424515\n H 1.304182 0.499855 -0.233645\n H 3.795697 0.516081 1.268800\n H 2.113875 2.766322 0.070832\n H 3.780824 2.916122 0.692816\n H 0.955696 1.037153 2.287156\n H 2.424954 0.888590 3.297222"
  },
  {
    "path": "test/qm7/1057.xyz",
    "content": "15\ncharge = 0\n C 1.280996 0.091817 -0.356570\n N 2.628682 -0.302441 -0.702614\n C 3.436339 -0.646684 0.445532\n C 4.787397 -1.131708 0.009627\n C 5.943682 -0.239878 -0.032057\n O 5.788893 -1.188069 1.009832\n H 0.738511 0.382806 -1.258078\n H 1.226938 0.925218 0.363504\n H 0.754972 -0.759133 0.084870\n H 3.081569 0.436277 -1.226447\n H 2.929203 -1.452785 0.988655\n H 3.571582 0.180885 1.164061\n H 4.775429 -1.983294 -0.668895\n H 5.824221 0.799324 0.268796\n H 6.757287 -0.438335 -0.725325"
  },
  {
    "path": "test/qm7/1058.xyz",
    "content": "17\ncharge = 0\n C 1.052078 0.017092 0.086421\n N 2.495905 0.130194 0.047703\n C 3.132937 -0.227643 1.308836\n C 4.648509 -0.180159 1.206113\n C 5.215399 -1.184795 0.215205\n O 4.829786 -0.927678 -1.112169\n H 0.627372 0.366775 -0.856037\n H 0.590174 0.585423 0.908885\n H 0.771941 -1.032103 0.209200\n H 2.756355 1.080160 -0.193064\n H 2.819611 -1.249695 1.554252\n H 2.785642 0.411390 2.138358\n H 5.071390 -0.377134 2.196989\n H 4.971056 0.828510 0.920051\n H 4.912876 -2.199368 0.524513\n H 6.308641 -1.156420 0.243107\n H 3.880127 -0.719049 -1.074374"
  },
  {
    "path": "test/qm7/1059.xyz",
    "content": "13\ncharge = 0\n C 0.935114 -0.006308 0.355691\n N 2.362918 0.036268 0.154895\n C 2.938686 -0.631901 -0.912201\n C 2.292199 -1.349927 -1.826716\n C 3.148407 0.741552 1.025562\n O 2.748178 1.355472 1.982550\n H 0.416971 0.413950 -0.510099\n H 0.705354 0.580379 1.242041\n H 0.602109 -1.037501 0.498626\n H 4.018003 -0.523671 -0.954562\n H 1.218624 -1.482557 -1.820519\n H 2.851805 -1.828374 -2.617862\n H 4.217243 0.687440 0.751684"
  },
  {
    "path": "test/qm7/1060.xyz",
    "content": "17\ncharge = 0\n C 0.898845 0.069213 0.834581\n N 2.099497 -0.031830 0.033433\n C 2.884471 -1.183237 0.417477\n C 1.822403 -0.005067 -1.393040\n C 1.493795 1.405150 -1.849682\n O 2.492327 2.302411 -1.435374\n H 1.165569 0.124414 1.892047\n H 0.226452 -0.795611 0.694611\n H 0.343830 0.974085 0.583246\n H 3.134271 -1.122169 1.479232\n H 3.816593 -1.205456 -0.150372\n H 2.355088 -2.137440 0.248514\n H 1.011312 -0.700254 -1.674922\n H 2.729433 -0.328929 -1.911243\n H 0.507441 1.714957 -1.473451\n H 1.442441 1.432146 -2.941558\n H 2.779431 1.968927 -0.573297"
  },
  {
    "path": "test/qm7/1061.xyz",
    "content": "15\ncharge = 0\n C 0.982830 -0.024238 0.041899\n N 2.428405 -0.088274 0.043529\n C 3.209125 1.132954 0.012151\n C 3.135239 -1.248541 0.073320\n C 2.383117 -2.557206 0.107046\n O 4.354336 -1.239984 0.073186\n H 0.679659 1.020884 0.015089\n H 0.547074 -0.469090 0.941277\n H 0.547058 -0.514622 -0.833476\n H 2.536333 1.988552 -0.009744\n H 3.855575 1.160561 -0.868184\n H 3.855700 1.205645 0.889819\n H 1.298410 -2.477340 0.104932\n H 2.699367 -3.100977 0.998770\n H 2.699462 -3.146224 -0.755423"
  },
  {
    "path": "test/qm7/1062.xyz",
    "content": "15\ncharge = 0\n C 1.125386 -0.043503 0.091677\n N 2.536538 -0.260426 -0.127792\n C 2.846233 -1.668327 -0.242404\n C 3.039221 0.484017 -1.253996\n C 4.543746 0.591083 -1.227960\n O 5.229233 0.724183 -2.202505\n H 0.808781 -0.572374 0.993416\n H 0.498387 -0.396920 -0.746112\n H 0.929774 1.020929 0.238101\n H 2.533379 -2.190648 0.663839\n H 3.923529 -1.812332 -0.356900\n H 2.348212 -2.144865 -1.105665\n H 2.668879 1.515742 -1.189991\n H 2.725701 0.091017 -2.236876\n H 4.980901 0.567935 -0.205544"
  },
  {
    "path": "test/qm7/1063.xyz",
    "content": "13\ncharge = 0\n C 1.398777 0.347279 0.555492\n N 2.730408 -0.073016 0.200156\n C 3.322693 0.247446 -0.961305\n C 4.562565 -0.102054 -1.374566\n C 5.028304 0.339259 -2.662386\n O 6.112210 0.096442 -3.147826\n H 1.153926 -0.041849 1.542882\n H 0.653193 -0.033906 -0.149059\n H 1.316303 1.437785 0.595359\n H 3.243846 -0.635513 0.855470\n H 2.709431 0.857983 -1.622590\n H 5.226450 -0.708498 -0.766466\n H 4.288583 0.956942 -3.225250"
  },
  {
    "path": "test/qm7/1064.xyz",
    "content": "17\ncharge = 0\n C 1.443331 -0.781845 0.448099\n N 2.835756 -0.658247 0.818542\n C 3.202741 0.637012 1.358998\n C 2.651364 0.834457 2.760506\n C 4.712954 0.737431 1.377692\n O 5.188231 0.607985 0.049291\n H 1.291975 -1.723914 -0.082293\n H 1.081251 0.036763 -0.197311\n H 0.807700 -0.807929 1.336545\n H 3.417677 -0.822398 0.006005\n H 2.828500 1.457403 0.716580\n H 3.004806 0.039994 3.422740\n H 1.560474 0.815737 2.765187\n H 2.963482 1.799301 3.167927\n H 5.110760 -0.063153 2.015728\n H 5.006720 1.704848 1.805404\n H 6.138358 0.480174 0.071361"
  },
  {
    "path": "test/qm7/1065.xyz",
    "content": "15\ncharge = 0\n C 2.934763 0.592763 1.061219\n N 2.686187 0.252725 -0.327542\n C 3.155262 -1.055238 -0.704672\n C 2.572940 -1.485500 -2.050022\n C 4.664516 -1.183827 -0.796686\n O 5.420297 -0.251619 -0.813639\n H 2.576666 1.606066 1.251192\n H 3.990950 0.542184 1.360012\n H 2.363033 -0.081029 1.705897\n H 3.127726 0.941376 -0.926521\n H 2.822920 -1.774866 0.056585\n H 2.854609 -0.772828 -2.829573\n H 1.485280 -1.510444 -1.984945\n H 2.931498 -2.473583 -2.348895\n H 5.047564 -2.225670 -0.891121"
  },
  {
    "path": "test/qm7/1066.xyz",
    "content": "17\ncharge = 0\n C 1.470565 -0.235309 0.507525\n N 2.807162 -0.441888 -0.007454\n C 3.160775 0.474178 -1.072568\n C 4.654345 0.409371 -1.377477\n C 5.501234 1.011819 -0.273857\n O 5.046019 -0.928844 -1.650047\n H 1.236272 -1.004985 1.245824\n H 0.685139 -0.251120 -0.266133\n H 1.416632 0.733035 1.012440\n H 2.881809 -1.385991 -0.365767\n H 2.908991 1.491215 -0.752682\n H 2.593671 0.281055 -1.998411\n H 4.833172 0.953515 -2.310403\n H 5.285517 0.519534 0.678518\n H 5.289733 2.077305 -0.155480\n H 6.562119 0.896520 -0.504369\n H 5.169344 -1.365201 -0.801760"
  },
  {
    "path": "test/qm7/1067.xyz",
    "content": "15\ncharge = 0\n C 1.273206 -0.272320 0.324486\n N 2.715846 -0.169617 0.395923\n C 3.187963 1.194636 0.393528\n C 4.669087 1.338544 0.695654\n C 5.295319 0.317950 1.602037\n O 5.290855 2.267186 0.241749\n H 0.981759 -1.322940 0.272545\n H 0.827121 0.253026 -0.535165\n H 0.833940 0.148292 1.233246\n H 3.128489 -0.674753 -0.378559\n H 2.673112 1.731252 1.203009\n H 2.980894 1.757306 -0.529475\n H 4.669079 0.146010 2.480179\n H 6.292098 0.648668 1.888364\n H 5.360363 -0.645150 1.088481"
  },
  {
    "path": "test/qm7/1068.xyz",
    "content": "15\ncharge = 0\n C 1.381998 -0.029228 -0.395939\n N 2.811840 0.083125 -0.205697\n C 3.169353 0.543232 1.119187\n C 4.671870 0.634196 1.266771\n C 5.142977 0.981485 2.644231\n O 4.427746 1.152377 3.593548\n H 1.168137 -0.326426 -1.424342\n H 0.826293 0.898367 -0.180251\n H 0.987691 -0.808508 0.261986\n H 3.198286 0.710856 -0.900528\n H 2.781084 -0.173434 1.849519\n H 2.713930 1.513475 1.380095\n H 5.102976 1.376981 0.580366\n H 5.143809 -0.316295 0.984267\n H 6.246811 1.071884 2.749188"
  },
  {
    "path": "test/qm7/1069.xyz",
    "content": "17\ncharge = 0\n C 0.924305 -0.111244 -0.536379\n N 2.279936 0.208659 -0.153756\n C 2.883561 -0.795460 0.691135\n C 4.252403 -0.360821 1.147248\n O 4.114623 0.790575 1.944813\n C 5.346603 1.306482 2.363409\n H 0.500137 0.709323 -1.118404\n H 0.253262 -0.312387 0.316106\n H 0.920978 -1.001519 -1.172553\n H 2.306600 1.094651 0.335623\n H 2.987334 -1.725283 0.119981\n H 2.271108 -1.032140 1.580280\n H 4.882747 -0.139994 0.272988\n H 4.732867 -1.166883 1.722464\n H 5.147171 2.191511 2.968342\n H 5.975440 1.593019 1.508981\n H 5.902015 0.578801 2.971933"
  },
  {
    "path": "test/qm7/1070.xyz",
    "content": "13\ncharge = 0\n C 1.074495 0.143076 -0.128198\n N 2.503034 -0.038042 -0.096390\n C 3.051480 -1.238974 0.208580\n O 2.369306 -2.213076 0.467956\n C 4.539950 -1.260508 0.198495\n C 5.202107 -2.373066 0.479409\n H 0.851633 1.175844 -0.393544\n H 0.631530 -0.079685 0.845344\n H 0.613487 -0.522250 -0.861975\n H 3.105132 0.737661 -0.303540\n H 5.068373 -0.342175 -0.044694\n H 4.652030 -3.276760 0.719035\n H 6.284643 -2.410255 0.477622"
  },
  {
    "path": "test/qm7/1071.xyz",
    "content": "11\ncharge = 0\n C 0.943187 0.113347 0.122801\n N 2.375382 0.003748 -0.021770\n C 3.032455 -0.709384 -0.964923\n O 4.243099 -0.767560 -1.041271\n C 2.175436 -1.419917 -1.905525\n C 1.515400 -2.024334 -2.705489\n H 0.733105 0.758015 0.975285\n H 0.479350 -0.858473 0.307362\n H 0.479662 0.555807 -0.762076\n H 2.978243 0.489871 0.621673\n H 0.943181 -2.566029 -3.422266"
  },
  {
    "path": "test/qm7/1072.xyz",
    "content": "13\ncharge = 0\n C 2.210896 0.083631 -0.506855\n N 3.419471 0.100763 -0.136962\n O 3.576309 -0.446526 1.118380\n C 4.924097 -0.417739 1.488146\n C 5.471003 0.827537 2.094971\n C 5.166343 -0.372388 2.951491\n H 1.999242 0.492148 -1.487499\n H 1.409578 -0.317313 0.112534\n H 5.565020 -1.024206 0.856511\n H 4.794077 1.669244 2.164949\n H 6.504209 1.082742 1.896365\n H 4.289635 -0.317188 3.584274\n H 5.984218 -0.957095 3.352384"
  },
  {
    "path": "test/qm7/1073.xyz",
    "content": "11\ncharge = 0\n C 1.175707 -0.329822 -0.394406\n N 2.424921 -0.264320 -0.213333\n O 2.878847 1.032797 -0.234812\n C 4.284958 1.021287 -0.024939\n C 4.772704 2.386980 -0.047137\n C 5.204397 3.505326 -0.060481\n H 0.738850 -1.320901 -0.391612\n H 0.554975 0.551742 -0.547015\n H 4.771504 0.431663 -0.809697\n H 4.511495 0.553005 0.939242\n H 5.583153 4.500034 -0.073101"
  },
  {
    "path": "test/qm7/1074.xyz",
    "content": "15\ncharge = 0\n C 2.911241 0.064805 0.924774\n O 2.083504 0.099027 -0.210646\n C 2.747948 0.562562 -1.334028\n C 1.908542 1.206226 -2.382501\n C 2.861425 2.043376 -1.584202\n N 3.979377 2.658555 -2.234315\n H 2.310801 -0.308814 1.754436\n H 3.290751 1.063233 1.176618\n H 3.767830 -0.606556 0.776225\n H 3.585022 -0.057137 -1.661741\n H 0.851888 1.305378 -2.169371\n H 2.147753 1.004859 -3.420719\n H 2.393317 2.667205 -0.827503\n H 4.173595 2.224839 -3.126399\n H 4.818124 2.599610 -1.670348"
  },
  {
    "path": "test/qm7/1075.xyz",
    "content": "15\ncharge = 0\n C 2.672761 -1.268271 0.057887\n O 2.396969 0.104280 0.153827\n C 2.904715 0.830699 -0.917960\n C 2.669652 2.338023 -0.838067\n N 4.032638 2.535897 -1.361363\n C 4.409370 1.173597 -0.949093\n H 2.215659 -1.755512 0.919142\n H 3.752441 -1.468527 0.070616\n H 2.250974 -1.698338 -0.861020\n H 2.567904 0.404739 -1.872626\n H 2.535408 2.633974 0.210070\n H 1.871424 2.770360 -1.445846\n H 4.560538 3.283469 -0.931259\n H 4.828423 1.103709 0.063936\n H 5.057514 0.644192 -1.652243"
  },
  {
    "path": "test/qm7/1076.xyz",
    "content": "15\ncharge = 0\n C 1.886886 0.767762 0.067693\n O 3.087769 0.279667 -0.463209\n C 3.286859 -1.081696 -0.192198\n C 4.612428 -1.523644 -0.743583\n C 5.160091 -0.936180 -1.977090\n N 5.763913 -0.637711 -0.675723\n H 1.823269 1.827209 -0.180909\n H 1.855040 0.655028 1.160068\n H 1.018233 0.248588 -0.359682\n H 2.479760 -1.686517 -0.635534\n H 3.264588 -1.254754 0.896214\n H 4.838562 -2.563476 -0.520182\n H 4.579324 -0.156430 -2.457194\n H 5.770013 -1.541304 -2.638994\n H 5.444166 0.279549 -0.377877"
  },
  {
    "path": "test/qm7/1077.xyz",
    "content": "17\ncharge = 0\n C 0.871620 0.418601 1.855540\n O 2.261785 0.501993 1.985763\n C 2.886116 0.952545 0.808684\n C 4.379534 1.025314 1.021811\n C 4.797567 2.055861 2.053947\n N 6.250340 2.099340 2.161606\n H 0.470381 0.058767 2.803512\n H 0.581384 -0.281295 1.058683\n H 0.426257 1.398330 1.630541\n H 2.490207 1.943744 0.530935\n H 2.654592 0.268182 -0.022363\n H 4.863373 1.260936 0.068949\n H 4.737440 0.033963 1.323833\n H 4.286218 1.840618 3.002137\n H 4.456245 3.044286 1.726340\n H 6.598220 1.212365 2.507657\n H 6.534620 2.801369 2.833425"
  },
  {
    "path": "test/qm7/1078.xyz",
    "content": "15\ncharge = 0\n C 4.019247 1.196615 0.383883\n O 2.944588 0.622344 -0.320788\n C 3.258531 -0.295226 -1.254538\n C 4.464228 -0.742519 -1.600438\n C 4.648836 -1.771913 -2.664225\n N 5.495091 -1.254652 -3.733797\n H 3.585939 1.904545 1.088451\n H 4.699360 1.723603 -0.294263\n H 4.584486 0.433691 0.930598\n H 2.357757 -0.669940 -1.731936\n H 5.366841 -0.358651 -1.137930\n H 3.659728 -2.120508 -3.001562\n H 5.159625 -2.646590 -2.244408\n H 5.038318 -0.473372 -4.188651\n H 5.657725 -1.964028 -4.437896"
  },
  {
    "path": "test/qm7/1079.xyz",
    "content": "11\ncharge = 0\n C 1.070081 -0.462062 -0.212192\n O 2.453787 -0.231851 -0.001767\n C 3.123895 0.260152 -1.039177\n C 4.435030 0.522502 -0.971995\n C 5.126551 1.045303 -2.087730\n N 5.706745 1.472331 -2.989022\n H 0.677208 -0.858730 0.721358\n H 0.913997 -1.192467 -1.011002\n H 0.553032 0.470125 -0.456425\n H 2.557709 0.441642 -1.951022\n H 4.991765 0.339055 -0.060626"
  },
  {
    "path": "test/qm7/1080.xyz",
    "content": "15\ncharge = 0\n C 1.578147 -0.687420 -0.708836\n O 2.918829 -0.266636 -0.774672\n C 3.211553 0.746416 -1.622723\n C 2.333061 1.411827 -2.370859\n C 4.678957 1.035537 -1.584684\n N 5.448088 -0.145609 -1.953438\n H 1.547082 -1.517824 -0.005193\n H 1.223138 -1.022706 -1.689022\n H 0.928934 0.118694 -0.350364\n H 1.271774 1.207324 -2.364036\n H 2.686697 2.196165 -3.024622\n H 4.914876 1.417375 -0.577301\n H 4.890430 1.836252 -2.295223\n H 5.214187 -0.905966 -1.326650\n H 6.437738 0.036261 -1.843488"
  },
  {
    "path": "test/qm7/1081.xyz",
    "content": "11\ncharge = 0\n C 2.953129 -0.629980 -1.164833\n O 2.243996 -0.344958 0.029913\n C 2.951671 -0.079173 1.146868\n C 2.355003 0.196752 2.306096\n C 4.385779 -0.099614 1.061342\n N 5.534837 -0.117415 0.986341\n H 2.193259 -0.809980 -1.922346\n H 3.576470 -1.521228 -1.054440\n H 3.577500 0.214617 -1.467947\n H 1.275301 0.212988 2.374278\n H 2.948666 0.405513 3.183197"
  },
  {
    "path": "test/qm7/1082.xyz",
    "content": "17\ncharge = 0\n C 2.384701 1.628893 1.840628\n O 3.470205 2.061639 1.068381\n C 3.228048 2.072054 -0.329332\n C 2.416524 3.282485 -0.752104\n C 4.587269 2.039055 -0.996209\n N 5.284611 0.813163 -0.653881\n H 2.717293 1.595393 2.878846\n H 2.055586 0.624431 1.541203\n H 1.525882 2.309046 1.775641\n H 2.695082 1.147572 -0.599779\n H 2.950302 4.203659 -0.506287\n H 1.445446 3.307912 -0.254330\n H 2.233694 3.263141 -1.829151\n H 5.123831 2.958461 -0.709963\n H 4.439844 2.073216 -2.079922\n H 5.394784 0.771026 0.352269\n H 6.211208 0.802144 -1.059820"
  },
  {
    "path": "test/qm7/1083.xyz",
    "content": "13\ncharge = 0\n C 2.373081 -0.932638 -0.791082\n O 2.240017 0.105667 0.152975\n C 2.804410 1.318935 -0.254971\n C 2.436387 2.385023 0.757555\n C 4.271720 1.208457 -0.390593\n N 5.412488 1.116381 -0.498405\n H 1.862724 -1.801366 -0.378023\n H 3.425186 -1.184586 -0.967886\n H 1.905932 -0.661188 -1.746649\n H 2.421485 1.600404 -1.248956\n H 2.815262 2.111595 1.742585\n H 1.350418 2.468521 0.805449\n H 2.858738 3.348505 0.470312"
  },
  {
    "path": "test/qm7/1084.xyz",
    "content": "17\ncharge = 0\n C 1.478826 1.108268 2.343554\n O 2.858920 0.893179 2.264068\n C 3.194146 -0.157347 1.390204\n C 4.693580 -0.376764 1.431625\n C 5.457820 0.845748 0.933536\n N 5.054841 -0.808877 2.774713\n H 1.310419 1.930821 3.039496\n H 0.952199 0.216774 2.711688\n H 1.055931 1.379292 1.365717\n H 2.874675 0.086072 0.365138\n H 2.684734 -1.081059 1.700084\n H 4.894480 -1.214718 0.752423\n H 5.246080 1.712261 1.563532\n H 5.184915 1.097848 -0.095667\n H 6.534625 0.658594 0.956801\n H 4.762016 -0.099648 3.437549\n H 6.060084 -0.897834 2.858519"
  },
  {
    "path": "test/qm7/1085.xyz",
    "content": "13\ncharge = 0\n C 1.691735 -0.455606 -0.062335\n O 3.003822 0.013438 -0.233650\n C 3.087403 1.406714 -0.160877\n C 4.549003 1.778869 -0.360761\n C 4.754066 3.215386 -0.303986\n N 4.896786 4.354865 -0.255767\n H 1.722461 -1.542298 -0.134748\n H 1.021162 -0.063900 -0.838812\n H 1.289976 -0.173474 0.920015\n H 2.734541 1.773049 0.814163\n H 2.467827 1.880414 -0.936210\n H 4.893723 1.405765 -1.328803\n H 5.158585 1.299268 0.409660"
  },
  {
    "path": "test/qm7/1086.xyz",
    "content": "15\ncharge = 0\n C 1.626180 0.258936 -0.931781\n O 3.007501 0.170845 -0.663600\n N 3.323834 1.048259 0.357953\n C 4.564138 1.013623 0.646459\n C 5.548875 0.126593 -0.044003\n C 5.023935 1.920149 1.737022\n H 1.431824 -0.447725 -1.739004\n H 1.350878 1.268520 -1.250462\n H 1.036369 -0.014107 -0.051904\n H 5.256321 -0.921411 0.059633\n H 6.551682 0.259449 0.361662\n H 5.565354 0.337103 -1.116413\n H 4.189068 2.496187 2.134129\n H 5.790148 2.608333 1.365903\n H 5.479784 1.343453 2.548215"
  },
  {
    "path": "test/qm7/1087.xyz",
    "content": "13\ncharge = 0\n C 4.707376 1.012041 -0.579454\n O 5.244482 -0.135986 0.045141\n N 4.551506 -0.399131 1.195063\n C 5.002514 -1.430225 1.794724\n C 4.391127 -1.859683 3.030460\n C 4.803683 -2.924909 3.715821\n H 5.300568 1.163431 -1.480829\n H 4.791625 1.886224 0.071625\n H 3.658793 0.856535 -0.846831\n H 5.844704 -1.989797 1.383134\n H 3.558814 -1.257712 3.382322\n H 5.634602 -3.532052 3.371476\n H 4.325207 -3.222937 4.640236"
  },
  {
    "path": "test/qm7/1088.xyz",
    "content": "11\ncharge = 0\n C 1.325343 0.663785 0.307916\n O 2.704000 0.395364 0.134185\n N 3.071971 -0.647394 0.929289\n C 4.312875 -0.916554 0.795446\n C 4.897403 -1.970755 1.536477\n C 5.457375 -2.851334 2.133252\n H 1.104385 1.503171 -0.350286\n H 1.110450 0.935861 1.344082\n H 0.722408 -0.201875 0.023276\n H 4.939420 -0.342061 0.111930\n H 5.936780 -3.635317 2.670432"
  },
  {
    "path": "test/qm7/1089.xyz",
    "content": "15\ncharge = 0\n N 0.974126 0.195484 -0.033361\n C 2.402489 0.101529 0.047802\n C 3.216641 -0.850875 -0.787839\n C 3.239426 0.631808 -1.061425\n C 4.480240 1.424158 -0.773094\n O 4.227900 2.752890 -0.365307\n H 0.536063 -0.605258 0.406489\n H 0.667776 0.210510 -0.998106\n H 2.778175 0.301643 1.046634\n H 2.684644 -1.484017 -1.488289\n H 4.105479 -1.299830 -0.357773\n H 2.693769 0.950986 -1.948436\n H 5.143830 1.404549 -1.650137\n H 5.026672 0.960650 0.052801\n H 3.656780 3.167272 -1.016869"
  },
  {
    "path": "test/qm7/1090.xyz",
    "content": "15\ncharge = 0\n N 1.158375 0.246046 -0.276407\n C 2.566739 0.314455 -0.001972\n C 3.057053 1.268733 1.099821\n C 4.214222 0.285576 1.366236\n C 3.350606 -0.802625 0.703833\n O 3.930297 -1.751906 -0.149219\n H 0.644383 -0.054645 0.543175\n H 0.964140 -0.414959 -1.018242\n H 3.094576 0.542813 -0.933866\n H 2.351341 1.294246 1.934722\n H 3.297955 2.292008 0.814049\n H 5.079173 0.509705 0.738296\n H 4.541351 0.133821 2.395414\n H 2.704250 -1.282624 1.454475\n H 4.375528 -2.419534 0.378475"
  },
  {
    "path": "test/qm7/1091.xyz",
    "content": "11\ncharge = 0\n N 0.921256 -0.051474 0.001786\n C 2.272223 0.102304 0.007053\n C 3.096485 1.186989 0.008163\n C 4.423746 0.651666 0.014668\n C 4.308413 -0.690795 0.016988\n O 2.980566 -1.040065 0.012311\n H 0.320500 0.746782 -0.001603\n H 0.522864 -0.969305 0.002744\n H 2.801589 2.223304 0.004796\n H 5.346936 1.209550 0.017262\n H 5.006923 -1.508776 0.021522"
  },
  {
    "path": "test/qm7/1092.xyz",
    "content": "11\ncharge = 0\n N 0.911907 -0.008219 -0.091165\n C 2.282825 -0.011961 -0.086397\n C 3.140986 1.045874 -0.083809\n O 4.434046 0.604450 -0.079395\n C 4.390039 -0.734332 -0.079199\n C 3.111274 -1.179674 -0.083283\n H 0.395652 0.847746 -0.091577\n H 0.402376 -0.867438 -0.090843\n H 2.999945 2.112863 -0.084600\n H 5.338974 -1.245294 -0.075922\n H 2.787365 -2.209017 -0.084091"
  },
  {
    "path": "test/qm7/1093.xyz",
    "content": "15\ncharge = 0\n N 0.956322 -0.097860 0.009444\n C 2.393639 0.003256 0.126969\n C 2.990005 1.109770 1.001765\n C 4.374856 0.563797 1.287535\n O 4.236979 -0.851754 1.337934\n C 2.995125 -1.236588 0.780568\n H 0.574119 0.699728 -0.482068\n H 0.525864 -0.121341 0.927146\n H 2.800533 0.099960 -0.885977\n H 2.406841 1.192657 1.925539\n H 3.004331 2.087244 0.515571\n H 4.793147 0.907469 2.237088\n H 5.079357 0.834875 0.489383\n H 2.324081 -1.599822 1.573218\n H 3.149492 -2.053000 0.070474"
  },
  {
    "path": "test/qm7/1094.xyz",
    "content": "15\ncharge = 0\n N 0.950450 0.033663 0.032624\n C 2.384916 0.128935 -0.006094\n C 3.184238 1.167204 0.826602\n C 4.235056 0.083381 1.090591\n O 5.268209 0.208727 0.135484\n C 3.177908 -0.974098 0.714858\n H 0.516277 0.789713 -0.481790\n H 0.609540 0.080180 0.985864\n H 2.696232 0.184178 -1.051228\n H 2.647939 1.428947 1.742685\n H 3.540958 2.075119 0.337712\n H 4.649317 0.028269 2.103536\n H 5.793303 -0.595680 0.153710\n H 2.638367 -1.320329 1.601460\n H 3.506091 -1.841117 0.137396"
  },
  {
    "path": "test/qm7/1095.xyz",
    "content": "15\ncharge = 0\n N 0.925846 -0.025197 -0.109769\n C 2.359796 0.009900 -0.025110\n C 2.798219 0.123808 1.420217\n O 4.193935 0.119944 1.610603\n C 3.217882 -0.736815 -1.011590\n C 3.109489 0.765128 -1.063617\n H 0.568879 -0.959815 0.047813\n H 0.597498 0.285105 -1.013489\n H 2.316007 -0.676391 2.000573\n H 2.429425 1.072952 1.815764\n H 4.516359 -0.774415 1.479019\n H 2.704479 -1.310681 -1.773945\n H 4.168354 -1.153676 -0.698155\n H 2.547030 1.210854 -1.876452\n H 3.972483 1.333119 -0.738963"
  },
  {
    "path": "test/qm7/1096.xyz",
    "content": "13\ncharge = 0\n N 1.141448 -0.233499 -0.298637\n C 2.586386 -0.153315 -0.095823\n C 3.108712 -1.314428 0.764962\n O 3.442925 -0.775013 2.054983\n C 3.461665 0.569607 1.909235\n C 3.061964 1.020210 0.724214\n H 0.844140 0.463614 -0.971030\n H 0.664284 -0.016289 0.570201\n H 3.043910 -0.189400 -1.088011\n H 4.019724 -1.748343 0.344830\n H 2.358582 -2.094698 0.895585\n H 3.787530 1.115042 2.785165\n H 2.992830 2.056623 0.429806"
  },
  {
    "path": "test/qm7/1097.xyz",
    "content": "15\ncharge = 0\n N 3.552815 -0.162662 0.886307\n C 2.415602 -0.100426 -0.020155\n C 2.844803 0.367704 -1.378882\n C 1.851998 0.997349 -2.317869\n C 2.909579 1.832583 -1.689826\n O 3.897810 2.320855 -2.540403\n H 3.275661 -0.534787 1.785945\n H 3.919330 0.767257 1.051158\n H 1.597359 0.549456 0.332884\n H 1.995185 -1.108437 -0.101163\n H 3.619675 -0.232265 -1.845727\n H 0.829379 1.124140 -1.982456\n H 1.970250 0.792757 -3.374080\n H 2.595824 2.522940 -0.906856\n H 4.741128 2.271135 -2.082477"
  },
  {
    "path": "test/qm7/1098.xyz",
    "content": "15\ncharge = 0\n N 1.063216 -0.369098 0.031399\n C 2.468063 -0.019058 -0.062780\n C 2.927122 -0.144778 -1.490460\n C 4.429940 -0.043072 -1.767321\n C 4.277335 -1.455246 -2.335819\n O 2.898465 -1.515207 -1.946987\n H 0.743168 -0.327302 0.990145\n H 0.934853 -1.323077 -0.286119\n H 3.132148 -0.634579 0.566286\n H 2.598951 1.024681 0.246333\n H 2.297298 0.481449 -2.133538\n H 5.042370 0.020802 -0.866887\n H 4.737056 0.729302 -2.470531\n H 4.871443 -2.240895 -1.859614\n H 4.392059 -1.531343 -3.422505"
  },
  {
    "path": "test/qm7/1099.xyz",
    "content": "11\ncharge = 0\n N 1.106266 -0.221501 0.483235\n C 2.228525 -0.071896 0.284189\n C 3.650891 0.151260 0.033990\n C 4.336398 1.207406 0.919775\n C 5.190776 0.031856 1.400643\n O 4.479561 -0.890090 0.551161\n H 3.792310 0.285626 -1.043971\n H 3.692203 1.658450 1.670787\n H 4.860938 1.983802 0.367195\n H 5.085067 -0.232967 2.455436\n H 6.250964 0.076553 1.139029"
  },
  {
    "path": "test/qm7/1100.xyz",
    "content": "15\ncharge = 0\n N 3.062979 -1.231256 -0.216118\n C 2.456881 0.031284 0.175165\n C 2.988596 1.163100 -0.671849\n C 2.555607 2.573882 -0.258705\n O 3.898387 2.945594 0.079852\n C 4.399143 1.668505 -0.333528\n H 2.672153 -1.997421 0.317212\n H 4.057792 -1.220899 -0.023511\n H 2.604162 0.289179 1.237579\n H 1.375772 -0.049820 0.018345\n H 2.841725 0.929840 -1.727350\n H 1.887259 2.625473 0.608902\n H 2.150156 3.200402 -1.059874\n H 4.904992 1.146489 0.488938\n H 5.090305 1.757039 -1.178059"
  },
  {
    "path": "test/qm7/1101.xyz",
    "content": "11\ncharge = 0\n N 0.821153 -0.031297 0.038417\n C 1.970597 -0.031662 -0.001417\n C 3.414827 -0.032068 -0.031365\n C 4.160153 0.996661 0.842506\n O 4.971458 -0.030046 1.417647\n C 4.159637 -1.058257 0.845928\n H 3.759257 -0.033875 -1.066101\n H 3.522809 1.485514 1.585867\n H 4.749884 1.743372 0.306900\n H 3.522043 -1.544304 1.590912\n H 4.748992 -1.807047 0.312817"
  },
  {
    "path": "test/qm7/1102.xyz",
    "content": "15\ncharge = 0\n N 1.311500 -0.526926 1.020170\n C 2.335551 -0.035417 0.116826\n C 3.037043 -1.143882 -0.634382\n O 4.058824 -0.664380 -1.461449\n C 3.214840 -2.506712 -0.039393\n C 2.272912 -2.282720 -1.196686\n H 0.650228 0.203322 1.244116\n H 1.714720 -0.842279 1.892433\n H 3.108202 0.573944 0.616078\n H 1.863588 0.614800 -0.625902\n H 4.790795 -0.387609 -0.902107\n H 2.775955 -2.726093 0.926246\n H 4.151317 -3.009072 -0.248492\n H 1.212411 -2.320588 -0.983215\n H 2.583324 -2.637376 -2.170945"
  },
  {
    "path": "test/qm7/1103.xyz",
    "content": "15\ncharge = 0\n N 0.794741 0.077952 -0.142056\n C 2.181040 0.356589 0.196495\n C 3.090969 0.007050 -0.968762\n C 4.521232 0.368601 -0.705170\n C 5.477559 -0.584593 -0.149768\n O 5.503386 -0.244291 -1.525618\n H 0.180424 0.336842 0.619395\n H 0.663155 -0.913834 -0.301878\n H 2.535010 -0.169616 1.097665\n H 2.264221 1.427884 0.409133\n H 2.736327 0.528882 -1.863112\n H 3.036200 -1.066280 -1.182603\n H 4.710204 1.426744 -0.519475\n H 5.146499 -1.597546 0.070517\n H 6.324143 -0.231283 0.434039"
  },
  {
    "path": "test/qm7/1104.xyz",
    "content": "11\ncharge = 0\n N 4.741549 1.726403 -1.469963\n C 4.216149 0.954855 -0.799831\n C 3.567162 -0.022731 0.061934\n C 4.288571 -1.347913 0.078951\n C 3.558607 -2.584800 0.327053\n O 3.994508 -2.235302 -0.977319\n H 2.539633 -0.170015 -0.281016\n H 3.524537 0.388931 1.075571\n H 5.341748 -1.298530 0.348697\n H 2.482745 -2.547374 0.482623\n H 4.070971 -3.428713 0.780700"
  },
  {
    "path": "test/qm7/1106.xyz",
    "content": "15\ncharge = 0\n N 1.610668 0.644607 0.928358\n C 2.671115 0.155090 0.058035\n C 3.109190 -1.203437 0.493534\n C 4.360461 -1.542917 0.782422\n C 4.783970 -2.910630 1.201399\n O 5.740529 -3.470439 0.318373\n H 1.245337 1.525254 0.589208\n H 1.969079 0.804652 1.861836\n H 3.549406 0.814931 -0.007257\n H 2.253362 0.083072 -0.953461\n H 2.313757 -1.941114 0.592670\n H 5.156513 -0.804714 0.692333\n H 3.903900 -3.560112 1.301672\n H 5.280083 -2.875976 2.175767\n H 5.366529 -3.446278 -0.566689"
  },
  {
    "path": "test/qm7/1107.xyz",
    "content": "15\ncharge = 0\n N 2.894942 1.335100 0.176908\n C 2.286438 0.016687 -0.001101\n C 2.837556 -0.677119 -1.212878\n C 2.055377 -1.345340 -2.052455\n C 4.329429 -0.563372 -1.419460\n O 5.056621 -0.480822 -0.219504\n H 2.588886 1.756434 1.044464\n H 2.622751 1.959140 -0.573047\n H 1.190442 0.033157 -0.056043\n H 2.555651 -0.578192 0.878705\n H 0.977755 -1.369470 -1.929597\n H 2.466434 -1.895896 -2.892269\n H 4.529314 0.314857 -2.052719\n H 4.694400 -1.436098 -1.965383\n H 4.747414 0.336754 0.200079"
  },
  {
    "path": "test/qm7/1108.xyz",
    "content": "13\ncharge = 0\n N 0.979594 -0.152596 0.108597\n C 2.429967 -0.031952 0.025114\n C 2.944795 -0.615580 -1.204567\n C 3.358465 -1.126830 -2.211995\n C 3.891500 -1.738162 -3.422346\n O 4.398326 -3.042704 -3.226571\n H 0.656707 0.190663 1.004861\n H 0.709337 -1.125997 0.040571\n H 2.970234 -0.495119 0.866458\n H 2.687138 1.032744 0.043761\n H 4.657814 -1.075846 -3.848997\n H 3.097979 -1.830084 -4.168373\n H 4.992243 -3.017636 -2.471613"
  },
  {
    "path": "test/qm7/1109.xyz",
    "content": "15\ncharge = 0\n N 1.293828 0.043984 0.399678\n C 2.629047 -0.074074 -0.171842\n C 2.939079 -1.465093 -0.711182\n O 2.733234 -2.461502 0.272226\n C 2.826258 1.029094 -1.165828\n C 3.240525 0.906893 -2.419632\n H 1.124941 -0.755133 1.001275\n H 0.604145 0.000113 -0.343196\n H 3.334717 0.113845 0.654491\n H 3.963360 -1.508410 -1.103561\n H 2.255144 -1.706760 -1.529699\n H 3.435025 -2.392278 0.924687\n H 2.572112 2.014162 -0.781021\n H 3.496635 -0.049325 -2.862370\n H 3.342938 1.776484 -3.058434"
  },
  {
    "path": "test/qm7/1110.xyz",
    "content": "13\ncharge = 0\n N 1.026613 0.102800 -0.001529\n C 2.478099 0.029550 -0.038577\n C 3.026185 -1.323502 -0.521950\n O 4.425929 -1.390733 -0.504666\n C 3.024268 1.088882 -0.882464\n C 3.514055 1.901596 -1.618818\n H 0.656204 -0.642327 0.576177\n H 0.642695 -0.006833 -0.932653\n H 2.851473 0.191450 0.979846\n H 2.616874 -1.526669 -1.522988\n H 2.666298 -2.104258 0.153715\n H 4.758718 -0.675055 -1.057500\n H 3.930099 2.647587 -2.254392"
  },
  {
    "path": "test/qm7/1111.xyz",
    "content": "15\ncharge = 0\n N 2.546251 -1.300520 -0.528757\n C 2.502595 0.025989 0.073811\n C 3.137366 -0.030487 1.465946\n O 2.527850 -1.064715 2.205576\n C 4.625021 -0.217729 1.403277\n C 5.513535 0.703592 1.744968\n H 3.439830 -1.480848 -0.967319\n H 1.832862 -1.411653 -1.234846\n H 1.452367 0.300483 0.202224\n H 2.985348 0.808248 -0.525351\n H 2.924590 0.912748 1.980115\n H 2.357990 -1.761650 1.552761\n H 4.964119 -1.195762 1.064932\n H 5.203420 1.677326 2.113101\n H 6.580175 0.522180 1.679162"
  },
  {
    "path": "test/qm7/1112.xyz",
    "content": "13\ncharge = 0\n N 2.844264 0.409664 -1.211435\n C 2.443114 -0.136228 0.068002\n C 2.981916 0.725935 1.210171\n O 2.479952 0.297416 2.459682\n C 4.444552 0.757070 1.194413\n C 5.645302 0.730055 1.176851\n H 2.385782 -0.074764 -1.971117\n H 3.843698 0.309997 -1.342988\n H 2.761643 -1.176332 0.247359\n H 1.353400 -0.110243 0.142479\n H 2.609937 1.744631 1.066032\n H 2.960893 -0.493395 2.720572\n H 6.709958 0.726825 1.173277"
  },
  {
    "path": "test/qm7/1113.xyz",
    "content": "15\ncharge = 0\n N 0.552717 -0.490671 1.490008\n C 0.829255 -0.580807 0.067901\n C 2.314373 -0.540414 -0.180991\n O 2.783688 0.740179 0.203576\n C 4.102191 0.970488 0.079313\n C 5.041386 0.144357 -0.372087\n H -0.443628 -0.508083 1.664199\n H 0.904552 0.388504 1.849098\n H 0.355849 0.208527 -0.536693\n H 0.456341 -1.540181 -0.303829\n H 2.535714 -0.708692 -1.242142\n H 2.819807 -1.309522 0.414978\n H 4.339547 1.977294 0.407199\n H 4.841395 -0.864615 -0.704932\n H 6.063833 0.493344 -0.408199"
  },
  {
    "path": "test/qm7/1114.xyz",
    "content": "13\ncharge = 0\n N 0.992023 -0.119335 0.052646\n C 2.318421 0.150436 -0.077408\n O 2.849728 1.049541 0.541975\n C 3.099647 -0.710508 -1.010683\n C 2.806443 -2.178248 -1.177429\n C 2.512371 -1.238501 -2.293149\n H 0.454086 0.469204 0.663420\n H 0.522885 -0.834671 -0.469571\n H 4.138784 -0.410544 -1.032922\n H 1.980980 -2.594419 -0.612793\n H 3.656340 -2.841886 -1.271691\n H 1.480113 -0.995448 -2.514376\n H 3.158578 -1.249521 -3.161418"
  },
  {
    "path": "test/qm7/1115.xyz",
    "content": "13\ncharge = 0\n N 2.709512 1.620477 -0.125414\n C 2.335746 0.335526 0.072637\n O 1.361096 0.022466 0.721017\n C 3.209663 -0.707364 -0.619132\n C 4.636078 -0.320357 -0.822773\n C 5.192540 -0.067862 -2.000883\n H 2.144476 2.352624 0.267541\n H 3.518396 1.847432 -0.676068\n H 2.733313 -0.924087 -1.581083\n H 3.126552 -1.610390 -0.010577\n H 5.242767 -0.233937 0.076727\n H 4.625539 -0.149401 -2.923613\n H 6.235521 0.214164 -2.087679"
  },
  {
    "path": "test/qm7/1116.xyz",
    "content": "11\ncharge = 0\n N 2.574315 -0.759628 1.136554\n C 2.063167 0.066364 0.204187\n O 0.903882 0.062038 -0.144717\n C 3.046643 1.055870 -0.427098\n C 4.417072 1.002337 0.041383\n C 5.545173 0.935815 0.448174\n H 1.962770 -1.424760 1.576185\n H 3.545566 -0.715803 1.391530\n H 2.625126 2.051756 -0.263263\n H 3.004310 0.881965 -1.506117\n H 6.550586 0.892556 0.795671"
  },
  {
    "path": "test/qm7/1117.xyz",
    "content": "11\ncharge = 0\n O 1.049757 0.225339 0.084346\n C 2.424331 0.062490 0.117921\n C 3.105804 -0.701454 -0.962645\n C 3.169369 0.813723 -0.945601\n C 4.397681 1.470896 -0.623900\n N 5.391667 1.987360 -0.358954\n H 0.638329 -0.590317 0.384403\n H 2.877137 0.050867 1.106307\n H 2.484248 -1.132151 -1.737024\n H 4.011714 -1.242662 -0.723306\n H 2.544563 1.328310 -1.665848"
  },
  {
    "path": "test/qm7/1118.xyz",
    "content": "13\ncharge = 0\n O 1.136357 -0.108543 0.479040\n C 2.268208 -0.005156 0.066866\n C 3.101488 1.262418 -0.033763\n C 4.296734 0.864439 -0.893403\n C 4.413247 -0.650386 -0.683254\n N 3.052244 -1.023983 -0.380519\n H 3.394847 1.540294 0.983646\n H 2.504013 2.079770 -0.435611\n H 5.217930 1.386446 -0.634689\n H 4.081580 1.067030 -1.945009\n H 5.090967 -0.888299 0.147155\n H 4.781218 -1.165508 -1.573503\n H 2.748068 -1.976522 -0.269155"
  },
  {
    "path": "test/qm7/1119.xyz",
    "content": "9\ncharge = 0\n O 1.044584 -0.064558 0.061540\n C 2.236393 -0.012534 0.057602\n C 3.096761 1.223945 0.056727\n C 4.353662 0.796739 0.051363\n C 4.281632 -0.696933 0.048442\n N 3.099331 -1.172644 0.051692\n H 2.702638 2.228561 0.060131\n H 5.267135 1.374830 0.049236\n H 5.154865 -1.343905 0.043866"
  },
  {
    "path": "test/qm7/1120.xyz",
    "content": "11\ncharge = 0\n O 1.285290 0.147761 0.443233\n C 2.432445 0.066113 0.079844\n C 3.277783 -1.185249 -0.136449\n C 4.602128 -0.650551 -0.583316\n C 4.525830 0.679577 -0.616372\n N 3.259962 1.119382 -0.230409\n H 2.786946 -1.827168 -0.874305\n H 3.321690 -1.754706 0.796943\n H 5.469602 -1.239534 -0.835417\n H 5.282901 1.400404 -0.889746\n H 2.959822 2.076762 -0.175807"
  },
  {
    "path": "test/qm7/1121.xyz",
    "content": "11\ncharge = 0\n O 1.026407 -0.062973 0.066926\n C 2.368260 0.099132 0.073129\n C 3.183449 1.200533 0.077137\n C 4.519385 0.705889 0.083129\n C 4.463658 -0.657959 0.082535\n N 3.135014 -1.017109 0.076360\n H 0.615376 0.804619 0.065501\n H 2.865133 2.231432 0.075924\n H 5.420557 1.298615 0.087402\n H 5.241863 -1.402478 0.085909\n H 2.768508 -1.951492 0.074449"
  },
  {
    "path": "test/qm7/1122.xyz",
    "content": "15\ncharge = 0\n O 1.232547 -0.118937 0.932440\n C 2.324088 -0.107071 0.024605\n C 3.251284 1.076707 0.274785\n C 4.011505 0.631922 1.513438\n N 4.258840 -0.783940 1.253922\n C 3.213554 -1.296080 0.360542\n H 0.728986 0.690162 0.809369\n H 1.958544 -0.147994 -1.008616\n H 2.713089 2.018426 0.406773\n H 3.935655 1.190268 -0.571443\n H 3.391683 0.802280 2.404624\n H 4.951021 1.176073 1.645068\n H 4.316958 -1.317580 2.107521\n H 2.608365 -2.083539 0.818274\n H 3.659191 -1.705287 -0.553303"
  },
  {
    "path": "test/qm7/1123.xyz",
    "content": "13\ncharge = 0\n O 1.218194 -0.141704 0.710844\n C 2.338179 -0.078359 0.285079\n C 3.164241 1.178821 0.070774\n C 4.345880 0.679163 -0.758185\n N 4.538522 -0.729029 -0.397646\n C 3.204122 -1.253981 -0.156106\n H 3.490581 1.533741 1.055107\n H 2.561057 1.967734 -0.380244\n H 5.266302 1.240701 -0.597910\n H 4.109800 0.736657 -1.826199\n H 5.078072 -0.781297 0.457562\n H 3.188321 -2.058770 0.580008\n H 2.772240 -1.655278 -1.082884"
  },
  {
    "path": "test/qm7/1124.xyz",
    "content": "9\ncharge = 0\n O 0.939405 0.037685 -0.045058\n C 2.137211 0.102170 -0.048652\n C 3.036742 1.280820 -0.052092\n C 4.271423 0.782672 -0.055435\n N 4.322239 -0.669463 -0.054650\n C 3.119604 -1.069886 -0.050826\n H 2.717493 2.310594 -0.051811\n H 5.214185 1.311939 -0.058575\n H 2.831887 -2.116022 -0.049301"
  },
  {
    "path": "test/qm7/1125.xyz",
    "content": "11\ncharge = 0\n O 0.996281 0.023896 -0.066546\n C 2.354529 0.059284 -0.060351\n C 3.186023 1.153639 -0.055854\n N 4.472877 0.674814 -0.050330\n C 4.464087 -0.681599 -0.051262\n C 3.157235 -1.103540 -0.057478\n H 0.658557 0.922482 -0.067424\n H 2.970714 2.209998 -0.056137\n H 5.295459 1.247331 -0.046213\n H 5.380495 -1.249162 -0.047473\n H 2.807164 -2.123143 -0.059743"
  },
  {
    "path": "test/qm7/1126.xyz",
    "content": "11\ncharge = 0\n O 1.205364 -0.076668 -0.518751\n C 2.366680 -0.000588 -0.187238\n N 3.205917 -1.048069 0.086893\n C 4.528159 -0.635396 0.454161\n C 4.426420 0.854643 0.378222\n C 3.199764 1.215244 0.014235\n H 2.898168 -2.001803 0.028297\n H 5.293597 -1.017415 -0.234250\n H 4.805116 -0.964184 1.464576\n H 5.263508 1.503518 0.598588\n H 2.810426 2.212308 -0.128933"
  },
  {
    "path": "test/qm7/1127.xyz",
    "content": "15\ncharge = 0\n O 3.120840 -1.121967 -0.143620\n C 2.483497 0.126329 0.043310\n C 2.667421 0.935472 -1.218150\n C 2.345153 2.428344 -1.025414\n C 3.866605 2.636411 -0.926802\n N 4.058254 1.304706 -1.520418\n H 3.059023 -1.627206 0.669537\n H 2.920829 0.666589 0.896508\n H 1.407996 0.001464 0.237759\n H 2.166246 0.421165 -2.045187\n H 1.744936 2.694168 -0.154225\n H 1.911093 2.883570 -1.914741\n H 4.209562 2.732335 0.111221\n H 4.297035 3.455732 -1.508727\n H 4.758711 0.707287 -1.098639"
  },
  {
    "path": "test/qm7/1128.xyz",
    "content": "13\ncharge = 0\n O 2.929099 0.480763 0.927742\n C 2.388701 -0.208479 0.108050\n C 2.919604 -0.522459 -1.266172\n C 4.428096 -0.309252 -1.427973\n C 4.562524 -1.823610 -1.195297\n N 3.116423 -1.974759 -1.458619\n H 1.421776 -0.713351 0.341691\n H 2.251156 -0.065147 -2.007941\n H 4.886410 0.352037 -0.695197\n H 4.704835 -0.005218 -2.436159\n H 4.863018 -2.063910 -0.169393\n H 5.194284 -2.380567 -1.890420\n H 2.604471 -2.578338 -0.823723"
  },
  {
    "path": "test/qm7/1129.xyz",
    "content": "15\ncharge = 0\n O 2.380850 -1.138778 0.671266\n C 2.364290 0.083472 -0.039607\n C 2.871123 1.164457 0.869802\n C 2.804547 2.619121 0.374969\n N 2.376011 3.025124 1.721948\n C 1.981841 1.640187 2.031039\n H 2.036597 -1.830843 0.102720\n H 1.345001 0.331283 -0.371694\n H 3.000834 0.027567 -0.935541\n H 3.872839 0.909659 1.222401\n H 2.034627 2.744434 -0.400862\n H 3.731181 3.083925 0.027769\n H 1.635702 3.713393 1.759021\n H 0.923301 1.416059 1.837547\n H 2.234957 1.305130 3.039220"
  },
  {
    "path": "test/qm7/1130.xyz",
    "content": "13\ncharge = 0\n O 1.646047 -0.816576 -0.649048\n C 2.163376 0.057100 -0.009380\n C 2.990219 1.161378 -0.573715\n C 2.644853 2.596809 -0.116551\n N 4.076883 2.866478 0.059481\n C 4.356120 1.425996 0.099376\n H 2.046446 0.090502 1.099359\n H 3.059424 1.063005 -1.656156\n H 2.064331 2.593272 0.816942\n H 2.138320 3.232964 -0.845593\n H 4.330645 3.389939 0.886935\n H 4.395817 0.998112 1.111176\n H 5.242820 1.109030 -0.453826"
  },
  {
    "path": "test/qm7/1131.xyz",
    "content": "15\ncharge = 0\n O 2.704824 1.347509 0.229462\n C 2.247104 0.124741 -0.313029\n C 3.035767 -0.998421 0.327320\n C 4.494987 -0.972669 -0.027223\n C 5.276452 -2.220564 -0.055985\n N 4.949773 -1.525867 -1.301786\n H 2.303148 2.071362 -0.255174\n H 2.387682 0.102332 -1.402950\n H 1.176406 -0.015753 -0.109847\n H 2.601169 -1.956941 0.018982\n H 2.916807 -0.927157 1.414082\n H 5.007836 -0.055163 0.244491\n H 4.753430 -3.144527 0.174362\n H 6.327758 -2.216054 0.210341\n H 4.180847 -2.000120 -1.766046"
  },
  {
    "path": "test/qm7/1132.xyz",
    "content": "13\ncharge = 0\n O 2.464693 -2.044632 -3.031435\n C 2.485861 -0.885563 -2.724867\n C 3.433397 -0.275757 -1.730896\n C 4.422607 -1.234993 -1.142966\n C 5.770173 -1.363348 -1.722560\n N 5.582961 -0.729376 -0.418255\n H 1.764651 -0.168015 -3.175209\n H 2.813612 0.187739 -0.949096\n H 3.938667 0.562950 -2.229773\n H 3.980498 -2.118427 -0.693445\n H 6.011570 -0.736999 -2.576497\n H 6.280573 -2.319307 -1.701401\n H 5.643249 0.279929 -0.507511"
  },
  {
    "path": "test/qm7/1133.xyz",
    "content": "7\ncharge = 0\n O 0.864004 0.057837 0.032745\n C 2.064592 0.019935 0.074493\n C 2.827006 -0.799887 0.975701\n C 3.479737 -1.478077 1.721220\n C 2.879902 0.842404 -0.829704\n N 3.511244 1.489145 -1.540707\n H 4.049515 -2.084568 2.387962"
  },
  {
    "path": "test/qm7/1134.xyz",
    "content": "9\ncharge = 0\n O 0.977768 0.120792 0.075225\n C 2.172741 -0.003640 0.045625\n C 2.862690 -1.279065 0.288604\n C 4.196444 -1.336531 0.238001\n C 4.937967 -2.525408 0.459985\n N 5.559081 -3.479352 0.636853\n H 2.841534 0.856504 -0.171934\n H 2.251711 -2.148518 0.505378\n H 4.777364 -0.444082 0.017763"
  },
  {
    "path": "test/qm7/1135.xyz",
    "content": "7\ncharge = 0\n O 0.907726 0.050974 0.075718\n C 2.106184 -0.017055 0.077503\n C 2.825749 -1.272736 0.107481\n C 3.462715 -2.297438 0.131955\n C 4.172479 -3.464700 0.159830\n N 4.775584 -4.449142 0.183341\n H 2.751963 0.879286 0.055962"
  },
  {
    "path": "test/qm7/1136.xyz",
    "content": "11\ncharge = 0\n O 2.419844 0.876760 -0.887229\n C 2.075362 0.112655 -0.029020\n C 3.020709 -0.632401 0.865910\n C 4.479146 -0.313375 0.565645\n C 5.385032 -1.040089 1.438690\n N 6.085595 -1.623784 2.138633\n H 0.999564 -0.090885 0.154999\n H 2.814568 -1.703817 0.759081\n H 2.763614 -0.392419 1.904274\n H 4.661977 0.758427 0.675187\n H 4.713379 -0.557481 -0.473462"
  },
  {
    "path": "test/qm7/1137.xyz",
    "content": "11\ncharge = 0\n O 1.026960 0.019116 0.471541\n C 2.374481 -0.071772 0.067237\n C 2.562248 -1.075750 -1.035385\n C 3.095810 -0.830974 -2.221739\n C 2.915863 1.250261 -0.288156\n N 3.317962 2.286822 -0.578715\n H 0.497824 0.247929 -0.300023\n H 2.915020 -0.410105 0.958254\n H 2.188882 -2.063771 -0.780923\n H 3.472910 0.151452 -2.487246\n H 3.179740 -1.613609 -2.966144"
  },
  {
    "path": "test/qm7/1138.xyz",
    "content": "9\ncharge = 0\n O 1.037352 -0.075333 0.005681\n C 2.442555 -0.069951 -0.087270\n C 2.947207 -0.864843 -1.206525\n C 3.333392 -1.560674 -2.102306\n C 2.883632 1.327962 -0.202898\n N 3.258334 2.410980 -0.265053\n H 0.736852 -0.972031 -0.172311\n H 2.895833 -0.459834 0.837661\n H 3.680944 -2.166276 -2.906778"
  },
  {
    "path": "test/qm7/1139.xyz",
    "content": "11\ncharge = 0\n O 1.657816 -1.413317 0.045022\n C 2.384359 -0.210845 -0.079366\n C 2.905136 0.160316 1.262535\n C 4.159896 0.546207 1.486376\n C 4.623706 0.951936 2.767358\n N 5.022959 1.286241 3.795234\n H 1.160756 -1.558414 -0.763264\n H 1.734103 0.605540 -0.430195\n H 3.212993 -0.304922 -0.793895\n H 2.191170 0.120933 2.080024\n H 4.891806 0.571215 0.684470"
  },
  {
    "path": "test/qm7/1140.xyz",
    "content": "11\ncharge = 0\n O 1.415881 0.671349 -0.450354\n C 2.656947 0.082633 -0.172643\n C 2.927312 -1.002153 -1.175096\n C 2.099381 -1.331390 -2.163051\n C 4.170165 -1.685114 -1.000296\n N 5.180123 -2.211347 -0.826315\n H 1.253345 1.362451 0.194890\n H 2.683216 -0.361084 0.833210\n H 3.477004 0.813539 -0.223795\n H 1.162447 -0.803361 -2.280203\n H 2.345959 -2.123332 -2.857955"
  },
  {
    "path": "test/qm7/1141.xyz",
    "content": "9\ncharge = 0\n O 1.032876 -0.066899 -0.073503\n C 2.440532 -0.081445 -0.071865\n C 2.912224 -1.444908 0.082832\n C 3.332862 -2.566132 0.210042\n C 3.809871 -3.839271 0.354469\n N 4.216813 -4.913490 0.476305\n H 0.745222 0.844066 -0.176821\n H 2.856658 0.516086 0.752133\n H 2.856642 0.316292 -1.008793"
  },
  {
    "path": "test/qm7/1142.xyz",
    "content": "13\ncharge = 0\n O 2.765530 1.131301 -0.732620\n C 2.354174 -0.008479 -0.002953\n C 2.905383 -1.230491 -0.700678\n C 4.434521 -1.245688 -0.752580\n C 5.034382 -1.329791 0.570171\n N 5.483442 -1.396227 1.626778\n H 2.555367 1.918292 -0.225864\n H 1.259149 -0.077117 0.035151\n H 2.726129 0.028661 1.029624\n H 2.530723 -1.253608 -1.727573\n H 2.538762 -2.127621 -0.195404\n H 4.793926 -0.332896 -1.234295\n H 4.791001 -2.093247 -1.343657"
  },
  {
    "path": "test/qm7/1143.xyz",
    "content": "15\ncharge = 0\n O 0.945436 -0.142447 0.432406\n C 2.350172 -0.225846 0.559438\n C 2.944165 0.971849 -0.146609\n N 4.387395 0.946499 -0.048748\n C 5.055318 2.210249 -0.266288\n C 4.956444 1.634916 1.092748\n H 0.554347 -0.917017 0.840959\n H 2.745287 -1.142499 0.103832\n H 2.655714 -0.217583 1.615283\n H 2.510164 1.892017 0.279771\n H 2.664023 0.937145 -1.203515\n H 4.435443 3.077598 -0.481550\n H 5.989310 2.164659 -0.815728\n H 4.269080 2.117607 1.784245\n H 5.817001 1.162541 1.553556"
  },
  {
    "path": "test/qm7/1144.xyz",
    "content": "13\ncharge = 0\n O 1.918625 0.294953 2.718725\n C 2.828054 -0.343696 2.268333\n C 3.144760 -0.430925 0.796203\n N 4.520536 -0.810312 0.585767\n C 5.059114 -0.546602 -0.730909\n C 5.463819 0.280949 0.426359\n H 3.500384 -0.942503 2.918952\n H 2.855268 0.516576 0.315353\n H 2.496311 -1.215061 0.382923\n H 4.401673 -0.086018 -1.464058\n H 5.730168 -1.301542 -1.125406\n H 5.074737 1.295297 0.471570\n H 6.433243 0.137775 0.889899"
  },
  {
    "path": "test/qm7/1145.xyz",
    "content": "13\ncharge = 0\n O 2.751475 -1.081754 0.321619\n C 2.666382 0.109386 0.112767\n N 2.996204 0.705661 -1.040496\n C 2.976354 2.085881 -1.503959\n C 3.524695 1.583038 -2.859607\n C 3.510961 0.149957 -2.280614\n H 2.300895 0.832097 0.869754\n H 3.643367 2.752671 -0.950260\n H 1.977757 2.530279 -1.541393\n H 4.513206 1.960383 -3.114164\n H 2.854317 1.738385 -3.702701\n H 4.486268 -0.330691 -2.170987\n H 2.825730 -0.553093 -2.760648"
  },
  {
    "path": "test/qm7/1146.xyz",
    "content": "13\ncharge = 0\n O 1.025929 -0.937253 0.577952\n C 2.232029 -0.978649 0.526048\n N 2.970455 -0.639621 -0.558618\n C 4.376639 -0.834381 -0.663210\n C 5.225177 0.318422 -1.101427\n C 5.278021 -0.148990 0.318027\n H 2.861783 -1.288906 1.380752\n H 2.446571 -0.410350 -1.390571\n H 4.691155 -1.818346 -1.002027\n H 4.716331 1.253862 -1.297309\n H 6.064357 0.107507 -1.751310\n H 4.809850 0.477721 1.065988\n H 6.153214 -0.687526 0.657306"
  },
  {
    "path": "test/qm7/1147.xyz",
    "content": "11\ncharge = 0\n O 2.668183 -0.519796 -0.915475\n C 2.138663 -0.070759 0.074974\n N 2.807536 0.480151 1.107573\n C 4.254020 0.569347 1.091365\n C 4.752573 1.169224 2.315682\n C 5.156606 1.666035 3.329652\n H 1.043712 -0.070917 0.228756\n H 2.306435 0.834770 1.903383\n H 4.579286 1.157093 0.226055\n H 4.682368 -0.430167 0.960588\n H 5.524698 2.104718 4.227156"
  },
  {
    "path": "test/qm7/1148.xyz",
    "content": "11\ncharge = 0\n O 0.908592 0.192787 -0.352171\n N 2.260645 0.109138 -0.174565\n C 3.098234 1.179288 -0.174141\n C 4.371054 0.681385 -0.032598\n C 4.273820 -0.728083 0.043692\n C 2.943806 -1.059321 -0.053040\n H 0.532422 0.266851 0.534168\n H 2.715298 2.180271 -0.283089\n H 5.273671 1.270588 0.005234\n H 5.087519 -1.427816 0.151283\n H 2.426620 -2.004298 -0.056675"
  },
  {
    "path": "test/qm7/1149.xyz",
    "content": "13\ncharge = 0\n O 0.909029 -0.669982 1.223428\n N 2.230646 -1.040204 1.413548\n C 2.973973 -0.618678 0.478792\n C 4.408271 -0.942609 0.435448\n C 5.033274 -1.821592 1.471907\n C 4.837421 -2.351642 0.090994\n H 0.471068 -1.025635 2.001200\n H 2.546999 -0.022966 -0.331168\n H 5.024950 -0.153594 0.018943\n H 4.380805 -2.189862 2.252158\n H 6.039274 -1.577282 1.788564\n H 4.045577 -3.074128 -0.062342\n H 5.702024 -2.472836 -0.549769"
  },
  {
    "path": "test/qm7/1150.xyz",
    "content": "13\ncharge = 0\n O 0.795979 -0.791664 0.994209\n N 2.158364 -0.631407 1.175517\n C 2.824327 -1.144338 0.229746\n C 4.316092 -1.082036 0.249734\n C 4.929914 -2.447935 0.311586\n C 5.718954 -2.965464 -0.618601\n H 0.422527 -0.360163 1.767537\n H 2.320466 -1.648262 -0.597755\n H 4.616482 -0.488992 1.118696\n H 4.670049 -0.565753 -0.649254\n H 4.683842 -3.035785 1.193390\n H 5.982625 -2.408727 -1.512870\n H 6.134968 -3.961184 -0.518726"
  },
  {
    "path": "test/qm7/1151.xyz",
    "content": "11\ncharge = 0\n O 0.760485 0.312941 -1.140041\n N 2.116993 0.070632 -1.226036\n C 2.798139 1.012369 -0.729970\n C 4.290976 0.902738 -0.722744\n C 4.931918 2.051516 -1.345790\n C 5.444767 3.007911 -1.857174\n H 0.373928 -0.461003 -1.559124\n H 2.322936 1.899074 -0.308657\n H 4.576977 -0.019652 -1.234737\n H 4.642756 0.820290 0.313287\n H 5.904024 3.852096 -2.314523"
  },
  {
    "path": "test/qm7/1152.xyz",
    "content": "12\ncharge = 0\n C 0.876240 -0.026493 0.026215\n C 2.364950 -0.083039 0.031291\n C 3.251260 0.955309 0.033104\n C 4.607492 0.540544 0.038131\n C 4.736641 -0.814284 0.040081\n S 3.209309 -1.579613 0.035821\n H 0.547622 1.013898 0.023997\n H 0.447245 -0.511855 0.906857\n H 0.453186 -0.513738 -0.856259\n H 2.935601 1.991383 0.030879\n H 5.449730 1.219960 0.040201\n H 5.641614 -1.402283 0.043781"
  },
  {
    "path": "test/qm7/1153.xyz",
    "content": "11\ncharge = 0\n C 0.849294 0.087709 -0.055747\n C 2.338332 0.070231 -0.051364\n C 3.207408 1.128473 -0.049572\n C 4.547521 0.681796 -0.045320\n N 4.735329 -0.616516 -0.043835\n S 3.272779 -1.357400 -0.047599\n H 0.485516 1.115823 -0.057530\n H 0.440295 -0.414137 0.824483\n H 0.445470 -0.415362 -0.937666\n H 2.901228 2.166220 -0.051214\n H 5.416929 1.330763 -0.043234"
  },
  {
    "path": "test/qm7/1154.xyz",
    "content": "12\ncharge = 0\n C 1.032013 0.028937 0.060182\n C 2.525623 0.060746 0.064316\n C 3.280629 1.198991 0.065570\n S 4.954550 0.865598 0.070477\n C 4.678796 -0.816821 0.070959\n C 3.347168 -1.101520 0.067462\n H 0.613953 1.036344 0.058314\n H 0.645481 -0.493579 0.939711\n H 0.650381 -0.494808 -0.820756\n H 2.930616 2.220765 0.063838\n H 5.508808 -1.506811 0.073783\n H 2.955981 -2.111540 0.067123"
  },
  {
    "path": "test/qm7/1155.xyz",
    "content": "11\ncharge = 0\n C 1.009596 0.069416 0.059703\n C 2.501298 0.093440 0.060201\n N 3.138328 1.244838 0.060308\n S 4.755130 0.986671 0.060880\n C 4.649154 -0.703905 0.060997\n C 3.332450 -1.059154 0.060582\n H 0.620871 1.086546 0.059439\n H 0.627433 -0.453049 0.940620\n H 0.628023 -0.453284 -0.821330\n H 5.518153 -1.345691 0.061349\n H 2.969755 -2.078249 0.060551"
  },
  {
    "path": "test/qm7/1156.xyz",
    "content": "11\ncharge = 0\n C 0.907307 -0.025175 -0.036034\n C 2.392646 -0.107714 -0.031857\n C 3.301127 0.908532 -0.031264\n N 4.618850 0.556105 -0.027049\n C 4.738808 -0.732026 -0.024377\n S 3.252885 -1.594862 -0.026797\n H 0.599355 1.021623 -0.038689\n H 0.471030 -0.501637 0.845490\n H 0.475823 -0.504699 -0.918257\n H 3.032364 1.957823 -0.033909\n H 5.686197 -1.254969 -0.020856"
  },
  {
    "path": "test/qm7/1157.xyz",
    "content": "11\ncharge = 0\n C 0.921370 -0.046921 -0.076571\n C 2.414032 -0.009544 -0.073824\n C 3.198213 1.112638 -0.072448\n S 4.831938 0.663594 -0.069415\n N 4.550801 -0.948271 -0.069829\n C 3.255305 -1.152895 -0.072207\n H 0.500317 0.958825 -0.077402\n H 0.537208 -0.570176 0.803075\n H 0.540450 -0.570273 -0.957569\n H 2.878626 2.145094 -0.073100\n H 2.894150 -2.176971 -0.072809"
  },
  {
    "path": "test/qm7/1158.xyz",
    "content": "11\ncharge = 0\n C 0.966988 0.046904 0.071931\n C 2.453425 0.132052 0.075642\n C 3.192525 1.278892 0.074436\n S 4.857963 0.907528 0.079854\n C 4.461159 -0.759177 0.083415\n N 3.193069 -1.020489 0.080784\n H 0.512861 1.037846 0.068111\n H 0.613557 -0.496011 0.951838\n H 0.618209 -0.500651 -0.806957\n H 2.842814 2.299547 0.070697\n H 5.233929 -1.516851 0.087548"
  },
  {
    "path": "test/qm7/1159.xyz",
    "content": "11\ncharge = 0\n C 0.975098 0.024771 0.057621\n C 2.459612 -0.074413 0.053636\n N 3.259213 0.947868 0.049644\n C 4.566019 0.555693 0.046623\n C 4.782739 -0.785014 0.048269\n S 3.280511 -1.597774 0.053955\n H 0.700005 1.078788 0.056960\n H 0.544398 -0.451177 0.941772\n H 0.539520 -0.453537 -0.822861\n H 5.344846 1.306931 0.043147\n H 5.719748 -1.319346 0.046526"
  },
  {
    "path": "test/qm7/1160.xyz",
    "content": "14\ncharge = 0\n C 1.061601 -0.028589 0.071358\n C 2.578663 -0.054518 0.073305\n S 3.168217 -1.298110 -1.062459\n C 4.931438 -1.187491 -0.929656\n O 2.767823 -2.586831 -0.563997\n O 2.799838 -0.899628 -2.394787\n H 0.705951 0.733223 0.766943\n H 0.657528 -0.993551 0.379272\n H 0.679671 0.205825 -0.922847\n H 2.981510 -0.310589 1.055924\n H 3.003820 0.896775 -0.254796\n H 5.238312 -1.418113 0.089619\n H 5.261396 -0.195452 -1.235084\n H 5.322930 -1.938762 -1.616297"
  },
  {
    "path": "test/qm7/1161.xyz",
    "content": "12\ncharge = 0\n C 1.069170 -0.309418 0.081211\n S 2.786197 0.075948 -0.113270\n O 3.536213 -1.120767 0.152212\n O 2.944453 0.776167 -1.358055\n C 3.107015 1.199930 1.206805\n C 3.430873 2.455271 0.951551\n H 0.840526 -1.042760 -0.693565\n H 0.477038 0.593134 -0.061429\n H 0.904068 -0.745138 1.066004\n H 3.081637 0.760318 2.197928\n H 3.459144 2.816292 -0.070729\n H 3.688276 3.142523 1.749534"
  },
  {
    "path": "test/qm7/1162.xyz",
    "content": "10\ncharge = 0\n C 0.999038 -0.025575 0.050224\n S 2.755796 -0.143661 -0.041955\n O 3.169537 -1.363095 0.579711\n O 3.170548 0.176842 -1.372329\n C 3.247151 1.152165 0.980623\n C 3.614530 2.049142 1.688558\n H 0.618987 -0.827948 -0.584686\n H 0.685291 0.944322 -0.332336\n H 0.684462 -0.174242 1.081920\n H 3.948770 2.843860 2.315670"
  },
  {
    "path": "test/qm7/1163.xyz",
    "content": "11\ncharge = 0\n N 0.846460 0.164627 0.004950\n C 2.211854 0.115355 0.010541\n C 3.103854 1.154898 0.012912\n C 4.452399 0.712411 0.018736\n C 4.581560 -0.638559 0.020759\n S 3.037584 -1.400548 0.015511\n H 0.378003 1.049006 0.003179\n H 0.291593 -0.667210 0.004692\n H 2.802782 2.194458 0.010539\n H 5.300269 1.385399 0.021328\n H 5.477153 -1.238627 0.024951"
  },
  {
    "path": "test/qm7/1164.xyz",
    "content": "11\ncharge = 0\n N 1.025854 -0.066188 0.043513\n C 2.396379 -0.013736 0.048316\n C 3.156116 1.128852 0.050116\n S 4.830744 0.775913 0.056120\n C 4.542518 -0.899158 0.056363\n C 3.211301 -1.184087 0.051970\n H 0.476395 0.769150 0.041816\n H 0.549753 -0.945131 0.043397\n H 2.813455 2.152123 0.048180\n H 5.365853 -1.596805 0.059708\n H 2.813932 -2.191632 0.051312"
  },
  {
    "path": "test/qm7/1165.xyz",
    "content": "10\ncharge = 0\n O 0.851116 -0.020918 -0.042110\n C 2.199586 -0.033771 -0.036241\n C 3.088583 0.999673 -0.033194\n C 4.432579 0.538489 -0.026998\n C 4.532976 -0.815850 -0.025500\n S 2.986229 -1.562010 -0.031628\n H 0.551009 0.892870 -0.043989\n H 2.796721 2.042497 -0.035285\n H 5.291187 1.196996 -0.023790\n H 5.422614 -1.425576 -0.021166"
  },
  {
    "path": "test/qm7/1166.xyz",
    "content": "10\ncharge = 0\n O 0.975508 0.033580 -0.044556\n C 2.326389 0.139421 -0.038944\n C 3.063044 1.290736 -0.036100\n S 4.737670 0.944166 -0.029060\n C 4.457079 -0.735905 -0.029892\n C 3.128434 -1.030650 -0.035377\n H 0.586052 0.911724 -0.046304\n H 2.709447 2.310827 -0.037775\n H 5.287663 -1.424856 -0.026292\n H 2.718204 -2.031133 -0.036891"
  },
  {
    "path": "test/qm7/1167.xyz",
    "content": "12\ncharge = 0\n O 0.961142 -0.080688 0.140050\n S 2.373314 -0.063115 -0.104874\n O 2.876278 -0.040843 -1.450148\n C 3.290316 1.095186 0.924647\n C 4.214988 -0.063519 1.356666\n C 3.313514 -1.228904 0.894633\n H 2.647003 1.465909 1.722412\n H 3.739329 1.917254 0.371275\n H 4.434106 -0.075053 2.423034\n H 5.152133 -0.047041 0.802583\n H 2.677847 -1.632782 1.682385\n H 3.778841 -2.027493 0.320746"
  },
  {
    "path": "test/qm7/1168.xyz",
    "content": "17\ncharge = 0\n C 1.751870 -0.000180 -0.524910\n C 0.816316 0.754656 0.370249\n C 0.816178 -0.754881 0.370218\n C -0.627126 -1.018864 -0.068697\n C -0.876231 0.000075 -1.196432\n C -0.626938 1.018923 -0.068656\n C -1.379883 0.000080 0.837232\n H 2.790683 -0.000282 -0.213619\n H 1.628453 -0.000147 -1.600091\n H 1.216920 1.324329 1.200026\n H 1.216676 -1.324661 1.199972\n H -0.941680 -2.058396 -0.158877\n H -1.923417 0.000177 -1.500665\n H -0.242385 0.000035 -2.082656\n H -0.941302 2.058516 -0.158793\n H -2.461664 0.000183 0.683240\n H -1.138481 0.000036 1.903039"
  },
  {
    "path": "test/qm7/1169.xyz",
    "content": "17\ncharge = 0\n C -1.473108 0.453593 0.966005\n C -1.287003 -0.111058 -0.415290\n C -0.282142 -1.276296 -0.626016\n C 0.830744 -0.797113 0.289802\n C 2.129828 -0.038356 0.432702\n C 0.909743 0.655304 -0.111017\n C -0.504495 1.138663 0.057580\n H -1.146200 -0.088557 1.844559\n H -2.400543 0.991361 1.125105\n H -2.121263 -0.020315 -1.102788\n H -0.702633 -2.245684 -0.343040\n H 0.009435 -1.322119 -1.678871\n H 0.455265 -0.867333 1.307352\n H 2.943025 -0.096893 -0.284155\n H 2.459873 0.036527 1.464213\n H 1.085554 0.692105 -1.189856\n H -0.777059 2.117570 -0.321385"
  },
  {
    "path": "test/qm7/1170.xyz",
    "content": "17\ncharge = 0\n C 0.562639 1.229523 0.625991\n C -0.865170 0.774769 0.405459\n C -0.869556 -0.043802 -0.860927\n C 0.555964 -0.063916 -1.372671\n C 1.247738 0.008631 -0.003870\n C 0.573048 -1.148561 0.746333\n C -0.858690 -0.730931 0.481233\n H 0.813217 1.350214 1.683967\n H 0.799606 2.159638 0.101470\n H -1.724443 1.356109 0.710455\n H -1.732219 -0.080278 -1.511963\n H 0.792769 0.794717 -2.007597\n H 0.800626 -0.980411 -1.917391\n H 2.336655 0.013181 -0.010394\n H 0.823992 -1.159662 1.811009\n H 0.818673 -2.124772 0.318279\n H -1.713050 -1.286338 0.843137"
  },
  {
    "path": "test/qm7/1171.xyz",
    "content": "19\ncharge = 0\n C 1.256732 0.285793 0.288903\n C 0.594938 1.554080 0.759252\n C -0.894531 1.693309 0.709415\n C -0.194472 1.578501 2.031286\n C 2.640569 0.086090 0.848277\n C 2.842105 -0.601203 2.163125\n C 3.249937 -1.280402 0.889144\n H 1.306561 0.288899 -0.807214\n H 0.629586 -0.571537 0.563344\n H 1.156756 2.458105 0.540393\n H -1.466743 0.838914 0.365860\n H -1.316861 2.651648 0.433641\n H -0.297616 0.647693 2.576415\n H -0.138867 2.458189 2.660416\n H 3.329347 0.899188 0.635532\n H 1.963019 -0.975774 2.674125\n H 3.620425 -0.240445 2.824047\n H 2.643729 -2.110203 0.543620\n H 4.307086 -1.383344 0.677820"
  },
  {
    "path": "test/qm7/1172.xyz",
    "content": "19\ncharge = 0\n C 1.329354 1.320258 -1.377116\n C -0.077440 1.287191 -2.031210\n C -0.756471 0.099314 -1.337021\n C -1.056576 0.497074 0.114080\n C 0.350151 0.530555 0.768297\n C 1.281715 0.147466 -0.389056\n C 0.421023 -0.861998 -1.153558\n H 1.540144 2.267236 -0.874427\n H 2.113275 1.168224 -2.123366\n H -0.634037 2.215998 -1.884835\n H -0.005945 1.118887 -3.108743\n H -1.620672 -0.292542 -1.875757\n H -1.696596 -0.246076 0.596406\n H -1.573997 1.457599 0.173776\n H 0.422390 -0.195281 1.582213\n H 0.600078 1.509494 1.184377\n H 2.264885 -0.200762 -0.068517\n H 0.167303 -1.746869 -0.563170\n H 0.868327 -1.181377 -2.098992"
  },
  {
    "path": "test/qm7/1173.xyz",
    "content": "19\ncharge = 0\n C -0.404512 -1.318929 -0.845374\n C -0.485992 -1.498733 0.682838\n C -1.704244 -0.547055 0.638506\n C -1.052063 0.061792 -0.624727\n C 0.030375 1.070485 -0.247009\n C 0.680974 0.697809 1.091591\n C 0.714964 -0.816768 1.334323\n H 0.585525 -1.349502 -1.310468\n H -1.075115 -2.002576 -1.370960\n H -0.635123 -2.508847 1.070336\n H -1.902025 0.100121 1.496508\n H -2.616599 -1.090474 0.384933\n H -1.707904 0.448559 -1.407677\n H -0.391335 2.078286 -0.176840\n H 0.774846 1.101614 -1.050457\n H 0.096834 1.157700 1.893338\n H 1.682473 1.127851 1.171260\n H 0.729250 -1.010912 2.411602\n H 1.631262 -1.259322 0.927775"
  },
  {
    "path": "test/qm7/1174.xyz",
    "content": "19\ncharge = 0\n C -1.368737 0.206056 0.562862\n C -1.281830 -1.082599 -0.280765\n C -0.986068 -0.246068 -1.546037\n C 0.446964 -0.311769 -2.063055\n C 1.250773 0.527225 -1.068726\n C 0.312023 1.691946 -0.751108\n C -1.074025 1.058953 -0.691649\n H -0.617988 0.293778 1.352547\n H -2.347974 0.387760 1.008660\n H -0.478916 -1.768057 0.002721\n H -2.210266 -1.653939 -0.327985\n H -1.724078 -0.360350 -2.341515\n H 0.813674 -1.337805 -2.157787\n H 0.502235 0.147608 -3.055980\n H 2.217208 0.849825 -1.462046\n H 1.452416 -0.053048 -0.161790\n H 0.574124 2.218654 0.170881\n H 0.349053 2.422718 -1.566331\n H -1.866980 1.761612 -0.952418"
  },
  {
    "path": "test/qm7/1175.xyz",
    "content": "19\ncharge = 0\n C -1.396341 -0.398929 0.846300\n C -0.838673 -1.760630 1.136050\n C -0.745199 -0.677485 2.166143\n C 0.562029 -0.039692 2.535200\n C 1.663107 0.203284 1.480660\n C 2.708136 -0.123528 2.564566\n C 1.598561 -0.838640 3.355561\n H -2.471682 -0.276000 0.809903\n H -0.851359 0.220941 0.143646\n H 0.062930 -2.056143 0.612567\n H -1.533473 -2.572328 1.312492\n H -1.426847 -0.786297 3.005682\n H 0.358549 0.908177 3.046891\n H 1.704020 1.183107 1.001877\n H 1.654959 -0.564465 0.702822\n H 3.047099 0.779631 3.076825\n H 3.583006 -0.704491 2.269298\n H 1.586275 -0.735190 4.442153\n H 1.550003 -1.900932 3.101573"
  },
  {
    "path": "test/qm7/1176.xyz",
    "content": "19\ncharge = 0\n C 1.790694 0.660410 -1.244675\n C 0.503517 1.426265 -1.158271\n C 0.756527 0.277524 -0.232063\n C 1.016216 0.501178 1.256696\n C 0.081741 -0.482571 1.959940\n C 0.049054 -1.672764 1.006427\n C -0.047810 -1.014047 -0.369167\n H 2.693572 1.144419 -0.888575\n H 1.938272 0.008085 -2.098047\n H -0.223455 1.287211 -1.951010\n H 0.535278 2.430172 -0.749965\n H 2.056341 0.253669 1.495852\n H 0.852217 1.537811 1.560767\n H 0.412918 -0.741309 2.968030\n H -0.922282 -0.052735 2.044142\n H -0.768850 -2.368424 1.206328\n H 0.985803 -2.234517 1.089171\n H -1.094977 -0.780329 -0.590827\n H 0.318643 -1.653658 -1.175747"
  },
  {
    "path": "test/qm7/1177.xyz",
    "content": "19\ncharge = 0\n C -1.359063 1.161348 -2.019651\n C -0.395050 0.021054 -2.112346\n C -0.592541 -1.237756 -1.302886\n C -0.799214 -0.972268 0.184024\n C 0.282852 -0.044411 0.714157\n C 0.193517 1.339031 0.078935\n C 0.015039 1.300249 -1.429314\n H -2.186166 1.073362 -1.323005\n H -1.595190 1.710852 -2.922969\n H 0.032839 -0.145540 -3.095973\n H 0.301015 -1.863308 -1.416016\n H -1.429098 -1.816583 -1.709486\n H -0.791588 -1.922283 0.725732\n H -1.785472 -0.526590 0.361501\n H 1.262269 -0.486828 0.494505\n H 0.217091 0.044999 1.802488\n H 1.095716 1.908034 0.319179\n H -0.638962 1.888741 0.533047\n H 0.696413 1.933007 -1.987522"
  },
  {
    "path": "test/qm7/1178.xyz",
    "content": "21\ncharge = 0\n C -1.531189 0.752733 0.103248\n C -1.531245 -0.755525 -0.108184\n C -0.310505 -1.510748 0.410436\n C 0.959517 -1.240859 -0.394311\n C 1.762540 -0.002840 0.006979\n C 0.958316 1.235885 0.403654\n C -0.306834 1.506884 -0.408362\n H -1.633025 0.964039 1.175601\n H -2.429791 1.163877 -0.369736\n H -1.627116 -0.966744 -1.181104\n H -2.432904 -1.165879 0.359639\n H -0.533557 -2.581434 0.361620\n H -0.146818 -1.287468 1.472118\n H 0.677761 -1.167839 -1.451083\n H 1.625370 -2.107338 -0.330693\n H 2.427726 0.252080 -0.825291\n H 2.422711 -0.258344 0.843054\n H 1.625282 2.101779 0.343853\n H 0.670440 1.163121 1.458793\n H -0.137257 1.283457 -1.469089\n H -0.529224 2.577765 -0.360824"
  },
  {
    "path": "test/qm7/1179.xyz",
    "content": "19\ncharge = 0\n C 1.455874 -0.303614 -0.350161\n C 2.847695 0.015990 0.113197\n C 3.673344 -1.050601 0.766530\n C 4.074891 -0.521545 -0.579513\n C 5.137710 0.562973 -0.608065\n C 4.378028 1.862571 -0.306611\n C 3.166931 1.447533 0.538677\n H 1.389470 -1.331459 -0.715806\n H 1.145746 0.360922 -1.162762\n H 0.731418 -0.195171 0.463179\n H 3.255284 -2.050472 0.811870\n H 4.287406 -0.782178 1.620922\n H 3.972228 -1.182148 -1.433409\n H 5.643704 0.605972 -1.575051\n H 5.910715 0.373499 0.144172\n H 4.021869 2.290579 -1.248801\n H 4.998940 2.621908 0.175574\n H 2.311683 2.106257 0.367868\n H 3.394055 1.496894 1.608689"
  },
  {
    "path": "test/qm7/1180.xyz",
    "content": "19\ncharge = 0\n C 1.020129 -0.070242 0.012071\n C 2.513478 0.069773 0.083495\n C 3.461912 -0.564121 -0.964915\n C 4.514449 -0.369563 0.145083\n C 3.372235 -0.678328 1.133919\n C 4.603465 1.154752 0.231829\n C 3.090278 1.487777 0.185300\n H 0.719758 -1.119009 -0.057834\n H 0.618236 0.452324 -0.861483\n H 0.542987 0.356483 0.899726\n H 3.606311 -0.039516 -1.914133\n H 3.230181 -1.616323 -1.143156\n H 5.449563 -0.928850 0.154604\n H 3.432955 -0.260293 2.143194\n H 3.131055 -1.742561 1.176790\n H 5.156366 1.585350 -0.606416\n H 5.081076 1.489461 1.155749\n H 2.816191 2.099251 -0.678628\n H 2.740886 2.003345 1.083917"
  },
  {
    "path": "test/qm7/1181.xyz",
    "content": "19\ncharge = 0\n C 1.692263 0.050026 0.608407\n C 2.074419 0.355941 -0.819779\n C 3.362712 1.143385 -1.175624\n C 3.240523 0.489450 -2.568027\n C 2.723843 -0.708030 -1.743145\n C 3.982452 -1.110882 -0.970855\n C 4.468734 0.298354 -0.538871\n H 1.395891 0.962271 1.133985\n H 2.507861 -0.404827 1.174114\n H 0.843398 -0.638798 0.643204\n H 1.225926 0.808929 -1.342387\n H 3.423982 2.225039 -1.049959\n H 2.461242 0.946078 -3.180428\n H 4.155305 0.352469 -3.150944\n H 2.135779 -1.508131 -2.194301\n H 4.702375 -1.626509 -1.610258\n H 3.766739 -1.764405 -0.122737\n H 5.452193 0.546437 -0.944161\n H 4.519261 0.416414 0.545766"
  },
  {
    "path": "test/qm7/1182.xyz",
    "content": "19\ncharge = 0\n C 0.787189 0.110121 -0.200327\n C 2.274161 0.158787 0.018404\n C 3.271891 -0.811934 -0.548539\n C 2.900005 -1.671456 -1.736784\n C 2.436389 -0.711801 -2.849207\n C 2.927927 0.693510 -2.453181\n C 3.288921 0.629968 -0.985297\n H 0.319791 -0.596901 0.491082\n H 0.511289 -0.190783 -1.210166\n H 0.339465 1.091167 -0.017383\n H 2.527965 0.462510 1.031103\n H 4.030974 -1.194129 0.124905\n H 2.134929 -2.417716 -1.500857\n H 3.787827 -2.225871 -2.054828\n H 1.349582 -0.727940 -2.944725\n H 2.827349 -1.011698 -3.823989\n H 3.825461 0.958906 -3.019532\n H 2.180763 1.461625 -2.676008\n H 4.060511 1.305055 -0.632152"
  },
  {
    "path": "test/qm7/1183.xyz",
    "content": "19\ncharge = 0\n C 0.983737 0.385979 -1.265073\n C 2.305260 0.507464 -0.560143\n C 3.022147 -0.719981 -0.083737\n C 3.563023 0.067134 -1.243824\n C 4.855725 0.803096 -1.140373\n C 4.977287 2.222807 -1.607193\n C 5.086137 1.900015 -0.147396\n H 0.157530 0.314949 -0.551977\n H 0.958955 -0.510877 -1.889794\n H 0.794229 1.246736 -1.912689\n H 2.390709 1.373830 0.088746\n H 3.565972 -0.658813 0.851672\n H 2.565621 -1.683426 -0.280516\n H 3.403173 -0.385307 -2.219934\n H 5.723573 0.178119 -1.333259\n H 4.068765 2.710282 -1.940731\n H 5.871723 2.522619 -2.139189\n H 4.269116 2.200120 0.497258\n H 6.061309 1.960953 0.319564"
  },
  {
    "path": "test/qm7/1184.xyz",
    "content": "19\ncharge = 0\n C 1.013992 0.361894 -0.149183\n C 2.502361 0.131390 -0.074208\n C 3.042259 -1.086158 -0.761864\n C 3.292000 0.275727 -1.342268\n C 3.113167 0.609001 1.206263\n C 4.403569 0.086258 1.752254\n C 3.111378 -0.252839 2.433327\n H 0.608432 0.020501 -1.104595\n H 0.777423 1.425451 -0.046116\n H 0.495263 -0.174559 0.650570\n H 2.327760 -1.729016 -1.262520\n H 3.882873 -1.614319 -0.329441\n H 2.764296 0.553509 -2.247287\n H 4.296911 0.673222 -1.263878\n H 2.938621 1.667209 1.386434\n H 5.068540 0.791160 2.235759\n H 4.914024 -0.706320 1.219192\n H 2.895504 0.201400 3.392414\n H 2.745828 -1.267009 2.321445"
  },
  {
    "path": "test/qm7/1185.xyz",
    "content": "19\ncharge = 0\n C 0.964235 0.057755 -0.136997\n C 2.467337 0.034129 0.061225\n C 2.983948 -1.055745 1.044830\n C 3.762871 -0.171389 2.020398\n C 4.495004 0.794301 1.062393\n C 3.057003 1.267517 0.761755\n C 2.772986 0.988788 2.254515\n H 0.612468 -0.879588 -0.576796\n H 0.665183 0.869992 -0.805605\n H 0.434185 0.193198 0.809702\n H 2.944600 -0.084202 -0.917575\n H 3.617823 -1.800078 0.556932\n H 2.161840 -1.583899 1.536167\n H 4.276618 -0.664970 2.845554\n H 5.075906 0.365021 0.241000\n H 5.082799 1.544753 1.593780\n H 2.852063 2.237448 0.306725\n H 1.753136 0.745750 2.562362\n H 3.185606 1.763827 2.902524"
  },
  {
    "path": "test/qm7/1186.xyz",
    "content": "19\ncharge = 0\n C 0.530160 -0.204140 -0.201135\n C 2.019956 0.078102 -0.205080\n C 2.928656 -1.184436 -0.155569\n C 3.779939 -0.935968 -1.402213\n C 2.712532 -0.520599 -2.436045\n C 2.567464 0.699091 -1.499029\n C 4.090362 0.572549 -1.282381\n H 0.229320 -0.707042 0.722097\n H 0.239319 -0.849877 -1.034185\n H -0.048793 0.720553 -0.278297\n H 2.249667 0.741524 0.635714\n H 2.347703 -2.107906 -0.232498\n H 3.527874 -1.239193 0.756469\n H 4.553820 -1.667297 -1.636108\n H 1.852495 -1.177792 -2.585592\n H 3.148762 -0.249016 -3.398750\n H 2.107419 1.630583 -1.831441\n H 4.506703 0.940802 -0.340327\n H 4.668662 0.948933 -2.127931"
  },
  {
    "path": "test/qm7/1187.xyz",
    "content": "21\ncharge = 0\n C 0.856344 0.116837 -0.257345\n C 2.353451 0.042378 -0.077273\n C 2.734454 -0.052002 1.380540\n C 3.157935 -0.740502 -1.080434\n C 3.267700 0.760319 -1.051642\n C 2.676784 1.545646 -2.197593\n C 4.554927 1.376870 -0.559663\n H 0.377537 -0.732628 0.239660\n H 0.551809 0.094237 -1.303321\n H 0.449897 1.029561 0.190715\n H 2.220735 -0.898430 1.846927\n H 2.438376 0.850706 1.925035\n H 3.803540 -0.197899 1.532477\n H 2.629700 -1.195627 -1.911676\n H 4.000571 -1.318788 -0.716177\n H 1.796827 1.070254 -2.629990\n H 3.415769 1.652378 -2.997894\n H 2.391229 2.553654 -1.879362\n H 5.048203 0.778027 0.205423\n H 4.380864 2.374818 -0.144095\n H 5.258318 1.486889 -1.390992"
  },
  {
    "path": "test/qm7/1188.xyz",
    "content": "21\ncharge = 0\n C 0.827748 0.280299 -0.219977\n C 2.320934 0.137677 -0.117923\n C 3.124232 -0.752913 -1.034829\n C 2.500267 -1.573985 -2.128815\n C 3.286038 0.745579 -1.105669\n C 2.774195 1.512021 -2.298155\n C 4.562578 1.318593 -0.543945\n H 0.323240 -0.514430 0.337093\n H 0.465775 0.234439 -1.247392\n H 0.497646 1.235259 0.198801\n H 2.675610 0.157026 0.909845\n H 3.954464 -1.260773 -0.549770\n H 2.140956 -2.530738 -1.738976\n H 3.227905 -1.792508 -2.915629\n H 1.651612 -1.078270 -2.600791\n H 1.851390 1.104964 -2.710554\n H 3.518839 1.514560 -3.100514\n H 2.580818 2.555299 -2.028954\n H 4.909064 0.743387 0.318129\n H 4.420917 2.354810 -0.219368\n H 5.361343 1.312224 -1.293008"
  },
  {
    "path": "test/qm7/1189.xyz",
    "content": "21\ncharge = 0\n C 0.853723 0.148457 0.518243\n C 2.241759 -0.215316 0.033821\n C 3.313902 0.833660 0.404713\n C 3.771558 -0.075249 1.558909\n C 3.027138 -1.259771 0.894815\n C 2.242649 -2.172049 1.814444\n C 3.961914 -2.076865 0.016984\n H 0.453025 0.978990 -0.069668\n H 0.859858 0.464479 1.565455\n H 0.157794 -0.689782 0.427508\n H 2.196756 -0.476017 -1.028589\n H 2.944138 1.825937 0.671948\n H 4.077391 0.949925 -0.366307\n H 3.313121 0.208678 2.509244\n H 4.846060 -0.194800 1.716802\n H 1.559227 -1.616234 2.459861\n H 2.923968 -2.734017 2.460945\n H 1.653567 -2.899591 1.247122\n H 4.549822 -1.438801 -0.648404\n H 3.396351 -2.776431 -0.606197\n H 4.660949 -2.658415 0.625752"
  },
  {
    "path": "test/qm7/1190.xyz",
    "content": "19\ncharge = 0\n C 1.313338 0.367823 0.684008\n C 2.518203 -0.167092 -0.069304\n C 2.356069 -1.617259 -0.549235\n C 3.309011 -1.766038 -1.739891\n C 3.365275 -0.385417 -2.356584\n C 2.061983 0.326465 -2.561385\n C 2.875635 0.595998 -1.330057\n H 1.093487 -0.241627 1.564944\n H 0.425777 0.365907 0.044632\n H 1.477213 1.394140 1.022558\n H 3.393189 -0.119071 0.592334\n H 1.322267 -1.782554 -0.867379\n H 2.555954 -2.340433 0.244202\n H 2.983795 -2.540727 -2.440691\n H 4.310252 -2.043654 -1.394012\n H 4.190477 -0.140085 -3.014808\n H 1.136550 -0.232431 -2.477258\n H 2.037991 1.104602 -3.314318\n H 3.335123 1.572863 -1.228166"
  },
  {
    "path": "test/qm7/1191.xyz",
    "content": "21\ncharge = 0\n C 1.177822 0.001307 -0.189672\n C 2.670177 0.034523 0.073004\n C 3.112705 1.160488 1.007688\n C 4.487920 0.732465 1.553022\n C 4.634627 -0.755592 1.184258\n C 3.241525 -1.213520 0.751912\n C 3.240642 -2.468834 -0.097440\n H 0.833032 0.935450 -0.641113\n H 0.625051 -0.138452 0.745035\n H 0.901566 -0.811105 -0.866630\n H 3.195755 0.150693 -0.886584\n H 2.388866 1.243106 1.826076\n H 3.135232 2.132880 0.509953\n H 4.544608 0.885071 2.632927\n H 5.294391 1.324655 1.115280\n H 5.038869 -1.359248 2.000335\n H 5.321126 -0.871030 0.338143\n H 2.638684 -1.396335 1.653963\n H 3.813163 -2.312027 -1.017439\n H 2.228253 -2.768427 -0.380142\n H 3.694264 -3.309070 0.435037"
  },
  {
    "path": "test/qm7/1192.xyz",
    "content": "21\ncharge = 0\n C 0.915340 -0.199361 0.014296\n C 2.421868 -0.112900 0.071401\n C 3.083105 1.008404 0.896469\n C 4.172315 0.007176 1.340712\n C 5.451777 0.107856 0.534238\n C 3.203510 -1.134365 0.925631\n C 3.722896 -2.400622 0.286198\n H 0.486785 0.647717 -0.529327\n H 0.487059 -0.198667 1.021422\n H 0.585135 -1.113522 -0.487960\n H 2.829274 -0.109910 -0.946052\n H 2.444864 1.313988 1.730261\n H 3.415367 1.904078 0.365692\n H 4.417066 0.028021 2.406372\n H 5.986165 1.028910 0.782843\n H 6.124437 -0.730278 0.735935\n H 5.255959 0.124541 -0.541777\n H 2.588401 -1.391735 1.796305\n H 4.349290 -2.184550 -0.583167\n H 2.896103 -3.032198 -0.051883\n H 4.319273 -2.991084 0.987980"
  },
  {
    "path": "test/qm7/1193.xyz",
    "content": "21\ncharge = 0\n C 1.038029 0.060659 0.099816\n C 2.553558 0.017301 -0.060232\n C 3.056827 -1.376360 -0.447293\n C 2.721064 -1.749383 -1.886389\n C 3.240746 -0.702721 -2.864059\n C 2.724790 0.686738 -2.511071\n C 3.060541 1.051286 -1.069803\n H 0.705493 -0.656970 0.854822\n H 0.514871 -0.176772 -0.829225\n H 0.708108 1.054003 0.416084\n H 2.986972 0.266878 0.915646\n H 2.650513 -2.123212 0.243031\n H 4.146809 -1.401748 -0.325205\n H 1.635680 -1.848610 -2.003663\n H 3.142881 -2.731236 -2.122153\n H 2.962328 -0.965192 -3.889294\n H 4.338081 -0.695929 -2.831028\n H 1.639609 0.720404 -2.662422\n H 3.149250 1.432770 -3.189909\n H 2.656880 2.039333 -0.824350\n H 4.150680 1.129162 -0.974193"
  },
  {
    "path": "test/qm7/1194.xyz",
    "content": "21\ncharge = 0\n C 1.046416 -0.231595 0.304708\n C 2.516161 -0.051593 -0.060954\n C 2.627483 0.330431 -1.533325\n C 3.177475 1.022073 0.845044\n C 4.491775 0.417167 1.329242\n C 4.142900 -1.057289 1.487217\n C 3.325420 -1.344027 0.231379\n H 0.499936 0.711342 0.206846\n H 0.936213 -0.573469 1.337994\n H 0.564248 -0.966868 -0.346401\n H 2.038068 1.225075 -1.755273\n H 3.665954 0.534258 -1.810335\n H 2.264697 -0.477275 -2.176247\n H 2.532799 1.220475 1.707700\n H 3.308814 1.972960 0.322194\n H 4.865748 0.881269 2.244854\n H 5.269767 0.531163 0.565812\n H 3.528196 -1.195720 2.383918\n H 5.015144 -1.707276 1.588724\n H 2.676856 -2.218258 0.330874\n H 4.005539 -1.546464 -0.602661"
  },
  {
    "path": "test/qm7/1195.xyz",
    "content": "21\ncharge = 0\n C 1.065651 0.077131 0.018951\n C 2.575693 0.069334 0.024400\n C 3.320337 1.148079 0.835996\n C 4.336367 0.075006 1.303995\n C 4.705536 0.090109 2.772329\n C 5.583107 0.058441 0.435056\n C 3.309166 -0.997996 0.860880\n H 0.673077 0.956315 -0.500413\n H 0.672647 0.091019 1.040176\n H 0.663884 -0.809725 -0.479935\n H 2.945410 0.055470 -1.005331\n H 2.708055 1.506609 1.669231\n H 3.716407 2.012871 0.297265\n H 5.303615 0.973292 3.018765\n H 3.813764 0.102083 3.404641\n H 5.294418 -0.793300 3.039248\n H 6.200596 0.941962 0.623770\n H 5.333858 0.047397 -0.629335\n H 6.191389 -0.826847 0.644279\n H 2.693285 -1.330717 1.702130\n H 3.696148 -1.879123 0.342393"
  },
  {
    "path": "test/qm7/1196.xyz",
    "content": "21\ncharge = 0\n C 0.856226 -0.017396 0.108054\n C 2.366720 0.020193 -0.026430\n C 3.034335 1.211910 0.664510\n C 4.475044 0.758595 0.838937\n C 4.338236 -0.693595 1.303438\n C 5.579811 -1.539295 1.092731\n C 3.085917 -1.212072 0.563794\n H 0.393628 0.878953 -0.314463\n H 0.564369 -0.078946 1.161312\n H 0.430271 -0.883696 -0.405273\n H 2.614429 0.081765 -1.093168\n H 2.574177 1.374323 1.647325\n H 2.928634 2.141521 0.099321\n H 5.050475 1.372817 1.536359\n H 4.994171 0.790016 -0.127274\n H 4.116223 -0.672332 2.377369\n H 6.440751 -1.127725 1.626910\n H 5.837892 -1.587115 0.029985\n H 5.430389 -2.563795 1.444144\n H 2.427019 -1.757225 1.246394\n H 3.364164 -1.917010 -0.225456"
  },
  {
    "path": "test/qm7/1197.xyz",
    "content": "21\ncharge = 0\n C 0.918830 0.193170 0.290813\n C 2.260241 0.216914 -0.425492\n C 3.200467 1.255673 0.122678\n C 4.314179 1.798857 -0.721845\n C 3.149569 2.673037 -0.363827\n C 3.320354 3.823532 0.590514\n C 2.021146 4.230695 1.268176\n H 0.255354 -0.568303 -0.126037\n H 0.414341 1.159718 0.210921\n H 1.046385 -0.024890 1.354842\n H 2.106077 0.407996 -1.493725\n H 2.730472 -0.771244 -0.359753\n H 3.430868 1.140820 1.180047\n H 4.393970 1.439844 -1.741754\n H 5.265799 2.008254 -0.246400\n H 2.440483 2.857488 -1.168485\n H 3.741123 4.682297 0.054439\n H 4.062306 3.547094 1.348474\n H 1.274227 4.538698 0.531144\n H 2.172498 5.066539 1.955398\n H 1.598311 3.398822 1.837663"
  },
  {
    "path": "test/qm7/1198.xyz",
    "content": "21\ncharge = 0\n C 1.834953 -0.842318 0.739763\n C 1.712948 0.238450 -0.324339\n C 2.465512 -0.112678 -1.579928\n C 1.832472 -0.952860 -2.655436\n C 2.178451 0.483152 -2.931453\n C 1.060841 1.479289 -3.104032\n C 3.364447 0.748517 -3.823440\n H 1.284858 -0.576235 1.645560\n H 2.879794 -1.001851 1.020138\n H 1.443275 -1.795286 0.374473\n H 0.656073 0.399997 -0.554504\n H 2.086951 1.188737 0.074723\n H 3.519661 -0.317382 -1.402561\n H 0.782973 -1.200510 -2.532888\n H 2.421233 -1.728744 -3.131446\n H 0.191744 1.241617 -2.489550\n H 0.729449 1.500451 -4.146831\n H 1.390527 2.489826 -2.842223\n H 4.151006 0.005831 -3.669788\n H 3.793015 1.736123 -3.624739\n H 3.076717 0.717774 -4.879280"
  },
  {
    "path": "test/qm7/1199.xyz",
    "content": "21\ncharge = 0\n C 1.248659 0.012891 -0.430180\n C 2.664400 0.086190 0.120286\n C 3.021392 -0.958875 1.163491\n C 2.168543 -1.150925 2.434149\n C 2.506695 -2.651190 2.372126\n C 2.851281 -2.469852 0.880368\n C 3.999755 -3.244134 0.279529\n H 1.080007 0.802164 -1.166472\n H 0.500005 0.136222 0.356209\n H 1.053872 -0.941265 -0.926094\n H 3.376839 0.005803 -0.709674\n H 2.828881 1.079251 0.555354\n H 4.061625 -0.796303 1.472991\n H 1.107473 -0.978371 2.239534\n H 2.453224 -0.593165 3.328188\n H 1.726938 -3.367872 2.636408\n H 3.404708 -2.881340 2.952787\n H 1.943367 -2.626404 0.287539\n H 4.912286 -3.103696 0.866954\n H 4.209465 -2.921094 -0.744522\n H 3.785877 -4.316537 0.248827"
  },
  {
    "path": "test/qm7/1200.xyz",
    "content": "21\ncharge = 0\n C 1.111765 0.338869 -0.408457\n C 2.542544 -0.033879 -0.049361\n C 2.909694 0.235019 1.394086\n C 2.136621 -0.573107 2.405054\n C 4.355438 0.530629 1.677411\n C 3.342770 1.640262 1.721910\n C 3.006451 2.337804 3.010104\n H 0.917846 0.173826 -1.470921\n H 0.915784 1.392877 -0.192869\n H 0.385770 -0.254812 0.151792\n H 3.232105 0.523104 -0.692827\n H 2.712488 -1.095396 -0.269050\n H 1.072282 -0.321577 2.400432\n H 2.506736 -0.419014 3.419325\n H 2.226245 -1.641484 2.183989\n H 5.061524 0.499215 0.855099\n H 4.760176 0.193109 2.625945\n H 3.360606 2.305690 0.861935\n H 3.045312 1.659753 3.864506\n H 2.004399 2.775583 2.979367\n H 3.715235 3.147228 3.206638"
  },
  {
    "path": "test/qm7/1201.xyz",
    "content": "21\ncharge = 0\n C 0.996129 0.538233 -0.426998\n C 2.049071 -0.376383 0.181256\n C 2.711697 -1.251015 -0.849428\n C 3.388412 -2.554270 -0.513523\n C 3.468484 -3.093565 0.887795\n C 2.100537 -2.551985 -1.284176\n C 2.059154 -2.949959 -2.732150\n H 0.528331 1.170614 0.331512\n H 0.208194 -0.043054 -0.913227\n H 1.434418 1.195416 -1.183323\n H 1.585096 -0.996176 0.954125\n H 2.808009 0.227707 0.692456\n H 3.190452 -0.687936 -1.648552\n H 4.270864 -2.765240 -1.112908\n H 4.286030 -2.632131 1.449539\n H 2.545793 -2.919543 1.444416\n H 3.642695 -4.173219 0.876898\n H 1.230655 -2.854974 -0.704229\n H 2.959837 -2.613220 -3.252709\n H 1.198566 -2.509906 -3.244498\n H 1.997574 -4.036074 -2.848486"
  },
  {
    "path": "test/qm7/1203.xyz",
    "content": "21\ncharge = 0\n C 1.239931 0.171242 0.408080\n C 2.703678 -0.139462 0.138238\n C 2.990180 -0.807614 -1.205880\n C 2.539652 0.046333 -2.373290\n C 4.456632 -1.310710 -1.261921\n C 3.974456 -2.716774 -0.860494\n C 2.540988 -2.293914 -1.229134\n H 1.105533 0.563945 1.418627\n H 0.617483 -0.723502 0.319012\n H 0.847724 0.917386 -0.286376\n H 3.086837 -0.784767 0.937298\n H 3.290302 0.786055 0.192218\n H 1.455167 0.184829 -2.379978\n H 2.816927 -0.419513 -3.322570\n H 3.003367 1.037812 -2.339357\n H 5.172292 -0.812524 -0.602884\n H 4.850070 -1.288980 -2.281157\n H 4.089753 -2.906616 0.208043\n H 4.399364 -3.562488 -1.402720\n H 1.737756 -2.583917 -0.547994\n H 2.267000 -2.613334 -2.237660"
  },
  {
    "path": "test/qm7/1204.xyz",
    "content": "21\ncharge = 0\n C 0.802992 -0.124100 -0.015704\n C 2.261863 0.124257 -0.370258\n C 2.903475 1.275061 0.377445\n C 2.992001 1.064324 1.877515\n C 3.747254 2.110494 2.679436\n C 3.994814 2.004244 -0.347412\n C 2.646977 2.645588 -0.176034\n H 0.379453 -0.914838 -0.639448\n H 0.204290 0.778223 -0.167607\n H 0.682429 -0.431299 1.025468\n H 2.339267 0.324558 -1.444348\n H 2.845244 -0.786847 -0.187833\n H 3.455255 0.084569 2.051295\n H 1.973883 0.987810 2.275038\n H 3.698631 1.875158 3.744940\n H 4.803529 2.152839 2.405292\n H 3.325681 3.110480 2.550634\n H 4.820130 2.415036 0.220152\n H 4.269089 1.648161 -1.333752\n H 2.004735 2.725298 -1.045856\n H 2.572297 3.482795 0.506949"
  },
  {
    "path": "test/qm7/1205.xyz",
    "content": "21\ncharge = 0\n C 2.011535 -0.727249 0.487793\n C 2.019936 0.053383 -0.816489\n C 2.349306 1.517462 -0.628638\n C 2.539150 2.413774 -1.867915\n C 3.674758 3.144378 -1.123508\n C 4.897608 3.587861 -1.889981\n C 3.772545 1.921819 -0.188627\n H 2.982945 -0.670647 0.986710\n H 1.784642 -1.783135 0.323177\n H 1.262891 -0.330546 1.179555\n H 2.750546 -0.386899 -1.506114\n H 1.044015 -0.036468 -1.308374\n H 1.616725 1.975415 0.046498\n H 1.688132 2.999570 -2.221772\n H 2.938051 1.833200 -2.706812\n H 3.255915 3.990181 -0.567761\n H 4.654950 4.379192 -2.605248\n H 5.329085 2.753071 -2.450547\n H 5.670851 3.973037 -1.218862\n H 3.964751 2.095882 0.871960\n H 4.510772 1.205106 -0.565845"
  },
  {
    "path": "test/qm7/1206.xyz",
    "content": "21\ncharge = 0\n C 1.667965 1.088671 -0.702996\n C 2.411530 0.494496 0.481746\n C 3.881046 0.896088 0.569354\n C 4.720203 0.401200 -0.581335\n C 6.140094 0.854958 -0.754745\n C 5.108666 1.238086 -1.773091\n C 4.704727 2.675398 -1.943228\n H 0.622241 0.772114 -0.712118\n H 2.117258 0.780647 -1.649880\n H 1.683237 2.181780 -0.669947\n H 2.347105 -0.599373 0.440075\n H 1.910380 0.789609 1.409776\n H 3.959630 1.985523 0.652582\n H 4.297678 0.494182 1.500288\n H 4.549272 -0.648242 -0.810884\n H 6.898230 0.125625 -1.013417\n H 6.486641 1.642208 -0.092788\n H 5.157865 0.687287 -2.708212\n H 4.688354 3.209883 -0.991250\n H 3.712139 2.765904 -2.392707\n H 5.413358 3.196056 -2.593503"
  },
  {
    "path": "test/qm7/1207.xyz",
    "content": "21\ncharge = 0\n C 1.136070 -0.128375 -0.207563\n C 2.632477 0.117856 -0.080441\n C 2.942857 0.856734 1.216863\n C 3.487198 -1.130661 -0.176110\n C 3.107600 -2.436423 0.462803\n C 3.170426 -2.316263 -1.032359\n C 4.258073 -3.007611 -1.804381\n H 0.593971 0.818897 -0.154366\n H 0.763012 -0.760529 0.603237\n H 0.873685 -0.602040 -1.155783\n H 2.929251 0.767778 -0.914866\n H 2.658325 0.250082 2.081816\n H 2.398037 1.802719 1.275608\n H 4.010001 1.077457 1.303322\n H 4.549953 -0.904119 -0.118522\n H 2.131621 -2.523341 0.924886\n H 3.885685 -3.005561 0.958837\n H 2.205646 -2.298020 -1.529883\n H 5.195998 -3.001544 -1.242139\n H 4.443485 -2.515546 -2.763535\n H 4.002038 -4.051367 -2.007925"
  },
  {
    "path": "test/qm7/1208.xyz",
    "content": "21\ncharge = 0\n C 1.791220 -0.742821 0.587759\n C 2.486250 0.287891 -0.291298\n C 3.234452 -0.260537 -1.508164\n C 4.627417 -0.852702 -1.321965\n C 5.615399 -0.014926 -0.472178\n C 5.444908 -1.017121 0.685973\n C 4.812152 -2.009150 -0.308285\n H 1.172978 -0.251983 1.343707\n H 2.494047 -1.389754 1.114695\n H 1.134937 -1.384089 -0.007983\n H 3.160459 0.899844 0.317714\n H 1.723729 0.980792 -0.662587\n H 3.341466 0.559293 -2.228649\n H 2.600650 -1.007931 -2.002934\n H 5.003516 -1.092664 -2.320592\n H 5.347592 1.026142 -0.278362\n H 6.624903 -0.033847 -0.887971\n H 4.730259 -0.664733 1.432851\n H 6.348797 -1.339589 1.205489\n H 3.922142 -2.554913 0.007464\n H 5.542028 -2.736682 -0.670463"
  },
  {
    "path": "test/qm7/1209.xyz",
    "content": "21\ncharge = 0\n C 1.291991 -0.508788 0.990245\n C 2.497210 -0.092368 0.155778\n C 3.294665 0.988989 0.873579\n C 3.411960 -1.247560 -0.248304\n C 3.882997 -2.196570 0.883179\n C 2.943257 -3.293065 0.342852\n C 2.735117 -2.457110 -0.935810\n H 0.651788 0.354418 1.188934\n H 1.596607 -0.915688 1.958773\n H 0.681232 -1.260603 0.485658\n H 2.115186 0.336830 -0.781025\n H 3.715601 0.607260 1.808968\n H 2.665434 1.847404 1.122748\n H 4.124293 1.346854 0.258118\n H 4.235526 -0.821874 -0.829291\n H 3.711713 -1.865141 1.909552\n H 4.937681 -2.461498 0.788856\n H 2.031063 -3.393025 0.934100\n H 3.373881 -4.287261 0.213224\n H 1.705564 -2.315208 -1.272588\n H 3.316733 -2.830795 -1.780766"
  },
  {
    "path": "test/qm7/1210.xyz",
    "content": "21\ncharge = 0\n C 0.721907 0.043599 0.111116\n C 2.230511 0.026255 -0.102038\n C 2.840851 1.391356 0.190558\n C 2.909348 -1.087285 0.681931\n C 2.812142 -1.023568 2.185250\n C 2.908202 -2.448823 0.053775\n C 4.175437 -1.642533 0.101428\n H 0.244896 0.773617 -0.547873\n H 0.468145 0.319120 1.138521\n H 0.280940 -0.935401 -0.092754\n H 2.411460 -0.195769 -1.161947\n H 2.644063 1.703080 1.220103\n H 2.416995 2.155203 -0.466410\n H 3.923810 1.381615 0.043741\n H 3.265260 -0.110327 2.580480\n H 3.333643 -1.870295 2.637633\n H 1.773261 -1.059212 2.524415\n H 2.421237 -2.566278 -0.907837\n H 2.829548 -3.313281 0.702766\n H 4.538805 -1.219389 -0.828390\n H 4.956238 -1.960284 0.782633"
  },
  {
    "path": "test/qm7/1211.xyz",
    "content": "21\ncharge = 0\n C 1.650371 0.649357 1.137923\n C 1.909610 0.114955 -0.263475\n C 2.839705 0.934296 -1.154763\n C 4.328409 0.988381 -0.848068\n C 5.151878 1.356870 -2.057658\n C 4.837184 1.504530 0.465650\n C 4.956769 0.044109 0.133223\n H 2.520996 0.559196 1.789846\n H 0.835400 0.098166 1.613683\n H 1.362758 1.704412 1.111034\n H 2.276569 -0.915401 -0.204647\n H 0.949033 0.051734 -0.785955\n H 2.462353 1.963854 -1.215862\n H 2.743664 0.527783 -2.168783\n H 4.838095 2.323764 -2.464370\n H 5.043506 0.610924 -2.851242\n H 6.212975 1.430186 -1.807297\n H 4.126256 1.800750 1.225071\n H 5.740600 2.103535 0.447942\n H 4.318713 -0.646278 0.671213\n H 5.939955 -0.350323 -0.096553"
  },
  {
    "path": "test/qm7/1212.xyz",
    "content": "21\ncharge = 0\n C 1.661329 -0.560259 -0.499283\n C 2.820708 -0.079896 0.356420\n C 2.873311 -0.755943 1.720568\n C 4.067453 -0.334960 2.573866\n C 5.355555 -1.104714 2.366217\n C 5.410095 -2.595815 2.497738\n C 5.642779 -1.953381 1.163992\n H 1.734475 -1.633693 -0.697135\n H 1.632399 -0.047142 -1.463335\n H 0.703762 -0.384373 -0.000674\n H 3.764531 -0.239232 -0.174582\n H 2.743429 1.003279 0.506602\n H 2.861451 -1.845371 1.592024\n H 1.948634 -0.518741 2.257892\n H 3.803686 -0.411217 3.634609\n H 4.261910 0.728562 2.391890\n H 6.223949 -0.591888 2.768848\n H 4.473761 -3.124578 2.637204\n H 6.251658 -3.038620 3.016027\n H 4.867590 -2.072609 0.417453\n H 6.648134 -1.948169 0.760959"
  },
  {
    "path": "test/qm7/1213.xyz",
    "content": "21\ncharge = 0\n C 2.032745 -0.597444 0.194601\n C 2.761215 0.049546 -0.977665\n C 2.042949 -0.271064 -2.282099\n C 2.890041 1.563434 -0.792786\n C 4.030688 2.062459 0.070017\n C 4.835490 1.205187 1.001240\n C 5.457892 1.739450 -0.252360\n H 2.025657 -1.687149 0.105779\n H 0.991206 -0.260562 0.221858\n H 2.484697 -0.339088 1.153883\n H 3.767929 -0.383703 -1.042209\n H 1.045919 0.181282 -2.295456\n H 1.917816 -1.349315 -2.412441\n H 2.592858 0.112133 -3.145479\n H 1.944096 1.934229 -0.379014\n H 2.989356 2.036888 -1.776844\n H 3.877331 3.077477 0.424158\n H 5.139693 1.629354 1.950411\n H 4.634292 0.142256 1.036818\n H 5.644917 1.031070 -1.052054\n H 6.197804 2.526358 -0.173339"
  },
  {
    "path": "test/qm7/1214.xyz",
    "content": "21\ncharge = 0\n C 0.976304 0.137569 -0.180039\n C 2.501650 0.037882 -0.157277\n C 2.976943 -0.584388 -1.467034\n C 3.101201 1.438113 -0.026778\n C 2.906891 -0.768537 1.068345\n C 2.936583 -2.264273 1.111892\n C 4.215257 -1.482633 1.203836\n H 0.635763 0.742038 -1.025739\n H 0.599625 0.601067 0.736235\n H 0.521734 -0.852902 -0.265882\n H 2.557952 -1.581448 -1.621633\n H 2.656471 0.037487 -2.306935\n H 4.065993 -0.657918 -1.513199\n H 2.806616 2.070571 -0.869272\n H 4.193187 1.394247 -0.000825\n H 2.763301 1.925579 0.892181\n H 2.556215 -0.303078 1.986724\n H 2.568388 -2.758971 2.002279\n H 2.755736 -2.812107 0.195256\n H 4.878405 -1.514471 0.348113\n H 4.726785 -1.439117 2.157551"
  },
  {
    "path": "test/qm7/1215.xyz",
    "content": "21\ncharge = 0\n C 2.600054 0.214774 0.807968\n C 2.439455 0.486064 -0.678376\n C 2.717188 -0.709202 -1.590707\n C 2.380375 -0.359964 -3.035465\n C 4.142397 -1.197697 -1.483406\n C 4.501061 -2.575094 -1.950261\n C 4.541004 -2.245098 -0.489192\n H 2.344234 1.099082 1.396591\n H 3.624596 -0.067021 1.057361\n H 1.944853 -0.598656 1.133755\n H 3.100759 1.310047 -0.975335\n H 1.419844 0.837386 -0.873331\n H 2.062660 -1.534992 -1.275624\n H 3.009504 0.462462 -3.390659\n H 1.337985 -0.045921 -3.135359\n H 2.544728 -1.212074 -3.698739\n H 4.886794 -0.429097 -1.681352\n H 5.438977 -2.720308 -2.471727\n H 3.693884 -3.209129 -2.299834\n H 5.507472 -2.162315 -0.006937\n H 3.763657 -2.661759 0.140619"
  },
  {
    "path": "test/qm7/1216.xyz",
    "content": "23\ncharge = 0\n C 0.888048 -0.849922 -0.019708\n C 2.368235 -0.526228 -0.133826\n C 2.759865 0.003652 -1.504487\n C 4.239149 0.331361 -1.631278\n C 4.629295 0.860969 -3.002063\n C 6.108721 1.189174 -3.130276\n C 6.485990 1.717296 -4.504143\n H 0.633473 -1.228133 0.973142\n H 0.593575 -1.609097 -0.749887\n H 0.275607 0.037250 -0.204268\n H 2.958977 -1.422699 0.087689\n H 2.643414 0.211208 0.629175\n H 2.168740 0.900972 -1.727396\n H 2.484451 -0.733737 -2.269147\n H 4.829534 -0.566277 -1.408167\n H 4.513788 1.068643 -0.866376\n H 4.039289 1.758797 -3.225884\n H 4.354998 0.124078 -3.767604\n H 6.697132 0.291639 -2.906871\n H 6.381578 1.925565 -2.365434\n H 6.253854 0.986673 -5.284223\n H 7.552516 1.944979 -4.569604\n H 5.935869 2.633039 -4.738673"
  },
  {
    "path": "test/qm7/1217.xyz",
    "content": "23\ncharge = 0\n C 3.972060 -0.094454 0.831334\n C 2.767239 -1.030399 0.831109\n C 1.513234 -0.226164 1.160092\n C 2.641364 -1.893092 -0.455638\n C 1.466067 -2.861694 -0.312178\n C 3.910093 -2.727270 -0.641512\n C 2.426202 -1.038388 -1.703678\n H 4.915274 -0.622989 0.685728\n H 4.036940 0.431182 1.787496\n H 3.887248 0.667560 0.051411\n H 2.915137 -1.750156 1.648496\n H 1.645127 0.300666 2.108669\n H 1.312162 0.531563 0.397512\n H 0.625042 -0.852341 1.256224\n H 0.505763 -2.343154 -0.286958\n H 1.554188 -3.455929 0.602642\n H 1.439950 -3.554958 -1.157364\n H 4.780976 -2.108002 -0.864632\n H 4.132014 -3.313015 0.255960\n H 3.786164 -3.426970 -1.472596\n H 1.508007 -0.449825 -1.639894\n H 2.343372 -1.677281 -2.587599\n H 3.258778 -0.351988 -1.874726"
  },
  {
    "path": "test/qm7/1218.xyz",
    "content": "23\ncharge = 0\n C 1.440400 0.491876 1.540032\n C 2.880957 0.477785 1.046008\n C 3.061591 1.464318 -0.099912\n C 3.287403 -0.943589 0.659149\n C 4.730392 -1.154698 0.202667\n C 4.940027 -2.606014 -0.208672\n C 5.740299 -0.751155 1.268618\n H 1.301575 -0.190756 2.382615\n H 0.754172 0.181738 0.745131\n H 1.140613 1.491804 1.864457\n H 3.517827 0.803684 1.877876\n H 2.469307 1.159482 -0.969290\n H 2.731192 2.465152 0.190368\n H 4.103522 1.541616 -0.418447\n H 2.615346 -1.286902 -0.139063\n H 3.098495 -1.605534 1.515192\n H 4.905681 -0.532326 -0.683755\n H 4.785852 -3.277125 0.642682\n H 4.240553 -2.902181 -0.994945\n H 5.954347 -2.771654 -0.581090\n H 5.672757 0.309245 1.521700\n H 6.762205 -0.944585 0.931889\n H 5.580986 -1.323879 2.188481"
  },
  {
    "path": "test/qm7/1219.xyz",
    "content": "23\ncharge = 0\n C 1.953447 0.975788 -0.597433\n C 2.115167 1.437945 0.842424\n C 3.403797 1.017436 1.571808\n C 4.626586 1.573089 0.844354\n C 3.498529 -0.505603 1.639029\n C 3.316242 1.607477 2.990815\n C 4.482857 1.332785 3.927024\n H 1.005366 1.334388 -1.005312\n H 1.949382 -0.113359 -0.681454\n H 2.747454 1.357627 -1.243245\n H 1.262432 1.074730 1.428953\n H 2.053372 2.532660 0.872131\n H 4.696885 1.180380 -0.172426\n H 5.551904 1.301118 1.357017\n H 4.585389 2.664941 0.781192\n H 2.633446 -0.932030 2.156345\n H 3.543037 -0.945710 0.640368\n H 4.398127 -0.825024 2.169775\n H 2.394699 1.234574 3.454283\n H 3.185339 2.692435 2.896854\n H 4.624772 0.264249 4.104241\n H 4.306006 1.800276 4.898617\n H 5.422533 1.735128 3.541729"
  },
  {
    "path": "test/qm7/1220.xyz",
    "content": "23\ncharge = 0\n C 1.724219 0.473354 -0.572333\n C 1.822559 -0.876458 0.121390\n C 2.899196 -1.842300 -0.381792\n C 2.700240 -3.198310 0.289900\n C 4.365448 -1.378393 -0.221491\n C 4.658403 -0.748331 1.134575\n C 4.849696 -0.480042 -1.355237\n H 0.821454 1.001756 -0.255508\n H 1.675920 0.360504 -1.659196\n H 2.572164 1.121646 -0.345035\n H 0.859706 -1.388172 0.012804\n H 1.950203 -0.725628 1.199634\n H 2.731504 -1.984179 -1.458413\n H 1.682060 -3.567833 0.142719\n H 3.389200 -3.945998 -0.111090\n H 2.870250 -3.136114 1.369385\n H 4.967445 -2.294361 -0.283506\n H 4.163467 0.220548 1.242701\n H 4.330816 -1.384011 1.960953\n H 5.731785 -0.580469 1.254534\n H 4.668029 -0.942555 -2.329294\n H 5.925260 -0.301388 -1.268859\n H 4.356947 0.493742 -1.353960"
  },
  {
    "path": "test/qm7/1221.xyz",
    "content": "23\ncharge = 0\n C 2.078081 1.628979 2.050481\n C 2.027446 0.227583 2.637762\n C 2.577736 -0.882922 1.738924\n C 1.792513 -0.974251 0.429678\n C 2.285723 -2.019364 -0.558242\n C 2.611125 -2.219202 2.500969\n C 3.876958 -3.037393 2.291700\n H 1.778482 2.372698 2.792777\n H 1.413326 1.743779 1.191978\n H 3.090990 1.880701 1.721631\n H 0.993972 -0.020454 2.912477\n H 2.596092 0.217660 3.574336\n H 3.614543 -0.613603 1.487565\n H 1.807972 0.001961 -0.063960\n H 0.740596 -1.173566 0.673470\n H 2.199277 -3.032811 -0.159890\n H 1.704498 -1.983115 -1.482853\n H 3.334375 -1.853673 -0.821616\n H 1.733361 -2.816424 2.227066\n H 2.506214 -2.019455 3.572673\n H 4.036761 -3.284553 1.240369\n H 3.840613 -3.975370 2.851821\n H 4.755745 -2.483104 2.633604"
  },
  {
    "path": "test/qm7/1222.xyz",
    "content": "23\ncharge = 0\n C 1.589287 2.333498 0.008547\n C 2.977505 1.934034 -0.464103\n C 2.939923 0.975105 -1.645053\n C 4.298929 0.590545 -2.230617\n C 4.105976 -0.144933 -3.550890\n C 5.133657 -0.227468 -1.244819\n C 6.554759 -0.517260 -1.702326\n H 1.635441 3.023171 0.854641\n H 1.014419 1.458461 0.325130\n H 1.025439 2.824334 -0.789900\n H 3.524076 1.485024 0.370933\n H 3.540433 2.830993 -0.748672\n H 2.336523 1.431120 -2.439832\n H 2.405920 0.059971 -1.354189\n H 4.846998 1.521320 -2.438412\n H 3.574326 -1.089258 -3.392344\n H 3.515149 0.453383 -4.249258\n H 5.055629 -0.375315 -4.037441\n H 4.610651 -1.171744 -1.044895\n H 5.178693 0.301465 -0.288198\n H 6.580045 -1.144515 -2.595905\n H 7.118303 -1.037488 -0.924179\n H 7.089530 0.409057 -1.932827"
  },
  {
    "path": "test/qm7/1223.xyz",
    "content": "23\ncharge = 0\n C 1.372277 -0.759596 1.671482\n C 2.738925 -1.266374 1.238465\n C 3.706672 -0.128681 0.947973\n C 5.126981 -0.508208 0.499438\n C 5.091466 -1.301849 -0.805512\n C 5.836684 -1.327595 1.575983\n C 5.908060 0.784127 0.268999\n H 0.685281 -1.583766 1.877549\n H 0.918854 -0.135346 0.896207\n H 1.445327 -0.153448 2.578995\n H 2.623072 -1.895969 0.350322\n H 3.145975 -1.913985 2.021740\n H 3.789614 0.497352 1.846197\n H 3.266756 0.515439 0.175194\n H 4.587760 -2.263643 -0.684090\n H 6.106169 -1.505511 -1.159568\n H 4.570599 -0.744969 -1.590283\n H 5.859326 -0.789554 2.528498\n H 5.347766 -2.289954 1.744310\n H 6.870995 -1.531819 1.284521\n H 5.433252 1.397642 -0.502161\n H 6.931380 0.572135 -0.053542\n H 5.961298 1.379362 1.185182"
  },
  {
    "path": "test/qm7/1224.xyz",
    "content": "23\ncharge = 0\n C 1.265341 -0.007766 -1.046422\n C 2.549681 0.220401 -0.267466\n C 3.008449 1.670691 -0.283022\n C 4.291245 1.900421 0.501103\n C 4.856306 3.317771 0.429822\n C 6.219831 3.381649 1.104386\n C 3.913979 4.349430 1.036201\n H 0.959455 -1.056285 -1.020670\n H 1.384789 0.277403 -2.095615\n H 0.444528 0.587498 -0.636298\n H 3.345376 -0.413443 -0.675970\n H 2.411774 -0.102084 0.771254\n H 2.204675 2.299882 0.115348\n H 3.156579 1.990373 -1.322793\n H 5.054983 1.202661 0.135436\n H 4.125643 1.638856 1.555227\n H 4.992731 3.567053 -0.631600\n H 6.137172 3.135099 2.168020\n H 6.921947 2.675024 0.653990\n H 6.654626 4.381868 1.030068\n H 2.950030 4.377827 0.524301\n H 4.345391 5.352487 0.982903\n H 3.725978 4.126273 2.091897"
  },
  {
    "path": "test/qm7/1225.xyz",
    "content": "15\ncharge = 0\n C -0.046709 0.026370 -1.385460\n C 0.012111 -1.109639 -0.337875\n C 1.254818 -0.642607 0.426862\n C 1.220598 0.684891 0.454730\n C -0.045335 1.118968 -0.291093\n C -1.243682 0.619944 0.522665\n C -1.209463 -0.707554 0.494800\n H -0.963650 0.015180 -1.978343\n H 0.835514 0.062598 -2.027944\n H 0.029151 -2.135778 -0.700768\n H 1.972837 -1.300813 0.896919\n H 1.904277 1.358907 0.952753\n H -0.081553 2.158938 -0.610615\n H -1.933432 1.257762 1.058550\n H -1.864871 -1.401957 1.002721"
  },
  {
    "path": "test/qm7/1226.xyz",
    "content": "15\ncharge = 0\n C -1.414981 0.829161 0.593581\n C -1.162079 -0.397757 -0.222941\n C -0.239668 -1.422501 0.260372\n C 1.042452 -1.147251 0.551675\n C 1.633714 0.124247 0.201865\n C 0.921823 1.074304 -0.426477\n C -0.525462 0.971597 -0.599663\n H -0.947815 0.880000 1.569292\n H -2.401953 1.268164 0.524240\n H -1.992549 -0.740765 -0.830374\n H -0.615897 -2.435859 0.355799\n H 1.686477 -1.926979 0.942930\n H 2.701042 0.254407 0.342535\n H 1.420366 1.940977 -0.848231\n H -0.950860 1.498554 -1.446813"
  },
  {
    "path": "test/qm7/1227.xyz",
    "content": "17\ncharge = 0\n C -2.672721 0.328263 0.612070\n C -2.456678 0.325151 -0.873220\n C -1.290531 0.205399 0.059996\n C -0.510179 -1.104117 0.132612\n C 0.902179 -0.664690 -0.113050\n C 1.025809 0.657763 -0.097838\n C -0.281166 1.345607 0.160791\n H -3.121509 -0.549884 1.062438\n H -2.951949 1.263870 1.083301\n H -2.586394 1.259558 -1.407571\n H -2.756178 -0.556597 -1.428462\n H -0.860699 -1.836728 -0.602274\n H -0.600688 -1.582234 1.117394\n H 1.719957 -1.362396 -0.252781\n H 1.959020 1.194829 -0.223366\n H -0.488273 2.147052 -0.556449\n H -0.283598 1.809633 1.156411"
  },
  {
    "path": "test/qm7/1228.xyz",
    "content": "17\ncharge = 0\n C 0.281879 1.515349 0.515310\n C 1.204590 0.459457 -0.138956\n C 0.208799 -0.412245 -0.955068\n C -0.775355 0.663526 -1.430788\n C -1.126680 1.115997 -0.008114\n C -1.439367 -0.217215 0.630444\n C -0.644492 -1.126812 0.066834\n H 0.538289 2.524652 0.183541\n H 0.328075 1.503781 1.605258\n H 1.758112 -0.132717 0.591248\n H 1.932758 0.928930 -0.805193\n H 0.674964 -1.035872 -1.717213\n H -1.630746 0.248139 -1.966766\n H -0.302295 1.447723 -2.029207\n H -1.883869 1.892311 0.097190\n H -2.097692 -0.359007 1.478722\n H -0.522270 -2.161806 0.361658"
  },
  {
    "path": "test/qm7/1229.xyz",
    "content": "17\ncharge = 0\n C 0.833184 -1.206469 0.866532\n C 1.129475 -0.401674 -0.354126\n C 0.969450 1.096378 -0.396321\n C -0.242932 1.606202 0.384108\n C -1.469060 0.785151 0.128451\n C -1.403403 -0.505790 -0.190945\n C -0.125044 -1.233351 -0.304268\n H 0.490494 -0.697503 1.759407\n H 1.430560 -2.090944 1.052212\n H 1.920701 -0.787385 -0.989065\n H 0.857561 1.391369 -1.445623\n H 1.876925 1.585277 -0.028643\n H -0.428616 2.652670 0.125227\n H -0.018170 1.609021 1.458222\n H -2.437089 1.267038 0.223519\n H -2.316718 -1.066356 -0.366613\n H -0.145908 -2.147342 -0.886583"
  },
  {
    "path": "test/qm7/1230.xyz",
    "content": "17\ncharge = 0\n C 1.575635 -0.211545 0.519198\n C 0.856533 -1.556395 0.290828\n C -0.235544 -0.805417 -0.504987\n C -1.407123 -0.326004 0.292741\n C -1.368080 0.982968 0.525696\n C -0.163887 1.645414 -0.083172\n C 0.675368 0.455120 -0.546964\n H 2.650145 -0.195952 0.330010\n H 1.395373 0.198911 1.515070\n H 0.531730 -2.104472 1.177644\n H 1.430349 -2.233552 -0.345312\n H -0.539205 -1.269742 -1.448429\n H -2.196370 -0.989128 0.631521\n H -2.121632 1.531603 1.080466\n H 0.378181 2.270277 0.636411\n H -0.454834 2.306604 -0.908879\n H 1.189752 0.624401 -1.493553"
  },
  {
    "path": "test/qm7/1231.xyz",
    "content": "17\ncharge = 0\n C -1.005652 -0.008803 -1.079287\n C -0.644057 1.040470 -0.003773\n C -1.033758 -0.033247 1.037245\n C -0.604469 -1.071334 -0.027637\n C 0.897683 -1.165914 -0.008781\n C 1.597271 -0.035965 0.013557\n C 0.865130 1.274346 0.018967\n H -0.453562 0.000495 -2.021426\n H -2.080084 -0.018459 -1.274358\n H -1.194419 1.983504 -0.000190\n H -2.112987 -0.047076 1.203444\n H -0.506880 -0.045876 1.993674\n H -1.095749 -2.044188 -0.045397\n H 1.380324 -2.137882 -0.013596\n H 2.682567 -0.035566 0.027974\n H 1.166997 1.879560 -0.845560\n H 1.143755 1.859345 0.904944"
  },
  {
    "path": "test/qm7/1232.xyz",
    "content": "17\ncharge = 0\n C 2.099169 -0.198826 -0.056370\n C 0.745384 -0.799337 0.183637\n C -0.396879 -1.428027 -0.556731\n C -1.559144 -0.492492 -0.237528\n C -1.437962 0.735469 0.287319\n C -0.115649 1.449917 0.550153\n C 0.863369 0.632288 -0.238012\n H 2.657228 -0.389828 -0.966800\n H 2.722449 -0.113047 0.827345\n H 0.564897 -0.864007 1.255861\n H -0.638280 -2.444391 -0.225199\n H -0.227356 -1.480909 -1.638778\n H -2.561613 -0.873799 -0.415276\n H -2.348378 1.287064 0.508267\n H 0.108913 1.467886 1.623280\n H -0.188474 2.494205 0.225580\n H 0.649435 0.732123 -1.301348"
  },
  {
    "path": "test/qm7/1233.xyz",
    "content": "15\ncharge = 0\n C 0.983313 -1.370855 0.031507\n C -0.508175 -1.512029 0.020954\n C -1.484843 -0.601448 0.002395\n C -1.411240 0.848514 -0.013850\n C -0.317732 1.623599 -0.014000\n C 1.074776 1.212823 0.002044\n C 1.610497 -0.010304 0.020663\n H 1.386299 -1.939562 -0.820786\n H 1.372200 -1.919337 0.903383\n H -0.831058 -2.551443 0.030395\n H -2.496787 -0.997794 -0.001261\n H -2.371693 1.355124 -0.027521\n H -0.477650 2.697631 -0.027782\n H 1.783906 2.036385 -0.001850\n H 2.698188 -0.049895 0.029910"
  },
  {
    "path": "test/qm7/1234.xyz",
    "content": "17\ncharge = 0\n C -1.402027 0.697382 0.296877\n C -1.477785 -0.766786 -0.112613\n C -0.282326 -1.602564 0.206629\n C 0.993890 -1.217197 0.315956\n C 1.598690 0.090973 0.107825\n C 1.037373 1.252571 -0.245579\n C -0.407209 1.551283 -0.476534\n H -1.166394 0.756052 1.364308\n H -2.396469 1.137402 0.173435\n H -1.692424 -0.840783 -1.187737\n H -2.345995 -1.219282 0.379329\n H -0.486290 -2.657487 0.373344\n H 1.707100 -1.996992 0.570350\n H 2.678153 0.102560 0.234691\n H 1.711207 2.095105 -0.381163\n H -0.620660 1.486881 -1.552524\n H -0.579043 2.602194 -0.218294"
  },
  {
    "path": "test/qm7/1235.xyz",
    "content": "17\ncharge = 0\n C 1.125390 1.169732 -0.328961\n C -0.161648 1.605810 0.364517\n C -1.388086 0.828022 0.000049\n C -1.518499 -0.485542 -0.153301\n C -0.524513 -1.586983 0.021775\n C 0.934251 -1.314811 0.194276\n C 1.627988 -0.192241 0.037593\n H 1.906680 1.899641 -0.096311\n H 0.978309 1.227347 -1.414494\n H -0.339465 2.659730 0.130146\n H -0.009128 1.564153 1.450028\n H -2.288000 1.420827 -0.146352\n H -2.512043 -0.847273 -0.411000\n H -0.627104 -2.277051 -0.829605\n H -0.861039 -2.194814 0.875519\n H 1.504439 -2.204906 0.453137\n H 2.703167 -0.267361 0.182675"
  },
  {
    "path": "test/qm7/1236.xyz",
    "content": "19\ncharge = 0\n C 1.723946 -0.146411 -0.016318\n C 0.814091 -1.251775 0.511297\n C -0.425019 -1.521521 -0.336996\n C -1.533041 -0.525020 -0.147899\n C -1.423936 0.757604 0.189546\n C -0.164322 1.559809 0.351704\n C 0.994506 1.093691 -0.524444\n H 2.343871 -0.540953 -0.829137\n H 2.418917 0.140095 0.780915\n H 0.478990 -1.001739 1.523504\n H 1.398854 -2.172265 0.604979\n H -0.821664 -2.508766 -0.078979\n H -0.151958 -1.592821 -1.399039\n H -2.539282 -0.918719 -0.272269\n H -2.349484 1.309840 0.335812\n H 0.140947 1.583370 1.407086\n H -0.400593 2.599065 0.101318\n H 1.719167 1.906797 -0.632851\n H 0.600002 0.904019 -1.528319"
  },
  {
    "path": "test/qm7/1237.xyz",
    "content": "17\ncharge = 0\n C 0.849203 0.091368 -0.374342\n C 2.195538 0.003548 0.285380\n C 2.720688 -1.290889 0.981816\n C 4.077437 -0.546019 0.851741\n C 3.535176 -0.043669 -0.514318\n C 3.800921 0.676590 1.720411\n C 2.573841 1.035632 1.351698\n H 0.716104 -0.705025 -1.110738\n H 0.725905 1.047809 -0.890592\n H 0.044390 0.004136 0.361295\n H 2.649758 -2.174389 0.340136\n H 2.356487 -1.502934 1.988980\n H 5.034961 -1.054539 0.949096\n H 3.537208 -0.815439 -1.290025\n H 3.926725 0.901560 -0.895390\n H 4.465687 1.117406 2.449782\n H 1.953873 1.852765 1.695371"
  },
  {
    "path": "test/qm7/1238.xyz",
    "content": "17\ncharge = 0\n C 1.320662 0.290517 0.701552\n C 2.601694 -0.126085 0.040536\n C 3.359499 0.865287 -0.786513\n C 3.954225 0.368603 0.508656\n C 4.874785 -0.783227 0.361150\n C 4.248798 -1.847953 -0.136138\n C 2.780743 -1.592472 -0.332577\n H 1.351045 1.342342 0.995857\n H 1.128877 -0.303886 1.599850\n H 0.467875 0.160963 0.027695\n H 2.972375 1.878287 -0.802106\n H 3.832976 0.538832 -1.705916\n H 4.056350 1.060235 1.337340\n H 5.931760 -0.733150 0.595949\n H 4.722810 -2.789153 -0.388712\n H 2.177468 -2.238501 0.318784\n H 2.454957 -1.800238 -1.358306"
  },
  {
    "path": "test/qm7/1239.xyz",
    "content": "17\ncharge = 0\n C 1.044650 -0.151890 -0.194776\n C 2.469737 0.284698 0.025280\n C 3.681685 -0.522993 -0.546566\n C 4.483748 0.796939 -0.367396\n C 3.133707 1.410818 -0.834481\n C 3.045203 0.810543 -2.233485\n C 3.404567 -0.457658 -2.044670\n H 0.823743 -1.054140 0.382498\n H 0.848227 -0.364262 -1.247330\n H 0.347924 0.625006 0.132495\n H 2.638129 0.490670 1.088225\n H 4.006138 -1.468877 -0.113876\n H 5.346932 0.944698 -1.017825\n H 4.726196 1.020850 0.675088\n H 2.891540 2.464536 -0.699500\n H 2.750530 1.319279 -3.140306\n H 3.483743 -1.268236 -2.755065"
  },
  {
    "path": "test/qm7/1240.xyz",
    "content": "17\ncharge = 0\n C 0.931153 -0.070079 -0.560700\n C 2.236141 -0.073740 0.180049\n C 3.445977 0.690554 -0.266982\n C 3.534594 1.147848 -1.713607\n C 3.555557 -0.134130 -2.499022\n C 3.543916 -1.202478 -1.704465\n C 3.469754 -0.826720 -0.273998\n H 0.377343 0.851780 -0.360496\n H 0.304182 -0.909242 -0.247625\n H 1.075015 -0.148325 -1.639422\n H 2.119514 -0.082110 1.260522\n H 3.997649 1.244265 0.482683\n H 4.439700 1.739788 -1.890492\n H 2.690391 1.786745 -2.002301\n H 3.549508 -0.161755 -3.582738\n H 3.555062 -2.231025 -2.046305\n H 4.019133 -1.400245 0.463781"
  },
  {
    "path": "test/qm7/1241.xyz",
    "content": "19\ncharge = 0\n C 0.916746 0.151904 -0.271681\n C 2.404138 -0.017893 -0.146378\n C 3.171717 -0.764648 -1.194090\n C 3.322523 0.732389 -1.054444\n C 4.621805 1.310819 -0.627725\n C 5.557913 1.636475 -1.750745\n C 4.947575 1.522035 0.644305\n H 0.383555 -0.721198 0.114547\n H 0.626037 0.280316 -1.317876\n H 0.568267 1.029330 0.279890\n H 2.760948 -0.159900 0.868508\n H 2.629678 -1.146200 -2.052132\n H 4.006929 -1.375353 -0.872534\n H 2.830468 1.301270 -1.841179\n H 5.764758 0.745862 -2.352602\n H 6.503765 2.038722 -1.385876\n H 5.109369 2.372735 -2.426125\n H 4.261572 1.305936 1.454693\n H 5.917536 1.924279 0.915043"
  },
  {
    "path": "test/qm7/1242.xyz",
    "content": "19\ncharge = 0\n C 0.663164 0.155903 -0.909667\n C 1.955960 -0.092990 -0.186746\n C 2.771340 -1.314088 -0.493879\n C 3.270107 0.042724 -0.894070\n C 4.461916 0.649259 -0.195242\n C 4.471353 2.141930 -0.263675\n C 5.443748 2.875181 -0.787328\n H -0.164718 -0.386395 -0.444210\n H 0.730742 -0.174387 -1.949733\n H 0.406323 1.218948 -0.915858\n H 1.961286 0.216066 0.855577\n H 2.411019 -1.977477 -1.271719\n H 3.277474 -1.816023 0.322959\n H 3.204822 0.278196 -1.952963\n H 5.391246 0.255320 -0.620624\n H 4.440406 0.334558 0.856441\n H 3.592560 2.640232 0.142870\n H 6.333843 2.416399 -1.207812\n H 5.389628 3.957444 -0.813889"
  },
  {
    "path": "test/qm7/1243.xyz",
    "content": "17\ncharge = 0\n C 0.752598 0.556336 -0.342114\n C 2.227630 0.526259 -0.062409\n C 3.087384 -0.565007 -0.631165\n C 3.213720 0.839005 -1.141658\n C 4.461672 1.632379 -0.832378\n C 4.250519 3.071950 -0.875790\n C 4.062601 4.256966 -0.920914\n H 0.203105 -0.086533 0.351071\n H 0.541900 0.205314 -1.355969\n H 0.352707 1.569707 -0.251366\n H 2.510241 0.870110 0.928972\n H 2.614344 -1.300406 -1.271589\n H 3.894086 -0.956967 -0.022022\n H 2.792959 1.035593 -2.122986\n H 5.257973 1.367747 -1.537715\n H 4.830394 1.355285 0.161808\n H 3.898666 5.307662 -0.958876"
  },
  {
    "path": "test/qm7/1244.xyz",
    "content": "17\ncharge = 0\n C 1.024072 0.022288 0.114402\n C 2.348062 0.022518 0.097825\n C 3.312138 -1.152649 0.137887\n C 4.623269 -0.359681 0.086367\n C 4.318741 0.683325 -1.010380\n C 3.286799 1.189661 0.034348\n C 4.345003 0.776621 1.093758\n H 0.457241 -0.901375 0.162451\n H 0.459386 0.947620 0.080434\n H 3.189485 -1.822661 -0.717559\n H 3.211564 -1.744228 1.052033\n H 5.553167 -0.926825 0.099907\n H 3.942196 0.331167 -1.973632\n H 5.136649 1.391974 -1.151148\n H 2.853693 2.187787 -0.004504\n H 3.992955 0.511503 2.093472\n H 5.165380 1.494044 1.150848"
  },
  {
    "path": "test/qm7/1245.xyz",
    "content": "17\ncharge = 0\n C 1.196979 -0.026711 0.191880\n C 2.648751 -0.310725 0.129804\n C 3.335164 -1.346463 -0.355209\n C 4.789117 -0.971086 -0.083858\n C 4.776354 0.522210 -0.515094\n C 3.756605 0.606976 0.655859\n C 4.670637 -0.429855 1.368413\n H 0.615040 -0.837290 -0.250504\n H 0.950533 0.899668 -0.338547\n H 0.862698 0.108646 1.226384\n H 2.976737 -2.248841 -0.831455\n H 5.574539 -1.661208 -0.388613\n H 4.412004 0.752457 -1.517949\n H 5.715192 1.042642 -0.305351\n H 3.468850 1.551820 1.117303\n H 4.208289 -1.082153 2.111532\n H 5.600020 0.005425 1.746616"
  },
  {
    "path": "test/qm7/1246.xyz",
    "content": "17\ncharge = 0\n C 1.537529 0.042942 1.183778\n C 2.304970 0.011829 0.103238\n C 2.833560 -1.230182 -0.571399\n C 4.148647 -0.792492 -1.177577\n C 5.083639 -0.036653 -0.283323\n C 4.171113 0.713696 -1.204989\n C 2.869990 1.212163 -0.615849\n H 1.192785 -0.868550 1.660295\n H 1.220374 0.981039 1.626633\n H 2.149986 -1.538282 -1.372724\n H 2.921601 -2.069816 0.122883\n H 4.567390 -1.368409 -1.993722\n H 6.137272 -0.056905 -0.532535\n H 4.871981 -0.014125 0.781043\n H 4.606399 1.246801 -2.041316\n H 2.195471 1.511152 -1.428222\n H 2.983402 2.073500 0.047476"
  },
  {
    "path": "test/qm7/1247.xyz",
    "content": "17\ncharge = 0\n C 0.895102 0.053169 -0.273249\n C 2.333536 0.071672 0.102509\n C 3.103735 1.140606 0.313909\n C 4.515240 0.774199 0.581024\n C 5.212906 0.073288 -0.554798\n C 4.544875 -0.735260 0.512755\n C 3.123233 -1.203863 0.274925\n H 0.478467 1.060837 -0.314988\n H 0.308718 -0.531596 0.444037\n H 0.746525 -0.415519 -1.252068\n H 2.760070 2.167764 0.255447\n H 5.106641 1.333227 1.296601\n H 6.296825 0.075426 -0.559706\n H 4.749250 0.131117 -1.533550\n H 5.179361 -1.302199 1.182094\n H 2.742080 -1.781336 1.126756\n H 3.035826 -1.856534 -0.602186"
  },
  {
    "path": "test/qm7/1248.xyz",
    "content": "19\ncharge = 0\n C 0.744935 -0.071455 0.185899\n C 2.250867 0.058803 0.034339\n C 2.948012 1.123241 0.914440\n C 4.053794 0.104450 1.239092\n C 3.107312 -1.014271 0.772975\n C 2.610309 0.100933 -1.418941\n C 3.257752 1.053450 -2.075194\n H 0.470042 -0.175896 1.238839\n H 0.369417 -0.949208 -0.349057\n H 0.233853 0.807448 -0.216692\n H 2.336539 1.345509 1.792286\n H 3.235465 2.068649 0.452465\n H 4.413710 0.061754 2.267738\n H 4.910448 0.211570 0.572025\n H 2.548211 -1.451067 1.604541\n H 3.526784 -1.820415 0.167516\n H 2.282138 -0.777674 -1.975743\n H 3.612609 1.955725 -1.589660\n H 3.456092 0.963445 -3.136967"
  },
  {
    "path": "test/qm7/1249.xyz",
    "content": "17\ncharge = 0\n C 0.946417 -0.059572 0.121463\n C 2.461707 -0.059475 0.009306\n C 3.235993 1.014822 0.832635\n C 4.261501 -0.059504 1.229153\n C 3.236110 -1.133857 0.832439\n C 2.878457 -0.059269 -1.384115\n C 3.218845 -0.059265 -2.536860\n H 0.648297 -0.059686 1.172745\n H 0.520318 -0.943259 -0.359186\n H 0.520214 0.824151 -0.359026\n H 2.631040 1.334955 1.684326\n H 3.588389 1.892876 0.291743\n H 4.618968 -0.059583 2.259213\n H 5.121686 -0.059406 0.558143\n H 2.631228 -1.454206 1.684102\n H 3.588596 -2.011778 0.291390\n H 3.519955 -0.059235 -3.557471"
  },
  {
    "path": "test/qm7/1250.xyz",
    "content": "19\ncharge = 0\n C 1.140264 -0.168854 0.231256\n C 2.612844 -0.085613 -0.051698\n C 3.254706 -0.713806 -1.256302\n C 2.473015 -1.481105 -2.286398\n C 3.152974 0.779127 -1.171416\n C 4.313383 1.663745 -0.951371\n C 5.594209 1.316929 -0.986769\n H 0.885643 -1.107263 0.732749\n H 0.543555 -0.109859 -0.680890\n H 0.823045 0.650075 0.882602\n H 3.238606 -0.090920 0.836287\n H 4.244468 -1.118586 -1.069395\n H 1.503089 -1.022679 -2.487548\n H 2.292997 -2.510589 -1.963952\n H 3.017356 -1.519439 -3.233637\n H 2.372378 1.218872 -1.789228\n H 4.065257 2.699201 -0.722178\n H 5.911263 0.306710 -1.223115\n H 6.375628 2.038754 -0.780797"
  },
  {
    "path": "test/qm7/1251.xyz",
    "content": "17\ncharge = 0\n C 0.950816 0.164689 -0.046518\n C 2.449370 0.075981 -0.078733\n C 3.203781 -0.700324 -1.111693\n C 2.535952 -1.466232 -2.217136\n C 3.236113 0.813444 -1.142014\n C 4.428893 1.525921 -0.806209\n C 5.434564 2.118368 -0.516767\n H 0.517429 -0.697395 0.468310\n H 0.519196 0.203227 -1.048212\n H 0.629803 1.064735 0.483798\n H 2.918930 0.092591 0.899486\n H 4.124245 -1.147869 -0.750971\n H 1.646663 -0.956520 -2.592018\n H 2.230159 -2.459752 -1.877329\n H 3.218222 -1.598548 -3.060559\n H 2.636209 1.271222 -1.924051\n H 6.323853 2.643842 -0.262194"
  },
  {
    "path": "test/qm7/1252.xyz",
    "content": "19\ncharge = 0\n C 0.807026 -0.222820 0.202106\n C 2.309857 -0.121683 0.100290\n C 3.017068 1.113056 0.693382\n C 4.152418 0.193814 1.218094\n C 3.181390 -1.000698 1.019105\n C 5.345730 0.150236 0.333152\n C 6.599913 0.309597 0.734814\n H 0.313871 0.541236 -0.405739\n H 0.477834 -0.088914 1.237136\n H 0.449157 -1.199044 -0.137562\n H 2.617892 -0.258231 -0.941251\n H 2.443518 1.537086 1.522061\n H 3.300881 1.920249 0.015165\n H 4.468329 0.377004 2.247542\n H 2.659312 -1.238769 1.949821\n H 3.599511 -1.921335 0.607168\n H 5.152660 -0.027827 -0.724875\n H 6.840198 0.489060 1.778481\n H 7.429935 0.266873 0.039109"
  },
  {
    "path": "test/qm7/1253.xyz",
    "content": "17\ncharge = 0\n C 0.840076 -0.068833 0.045676\n C 2.348947 -0.068373 0.034579\n C 3.102268 1.021411 0.821690\n C 4.149330 -0.044468 1.247895\n C 3.103038 -1.126658 0.862876\n C 5.341869 -0.059812 0.427019\n C 6.326055 -0.072683 -0.262686\n H 0.438068 0.803372 -0.477575\n H 0.457312 -0.048700 1.070707\n H 0.438991 -0.961528 -0.442563\n H 2.719020 -0.087977 -0.994837\n H 2.526194 1.355770 1.688420\n H 3.472141 1.890568 0.277890\n H 4.438242 -0.024165 2.301263\n H 2.527177 -1.427972 1.741788\n H 3.473548 -2.015770 0.352809\n H 7.199735 -0.083581 -0.869941"
  },
  {
    "path": "test/qm7/1254.xyz",
    "content": "19\ncharge = 0\n C 1.036468 -0.142491 0.157949\n C 2.528315 0.077438 0.195965\n C 3.118378 1.230773 1.029644\n C 4.297674 0.309362 1.383435\n C 3.411178 -0.903227 1.015254\n C 4.016858 -2.068039 0.328481\n C 3.877664 -3.336281 0.694174\n H 0.528119 0.667378 -0.373199\n H 0.623898 -0.187619 1.170230\n H 0.787665 -1.080017 -0.347238\n H 2.927863 0.130866 -0.823537\n H 2.495959 1.435943 1.905320\n H 3.331911 2.174478 0.524932\n H 4.705085 0.346246 2.394733\n H 5.119750 0.419580 0.671226\n H 2.852719 -1.235693 1.897531\n H 4.617270 -1.836373 -0.551685\n H 3.290429 -3.611658 1.565152\n H 4.344266 -4.143487 0.141253"
  },
  {
    "path": "test/qm7/1255.xyz",
    "content": "17\ncharge = 0\n C 1.007449 -0.017770 -0.107184\n C 2.512174 0.032618 -0.030775\n C 3.205704 1.093346 0.845933\n C 4.263989 0.042000 1.220338\n C 3.255550 -1.053483 0.796415\n C 3.729489 -2.245113 0.132781\n C 4.131446 -3.221749 -0.441406\n H 0.609455 0.857713 -0.627838\n H 0.565482 -0.039828 0.893416\n H 0.668883 -0.907527 -0.644824\n H 2.946486 0.050891 -1.034909\n H 2.582387 1.357935 1.704801\n H 3.544080 2.010873 0.363315\n H 4.628893 0.011286 2.247122\n H 5.115689 0.063049 0.538842\n H 2.634731 -1.332474 1.655280\n H 4.486533 -4.089157 -0.945186"
  },
  {
    "path": "test/qm7/1256.xyz",
    "content": "17\ncharge = 0\n C 1.383570 0.039942 0.717343\n C 2.444096 -0.124546 -0.065166\n C 2.883210 -1.416486 -0.710599\n C 4.414170 -1.314545 -0.784496\n C 4.701745 0.171108 -0.842749\n C 3.917811 0.981717 -1.816242\n C 3.460015 0.901599 -0.379514\n H 0.721917 -0.786045 0.953029\n H 1.143233 1.005368 1.148570\n H 2.455639 -1.488760 -1.716308\n H 2.538487 -2.292473 -0.159753\n H 4.831909 -1.864008 -1.632473\n H 4.860039 -1.727169 0.125385\n H 5.683638 0.524889 -0.552471\n H 3.332265 0.482435 -2.579664\n H 4.341322 1.928409 -2.128149\n H 3.513435 1.796854 0.227059"
  },
  {
    "path": "test/qm7/1257.xyz",
    "content": "15\ncharge = 0\n C 1.023371 -0.107950 0.019143\n C 2.344146 0.063567 0.091760\n C 3.085796 1.287098 -0.212501\n C 4.385674 1.141343 0.072959\n C 4.683641 -0.231657 0.549601\n C 4.426999 -1.313147 -0.463195\n C 3.352480 -0.944108 0.526329\n H 0.372334 0.692168 -0.313762\n H 0.557408 -1.048500 0.288437\n H 2.625441 2.171402 -0.635251\n H 5.147384 1.899719 -0.061636\n H 5.417763 -0.401290 1.327776\n H 4.911500 -2.270507 -0.311106\n H 4.302139 -1.014841 -1.497295\n H 3.087324 -1.675188 1.278931"
  },
  {
    "path": "test/qm7/1258.xyz",
    "content": "17\ncharge = 0\n C 1.135615 -0.080800 -0.082879\n C 2.591171 0.207261 0.017945\n C 3.219289 1.342880 -0.293083\n C 4.698823 1.276707 -0.037252\n C 4.922506 -0.165335 0.379707\n C 4.560304 -1.243399 -0.591671\n C 3.567476 -0.826095 0.460874\n H 0.577337 0.789268 -0.431751\n H 0.728722 -0.379528 0.888990\n H 0.946185 -0.912280 -0.769915\n H 2.732861 2.220202 -0.705366\n H 4.995550 1.970059 0.759090\n H 5.288444 1.550006 -0.920202\n H 5.686718 -0.388935 1.113202\n H 5.053006 -2.200675 -0.466841\n H 4.341777 -0.969151 -1.618105\n H 3.302817 -1.526485 1.245436"
  },
  {
    "path": "test/qm7/1259.xyz",
    "content": "17\ncharge = 0\n C 0.871790 0.116488 -0.075656\n C 2.378741 -0.039071 0.095935\n C 3.039396 1.240508 0.542552\n C 3.574713 1.138569 1.757497\n C 3.456815 -0.238409 2.291955\n C 4.183782 -1.283893 1.486464\n C 2.741113 -1.013792 1.207345\n H 0.636459 0.871918 -0.829488\n H 0.409023 0.425060 0.865234\n H 0.414719 -0.826096 -0.389660\n H 2.803086 -0.372278 -0.860476\n H 3.063973 2.129041 -0.078461\n H 4.078026 1.938298 2.288573\n H 3.283882 -0.411973 3.347336\n H 4.420975 -2.220484 1.977732\n H 4.926792 -0.935234 0.777662\n H 2.024724 -1.784441 1.467176"
  },
  {
    "path": "test/qm7/1260.xyz",
    "content": "15\ncharge = 0\n C 1.031807 0.067648 0.301216\n C 2.331131 0.066179 0.023874\n C 3.163956 -1.166415 -0.266249\n C 4.531432 -0.607959 -0.507534\n C 4.550815 0.722030 -0.390421\n C 3.228201 1.244528 -0.060174\n C 2.913428 2.530186 0.124519\n H 0.461442 -0.853528 0.338942\n H 0.492516 0.986808 0.500042\n H 2.787196 -1.716311 -1.136277\n H 3.152286 -1.871813 0.572542\n H 5.387514 -1.226792 -0.746843\n H 5.420925 1.354114 -0.518684\n H 3.664491 3.305799 0.034869\n H 1.905672 2.844344 0.368567"
  },
  {
    "path": "test/qm7/1261.xyz",
    "content": "17\ncharge = 0\n C 1.059743 0.058824 0.387353\n C 2.367908 0.069275 0.145461\n C 3.220367 1.306623 0.001062\n C 4.416612 0.836212 -0.826310\n C 4.637410 -0.595370 -0.337780\n C 3.243641 -1.106054 -0.063464\n C 2.881591 -2.386110 -0.046347\n H 0.501310 0.980821 0.502290\n H 0.501470 -0.866194 0.477134\n H 3.563357 1.627345 0.992772\n H 2.677894 2.144287 -0.440360\n H 5.296698 1.470965 -0.708819\n H 4.151082 0.827514 -1.887816\n H 5.207824 -0.579536 0.599429\n H 5.186931 -1.223827 -1.040548\n H 3.598966 -3.176435 -0.235813\n H 1.860407 -2.689640 0.154748"
  },
  {
    "path": "test/qm7/1262.xyz",
    "content": "15\ncharge = 0\n C 1.038977 0.093496 0.020852\n C 2.524901 0.076630 0.022481\n C 3.372367 1.125308 0.025719\n C 4.757158 0.642507 0.026228\n C 4.753847 -0.702079 0.023299\n C 3.355698 -1.143163 0.020753\n C 2.918126 -2.404748 0.017501\n H 0.664290 1.118162 0.022621\n H 0.627196 -0.413633 0.899294\n H 0.629167 -0.409875 -0.860666\n H 3.085241 2.169328 0.027669\n H 5.629741 1.282227 0.028603\n H 5.606646 -1.365751 0.022816\n H 3.608783 -3.240680 0.016457\n H 1.859153 -2.639020 0.015793"
  },
  {
    "path": "test/qm7/1263.xyz",
    "content": "17\ncharge = 0\n C 1.072664 0.103308 0.070589\n C 2.558972 0.018204 0.072869\n C 3.315345 -1.092437 0.076473\n C 4.758934 -0.719050 0.077648\n C 4.722900 0.771607 0.074185\n C 3.447632 1.195068 0.071425\n C 2.958926 2.601308 0.067518\n H 0.621322 -0.889707 0.072214\n H 0.705248 0.641426 -0.809004\n H 0.702783 0.645419 0.946689\n H 2.951666 -2.112034 0.078295\n H 5.288711 -1.120162 -0.796731\n H 5.286249 -1.116153 0.955340\n H 5.604005 1.400494 0.073984\n H 3.790469 3.307232 0.067083\n H 2.337284 2.810035 0.944013\n H 2.339772 2.806021 -0.811680"
  },
  {
    "path": "test/qm7/1264.xyz",
    "content": "17\ncharge = 0\n C 1.085259 -0.039432 0.140697\n C 2.566399 -0.074724 0.011516\n C 3.335480 -1.160759 -0.135895\n C 4.792485 -0.840595 -0.235793\n C 4.837858 0.694702 -0.125521\n C 3.397284 1.129850 0.031422\n C 2.958272 2.381860 0.164147\n H 0.659300 -1.042654 0.101430\n H 0.636897 0.556442 -0.660219\n H 0.786031 0.424764 1.085446\n H 2.955277 -2.175848 -0.179849\n H 5.218232 -1.201269 -1.178603\n H 5.365465 -1.330317 0.559289\n H 5.284314 1.149687 -1.012574\n H 5.435472 1.020565 0.728775\n H 3.639019 3.225519 0.169732\n H 1.902366 2.601720 0.271502"
  },
  {
    "path": "test/qm7/1265.xyz",
    "content": "17\ncharge = 0\n C 0.912753 0.043590 0.024030\n C 2.437908 0.038131 -0.055760\n C 3.009146 1.195067 -0.816755\n C 3.791296 0.735341 -1.803311\n C 3.794959 -0.723770 -1.772250\n C 3.014420 -1.158296 -0.767735\n C 2.731411 -2.560708 -0.368577\n H 0.552515 0.940952 0.531727\n H 0.543228 -0.824043 0.575765\n H 0.479415 0.022616 -0.978451\n H 2.838415 0.055817 0.970195\n H 2.798499 2.230101 -0.581776\n H 4.341245 1.336754 -2.516310\n H 4.348655 -1.354273 -2.457908\n H 3.255568 -3.266837 -1.014553\n H 1.660665 -2.786758 -0.422692\n H 3.040112 -2.755595 0.664069"
  },
  {
    "path": "test/qm7/1266.xyz",
    "content": "17\ncharge = 0\n C 0.857127 -0.120913 -0.165898\n C 2.372121 -0.053946 0.012335\n C 3.084865 -1.279615 -0.486155\n C 4.003803 -1.003135 -1.403419\n C 4.095760 0.465157 -1.686661\n C 3.036799 1.060607 -0.782329\n C 2.731142 2.347758 -0.699562\n H 0.435376 -0.957359 0.397872\n H 0.599279 -0.253551 -1.219154\n H 0.380933 0.796416 0.186757\n H 2.578194 0.085418 1.082930\n H 2.848397 -2.273522 -0.122478\n H 4.630362 -1.736915 -1.896958\n H 3.910462 0.696184 -2.742277\n H 5.092028 0.863293 -1.458796\n H 3.241190 3.093466 -1.299999\n H 1.959449 2.707687 -0.027410"
  },
  {
    "path": "test/qm7/1267.xyz",
    "content": "19\ncharge = 0\n C 1.066897 -0.040009 -0.014749\n C 2.583556 -0.096893 -0.113525\n C 3.040681 -1.330067 -0.922952\n C 3.391371 -0.763067 -2.264715\n C 3.432010 0.563726 -2.246465\n C 3.145055 1.126082 -0.883044\n C 4.392814 1.729969 -0.243860\n H 0.669683 -0.914707 0.507176\n H 0.618577 -0.012799 -1.012798\n H 0.736843 0.851783 0.525048\n H 3.000329 -0.122727 0.897808\n H 2.252163 -2.088595 -0.980072\n H 3.908614 -1.827835 -0.473394\n H 3.607365 -1.380341 -3.129778\n H 3.687740 1.190350 -3.094433\n H 2.380899 1.912262 -0.939260\n H 5.176510 0.975060 -0.136256\n H 4.169556 2.133515 0.747633\n H 4.797038 2.542884 -0.852965"
  },
  {
    "path": "test/qm7/1268.xyz",
    "content": "17\ncharge = 0\n C 1.010503 0.070174 0.263963\n C 2.512780 -0.010492 0.021067\n C 2.902970 -1.245242 -0.822434\n C 3.430789 -0.669493 -2.098045\n C 3.493135 0.663911 -2.059258\n C 3.018124 1.176396 -0.783966\n C 3.017621 2.451299 -0.393460\n H 0.659326 -0.794317 0.833918\n H 0.470154 0.094368 -0.686409\n H 0.749011 0.973545 0.819109\n H 3.021580 -0.036413 0.988979\n H 2.045858 -1.905971 -0.996854\n H 3.662968 -1.860261 -0.326813\n H 3.733057 -1.281949 -2.939708\n H 3.854653 1.301502 -2.857320\n H 3.384893 3.238317 -1.042225\n H 2.655071 2.748237 0.584346"
  },
  {
    "path": "test/qm7/1269.xyz",
    "content": "19\ncharge = 0\n C 1.077409 0.100310 -0.045941\n C 2.601970 0.047121 0.032467\n C 3.129883 -1.245181 0.682344\n C 3.452148 -0.878522 2.140427\n C 3.602392 0.611539 2.079630\n C 3.158541 1.126053 0.934794\n C 3.132252 2.562194 0.546894\n H 0.694093 -0.687790 -0.699290\n H 0.726403 1.056884 -0.441170\n H 0.633746 -0.034536 0.944710\n H 2.995993 0.157585 -0.985469\n H 4.050062 -1.553648 0.179829\n H 2.421691 -2.072674 0.596624\n H 4.352100 -1.382881 2.504874\n H 2.644941 -1.162480 2.828049\n H 4.000586 1.199396 2.900459\n H 3.561097 3.195942 1.324816\n H 2.110374 2.906055 0.356024\n H 3.695027 2.727923 -0.378261"
  },
  {
    "path": "test/qm7/1270.xyz",
    "content": "19\ncharge = 0\n C 0.957528 0.007880 -0.120692\n C 2.470256 -0.005577 -0.022356\n C 3.075465 1.124565 0.813702\n C 4.489912 0.635448 1.104574\n C 4.296206 -0.855209 1.392301\n C 3.077923 -1.253446 0.586900\n C 2.611318 -2.488794 0.461321\n H 0.603915 0.949222 -0.549334\n H 0.504957 -0.108306 0.867759\n H 0.587323 -0.800821 -0.754558\n H 2.884508 0.087861 -1.037643\n H 2.513080 1.224744 1.750084\n H 3.042835 2.091311 0.306078\n H 4.973761 1.169386 1.924544\n H 5.114202 0.769193 0.215084\n H 4.088760 -1.007381 2.457375\n H 5.172459 -1.461552 1.152270\n H 3.111578 -3.332287 0.925469\n H 1.714424 -2.707425 -0.107399"
  },
  {
    "path": "test/qm7/1271.xyz",
    "content": "15\ncharge = 0\n C 1.041117 0.080206 0.114883\n C 2.538198 0.105026 0.018525\n C 3.238166 1.306227 -0.018042\n C 4.623304 1.324527 -0.107283\n C 5.333022 0.135410 -0.161582\n C 4.646936 -1.070789 -0.125938\n C 3.264217 -1.083054 -0.036808\n H 0.629251 1.089628 0.149281\n H 0.712167 -0.447565 1.013882\n H 0.598910 -0.433904 -0.742499\n H 2.690007 2.242085 0.024030\n H 5.148985 2.272679 -0.134410\n H 6.414764 0.147020 -0.231290\n H 5.192672 -2.007041 -0.167836\n H 2.736362 -2.031446 -0.009523"
  },
  {
    "path": "test/qm7/1272.xyz",
    "content": "19\ncharge = 0\n C 0.973728 -0.010832 0.131631\n C 2.302154 -0.031336 0.110305\n C 3.096328 -1.304006 0.099710\n C 4.070661 -1.337944 -1.078917\n C 4.948551 -0.094534 -1.106454\n C 4.108679 1.175002 -1.126752\n C 3.134443 1.215411 0.051752\n H 0.393520 -0.927335 0.161179\n H 0.421518 0.923257 0.125953\n H 2.429654 -2.169746 0.079902\n H 3.676279 -1.366353 1.031177\n H 3.498377 -1.398014 -2.012079\n H 4.686637 -2.240769 -1.027578\n H 5.615001 -0.121128 -1.973843\n H 5.593326 -0.087381 -0.218229\n H 3.537936 1.216801 -2.061853\n H 4.751704 2.060086 -1.109445\n H 2.494243 2.099535 -0.001365\n H 3.716551 1.295588 0.980507"
  },
  {
    "path": "test/qm7/1273.xyz",
    "content": "15\ncharge = 0\n C 0.853545 0.043907 -0.165737\n C 2.169308 0.049726 0.095762\n C 2.922546 1.288602 0.245182\n C 4.230190 1.303407 0.505130\n C 5.039417 0.062419 0.666338\n C 4.240673 -1.185681 0.507769\n C 2.932953 -1.182442 0.247802\n H 0.297311 0.967453 -0.276492\n H 0.305111 -0.884524 -0.274528\n H 2.377420 2.221334 0.136567\n H 4.749064 2.251678 0.608028\n H 5.535385 0.065549 1.648664\n H 5.873527 0.065171 -0.051439\n H 4.767516 -2.129327 0.612673\n H 2.395704 -2.119960 0.141170"
  },
  {
    "path": "test/qm7/1274.xyz",
    "content": "15\ncharge = 0\n C 0.810787 0.017257 0.005746\n C 2.148869 0.058437 0.007453\n C 2.903201 1.373325 -0.002436\n C 4.393467 1.258341 0.001537\n C 5.020591 0.081923 0.012504\n C 4.269902 -1.161929 0.021303\n C 2.928268 -1.165983 0.018884\n H 0.209392 0.919613 -0.002665\n H 0.282277 -0.929077 0.012778\n H 2.595251 1.977950 0.859864\n H 2.598795 1.962818 -0.876406\n H 4.959955 2.184072 -0.005027\n H 6.104082 0.037880 0.015004\n H 4.815482 -2.098999 0.030024\n H 2.380672 -2.103117 0.025637"
  },
  {
    "path": "test/qm7/1275.xyz",
    "content": "15\ncharge = 0\n C 0.977898 0.123254 -0.318057\n C 2.266409 0.105686 0.026633\n C 3.131956 -1.115081 0.252519\n C 4.488996 -0.553818 0.618435\n C 5.591456 -1.245720 0.910383\n C 4.361562 0.892589 0.591042\n C 3.112131 1.263330 0.258359\n H 0.416538 -0.790923 -0.472532\n H 0.448780 1.059256 -0.455263\n H 3.187369 -1.734911 -0.646326\n H 2.732407 -1.743081 1.053238\n H 5.601698 -2.329509 0.908107\n H 6.517782 -0.741593 1.160714\n H 5.181325 1.564802 0.813584\n H 2.759183 2.283519 0.168646"
  },
  {
    "path": "test/qm7/1276.xyz",
    "content": "17\ncharge = 0\n C 1.014300 0.107156 0.492772\n C 2.189797 0.047763 -0.122055\n C 2.935139 1.262079 -0.581690\n C 4.309388 1.339113 0.084642\n C 5.006102 0.014815 0.071084\n C 4.381927 -1.135765 -0.155898\n C 2.904144 -1.245320 -0.387238\n H 0.517168 1.055401 0.668413\n H 0.506881 -0.787974 0.837042\n H 2.356540 2.167575 -0.386316\n H 3.083933 1.195636 -1.667085\n H 4.204006 1.687879 1.119969\n H 4.927635 2.088403 -0.420947\n H 6.076628 0.011196 0.256686\n H 4.950644 -2.061336 -0.170678\n H 2.484272 -2.042874 0.233865\n H 2.728587 -1.556737 -1.428054"
  },
  {
    "path": "test/qm7/1277.xyz",
    "content": "17\ncharge = 0\n C 1.135197 -0.040914 0.175716\n C 2.453606 -0.046650 0.038456\n C 3.353190 1.160496 0.067579\n C 4.498367 0.776243 -0.872182\n C 4.658154 -0.703809 -0.645850\n C 5.789476 -1.389019 -0.733452\n C 3.312345 -1.259927 -0.238653\n H 0.589098 0.879630 0.350710\n H 0.554103 -0.955474 0.122199\n H 3.747835 1.294151 1.082662\n H 2.837099 2.080810 -0.209750\n H 5.421157 1.333172 -0.703274\n H 4.189180 0.953001 -1.910046\n H 6.721236 -0.908598 -1.011420\n H 5.825353 -2.454912 -0.534609\n H 3.401938 -1.899459 0.645141\n H 2.876567 -1.878051 -1.029939"
  },
  {
    "path": "test/qm7/1278.xyz",
    "content": "17\ncharge = 0\n C 0.850043 -0.091863 0.279621\n C 2.166417 -0.060770 0.057433\n C 2.904340 1.203170 -0.288372\n C 4.296071 1.221224 0.331551\n C 5.103069 0.007585 -0.108961\n C 4.308943 -1.254319 0.003169\n C 2.976872 -1.270254 0.106547\n H 0.247102 0.808798 0.248385\n H 0.338893 -1.023859 0.495726\n H 2.322825 2.075361 0.019659\n H 3.003568 1.257574 -1.380629\n H 4.201202 1.210011 1.422624\n H 4.818792 2.143939 0.065775\n H 6.016995 -0.079197 0.487910\n H 5.442635 0.133797 -1.146753\n H 4.854887 -2.193359 0.012743\n H 2.454066 -2.215038 0.225483"
  },
  {
    "path": "test/qm7/1279.xyz",
    "content": "19\ncharge = 0\n C 0.919741 0.070507 -0.080301\n C 2.413602 0.103186 -0.036275\n C 3.097191 1.240332 0.085388\n C 4.591836 1.332435 0.093919\n C 5.249463 0.045776 -0.384986\n C 4.577697 -1.162748 0.247077\n C 3.107351 -1.225879 -0.140999\n H 0.491883 1.073194 -0.031245\n H 0.514146 -0.517791 0.750214\n H 0.565977 -0.407252 -1.000954\n H 2.545572 2.173374 0.180136\n H 4.937857 1.575810 1.108226\n H 4.909448 2.174917 -0.530427\n H 6.319311 0.058823 -0.158639\n H 5.157218 -0.023099 -1.475266\n H 4.660207 -1.088206 1.337768\n H 5.084899 -2.086934 -0.044152\n H 2.580939 -1.954933 0.486600\n H 3.002441 -1.600812 -1.168975"
  },
  {
    "path": "test/qm7/1280.xyz",
    "content": "19\ncharge = 0\n C 1.019312 0.143991 -0.055387\n C 2.503620 0.060364 -0.112323\n C 3.270761 -1.030714 -0.202326\n C 2.846801 -2.455183 -0.269787\n C 4.733240 -0.675514 -0.162416\n C 4.746423 0.841006 -0.387024\n C 3.338683 1.307917 0.001198\n H 0.540222 -0.833434 -0.122181\n H 0.630916 0.766500 -0.868845\n H 0.692017 0.615743 0.878133\n H 1.762492 -2.571827 -0.265573\n H 3.249122 -3.021132 0.578135\n H 3.234489 -2.936478 -1.174296\n H 5.317741 -1.218400 -0.912903\n H 5.159965 -0.950123 0.812541\n H 4.914787 1.046845 -1.447290\n H 5.535461 1.349847 0.169828\n H 2.971675 2.118333 -0.637651\n H 3.302453 1.691750 1.030473"
  },
  {
    "path": "test/qm7/1281.xyz",
    "content": "17\ncharge = 0\n C 0.989788 -0.037771 -0.079501\n C 2.475980 0.001951 -0.077834\n C 3.297713 1.072586 -0.075144\n C 2.942302 2.518712 -0.073089\n C 4.685330 0.598378 -0.074451\n C 4.712705 -0.740400 -0.076678\n C 3.308319 -1.245252 -0.079044\n H 0.554559 0.962381 -0.078271\n H 0.602481 -0.568200 0.797330\n H 0.604371 -0.565218 -0.958960\n H 1.863525 2.678158 -0.073977\n H 3.356567 3.026031 -0.950323\n H 3.354683 3.023071 0.806737\n H 5.547898 1.254765 -0.072416\n H 5.589345 -1.373511 -0.076802\n H 3.097778 -1.875166 0.795636\n H 3.099666 -1.872205 -0.956301"
  },
  {
    "path": "test/qm7/1282.xyz",
    "content": "17\ncharge = 0\n C 1.051396 0.069248 -0.141582\n C 2.534606 0.091911 -0.007682\n C 3.259159 1.217815 -0.021010\n C 4.701457 1.191565 0.179131\n C 5.385591 0.048473 0.088707\n C 4.670967 -1.222145 -0.256369\n C 3.235399 -1.214101 0.254270\n H 0.639628 1.073226 -0.257163\n H 0.589171 -0.392114 0.739519\n H 0.740806 -0.532195 -1.002929\n H 2.768629 2.177667 -0.152835\n H 5.214485 2.125918 0.381922\n H 6.464479 0.035498 0.201290\n H 5.204355 -2.091310 0.137104\n H 4.672415 -1.335488 -1.351459\n H 3.226493 -1.388140 1.341553\n H 2.673885 -2.042818 -0.187148"
  },
  {
    "path": "test/qm7/1283.xyz",
    "content": "17\ncharge = 0\n C 0.995519 0.120850 0.034256\n C 2.480944 0.097440 0.038713\n C 3.333021 1.136842 0.041644\n C 4.708331 0.650749 0.045603\n C 4.718026 -0.693240 0.045153\n C 5.888254 -1.608451 0.048342\n C 3.293333 -1.164111 0.040707\n H 0.618232 1.144975 0.033490\n H 0.581186 -0.388987 0.910947\n H 0.586465 -0.388357 -0.845276\n H 3.048332 2.182417 0.041160\n H 5.586809 1.285211 0.048468\n H 6.825287 -1.048862 0.051353\n H 5.890976 -2.263202 -0.830000\n H 5.885703 -2.263823 0.926223\n H 3.069958 -1.788980 0.915734\n H 3.075223 -1.788352 -0.836095"
  },
  {
    "path": "test/qm7/1284.xyz",
    "content": "17\ncharge = 0\n C 0.998265 0.127503 0.089024\n C 2.480941 0.097193 0.028846\n C 3.271526 -0.983622 0.043156\n C 4.679059 -0.634447 -0.030338\n C 5.710954 -1.479433 -0.035726\n C 4.753121 0.877693 -0.100033\n C 3.292256 1.358770 -0.059552\n H 0.574596 -0.875753 0.150249\n H 0.581293 0.624381 -0.793785\n H 0.653910 0.700550 0.956864\n H 2.918817 -2.007354 0.102449\n H 5.558340 -2.551268 0.017722\n H 6.734500 -1.127250 -0.093426\n H 5.258875 1.197621 -1.013737\n H 5.333062 1.274892 0.735954\n H 3.017202 1.937551 -0.948866\n H 3.090364 2.012583 0.796789"
  },
  {
    "path": "test/qm7/1285.xyz",
    "content": "15\ncharge = 0\n C 1.000393 0.084235 0.088197\n C 2.483782 0.013619 0.088118\n C 3.266096 -1.085458 0.087330\n C 4.664521 -0.659798 0.087599\n C 5.749976 -1.439679 0.087027\n C 4.645384 0.806566 0.088627\n C 3.359845 1.198860 0.088935\n H 0.553259 -0.910538 0.087517\n H 0.632186 0.625558 -0.789514\n H 0.632222 0.624341 0.966673\n H 2.938423 -2.116124 0.086613\n H 5.668906 -2.520997 0.086269\n H 6.748182 -1.016258 0.087302\n H 5.527428 1.431299 0.089044\n H 2.998387 2.219752 0.089662"
  },
  {
    "path": "test/qm7/1286.xyz",
    "content": "17\ncharge = 0\n C 0.882260 0.067715 0.066126\n C 2.367276 0.023947 0.066247\n C 3.232275 1.052577 0.066988\n C 4.612297 0.563535 0.066811\n C 5.815215 1.451822 0.067503\n C 4.580632 -0.781125 0.065949\n C 3.162514 -1.246491 0.065513\n H 0.517629 1.096337 0.066758\n H 0.465393 -0.437809 0.943810\n H 0.465570 -0.436666 -0.812300\n H 2.962258 2.103066 0.067631\n H 5.530784 2.505484 0.068003\n H 6.439644 1.278943 -0.812624\n H 6.439307 1.278024 0.947690\n H 5.435201 -1.445379 0.065607\n H 2.928182 -1.867055 0.940943\n H 2.928354 -1.865936 -0.810756"
  },
  {
    "path": "test/qm7/1287.xyz",
    "content": "17\ncharge = 0\n C 0.900629 0.012302 0.142120\n C 2.387894 0.084525 0.016965\n C 3.042678 1.240650 -0.046328\n C 4.525540 1.367734 -0.171509\n C 5.223254 0.049721 -0.220600\n C 4.586647 -1.112025 -0.158792\n C 3.103663 -1.232153 -0.033413\n H 0.450192 1.005536 0.172596\n H 0.609295 -0.525180 1.051416\n H 0.462688 -0.537991 -0.698098\n H 2.475115 2.167612 -0.005532\n H 4.921105 1.965871 0.662210\n H 4.776123 1.953569 -1.067794\n H 6.305738 0.064499 -0.311593\n H 5.154134 -2.037648 -0.199783\n H 2.850995 -1.818266 0.862948\n H 2.705811 -1.831037 -0.866405"
  },
  {
    "path": "test/qm7/1288.xyz",
    "content": "17\ncharge = 0\n C 0.916093 0.033073 0.069609\n C 2.391582 -0.010387 -0.104703\n C 3.168499 -1.090814 -0.142972\n C 4.617065 -0.763307 -0.332768\n C 4.624278 0.750412 -0.410478\n C 5.696008 1.512033 -0.577684\n C 3.201994 1.245908 -0.265156\n H 0.493185 -0.967607 0.170756\n H 0.434009 0.524363 -0.782485\n H 0.642227 0.612294 0.958055\n H 2.804209 -2.108075 -0.047921\n H 5.029474 -1.216071 -1.242770\n H 5.237193 -1.127818 0.495342\n H 6.687645 1.083125 -0.674804\n H 5.623018 2.593367 -0.623866\n H 2.879645 1.825935 -1.139435\n H 3.087766 1.913568 0.598500"
  },
  {
    "path": "test/qm7/1289.xyz",
    "content": "17\ncharge = 0\n C 0.896711 -0.115224 0.083464\n C 2.389433 -0.034998 0.070412\n C 3.053055 1.121542 0.056144\n C 4.547299 1.234739 0.042676\n C 5.319443 -0.101992 0.047181\n C 4.467045 -1.331582 0.063106\n C 3.137317 -1.295964 0.073629\n H 0.442215 0.876445 0.079889\n H 0.540627 -0.652423 0.968949\n H 0.525975 -0.665469 -0.787886\n H 2.498242 2.056468 0.053679\n H 4.852443 1.843222 0.901846\n H 4.837862 1.829005 -0.831383\n H 5.995413 -0.143457 0.908986\n H 5.982354 -0.156792 -0.823962\n H 4.984735 -2.286403 0.066044\n H 2.570742 -2.222518 0.085116"
  },
  {
    "path": "test/qm7/1290.xyz",
    "content": "17\ncharge = 0\n C 0.979073 0.092337 0.058484\n C 2.512626 0.091668 0.057695\n C 3.040316 0.093317 1.497602\n C 3.057143 1.257051 -0.723005\n C 3.781971 0.820437 -1.760873\n C 3.781333 -0.642950 -1.758963\n C 3.056127 -1.076222 -0.719960\n H 0.596252 0.977093 0.573819\n H 0.595482 -0.790734 0.576129\n H 0.589171 0.091174 -0.961180\n H 2.687891 0.978089 2.034155\n H 4.131885 0.092856 1.512269\n H 2.687112 -0.789738 2.036465\n H 2.867562 2.288296 -0.452172\n H 4.291387 1.436707 -2.490925\n H 4.290211 -1.261569 -2.487403\n H 2.865648 -2.106591 -0.446436"
  },
  {
    "path": "test/qm7/1291.xyz",
    "content": "19\ncharge = 0\n C 1.042367 -0.013017 0.030151\n C 2.568196 -0.014591 0.075914\n C 3.042625 -0.009644 1.521218\n C 3.096819 -1.237038 -0.716205\n C 3.395669 -0.687720 -2.077348\n C 3.397191 0.640263 -2.082392\n C 3.099611 1.200589 -0.725465\n H 0.635407 -0.895051 0.533015\n H 0.684486 -0.016530 -1.003106\n H 0.637432 0.873739 0.526300\n H 2.676975 -0.889901 2.058096\n H 2.678997 0.875501 2.051390\n H 4.134550 -0.010676 1.578515\n H 2.368217 -2.054945 -0.733829\n H 4.008206 -1.646602 -0.260723\n H 3.615541 -1.313581 -2.934976\n H 3.618490 1.259085 -2.944748\n H 2.372883 2.020005 -0.749309\n H 4.011937 1.611513 -0.273099"
  },
  {
    "path": "test/qm7/1292.xyz",
    "content": "19\ncharge = 0\n C 1.000649 -0.047760 0.049847\n C 2.532016 -0.073313 0.030566\n C 3.026972 0.088217 -1.402348\n C 3.082985 -1.355866 0.697491\n C 3.391723 -0.986859 2.156153\n C 3.521684 0.507213 2.098965\n C 3.067914 0.996761 0.952006\n H 0.592126 -0.822072 -0.606608\n H 0.619666 0.917959 -0.294344\n H 0.617617 -0.216590 1.059330\n H 2.688624 -0.743816 -2.027188\n H 4.118766 0.118315 -1.439631\n H 2.647646 1.012336 -1.848256\n H 4.012573 -1.642330 0.197379\n H 2.392283 -2.197298 0.604297\n H 4.293810 -1.479984 2.529862\n H 2.581886 -1.274471 2.838858\n H 3.903556 1.100417 2.922450\n H 3.021806 2.050722 0.696359"
  },
  {
    "path": "test/qm7/1293.xyz",
    "content": "17\ncharge = 0\n C 0.800047 0.182718 0.091665\n C 2.320912 0.050532 0.043669\n C 3.018863 1.204187 -0.608139\n C 3.798216 0.753873 -1.600044\n C 3.679330 -0.706008 -1.696476\n C 4.410986 -1.533635 -2.693724\n C 2.819430 -1.116932 -0.749471\n H 0.501506 1.062119 0.667172\n H 0.347680 -0.694761 0.559351\n H 0.393550 0.279470 -0.917323\n H 2.690666 -0.038804 1.077918\n H 2.891391 2.233750 -0.299288\n H 4.427100 1.356778 -2.244807\n H 4.169833 -1.224047 -3.715569\n H 4.163111 -2.590996 -2.591424\n H 5.493902 -1.424789 -2.577607\n H 2.514976 -2.139638 -0.563722"
  },
  {
    "path": "test/qm7/1294.xyz",
    "content": "17\ncharge = 0\n C 0.983998 -0.058759 -0.284321\n C 2.477835 -0.053191 0.055180\n C 2.858600 1.186771 0.804040\n C 3.444060 1.190386 1.994941\n C 3.814556 -0.052252 2.734720\n C 3.454287 -1.295370 1.990711\n C 2.868801 -1.292520 0.799821\n H 0.713224 0.825354 -0.867257\n H 0.383792 -0.062782 0.628435\n H 0.720500 -0.943082 -0.870267\n H 3.016734 -0.049339 -0.905540\n H 2.617727 2.132949 0.325312\n H 3.677812 2.137833 2.472653\n H 3.333734 -0.055913 3.723462\n H 4.891510 -0.048198 2.956339\n H 3.695834 -2.242483 2.465199\n H 2.635715 -2.239013 0.317871"
  },
  {
    "path": "test/qm7/1295.xyz",
    "content": "19\ncharge = 0\n C 1.068383 -0.079649 0.080603\n C 2.587150 -0.065870 -0.008090\n C 3.110185 -1.298337 -0.778080\n C 3.385667 -0.764313 -2.150081\n C 3.374878 0.566112 -2.191557\n C 3.646158 1.438195 -3.365073\n C 3.084253 1.138500 -0.831440\n H 0.710753 -0.954101 0.630716\n H 0.626351 -0.109154 -0.920159\n H 0.692303 0.813016 0.587670\n H 2.996463 -0.039299 1.005239\n H 2.381720 -2.116758 -0.775804\n H 4.025852 -1.702321 -0.327328\n H 3.602064 -1.401472 -3.001400\n H 3.860312 0.854355 -4.261774\n H 4.500240 2.097372 -3.174408\n H 2.791999 2.090539 -3.576109\n H 2.342094 1.944887 -0.867655\n H 3.995254 1.581106 -0.407061"
  },
  {
    "path": "test/qm7/1296.xyz",
    "content": "17\ncharge = 0\n C 0.885669 0.025412 -0.297262\n C 2.362596 0.071285 0.099490\n C 3.059890 1.335189 -0.412430\n C 3.454431 1.237700 -1.853691\n C 3.767058 0.055215 -2.388594\n C 3.688402 -1.159683 -1.588156\n C 3.057610 -1.161535 -0.410955\n H 0.344998 0.881564 0.116590\n H 0.409189 -0.886186 0.071278\n H 0.779522 0.043827 -1.384618\n H 2.413768 0.078756 1.193264\n H 3.970544 1.515156 0.178024\n H 2.416127 2.204248 -0.244146\n H 3.535658 2.147999 -2.438763\n H 4.098497 -0.016189 -3.419035\n H 4.132337 -2.070584 -1.975967\n H 2.964413 -2.078772 0.162692"
  },
  {
    "path": "test/qm7/1297.xyz",
    "content": "17\ncharge = 0\n C 0.979275 0.061671 -0.418450\n C 2.383240 -0.071384 0.154652\n C 2.624373 -1.382344 0.932821\n C 3.316111 -0.979673 2.216299\n C 3.884566 -1.788679 3.110327\n C 3.245123 0.473109 2.285681\n C 2.729808 0.984621 1.165383\n H 0.771448 -0.737803 -1.134311\n H 0.849943 1.015094 -0.937242\n H 0.230592 0.006723 0.376691\n H 3.094783 0.001033 -0.679809\n H 3.202815 -2.113142 0.364438\n H 1.663093 -1.850712 1.169913\n H 3.906158 -2.863855 2.973814\n H 4.347577 -1.394624 4.007895\n H 3.592297 1.043151 3.139326\n H 2.588809 2.042116 0.969584"
  },
  {
    "path": "test/qm7/1298.xyz",
    "content": "19\ncharge = 0\n C 0.872091 0.068360 -0.065731\n C 2.396505 0.031953 0.017080\n C 2.945710 -1.242268 0.688739\n C 3.275236 -0.865059 2.145498\n C 4.513944 -1.557753 2.692786\n C 3.384561 0.633183 2.067346\n C 2.930655 1.114187 0.916487\n H 0.496425 -0.722992 -0.719925\n H 0.518612 1.024712 -0.460169\n H 0.427206 -0.067220 0.923964\n H 2.792615 0.134788 -0.999722\n H 3.873036 -1.543654 0.191685\n H 2.252455 -2.084015 0.616656\n H 2.431541 -1.119586 2.803484\n H 5.390416 -1.318271 2.083865\n H 4.389706 -2.643984 2.692261\n H 4.723384 -1.248054 3.720164\n H 3.765118 1.233095 2.887692\n H 2.881673 2.166278 0.655859"
  },
  {
    "path": "test/qm7/1299.xyz",
    "content": "19\ncharge = 0\n C 0.877289 0.032366 -0.471746\n C 2.282605 -0.026960 0.114503\n C 3.118982 1.190972 -0.277689\n C 3.356036 1.264584 -1.781329\n C 3.732263 -0.065105 -2.353081\n C 3.585927 -1.208930 -1.692073\n C 3.013344 -1.302308 -0.311260\n H 0.376334 0.966487 -0.202453\n H 0.264990 -0.793273 -0.099863\n H 0.894890 -0.038202 -1.562249\n H 2.189014 -0.035862 1.206271\n H 4.087737 1.127894 0.230260\n H 2.637923 2.108744 0.074574\n H 4.142038 1.995534 -2.000158\n H 2.462427 1.642839 -2.296025\n H 4.140971 -0.079955 -3.360007\n H 3.895584 -2.137790 -2.163923\n H 3.821693 -1.526241 0.397636\n H 2.331752 -2.159094 -0.254675"
  },
  {
    "path": "test/qm7/1300.xyz",
    "content": "19\ncharge = 0\n C 0.965952 -0.032721 -0.236059\n C 2.461260 -0.059463 0.005371\n C 2.992961 1.092150 0.859906\n C 4.393343 0.633799 1.261863\n C 4.286991 -0.873224 1.357324\n C 5.202481 -1.685905 1.867443\n C 2.961674 -1.289751 0.766729\n H 0.663145 0.873500 -0.767236\n H 0.421378 -0.060792 0.713051\n H 0.640810 -0.890007 -0.831398\n H 2.978505 -0.024873 -0.962890\n H 2.360311 1.198267 1.749301\n H 2.984382 2.051510 0.337485\n H 4.755744 1.087454 2.186788\n H 5.111705 0.895615 0.476429\n H 6.126317 -1.305904 2.290747\n H 5.062016 -2.761489 1.881137\n H 2.256647 -1.516020 1.578149\n H 3.035279 -2.187846 0.149071"
  },
  {
    "path": "test/qm7/1301.xyz",
    "content": "19\ncharge = 0\n C 0.900222 0.049065 -0.018622\n C 2.424545 0.004423 0.058866\n C 2.966904 -1.273057 0.733715\n C 3.335853 -0.867952 2.167067\n C 3.450635 0.631721 2.099051\n C 3.995008 1.436414 3.237631\n C 2.972647 1.088914 0.943813\n H 0.515833 -0.743090 -0.667253\n H 0.551263 1.005952 -0.416065\n H 0.458906 -0.078516 0.974024\n H 2.815383 0.092125 -0.961768\n H 3.866363 -1.606473 0.210531\n H 2.249182 -2.095811 0.695454\n H 4.264945 -1.336932 2.507857\n H 2.568283 -1.154148 2.898610\n H 4.302965 0.795503 4.065895\n H 3.253882 2.141219 3.623773\n H 4.867627 2.019922 2.932322\n H 2.913264 2.139609 0.675299"
  },
  {
    "path": "test/qm7/1302.xyz",
    "content": "19\ncharge = 0\n C 0.945819 0.000960 -0.029702\n C 2.459611 -0.089174 0.161906\n C 3.188419 1.172801 -0.306654\n C 3.420227 1.168539 -1.811092\n C 4.285654 -0.015394 -2.217364\n C 3.838994 -1.280417 -1.554221\n C 3.017325 -1.310211 -0.509585\n H 0.527219 0.820834 0.560231\n H 0.453398 -0.923754 0.282049\n H 0.690329 0.169732 -1.078809\n H 2.637765 -0.200974 1.239617\n H 4.159453 1.231738 0.198131\n H 2.622910 2.059912 -0.004917\n H 3.884102 2.106480 -2.128656\n H 2.458096 1.105089 -2.330889\n H 5.336692 0.178108 -1.961904\n H 4.269149 -0.144798 -3.304912\n H 4.212639 -2.215981 -1.962320\n H 2.714976 -2.271281 -0.099599"
  },
  {
    "path": "test/qm7/1303.xyz",
    "content": "17\ncharge = 0\n C 2.556836 0.805059 -0.747787\n C 2.393068 -0.166172 0.140991\n C 3.256482 -0.453469 1.303642\n C 4.487550 -1.312624 1.154156\n C 4.629997 0.141150 1.468171\n C 5.062663 0.629490 2.793468\n C 5.659225 -0.086911 3.737195\n H 1.877133 0.919713 -1.583712\n H 3.368039 1.521621 -0.675038\n H 1.547883 -0.842535 0.021790\n H 2.719213 -0.617432 2.233853\n H 4.747275 -1.632145 0.152502\n H 4.692781 -2.037426 1.931876\n H 4.951184 0.766133 0.640072\n H 4.850613 1.679286 2.989144\n H 5.909878 -1.132297 3.591559\n H 5.923161 0.352060 4.692008"
  },
  {
    "path": "test/qm7/1304.xyz",
    "content": "15\ncharge = 0\n C 2.477465 -0.808930 -0.582681\n C 2.117771 0.111660 0.302152\n C 3.024380 1.044070 1.000372\n C 4.408151 1.325401 0.532927\n C 3.349600 2.385974 0.356949\n C 3.372491 3.573762 1.151800\n C 3.389132 4.569709 1.824761\n H 1.741527 -1.441764 -1.064128\n H 3.515380 -0.969949 -0.853947\n H 1.064071 0.218761 0.552151\n H 2.865560 1.115244 2.071853\n H 4.760322 0.840851 -0.368550\n H 5.167885 1.508949 1.281007\n H 2.976012 2.511736 -0.653822\n H 3.404164 5.452726 2.418155"
  },
  {
    "path": "test/qm7/1305.xyz",
    "content": "13\ncharge = 0\n C 1.007320 0.140427 -0.018687\n C 2.208262 0.106887 -0.009007\n C 3.637450 0.066254 -0.002617\n C 4.380208 -0.656240 -1.088793\n C 4.405150 0.844524 -1.065166\n C 5.596279 1.541140 -0.690681\n C 6.598562 2.122685 -0.373324\n H -0.056363 0.170856 -0.023922\n H 4.098979 0.058844 0.978329\n H 3.790784 -1.128234 -1.863434\n H 5.288578 -1.171892 -0.807307\n H 3.784513 1.344545 -1.800084\n H 7.485077 2.640803 -0.094009"
  },
  {
    "path": "test/qm7/1306.xyz",
    "content": "19\ncharge = 0\n C 1.555573 0.464037 -0.402448\n C 2.926839 -0.110408 -0.082669\n C 3.284035 0.007166 1.374519\n C 4.714547 0.015624 1.813704\n C 3.882424 1.274914 1.896489\n C 3.538697 1.852628 3.211627\n C 2.494222 1.534626 3.965710\n H 1.321504 0.372278 -1.465609\n H 1.502368 1.522338 -0.134599\n H 0.772296 -0.056071 0.155830\n H 3.691324 0.402045 -0.678088\n H 2.965948 -1.164165 -0.381639\n H 2.598413 -0.500245 2.047046\n H 5.484044 -0.034362 1.051605\n H 4.963003 -0.471932 2.748366\n H 4.128238 2.016401 1.139448\n H 4.234227 2.605767 3.579461\n H 1.758434 0.802925 3.649239\n H 2.337755 2.000845 4.931310"
  },
  {
    "path": "test/qm7/1307.xyz",
    "content": "17\ncharge = 0\n C 1.037849 -0.214350 0.145644\n C 2.553857 -0.098721 0.130352\n C 3.108443 0.525557 1.380637\n C 4.422010 1.226591 1.370597\n C 3.148977 2.032236 1.500769\n C 2.829156 2.670433 2.739998\n C 2.560922 3.202509 3.784175\n H 0.664613 -0.668660 -0.774895\n H 0.570080 0.767743 0.250983\n H 0.698721 -0.831258 0.982091\n H 2.873471 0.493629 -0.734860\n H 3.001181 -1.090702 -0.000358\n H 2.856808 0.012006 2.303657\n H 4.952346 1.302156 0.428497\n H 5.052468 1.161926 2.247669\n H 2.843370 2.580213 0.614526\n H 2.322817 3.674471 4.707429"
  },
  {
    "path": "test/qm7/1308.xyz",
    "content": "19\ncharge = 0\n C 1.257158 -0.726822 -0.591219\n C 2.121936 0.114059 -0.040181\n C 2.973587 1.088661 -0.775352\n C 2.765811 2.546837 -0.353366\n C 3.988562 3.286778 -0.906221\n C 5.104249 2.222978 -1.021797\n C 4.477166 0.909556 -0.540693\n H 0.667924 -1.411402 0.007897\n H 1.107717 -0.759893 -1.666334\n H 2.240974 0.114278 1.043908\n H 2.770649 0.999953 -1.850417\n H 2.751547 2.596441 0.741447\n H 1.816810 2.956144 -0.705718\n H 4.277585 4.124235 -0.268144\n H 3.762852 3.708020 -1.888950\n H 5.989274 2.485146 -0.438683\n H 5.432731 2.128428 -2.059671\n H 4.650550 0.773992 0.532955\n H 4.879626 0.028302 -1.044352"
  },
  {
    "path": "test/qm7/1309.xyz",
    "content": "17\ncharge = 0\n C 1.368835 0.852912 0.619794\n C 2.017896 -0.015296 -0.156980\n C 2.807262 0.335626 -1.318326\n C 3.509123 -0.526195 -2.065104\n C 4.274943 0.150454 -3.156829\n C 3.657606 1.558335 -3.187984\n C 2.999135 1.745955 -1.812500\n H 0.799316 0.522672 1.479957\n H 1.388180 1.919163 0.423055\n H 1.971565 -1.075397 0.082603\n H 3.560444 -1.593315 -1.875992\n H 4.198594 -0.365486 -4.118656\n H 5.345050 0.178790 -2.910130\n H 2.888339 1.594929 -3.963523\n H 4.386141 2.336994 -3.419649\n H 2.059556 2.302304 -1.872506\n H 3.645113 2.298835 -1.118921"
  },
  {
    "path": "test/qm7/1310.xyz",
    "content": "15\ncharge = 0\n C 1.196816 -0.020244 -0.429001\n C 2.261667 0.340232 0.290996\n C 2.995724 -0.504751 1.199973\n C 4.076222 -0.144507 1.932635\n C 4.533895 -1.271303 2.725778\n C 3.740797 -2.329060 2.487374\n C 2.691194 -1.942756 1.497819\n H 0.702794 0.680269 -1.090497\n H 0.785680 -1.023012 -0.381098\n H 2.630650 1.359994 0.202792\n H 4.533300 0.837605 1.929456\n H 5.381496 -1.248195 3.398442\n H 3.825250 -3.313564 2.926787\n H 1.680904 -2.069448 1.905913\n H 2.734812 -2.564171 0.594924"
  },
  {
    "path": "test/qm7/1311.xyz",
    "content": "15\ncharge = 0\n C 1.787276 1.122838 -0.331408\n C 1.900018 -0.198154 -0.199944\n C 2.703831 -1.068505 -1.036443\n C 2.816249 -2.408115 -0.900789\n C 3.730170 -2.948581 -1.945082\n C 4.132074 -1.728693 -2.706638\n C 3.534969 -0.654896 -2.173885\n H 1.163104 1.701577 0.338290\n H 2.310545 1.670462 -1.107166\n H 1.351591 -0.694917 0.597092\n H 2.322856 -3.012781 -0.151064\n H 3.233615 -3.689186 -2.586581\n H 4.595967 -3.465868 -1.509893\n H 4.803628 -1.738004 -3.554411\n H 3.641599 0.364624 -2.520287"
  },
  {
    "path": "test/qm7/1312.xyz",
    "content": "15\ncharge = 0\n C 1.000458 -0.642741 0.349176\n C 2.051712 0.125963 0.104500\n C 2.828638 0.179185 -1.178005\n C 2.782681 1.524912 -1.848942\n C 2.435104 1.367366 -3.133474\n C 2.218353 -0.051975 -3.400867\n C 2.423701 -0.752073 -2.275807\n H 0.495146 -0.605799 1.307331\n H 0.605156 -1.326399 -0.393365\n H 2.406620 0.799326 0.882117\n H 3.886348 -0.028167 -0.934083\n H 3.002737 2.453654 -1.340335\n H 2.329163 2.155740 -3.867669\n H 1.943099 -0.460446 -4.364936\n H 2.350295 -1.824447 -2.157712"
  },
  {
    "path": "test/qm7/1313.xyz",
    "content": "17\ncharge = 0\n C 1.108155 0.640054 0.135185\n C 2.131031 -0.145548 -0.171394\n C 2.988343 -0.869970 0.814713\n C 2.965430 -2.396260 0.545887\n C 4.247141 -2.647755 -0.189012\n C 5.065543 -1.603792 -0.133601\n C 4.476254 -0.469041 0.648183\n H 0.524124 1.138514 -0.629891\n H 0.817628 0.813028 1.167268\n H 2.393701 -0.295871 -1.218697\n H 2.629251 -0.641873 1.820916\n H 2.078794 -2.694380 -0.022325\n H 2.936447 -2.966459 1.482659\n H 4.474484 -3.590653 -0.673258\n H 6.059074 -1.569332 -0.565971\n H 4.581647 0.498281 0.147140\n H 4.973843 -0.367541 1.620608"
  },
  {
    "path": "test/qm7/1314.xyz",
    "content": "17\ncharge = 0\n C 0.763038 0.333678 0.417811\n C 1.996113 0.029978 0.036772\n C 3.161481 0.976888 -0.045814\n C 4.205114 0.730780 1.074166\n C 3.934728 1.812124 2.131435\n C 3.205252 2.866781 1.352544\n C 2.794879 2.418608 0.172184\n H -0.013051 -0.421618 0.462836\n H 0.489434 1.344381 0.702064\n H 2.224025 -1.000440 -0.232661\n H 3.629037 0.829500 -1.027316\n H 5.208034 0.871108 0.663967\n H 4.152214 -0.282673 1.476116\n H 4.856646 2.181840 2.589142\n H 3.308052 1.441818 2.952008\n H 3.015915 3.862341 1.738353\n H 2.217179 2.988996 -0.546116"
  },
  {
    "path": "test/qm7/1315.xyz",
    "content": "17\ncharge = 0\n C 1.071350 -0.040030 -0.202943\n C 2.265009 -0.062274 -0.068466\n C 3.704420 -0.089413 0.111997\n C 4.268305 1.081321 0.927608\n C 5.687190 0.630794 1.288496\n C 5.661054 -0.915449 1.263061\n C 4.228391 -1.305784 0.886451\n H 0.014446 -0.020285 -0.324643\n H 4.175649 -0.080138 -0.879977\n H 3.656910 1.202760 1.826371\n H 4.237648 2.025864 0.382036\n H 5.996657 1.023740 2.258540\n H 6.403644 1.009687 0.555680\n H 5.955013 -1.350167 2.220021\n H 6.365900 -1.294150 0.518992\n H 3.612174 -1.438135 1.780356\n H 4.167140 -2.229240 0.308332"
  },
  {
    "path": "test/qm7/1316.xyz",
    "content": "15\ncharge = 0\n C 1.029227 0.069365 0.109840\n C 2.231322 0.009528 0.076803\n C 3.645533 -0.006026 0.037248\n C 4.426268 -1.090151 -0.031843\n C 5.879663 -0.737118 0.003643\n C 5.877836 0.778446 -0.252503\n C 4.470981 1.256732 0.131740\n H -0.033711 0.109223 0.138364\n H 4.054661 -2.107198 -0.064263\n H 6.469809 -1.289546 -0.733113\n H 6.303845 -0.987404 0.985435\n H 6.040636 0.961099 -1.317557\n H 6.665615 1.301951 0.291270\n H 4.095249 2.047813 -0.521050\n H 4.429355 1.646698 1.155696"
  },
  {
    "path": "test/qm7/1317.xyz",
    "content": "13\ncharge = 0\n C 0.993669 -0.084317 -0.083606\n C 2.198052 -0.042584 -0.082733\n C 3.606160 -0.031374 -0.081808\n C 4.426643 1.045650 -0.078491\n C 5.807384 0.600545 -0.078768\n C 5.842845 -0.743033 -0.082232\n C 4.451098 -1.273020 -0.084493\n H -0.069972 -0.110868 -0.084349\n H 4.101373 2.077307 -0.076021\n H 6.663774 1.261982 -0.076507\n H 6.726288 -1.366575 -0.083289\n H 4.242285 -1.901286 0.790121\n H 4.243401 -1.896737 -0.962623"
  },
  {
    "path": "test/qm7/1318.xyz",
    "content": "13\ncharge = 0\n C 0.917203 -0.015935 -0.074215\n C 2.119474 -0.061497 -0.073364\n C 3.535647 -0.079051 -0.072308\n C 4.336105 -1.167204 -0.071136\n C 5.758689 -0.729335 -0.070321\n C 5.665799 0.760135 -0.071185\n C 4.377593 1.124971 -0.072327\n H -0.146458 0.015190 -0.074918\n H 4.007313 -2.196668 -0.070829\n H 6.304016 -1.109363 -0.944792\n H 6.302726 -1.108429 0.805357\n H 6.521980 1.420407 -0.070907\n H 3.984613 2.132669 -0.073154"
  },
  {
    "path": "test/qm7/1319.xyz",
    "content": "13\ncharge = 0\n C 0.967914 0.080797 0.154950\n C 2.164051 0.080466 0.058012\n C 3.614591 0.079962 -0.052038\n C 4.195045 1.256931 -0.790386\n C 5.015486 0.809630 -1.748813\n C 5.015042 -0.651813 -1.748268\n C 4.194330 -1.097904 -0.789508\n H -0.093260 0.081125 0.234220\n H 4.034591 0.080207 0.968237\n H 3.965829 2.282203 -0.538406\n H 5.595131 1.423684 -2.425838\n H 5.594330 -1.266726 -2.424819\n H 3.964520 -2.122853 -0.536754"
  },
  {
    "path": "test/qm7/1320.xyz",
    "content": "15\ncharge = 0\n C 0.967413 0.093397 0.139574\n C 2.167194 0.094042 0.078958\n C 3.619474 0.095013 -0.002947\n C 4.146694 -1.138939 -0.786124\n C 4.551702 -0.568202 -2.110228\n C 4.550969 0.758392 -2.110472\n C 4.145338 1.329182 -0.786579\n H -0.095209 0.092752 0.195236\n H 4.009609 0.095433 1.018331\n H 3.383552 -1.916320 -0.869342\n H 5.004986 -1.591240 -0.275612\n H 4.836738 -1.189557 -2.951213\n H 4.835324 1.379742 -2.951688\n H 3.381430 2.105787 -0.870055\n H 5.003176 1.782529 -0.276228"
  },
  {
    "path": "test/qm7/1321.xyz",
    "content": "15\ncharge = 0\n C 0.978745 0.065670 -0.180056\n C 2.178848 0.047945 -0.129064\n C 3.636105 0.028539 -0.058172\n C 4.213654 -1.254222 0.593726\n C 4.571070 -0.866073 2.035940\n C 4.659511 0.629273 1.975656\n C 4.159539 1.120054 0.849864\n H -0.084268 0.081746 -0.225553\n H 4.016268 0.144443 -1.079540\n H 5.122227 -1.532533 0.055553\n H 3.519814 -2.091910 0.530742\n H 5.501656 -1.333423 2.369597\n H 3.796689 -1.171246 2.750007\n H 5.051346 1.230298 2.788317\n H 4.065696 2.169430 0.599384"
  },
  {
    "path": "test/qm7/1323.xyz",
    "content": "15\ncharge = 0\n C 0.831791 -0.105054 -0.072208\n C 2.320364 -0.064515 0.017888\n C 3.029986 0.558922 0.972085\n C 4.490650 0.596251 1.057116\n C 4.826733 1.314604 2.147003\n C 3.602713 1.767872 2.806635\n C 2.533493 1.322216 2.113662\n H 0.498324 -0.674112 -0.939643\n H 0.412574 0.902172 -0.149687\n H 0.393933 -0.563663 0.818993\n H 2.878642 -0.585262 -0.756590\n H 5.156439 0.119563 0.351270\n H 5.829245 1.529919 2.491311\n H 3.574842 2.365934 3.708022\n H 1.492290 1.490852 2.347651"
  },
  {
    "path": "test/qm7/1324.xyz",
    "content": "17\ncharge = 0\n C 0.950840 0.025868 -0.123915\n C 2.444830 0.006085 -0.025957\n C 3.152763 0.834242 0.733779\n C 2.571492 1.918884 1.612917\n C 3.782709 2.543405 2.238014\n C 4.909319 1.967656 1.834218\n C 4.662007 0.851664 0.864598\n H 0.582935 -0.741580 -0.805721\n H 0.582352 0.991955 -0.485482\n H 0.479726 -0.145326 0.850036\n H 2.974318 -0.736697 -0.617895\n H 1.880725 1.512010 2.363971\n H 1.982975 2.644218 1.034706\n H 3.723627 3.369458 2.937095\n H 5.903116 2.256085 2.156307\n H 5.053945 -0.103850 1.234205\n H 5.156320 1.031015 -0.098066"
  },
  {
    "path": "test/qm7/1325.xyz",
    "content": "17\ncharge = 0\n C 0.935582 0.199851 0.174626\n C 2.428099 0.071850 0.124824\n C 3.109160 -1.055345 0.349277\n C 4.617348 -1.214635 0.305991\n C 4.885093 -2.697587 0.633458\n C 3.518068 -3.272889 0.839702\n C 2.555670 -2.359869 0.680330\n H 0.621382 1.220970 -0.044898\n H 0.534776 -0.057884 1.160185\n H 0.443649 -0.454126 -0.552502\n H 2.992363 0.970094 -0.112931\n H 5.099345 -0.552575 1.029017\n H 5.009062 -0.945532 -0.677640\n H 5.507008 -2.820808 1.526837\n H 5.415190 -3.213095 -0.174850\n H 3.350986 -4.314385 1.089205\n H 1.494739 -2.552744 0.781648"
  },
  {
    "path": "test/qm7/1326.xyz",
    "content": "19\ncharge = 0\n C 3.688444 0.473138 0.623103\n C 2.483189 -0.236670 0.012251\n C 2.833087 -1.110245 -1.145377\n C 2.684320 -2.431300 -1.226432\n C 3.190390 -2.991227 -2.522323\n C 3.357732 -1.734446 -3.391738\n C 3.476456 -0.570212 -2.397978\n H 3.385972 1.101285 1.464046\n H 4.186589 1.115188 -0.107204\n H 4.422809 -0.249438 0.987373\n H 1.758968 0.519788 -0.316936\n H 1.980928 -0.836149 0.777048\n H 2.280294 -3.050312 -0.431887\n H 2.510755 -3.722035 -2.970584\n H 4.145364 -3.512096 -2.371134\n H 2.458296 -1.597360 -3.997819\n H 4.203808 -1.798737 -4.078386\n H 2.993305 0.344154 -2.758286\n H 4.524404 -0.307535 -2.203146"
  },
  {
    "path": "test/qm7/1327.xyz",
    "content": "17\ncharge = 0\n C 1.281478 -0.723681 -0.496811\n C 2.447169 0.116999 0.018600\n C 2.919824 1.148261 -0.948028\n C 2.919248 2.485232 -0.795516\n C 3.476193 3.120832 -1.984221\n C 3.822614 2.175108 -2.870324\n C 3.499081 0.834403 -2.296594\n H 0.964877 -1.452325 0.253200\n H 1.555924 -1.276063 -1.398663\n H 0.423768 -0.092378 -0.740412\n H 3.277840 -0.552865 0.274961\n H 2.156757 0.614056 0.948763\n H 2.564221 3.017278 0.079155\n H 3.586767 4.189766 -2.116228\n H 4.260170 2.328699 -3.847187\n H 4.388454 0.195523 -2.214509\n H 2.791205 0.283255 -2.929095"
  },
  {
    "path": "test/qm7/1328.xyz",
    "content": "17\ncharge = 0\n C 1.431208 -0.430648 0.867197\n C 2.593130 -0.049558 -0.045577\n C 3.109182 1.327485 0.208718\n C 4.319989 1.681143 0.675514\n C 4.406047 3.166447 0.788618\n C 3.065169 3.622518 0.316895\n C 2.329909 2.550833 -0.011987\n H 1.066635 -1.434835 0.638683\n H 0.593232 0.261639 0.755115\n H 1.738192 -0.409964 1.915329\n H 2.266552 -0.124040 -1.089913\n H 3.409532 -0.766829 0.076017\n H 5.125377 1.005676 0.933800\n H 5.216323 3.582965 0.175372\n H 4.610890 3.493125 1.816876\n H 2.763249 4.659304 0.255136\n H 1.315173 2.568329 -0.391593"
  },
  {
    "path": "test/qm7/1329.xyz",
    "content": "17\ncharge = 0\n C 0.996346 0.444015 0.385936\n C 2.428243 0.116126 -0.001421\n C 3.047378 -1.015112 0.827198\n C 4.487496 -1.279320 0.513658\n C 4.654152 -2.574504 0.208726\n C 3.362863 -3.252003 0.290523\n C 2.420769 -2.363886 0.641785\n H 0.611073 1.274710 -0.209770\n H 0.927074 0.731180 1.439086\n H 0.330955 -0.408025 0.229289\n H 3.050745 1.009045 0.116958\n H 2.479502 -0.160546 -1.059139\n H 2.964619 -0.735831 1.891039\n H 5.253203 -0.514845 0.535601\n H 5.587034 -3.055519 -0.056618\n H 3.206965 -4.305815 0.096890\n H 1.369174 -2.568971 0.788650"
  },
  {
    "path": "test/qm7/1330.xyz",
    "content": "19\ncharge = 0\n C 1.038903 -0.005699 -0.013204\n C 2.554510 0.105895 0.002633\n C 3.116578 0.802388 1.239903\n C 4.660260 0.726809 1.272740\n C 5.101011 2.101472 0.871610\n C 4.090672 2.961821 0.859164\n C 2.795833 2.315407 1.249009\n H 0.689291 -0.511959 -0.915997\n H 0.554594 0.973478 0.019292\n H 0.680887 -0.577685 0.847783\n H 2.902809 0.638976 -0.890687\n H 2.984409 -0.900203 -0.056105\n H 2.691518 0.315923 2.123185\n H 5.041757 -0.050465 0.601431\n H 5.037506 0.477952 2.272520\n H 6.132549 2.350340 0.649066\n H 4.175388 4.016749 0.623351\n H 1.981428 2.567858 0.562044\n H 2.474108 2.662311 2.238651"
  },
  {
    "path": "test/qm7/1331.xyz",
    "content": "19\ncharge = 0\n C 2.893815 1.470674 0.047529\n C 2.398227 0.038594 -0.060369\n C 2.976567 -0.733419 -1.250382\n C 2.473795 -2.190773 -1.324756\n C 3.609309 -3.065973 -0.766653\n C 4.807023 -2.169833 -0.875974\n C 4.468348 -0.916069 -1.153824\n H 2.417168 1.992945 0.880278\n H 2.674120 2.033006 -0.864984\n H 3.973562 1.511439 0.209971\n H 1.305946 0.037513 -0.148981\n H 2.635316 -0.506129 0.861085\n H 2.707766 -0.184293 -2.161637\n H 2.292905 -2.459672 -2.368193\n H 1.531650 -2.327278 -0.788841\n H 3.727607 -3.998820 -1.325711\n H 3.439161 -3.356155 0.277713\n H 5.821442 -2.516918 -0.713101\n H 5.170963 -0.096971 -1.256561"
  },
  {
    "path": "test/qm7/1332.xyz",
    "content": "19\ncharge = 0\n C 0.922805 -1.745335 0.906567\n C 2.405867 -1.878562 0.840762\n C 3.249242 -0.878336 0.609265\n C 4.719867 -0.976671 0.512331\n C 5.428193 -2.274573 0.270027\n C 5.394071 -1.238146 -0.811294\n C 6.638379 -0.492981 -1.197361\n H 0.539543 -2.075439 1.877599\n H 0.433567 -2.368723 0.150815\n H 0.606823 -0.711994 0.749543\n H 2.808633 -2.876788 1.001645\n H 2.838649 0.121854 0.467663\n H 5.253914 -0.266788 1.140440\n H 4.832793 -3.169208 0.138220\n H 6.368884 -2.436859 0.783617\n H 4.709749 -1.452118 -1.627053\n H 7.267224 -0.305987 -0.322455\n H 6.402384 0.474253 -1.650089\n H 7.234712 -1.061669 -1.916742"
  },
  {
    "path": "test/qm7/1333.xyz",
    "content": "17\ncharge = 0\n C 0.925291 0.092529 0.037191\n C 2.376304 0.077172 0.027625\n C 3.580222 0.064471 0.021800\n C 5.012495 0.052100 0.012743\n C 5.761516 -0.669295 -1.084428\n C 5.781294 0.820992 -1.035811\n C 7.031073 1.557657 -0.651819\n H 0.529683 -0.602661 0.782348\n H 0.524362 -0.201332 -0.936416\n H 0.539335 1.088493 0.270309\n H 5.475439 0.020395 0.994741\n H 5.166199 -1.155988 -1.845897\n H 6.662571 -1.199408 -0.798136\n H 5.154986 1.318648 -1.768696\n H 7.594201 1.004520 0.104875\n H 6.801963 2.544955 -0.242250\n H 7.686966 1.696065 -1.515888"
  },
  {
    "path": "test/qm7/1334.xyz",
    "content": "19\ncharge = 0\n C 2.158966 -2.798689 -1.120046\n C 2.801663 -1.660275 -1.341410\n C 3.278591 -0.719806 -0.285239\n C 4.784314 -0.526890 -0.302610\n C 5.438707 0.334357 0.796743\n C 6.619065 -0.654944 0.809038\n C 5.700728 -1.689474 0.131144\n H 1.846810 -3.443527 -1.933526\n H 1.917586 -3.124972 -0.112798\n H 3.024450 -1.374451 -2.368927\n H 2.969041 -1.083795 0.700888\n H 2.800568 0.258915 -0.426730\n H 5.098561 -0.162961 -1.287571\n H 4.863862 0.278252 1.725740\n H 5.642844 1.383742 0.575909\n H 7.057188 -0.915013 1.773690\n H 7.419563 -0.330492 0.140393\n H 5.198760 -2.322024 0.868967\n H 6.123424 -2.330573 -0.643656"
  },
  {
    "path": "test/qm7/1335.xyz",
    "content": "17\ncharge = 0\n C 4.894839 -1.357397 -1.983969\n C 4.336057 -0.730175 -1.125771\n C 3.677156 0.015304 -0.065828\n C 4.179885 -0.350318 1.321636\n C 3.473916 0.268565 2.544003\n C 3.664630 -1.074311 3.274009\n C 3.859127 -1.742330 1.899373\n H 5.386455 -1.911097 -2.748168\n H 2.596802 -0.165101 -0.117927\n H 3.820624 1.088376 -0.239015\n H 5.256870 -0.166393 1.377865\n H 2.417523 0.456316 2.329931\n H 3.905771 1.167747 2.986773\n H 2.849778 -1.431654 3.904847\n H 4.587190 -1.084049 3.858350\n H 2.911982 -2.118920 1.502501\n H 4.612994 -2.523964 1.801692"
  },
  {
    "path": "test/qm7/1336.xyz",
    "content": "19\ncharge = 0\n C 0.813320 -0.966723 -1.612675\n C 2.296201 -1.101540 -1.555450\n C 3.079882 -0.569798 -0.623178\n C 4.555012 -0.701200 -0.562342\n C 5.424027 0.575065 -0.435129\n C 6.367115 -0.202097 0.499927\n C 5.217656 -1.194450 0.748355\n H 0.324820 -1.946001 -1.576929\n H 0.494323 -0.493516 -2.547138\n H 0.434978 -0.367654 -0.781935\n H 2.760491 -1.686346 -2.349232\n H 2.621059 0.017045 0.174709\n H 4.911092 -1.305099 -1.403162\n H 4.882301 1.355853 0.105808\n H 5.830664 1.004357 -1.352430\n H 6.785347 0.323847 1.359210\n H 7.184854 -0.668266 -0.054464\n H 4.619100 -0.900787 1.615074\n H 5.450248 -2.257668 0.829261"
  },
  {
    "path": "test/qm7/1337.xyz",
    "content": "19\ncharge = 0\n C 3.485617 2.186160 -0.457920\n C 3.341888 0.745765 -0.074590\n C 3.019476 0.371979 1.160016\n C 3.581534 -0.229164 -1.179827\n C 4.984232 -0.291185 -1.839489\n C 4.771805 -1.804698 -2.020358\n C 3.692837 -1.742839 -0.923351\n H 3.303858 2.849152 0.388820\n H 2.783863 2.447528 -1.257189\n H 4.489387 2.389228 -0.845136\n H 2.846985 1.103054 1.942436\n H 2.910696 -0.671780 1.430731\n H 2.841627 -0.049748 -1.971104\n H 5.763922 -0.083960 -1.101787\n H 5.164912 0.316308 -2.727724\n H 5.626937 -2.461748 -1.857463\n H 4.337934 -2.031666 -2.996713\n H 4.124925 -1.940705 0.060408\n H 2.794967 -2.350981 -1.043057"
  },
  {
    "path": "test/qm7/1338.xyz",
    "content": "17\ncharge = 0\n C 0.939408 -0.098264 -0.039422\n C 2.390047 -0.100700 -0.001774\n C 3.593642 -0.102728 0.024907\n C 5.038223 -0.104874 0.084748\n C 5.771595 0.976354 0.919417\n C 6.803136 -0.094192 1.317288\n C 5.767352 -1.169513 0.944083\n H 0.571578 -0.173935 -1.065979\n H 0.536364 0.821254 0.393024\n H 0.529715 -0.939762 0.525376\n H 5.450367 -0.117354 -0.929766\n H 5.158077 1.278164 1.770130\n H 6.116398 1.867557 0.393619\n H 7.178568 -0.083171 2.340847\n H 7.654827 -0.103743 0.633286\n H 5.152710 -1.449286 1.801493\n H 6.108593 -2.073916 0.438904"
  },
  {
    "path": "test/qm7/1339.xyz",
    "content": "19\ncharge = 0\n C 1.465395 0.291610 0.792780\n C 2.438871 -0.030994 -0.047443\n C 3.160658 0.921913 -0.939984\n C 4.662530 0.974505 -0.661229\n C 5.400652 1.887570 -1.600713\n C 6.855701 1.673171 -1.876360\n C 5.839849 1.385654 -2.942346\n H 0.985409 -0.450874 1.419891\n H 1.110233 1.314146 0.880893\n H 2.763764 -1.069835 -0.099444\n H 2.729324 1.923023 -0.835649\n H 3.014562 0.624001 -1.986010\n H 5.082655 -0.035633 -0.740571\n H 4.824959 1.292438 0.374807\n H 5.075086 2.923875 -1.571110\n H 7.336429 0.828048 -1.397342\n H 7.493421 2.540033 -1.996829\n H 5.638732 0.346564 -3.178055\n H 5.784869 2.054174 -3.792465"
  },
  {
    "path": "test/qm7/1340.xyz",
    "content": "15\ncharge = 0\n C 2.449901 -0.915647 -0.729282\n C 2.004552 0.220250 -0.185958\n C 0.608708 0.421414 0.036331\n C -0.557885 0.626519 0.246986\n C 2.880566 1.350318 0.227804\n C 4.268582 1.517601 -0.297774\n C 3.189003 2.454664 -0.745245\n H 1.764440 -1.697430 -1.030383\n H 3.508807 -1.086078 -0.877872\n H -1.592849 0.796894 0.426876\n H 2.709293 1.677112 1.248710\n H 4.635016 0.801072 -1.021507\n H 5.022706 1.886547 0.385851\n H 2.816320 2.337395 -1.755280\n H 3.192320 3.472259 -0.375667"
  },
  {
    "path": "test/qm7/1341.xyz",
    "content": "17\ncharge = 0\n C 2.317236 1.231430 -0.607319\n C 3.093219 0.165994 -0.406554\n C 3.468872 -0.340392 0.895893\n C 4.247497 -1.410672 1.079066\n C 4.691784 -1.961968 2.371235\n C 5.948986 -1.441854 3.026883\n C 4.611674 -1.189324 3.648781\n H 2.062581 1.568383 -1.604564\n H 1.912501 1.799327 0.224413\n H 3.481476 -0.377662 -1.265749\n H 3.077461 0.194788 1.758358\n H 4.608010 -1.939353 0.197003\n H 4.558351 -3.036705 2.461489\n H 6.442294 -0.606121 2.546236\n H 6.613620 -2.157874 3.494336\n H 4.227660 -0.177878 3.611764\n H 4.353976 -1.730718 4.550319"
  },
  {
    "path": "test/qm7/1342.xyz",
    "content": "17\ncharge = 0\n C 1.734337 -0.930566 -0.171635\n C 2.923434 -0.361811 -0.344154\n C 3.445613 0.775896 0.427720\n C 2.665370 1.786383 0.813228\n C 4.904210 0.715899 0.710119\n C 5.881399 1.288356 -0.284218\n C 5.711727 1.921151 1.062598\n H 1.414853 -1.763791 -0.786416\n H 1.048973 -0.589027 0.596937\n H 3.602090 -0.773970 -1.089081\n H 1.621942 1.828756 0.524049\n H 3.047971 2.600839 1.416286\n H 5.223048 -0.216933 1.167448\n H 5.465731 1.814295 -1.135160\n H 6.789129 0.734425 -0.489173\n H 5.210910 2.879900 1.102251\n H 6.504973 1.801488 1.789701"
  },
  {
    "path": "test/qm7/1343.xyz",
    "content": "15\ncharge = 0\n C 1.018260 0.025434 0.171479\n C 2.324348 0.156907 -0.065087\n C 3.024932 -0.460397 -1.128764\n C 3.657923 -0.969056 -2.022938\n C 4.394933 -1.576695 -3.084950\n C 4.020059 -2.958748 -3.567879\n C 3.744284 -1.779931 -4.433746\n H 0.554322 0.531718 1.008676\n H 0.386145 -0.586509 -0.460817\n H 2.922786 0.781252 0.594833\n H 5.453559 -1.340113 -3.099977\n H 3.183528 -3.435459 -3.074555\n H 4.832657 -3.621439 -3.837365\n H 2.718918 -1.449549 -4.533133\n H 4.364647 -1.621103 -5.306676"
  },
  {
    "path": "test/qm7/1344.xyz",
    "content": "17\ncharge = 0\n C 0.895984 -0.198705 -0.028079\n C 2.080883 -0.004786 -0.050536\n C 3.518538 0.201033 -0.086698\n C 4.289782 -1.028910 -0.573417\n C 5.774204 -0.796597 -0.594573\n C 6.576694 -0.976166 0.658851\n C 6.716622 -1.952018 -0.471178\n H -0.154837 -0.364672 -0.006350\n H 3.869472 0.478792 0.913117\n H 3.741410 1.054339 -0.737123\n H 3.933521 -1.302593 -1.571593\n H 4.060313 -1.876318 0.080576\n H 6.097719 0.007916 -1.249550\n H 6.050475 -1.307805 1.546892\n H 7.396339 -0.295888 0.853560\n H 6.285494 -2.938003 -0.342697\n H 7.630887 -1.936627 -1.051091"
  },
  {
    "path": "test/qm7/1345.xyz",
    "content": "15\ncharge = 0\n C 1.050804 0.345996 0.462980\n C 2.243500 0.350135 0.627050\n C 3.645146 0.396744 0.825956\n C 4.444692 -0.671612 0.746400\n C 5.897551 -0.679755 0.980960\n C 6.618881 0.449289 1.644141\n C 6.433867 -0.836641 2.385204\n H -0.002879 0.333369 0.315695\n H 4.065407 1.373895 1.048996\n H 3.997720 -1.631409 0.497829\n H 6.460138 -1.224649 0.228189\n H 6.043558 1.303876 1.976554\n H 7.608395 0.694705 1.279772\n H 5.706797 -0.850484 3.187526\n H 7.290524 -1.482460 2.532248"
  },
  {
    "path": "test/qm7/1346.xyz",
    "content": "13\ncharge = 0\n C 0.933596 0.096638 -0.011228\n C 2.139951 0.098376 -0.019727\n C 3.501948 0.100386 -0.029998\n C 4.711884 0.101677 -0.039277\n C 6.136656 0.103331 -0.054013\n C 6.878241 -0.650567 -1.134539\n C 6.876188 0.836858 -1.149919\n H -0.130319 0.095161 -0.002794\n H 6.601892 0.114225 0.926184\n H 6.275036 -1.168719 -1.868094\n H 7.782127 -1.166064 -0.836072\n H 6.271376 1.337999 -1.893881\n H 7.778623 1.360888 -0.862143"
  },
  {
    "path": "test/qm7/1347.xyz",
    "content": "19\ncharge = 0\n C 0.690930 0.207910 0.397040\n C 2.051338 -0.099243 0.922981\n C 3.118956 0.678069 0.786365\n C 4.479628 0.371769 1.322913\n C 4.985321 1.430248 2.272291\n C 6.456015 1.622921 2.471453\n C 5.656696 2.657553 1.736236\n H -0.048247 0.238460 1.204128\n H 0.354357 -0.561918 -0.305033\n H 0.670753 1.170057 -0.118801\n H 2.161970 -1.042324 1.458111\n H 3.015063 1.625843 0.257974\n H 5.193302 0.289540 0.492020\n H 4.467399 -0.603946 1.820744\n H 4.362085 1.577974 3.149038\n H 7.126152 0.997961 1.892408\n H 6.815877 1.863625 3.463988\n H 5.790768 2.726977 0.662584\n H 5.471928 3.606113 2.224760"
  },
  {
    "path": "test/qm7/1348.xyz",
    "content": "19\ncharge = 0\n C 0.668561 0.242582 0.619251\n C 2.107456 0.176830 0.234689\n C 3.040589 1.128439 0.336426\n C 2.781069 2.493451 0.895228\n C 4.423464 0.823044 -0.107929\n C 5.246067 1.792486 -0.917097\n C 5.634100 1.486877 0.491821\n H 0.025067 0.020602 -0.238726\n H 0.371666 1.213595 1.015230\n H 0.435914 -0.508459 1.381956\n H 2.426009 -0.779701 -0.177006\n H 1.717818 2.701864 0.998990\n H 3.207167 3.274430 0.259201\n H 3.238146 2.605035 1.883709\n H 4.563048 -0.217625 -0.381311\n H 4.827099 2.768503 -1.127285\n H 5.845688 1.384099 -1.720989\n H 5.473692 2.258763 1.233879\n H 6.508981 0.873706 0.668665"
  },
  {
    "path": "test/qm7/1349.xyz",
    "content": "19\ncharge = 0\n C 3.758146 2.189039 -0.372720\n C 3.189604 0.805946 -0.316148\n C 2.514916 0.281125 -1.334472\n C 3.411662 0.037821 0.957034\n C 4.866002 -0.185786 1.298903\n C 5.265699 -1.405499 2.069352\n C 5.626627 -1.280154 0.618643\n H 3.495585 2.691818 -1.304192\n H 4.849471 2.169950 -0.293113\n H 3.392403 2.795786 0.462813\n H 2.347347 0.836667 -2.251112\n H 2.103796 -0.721513 -1.283833\n H 2.910783 -0.932322 0.883360\n H 2.934163 0.575969 1.787282\n H 5.429743 0.714108 1.523473\n H 4.484392 -2.107674 2.336614\n H 6.056376 -1.317202 2.804169\n H 5.085294 -1.892362 -0.093431\n H 6.664591 -1.109616 0.361288"
  },
  {
    "path": "test/qm7/1350.xyz",
    "content": "19\ncharge = 0\n C 0.798507 -0.277812 0.434791\n C 2.241183 -0.100035 -0.033820\n C 3.050759 -1.327927 0.248052\n C 4.105709 -1.385447 1.048266\n C 2.287913 0.245267 -1.506706\n C 2.123994 1.667364 -1.946353\n C 3.455915 0.987481 -2.070054\n H 0.753651 -0.474199 1.508032\n H 0.325367 -1.119781 -0.079301\n H 0.210431 0.617504 0.219236\n H 2.689316 0.735245 0.519323\n H 2.722007 -2.234178 -0.261027\n H 4.464361 -0.506316 1.575595\n H 4.649843 -2.309250 1.208157\n H 1.842120 -0.506552 -2.153280\n H 2.013053 2.421234 -1.174912\n H 1.563659 1.870374 -2.850708\n H 4.238814 1.279439 -1.379419\n H 3.809589 0.725387 -3.059384"
  },
  {
    "path": "test/qm7/1351.xyz",
    "content": "19\ncharge = 0\n C 0.894828 0.035396 -0.179078\n C 2.374272 -0.058033 0.033729\n C 2.793350 -0.149420 1.467468\n C 3.215476 -0.056426 -1.002913\n C 4.682567 -0.139610 -0.985200\n C 5.388653 -0.874818 -2.095840\n C 5.472194 0.612702 -2.025819\n H 0.381251 -0.835581 0.243667\n H 0.640850 0.099511 -1.238317\n H 0.479974 0.915120 0.325967\n H 2.341053 -1.026171 1.944144\n H 2.438995 0.723325 2.027130\n H 3.872414 -0.216035 1.598471\n H 2.779864 0.015098 -1.999710\n H 5.151407 -0.211604 -0.011518\n H 4.769724 -1.314387 -2.868893\n H 6.266903 -1.454650 -1.840441\n H 4.910702 1.189291 -2.751174\n H 6.408442 1.063972 -1.721562"
  },
  {
    "path": "test/qm7/1352.xyz",
    "content": "17\ncharge = 0\n C 1.081329 0.114174 -0.028953\n C 2.608598 0.027505 0.029263\n C 3.085017 -1.150144 -0.685905\n C 3.460539 -2.124761 -1.279114\n C 3.244445 1.314605 -0.469324\n C 4.650366 1.371189 -0.972025\n C 3.504597 1.552069 -1.923371\n H 0.621395 -0.790201 0.372212\n H 0.746692 0.242400 -1.060019\n H 0.732309 0.969133 0.554815\n H 2.903088 -0.098302 1.079846\n H 3.793042 -2.992078 -1.798587\n H 2.909622 2.178353 0.097213\n H 5.196508 0.437491 -1.033150\n H 5.250136 2.234704 -0.712788\n H 3.301744 0.736066 -2.606943\n H 3.312863 2.539708 -2.323672"
  },
  {
    "path": "test/qm7/1353.xyz",
    "content": "17\ncharge = 0\n C 0.858372 -0.017180 0.022575\n C 2.308256 -0.032142 -0.041536\n C 3.509669 -0.046329 -0.092427\n C 4.964258 -0.060369 -0.171917\n C 5.486019 -0.258991 -1.576197\n C 6.850831 -0.837687 -1.778359\n C 5.631559 -1.640652 -2.126137\n H 0.420431 -0.144092 -0.970831\n H 0.491406 0.927788 0.431389\n H 0.484192 -0.824214 0.657775\n H 5.354534 -0.859240 0.470021\n H 5.357504 0.877388 0.238069\n H 5.174795 0.506756 -2.278762\n H 7.410624 -1.126360 -0.896005\n H 7.460646 -0.451581 -2.585599\n H 5.367433 -2.466913 -1.476431\n H 5.406570 -1.805873 -3.172218"
  },
  {
    "path": "test/qm7/1354.xyz",
    "content": "19\ncharge = 0\n C 1.903271 1.239737 0.351662\n C 2.574235 -0.080015 -0.014268\n C 3.057693 -0.834068 1.180399\n C 4.320955 -1.177599 1.406434\n C 4.834523 -1.897754 2.590702\n C 5.371916 -1.131279 3.771060\n C 4.103939 -1.919881 3.894885\n H 1.527634 1.751917 -0.537341\n H 2.604709 1.907483 0.857527\n H 1.056952 1.077434 1.024688\n H 3.411580 0.101777 -0.695065\n H 1.854793 -0.700374 -0.563427\n H 2.298873 -1.106795 1.912960\n H 5.070792 -0.913023 0.660303\n H 5.394733 -2.798475 2.352658\n H 5.285211 -0.052115 3.736439\n H 6.263811 -1.501670 4.261428\n H 3.177581 -1.364818 3.971015\n H 4.123497 -2.835494 4.472641"
  },
  {
    "path": "test/qm7/1355.xyz",
    "content": "19\ncharge = 0\n C 2.304169 -0.266599 -1.099963\n C 2.345464 0.177223 0.358728\n C 3.109192 -0.754781 1.259458\n C 2.508478 -1.397531 2.257636\n C 4.555043 -0.893517 0.948880\n C 5.440057 -1.913810 1.589742\n C 5.061248 -2.072290 0.152689\n H 1.741356 0.447786 -1.705339\n H 1.823344 -1.243174 -1.195904\n H 3.307397 -0.346666 -1.523054\n H 1.327153 0.287841 0.740573\n H 2.808011 1.171159 0.412935\n H 1.444333 -1.284291 2.433293\n H 3.048567 -2.049242 2.933983\n H 5.035840 0.049753 0.701299\n H 5.002058 -2.599511 2.303217\n H 6.455348 -1.618334 1.822875\n H 4.338789 -2.841919 -0.089347\n H 5.811774 -1.894796 -0.608181"
  },
  {
    "path": "test/qm7/1356.xyz",
    "content": "17\ncharge = 0\n C 1.169035 -0.242796 -0.197128\n C 2.495837 0.412799 0.177943\n C 3.102954 -0.156518 1.371305\n C 3.590502 -0.638223 2.361885\n C 4.174944 -1.206507 3.540316\n C 4.022182 -2.680486 3.824398\n C 5.353214 -2.141804 3.423947\n H 0.753870 0.218967 -1.095763\n H 0.442684 -0.137955 0.610659\n H 1.303875 -1.308551 -0.390110\n H 2.345327 1.486379 0.336290\n H 3.199319 0.328381 -0.657830\n H 4.172867 -0.556362 4.409120\n H 3.469833 -3.261878 3.098061\n H 3.871599 -2.973259 4.855869\n H 5.708077 -2.355702 2.424426\n H 6.126782 -2.060985 4.177211"
  },
  {
    "path": "test/qm7/1357.xyz",
    "content": "13\ncharge = 0\n C 0.993029 0.257348 0.142251\n C 2.307473 0.076759 0.010535\n C 3.072548 -0.887516 0.893722\n C 3.669859 -1.991836 0.158979\n C 4.155402 -2.906108 -0.447065\n C 3.067556 0.796236 -0.954166\n C 3.744108 1.393343 -1.749023\n H 0.426794 -0.297226 0.881396\n H 0.456963 0.958347 -0.484657\n H 2.395419 -1.279942 1.657389\n H 3.864744 -0.340218 1.417029\n H 4.587553 -3.714275 -0.987936\n H 4.334582 1.921368 -2.459843"
  },
  {
    "path": "test/qm7/1358.xyz",
    "content": "15\ncharge = 0\n C 1.205421 -0.431107 0.250926\n C 2.515991 -0.197507 0.192620\n C 3.116403 0.890435 -0.550523\n C 4.427853 1.123685 -0.602360\n C 5.053196 2.259075 -1.355294\n C 6.070152 1.816752 -2.299918\n C 6.909231 1.437018 -3.069379\n H 0.801355 -1.259331 0.819773\n H 0.495541 0.201884 -0.271939\n H 3.199537 -0.852479 0.728658\n H 2.436402 1.545351 -1.093406\n H 5.112572 0.465658 -0.072521\n H 5.520904 2.956924 -0.648171\n H 4.281355 2.825398 -1.885672\n H 7.650889 1.102853 -3.755495"
  },
  {
    "path": "test/qm7/1359.xyz",
    "content": "15\ncharge = 0\n C 1.177067 0.856576 -0.037088\n C 2.276828 0.385287 -0.616194\n C 2.739337 -1.005181 -0.545813\n C 1.911716 -2.047800 -0.551881\n C 4.238412 -1.205960 -0.470882\n C 4.948313 -0.662175 -1.619584\n C 5.525654 -0.211161 -2.570383\n H 0.891084 1.896579 -0.140138\n H 0.535362 0.223375 0.566482\n H 2.919093 1.067025 -1.169856\n H 0.840203 -1.913786 -0.641712\n H 2.282324 -3.064398 -0.484277\n H 4.459228 -2.272943 -0.380962\n H 4.624519 -0.724379 0.436084\n H 6.039761 0.184123 -3.414206"
  },
  {
    "path": "test/qm7/1360.xyz",
    "content": "17\ncharge = 0\n C 1.298310 -0.175694 -0.704632\n C 2.265191 -0.660200 0.060132\n C 3.105334 0.156604 1.006871\n C 2.821123 -0.272305 2.426295\n C 3.723983 -0.567725 3.350401\n C 4.553845 0.045063 0.637586\n C 5.338455 1.066425 0.328506\n H 0.720619 -0.815912 -1.361225\n H 1.051031 0.881567 -0.704623\n H 2.488846 -1.725387 0.036306\n H 2.796423 1.205258 0.906474\n H 1.763365 -0.332390 2.673968\n H 4.788462 -0.513576 3.149300\n H 3.423735 -0.862366 4.349259\n H 4.959558 -0.965105 0.621481\n H 4.969716 2.087548 0.333695\n H 6.377595 0.920503 0.056886"
  },
  {
    "path": "test/qm7/1361.xyz",
    "content": "15\ncharge = 0\n C 1.423800 0.585955 0.775545\n C 2.286925 -0.014141 -0.027904\n C 3.047783 -1.267536 0.331332\n C 2.660931 -2.405982 -0.581483\n C 2.064009 -3.514159 -0.173696\n C 4.487751 -1.025091 0.256413\n C 5.667416 -0.820613 0.169251\n H 0.894109 1.479529 0.467156\n H 1.215222 0.207928 1.771448\n H 2.486049 0.385803 -1.018919\n H 2.793490 -1.545423 1.360134\n H 2.901387 -2.265139 -1.632225\n H 1.821244 -3.678622 0.871416\n H 1.796924 -4.299640 -0.870714\n H 6.714262 -0.641379 0.101427"
  },
  {
    "path": "test/qm7/1362.xyz",
    "content": "13\ncharge = 0\n C 1.371164 -1.045778 -0.277868\n C 2.211091 -0.073770 0.034033\n C 2.979204 0.727826 -0.995501\n C 2.611293 2.143857 -0.931441\n C 2.286915 3.296199 -0.866685\n C 4.422222 0.546126 -0.824378\n C 5.598800 0.374318 -0.671231\n H 0.839853 -1.596501 0.489097\n H 1.182635 -1.327869 -1.308836\n H 2.395020 0.203248 1.067347\n H 2.705963 0.351522 -1.989629\n H 2.003984 4.320736 -0.811313\n H 6.644655 0.227086 -0.539694"
  },
  {
    "path": "test/qm7/1363.xyz",
    "content": "13\ncharge = 0\n C 0.891301 -0.056984 -0.425048\n C 2.043430 -0.047975 0.244548\n C 2.762812 1.122233 0.594825\n C 3.404630 2.090680 0.911658\n C 4.161736 3.278811 1.282731\n C 5.390228 2.987511 2.013325\n C 6.402680 2.763478 2.614494\n H 0.394990 -0.990439 -0.659440\n H 0.419283 0.861396 -0.753069\n H 2.488683 -0.989132 0.558262\n H 3.530061 3.937341 1.891307\n H 4.408488 3.849800 0.379333\n H 7.300477 2.558491 3.147964"
  },
  {
    "path": "test/qm7/1364.xyz",
    "content": "17\ncharge = 0\n C 1.153456 -0.629656 -1.638259\n C 2.357744 -0.256959 -2.047293\n C 3.139637 0.889922 -1.480765\n C 4.432387 0.444802 -0.875322\n C 5.642958 0.838358 -1.277122\n C 6.882993 0.388421 -0.680807\n C 8.093656 0.782975 -1.074667\n H 0.638322 -1.472778 -2.083787\n H 0.636345 -0.100133 -0.843557\n H 2.848594 -0.814737 -2.842444\n H 2.528136 1.395004 -0.723633\n H 3.347078 1.621637 -2.269869\n H 4.356109 -0.266200 -0.053952\n H 5.725358 1.545164 -2.101967\n H 6.794509 -0.319250 0.141151\n H 8.219238 1.487267 -1.890970\n H 8.993779 0.416642 -0.596738"
  },
  {
    "path": "test/qm7/1365.xyz",
    "content": "15\ncharge = 0\n C 1.320902 0.751458 -0.815919\n C 2.238209 0.278550 0.015208\n C 3.144357 -0.879389 -0.279259\n C 4.583773 -0.478600 -0.276579\n C 5.501424 -0.976986 0.555582\n C 6.864891 -0.591625 0.562070\n C 8.028908 -0.287096 0.594179\n H 0.695683 1.595567 -0.549264\n H 1.159348 0.307844 -1.793823\n H 2.376985 0.751653 0.985149\n H 2.880874 -1.295765 -1.258475\n H 2.989918 -1.670436 0.463146\n H 4.880509 0.279374 -0.997015\n H 5.210566 -1.731791 1.283638\n H 9.056352 -0.011047 0.615352"
  },
  {
    "path": "test/qm7/1366.xyz",
    "content": "17\ncharge = 0\n C 2.188863 -1.367671 -2.564578\n C 2.881498 -0.614780 -1.722562\n C 3.466301 -1.085946 -0.424017\n C 4.893650 -0.652505 -0.206871\n C 5.189893 0.311625 0.670116\n C 5.965571 -1.291451 -0.964117\n C 5.823236 -2.268021 -1.858285\n H 1.766108 -0.958022 -3.474456\n H 2.016193 -2.422912 -2.373391\n H 3.035058 0.438097 -1.950991\n H 3.386513 -2.176126 -0.361473\n H 2.865082 -0.677262 0.395453\n H 4.422554 0.800227 1.259904\n H 6.213111 0.637528 0.822618\n H 6.964890 -0.918692 -0.750155\n H 4.853235 -2.669119 -2.125723\n H 6.684132 -2.689081 -2.363470"
  },
  {
    "path": "test/qm7/1367.xyz",
    "content": "15\ncharge = 0\n C 1.293879 0.012149 -0.865983\n C 2.255553 -0.011484 0.044781\n C 3.339791 -1.042022 0.103081\n C 4.726644 -0.442769 0.087601\n C 5.595158 -0.669203 -0.899622\n C 5.072820 0.384796 1.195482\n C 5.321467 1.070903 2.152196\n H 0.527254 0.778179 -0.859070\n H 1.236486 -0.734969 -1.651806\n H 2.286225 0.755390 0.815360\n H 3.240931 -1.738833 -0.732294\n H 3.231188 -1.620165 1.029774\n H 5.326986 -1.299478 -1.739632\n H 6.586045 -0.233000 -0.890511\n H 5.557884 1.680706 2.991843"
  },
  {
    "path": "test/qm7/1368.xyz",
    "content": "15\ncharge = 0\n C 1.330824 -0.870634 -0.125236\n C 2.265317 0.066142 -0.093168\n C 3.043194 0.441236 1.136756\n C 4.482515 0.367205 0.934595\n C 5.672428 0.296265 0.752529\n C 7.070146 0.248837 0.519451\n C 7.894132 -0.663946 1.033784\n H 0.788720 -1.096267 -1.035990\n H 1.074152 -1.448188 0.757498\n H 2.511411 0.621461 -0.994403\n H 2.750274 -0.204439 1.970628\n H 2.784153 1.467426 1.429474\n H 7.472524 1.025199 -0.127308\n H 7.531572 -1.452866 1.681834\n H 8.954431 -0.638331 0.814767"
  },
  {
    "path": "test/qm7/1369.xyz",
    "content": "13\ncharge = 0\n C 1.463600 0.678986 -0.781063\n C 2.376253 0.127673 0.002583\n C 3.169911 -1.095701 -0.363159\n C 4.603414 -0.877863 -0.285008\n C 5.792465 -0.679585 -0.209145\n C 7.135705 -0.460900 -0.127007\n C 8.323502 -0.267244 -0.053565\n H 0.906886 1.554402 -0.468491\n H 1.239604 0.276527 -1.764058\n H 2.590697 0.555667 0.978015\n H 2.902917 -1.425193 -1.372696\n H 2.907920 -1.919385 0.314178\n H 9.371826 -0.096473 0.010124"
  },
  {
    "path": "test/qm7/1370.xyz",
    "content": "19\ncharge = 0\n C 1.536068 -0.926886 -0.567470\n C 2.416874 -0.172482 0.074794\n C 3.101378 -0.540038 1.348561\n C 4.620391 -0.593585 1.210072\n C 5.322502 -0.914294 2.526747\n C 6.809535 -0.912646 2.404863\n C 7.599829 -1.948628 2.649041\n H 1.078776 -0.602811 -1.495197\n H 1.237390 -1.898362 -0.184717\n H 2.688104 0.794187 -0.348405\n H 2.725235 -1.505590 1.703229\n H 2.847763 0.198043 2.121185\n H 4.984824 0.367785 0.828425\n H 4.892388 -1.342468 0.459415\n H 4.985013 -1.886359 2.901924\n H 5.020248 -0.168015 3.273568\n H 7.258107 0.024137 2.075722\n H 7.197246 -2.902592 2.976689\n H 8.675648 -1.882885 2.534545"
  },
  {
    "path": "test/qm7/1371.xyz",
    "content": "17\ncharge = 0\n C 1.339378 0.386077 -1.240396\n C 2.197326 -0.102075 -0.355803\n C 3.013085 -1.337967 -0.540537\n C 4.512875 -1.066384 -0.477719\n C 5.335056 -2.347870 -0.616554\n C 6.767928 -2.116057 -0.555707\n C 7.948397 -1.903107 -0.502560\n H 0.779936 1.294274 -1.048415\n H 1.163352 -0.108791 -2.190906\n H 2.344441 0.429051 0.583814\n H 2.757885 -1.807396 -1.496613\n H 2.754521 -2.061428 0.244196\n H 4.764871 -0.580520 0.469959\n H 4.795286 -0.366800 -1.269246\n H 5.092980 -2.839649 -1.565680\n H 5.053234 -3.053456 0.173504\n H 8.995448 -1.719102 -0.456338"
  },
  {
    "path": "test/qm7/1372.xyz",
    "content": "11\ncharge = 0\n C 0.977100 -0.063678 -0.076323\n C 2.172712 -0.002704 -0.099316\n C 3.638559 0.051956 -0.118694\n C 4.154596 0.247801 -1.477905\n C 4.584374 0.391322 -2.586249\n C 4.154289 1.066332 0.807145\n C 4.583828 1.880991 1.572365\n H -0.086048 -0.113487 -0.059002\n H 4.005313 -0.924563 0.231155\n H 4.962591 0.525240 -3.572193\n H 4.962185 2.610590 2.248826"
  },
  {
    "path": "test/qm7/1373.xyz",
    "content": "13\ncharge = 0\n C 2.797192 -2.588587 1.161434\n C 3.196143 -1.561614 0.686311\n C 3.680376 -0.306377 0.128719\n C 4.203860 0.625401 1.178439\n C 5.425844 1.158012 1.145992\n C 5.927337 2.055526 2.120729\n C 6.384175 2.819650 2.930210\n H 2.446142 -3.502072 1.579770\n H 2.852450 0.177051 -0.406406\n H 4.457376 -0.507922 -0.615193\n H 3.532378 0.865956 1.996876\n H 6.101040 0.904523 0.331180\n H 6.780585 3.493251 3.652451"
  },
  {
    "path": "test/qm7/1374.xyz",
    "content": "11\ncharge = 0\n C 0.968108 -0.070402 0.141916\n C 2.163891 -0.056441 0.066719\n C 3.620384 -0.042050 -0.010181\n C 4.127144 0.207495 -1.350847\n C 4.558185 0.413629 -2.458316\n C 5.044728 0.646691 -3.710572\n C 5.475484 0.852658 -4.817235\n H -0.094463 -0.081712 0.203299\n H 4.012226 -1.000719 0.350963\n H 4.012138 0.722539 0.671687\n H 5.854574 1.034611 -5.794841"
  },
  {
    "path": "test/qm7/1375.xyz",
    "content": "15\ncharge = 0\n C 0.996454 -0.010867 -0.133082\n C 2.196432 -0.026266 -0.104648\n C 3.647457 -0.058026 -0.048482\n C 4.179936 -0.780603 1.188320\n C 5.707899 -0.792767 1.211120\n C 6.251273 -1.472254 2.374168\n C 6.680684 -2.037818 3.342021\n H -0.067202 0.005374 -0.161968\n H 4.028384 0.969636 -0.068717\n H 4.029509 -0.544199 -0.953621\n H 3.803865 -1.806062 1.205352\n H 3.802697 -0.292758 2.089974\n H 6.086021 0.235898 1.189211\n H 6.087175 -1.277915 0.304267\n H 7.065615 -2.539072 4.198195"
  },
  {
    "path": "test/qm7/1376.xyz",
    "content": "17\ncharge = 0\n C 1.067111 1.005719 -0.586894\n C 2.369154 0.485828 -0.090075\n C 2.686058 -0.776536 0.252472\n C 1.713486 -1.866574 0.248200\n C 2.004079 -3.157845 0.406185\n C 4.056354 -1.090198 0.690563\n C 5.167253 -0.659259 0.102471\n H 1.196073 1.463824 -1.573617\n H 0.690084 1.796084 0.070642\n H 0.296615 0.241595 -0.677449\n H 3.157547 1.228157 0.007678\n H 0.673123 -1.591665 0.107558\n H 3.022162 -3.508365 0.533261\n H 1.223894 -3.909418 0.400305\n H 4.140421 -1.732708 1.564786\n H 5.135043 -0.058947 -0.800725\n H 6.145334 -0.901483 0.501641"
  },
  {
    "path": "test/qm7/1377.xyz",
    "content": "15\ncharge = 0\n C 1.062178 -0.075651 -0.518252\n C 2.526081 -0.185905 -0.293431\n C 3.162585 -0.708170 0.774479\n C 2.480646 -1.276341 1.936946\n C 3.091589 -1.795791 2.999175\n C 4.591238 -0.712040 0.781847\n C 5.793679 -0.724464 0.806859\n H 0.779695 0.972083 -0.666617\n H 0.461094 -0.474139 0.297058\n H 0.779340 -0.601918 -1.436184\n H 3.153451 0.203494 -1.090134\n H 1.396773 -1.263353 1.910866\n H 4.173033 -1.830122 3.068913\n H 2.521361 -2.200115 3.826439\n H 6.857777 -0.729518 0.817817"
  },
  {
    "path": "test/qm7/1378.xyz",
    "content": "21\ncharge = 0\n C 0.888966 -0.260689 0.120001\n C 2.363822 -0.086879 0.262463\n C 3.032477 0.796579 1.006862\n C 2.374258 1.823931 1.876590\n C 4.546715 0.787182 0.994465\n C 5.131148 2.089851 0.450862\n C 5.136724 0.469014 2.367299\n H 0.583690 -0.139598 -0.924715\n H 0.311486 0.444207 0.717447\n H 0.587715 -1.271489 0.414654\n H 2.960550 -0.782268 -0.326837\n H 1.287853 1.770936 1.835786\n H 2.667067 2.836151 1.581573\n H 2.671936 1.704005 2.922706\n H 4.846601 -0.017116 0.313354\n H 4.924651 2.931939 1.116895\n H 4.721538 2.328242 -0.533477\n H 6.217405 2.010351 0.356338\n H 4.929840 1.264678 3.088039\n H 6.223137 0.366358 2.301050\n H 4.731623 -0.463606 2.766855"
  },
  {
    "path": "test/qm7/1379.xyz",
    "content": "19\ncharge = 0\n C 0.977769 0.130231 -0.241214\n C 2.450516 0.340629 -0.174344\n C 3.166842 0.952808 0.781173\n C 2.542581 1.554879 2.004162\n C 4.633068 1.056133 0.655631\n C 5.305321 0.468644 -0.551201\n C 5.376518 1.659757 1.589777\n H 0.746428 -0.938530 -0.305555\n H 0.566786 0.586721 -1.148196\n H 0.435606 0.537257 0.611133\n H 2.991641 -0.064910 -1.023877\n H 1.461516 1.434538 2.016485\n H 2.759028 2.625165 2.067323\n H 2.939149 1.093673 2.913215\n H 4.942326 0.926189 -1.476015\n H 5.123048 -0.607053 -0.628956\n H 6.382888 0.625027 -0.498026\n H 4.950041 2.101724 2.480730\n H 6.453025 1.727329 1.482563"
  },
  {
    "path": "test/qm7/1380.xyz",
    "content": "17\ncharge = 0\n C 1.018338 -0.151283 -0.033175\n C 2.508835 -0.034744 -0.081815\n C 3.195155 1.050956 -0.465748\n C 2.548311 2.330779 -0.910649\n C 4.620496 1.041126 -0.469613\n C 5.825560 1.083274 -0.490517\n C 7.274826 1.114073 -0.508698\n H 0.717665 -1.140935 0.311623\n H 0.562831 0.005160 -1.015941\n H 0.572147 0.581418 0.646478\n H 3.084017 -0.904345 0.219976\n H 1.460776 2.267470 -0.883743\n H 2.856364 2.580601 -1.929669\n H 2.863493 3.160430 -0.271842\n H 7.685423 0.909619 0.483885\n H 7.643161 2.092175 -0.828381\n H 7.676023 0.364245 -1.196061"
  },
  {
    "path": "test/qm7/1382.xyz",
    "content": "17\ncharge = 0\n C 0.773869 0.161586 -0.348971\n C 2.254300 0.030589 -0.236680\n C 2.950197 -0.912695 0.396664\n C 2.369616 -2.065809 1.148655\n C 4.462143 -0.868284 0.366836\n C 5.068176 -0.756365 1.687141\n C 5.559993 -0.661689 2.778366\n H 0.438101 1.113564 0.074920\n H 0.233498 -0.637740 0.157259\n H 0.463959 0.162689 -1.399013\n H 2.822667 0.812522 -0.737977\n H 1.281166 -2.061073 1.156919\n H 2.720753 -2.059340 2.184829\n H 2.701266 -3.014580 0.712207\n H 4.795753 -0.030520 -0.252101\n H 4.844111 -1.781635 -0.108678\n H 5.999331 -0.574632 3.743643"
  },
  {
    "path": "test/qm7/1383.xyz",
    "content": "13\ncharge = 0\n C 1.008902 -0.031657 0.054105\n C 2.493071 0.039071 -0.016503\n C 3.176965 0.854714 -0.842548\n C 2.501712 1.736740 -1.737107\n C 1.923611 2.476885 -2.487961\n C 4.603351 0.872987 -0.860225\n C 5.804756 0.899283 -0.886119\n H 0.680831 -0.761772 0.793093\n H 0.581530 -0.305544 -0.915367\n H 0.580779 0.940857 0.315779\n H 3.076175 -0.603335 0.634909\n H 1.419144 3.134657 -3.155554\n H 6.868502 0.920685 -0.906993"
  },
  {
    "path": "test/qm7/1384.xyz",
    "content": "19\ncharge = 0\n C 0.741587 -0.818120 -0.634607\n C 2.223407 -0.736052 -0.529683\n C 3.014099 -1.701257 -0.051222\n C 4.453381 -1.591395 0.038057\n C 5.317074 -2.507060 0.502630\n C 4.926229 -3.850866 1.028554\n C 6.786646 -2.230504 0.524966\n H 0.409182 -0.696456 -1.671245\n H 0.257655 -0.021410 -0.059303\n H 0.367025 -1.776245 -0.268578\n H 2.685467 0.188625 -0.873424\n H 2.546914 -2.621882 0.290345\n H 4.867891 -0.649303 -0.317440\n H 3.852879 -4.030343 1.002753\n H 5.264134 -3.969204 2.064101\n H 5.415711 -4.644023 0.452489\n H 7.020070 -1.239946 0.132170\n H 7.333838 -2.972772 -0.067459\n H 7.182290 -2.297688 1.544917"
  },
  {
    "path": "test/qm7/1385.xyz",
    "content": "17\ncharge = 0\n C 0.692268 1.949966 -0.343474\n C 2.053939 1.364679 -0.456323\n C 3.196603 2.033604 -0.268322\n C 4.507098 1.447198 -0.382564\n C 5.658586 2.114159 -0.194849\n C 6.965431 1.516983 -0.311795\n C 8.115022 2.170378 -0.127429\n H 0.101725 1.432517 0.420218\n H 0.138985 1.847641 -1.283224\n H 0.731440 3.009630 -0.084381\n H 2.111521 0.307705 -0.712638\n H 3.153208 3.091283 -0.011525\n H 4.550990 0.389691 -0.639308\n H 5.620970 3.171562 0.062007\n H 6.991860 0.459737 -0.568858\n H 8.128842 3.224680 0.129796\n H 9.072312 1.674187 -0.227410"
  },
  {
    "path": "test/qm7/1386.xyz",
    "content": "15\ncharge = 0\n C 0.803413 -0.171920 -0.175427\n C 2.287531 -0.228888 -0.209980\n C 3.096369 0.829312 -0.329845\n C 4.532704 0.738576 -0.360124\n C 5.348215 1.800643 -0.480544\n C 6.757391 1.718276 -0.510831\n C 7.961270 1.680146 -0.539649\n H 0.415283 -0.599977 0.754908\n H 0.368547 -0.760198 -0.990445\n H 0.437316 0.852789 -0.259730\n H 2.740196 -1.216147 -0.130628\n H 2.662107 1.824647 -0.410395\n H 4.971498 -0.252748 -0.280038\n H 4.918502 2.796682 -0.561268\n H 9.024157 1.638016 -0.564004"
  },
  {
    "path": "test/qm7/1387.xyz",
    "content": "17\ncharge = 0\n C 1.063431 0.644857 -0.681518\n C 2.519876 0.651817 -0.374660\n C 3.437240 -0.066736 -1.017568\n C 4.870148 -0.086434 -0.691481\n C 5.304175 -0.130089 0.575801\n C 5.839783 -0.082202 -1.786739\n C 5.555901 0.067280 -3.078993\n H 0.481703 0.322005 0.188298\n H 0.830847 -0.023263 -1.512839\n H 0.708881 1.648697 -0.936648\n H 2.845430 1.306761 0.431548\n H 3.123949 -0.684853 -1.857247\n H 4.614648 -0.182665 1.409301\n H 6.364567 -0.123415 0.802880\n H 6.877545 -0.207232 -1.486641\n H 4.540951 0.212183 -3.431407\n H 6.338915 0.059601 -3.827486"
  },
  {
    "path": "test/qm7/1388.xyz",
    "content": "15\ncharge = 0\n C 0.824942 -0.322626 0.023884\n C 2.281895 -0.524180 -0.192546\n C 3.063665 0.290729 -0.899594\n C 4.496527 0.104202 -1.119647\n C 5.214304 0.974441 -1.846731\n C 5.131927 -1.036587 -0.540060\n C 5.651871 -2.001450 -0.045667\n H 0.594963 -0.245948 1.091680\n H 0.251435 -1.174780 -0.355378\n H 0.463193 0.580977 -0.470176\n H 2.732462 -1.403197 0.263457\n H 2.636868 1.176275 -1.365498\n H 4.740854 1.842596 -2.290293\n H 6.274760 0.835494 -2.009059\n H 6.123833 -2.851744 0.386728"
  },
  {
    "path": "test/qm7/1389.xyz",
    "content": "19\ncharge = 0\n C 1.063761 -0.629299 0.720434\n C 2.537792 -0.529979 0.532169\n C 3.336202 0.280214 1.230759\n C 4.781597 0.412516 1.083136\n C 5.453883 -0.437073 0.050122\n C 5.427066 1.282695 1.875711\n C 6.880349 1.598930 1.921227\n H 0.765457 -1.647915 0.990865\n H 0.527859 -0.384685 -0.202964\n H 0.714391 0.045776 1.504292\n H 2.968440 -1.171828 -0.232856\n H 2.885366 0.915258 1.992599\n H 5.045096 -0.233206 -0.944222\n H 5.283307 -1.498968 0.251804\n H 6.528906 -0.272803 0.009853\n H 4.815480 1.838012 2.585171\n H 7.469384 1.030299 1.202416\n H 7.288009 1.401272 2.918610\n H 7.050767 2.663273 1.725876"
  },
  {
    "path": "test/qm7/1390.xyz",
    "content": "21\ncharge = 0\n C 0.904247 1.730678 -0.928639\n C 2.381993 1.780819 -1.125822\n C 3.245912 0.934668 -0.578365\n C 4.744691 0.917579 -0.726936\n C 5.367574 1.061244 0.666069\n C 5.154198 -0.437683 -1.314012\n C 5.257599 2.034005 -1.627345\n H 0.531736 2.661568 -0.488751\n H 0.615828 0.906227 -0.273359\n H 0.381555 1.606222 -1.882645\n H 2.749984 2.577571 -1.768626\n H 2.852385 0.143652 0.062855\n H 5.012538 0.274707 1.337757\n H 5.110541 2.025245 1.111746\n H 6.457655 0.988443 0.610308\n H 4.793990 -1.260543 -0.690309\n H 6.243382 -0.516786 -1.378096\n H 4.741069 -0.570232 -2.316882\n H 4.997683 3.018528 -1.230165\n H 4.846120 1.953758 -2.636721\n H 6.346801 1.983339 -1.706359"
  },
  {
    "path": "test/qm7/1391.xyz",
    "content": "19\ncharge = 0\n C 0.662289 -0.496957 -0.753542\n C 2.136564 -0.356049 -0.921143\n C 3.047480 -1.163489 -0.391889\n C 4.534773 -1.024974 -0.563098\n C 5.224721 -0.838617 0.781540\n C 5.053834 -2.193744 -1.355928\n C 5.968036 -3.073303 -0.969633\n H 0.229159 0.397341 -0.294063\n H 0.411871 -1.356279 -0.128460\n H 0.165236 -0.622925 -1.720886\n H 2.476752 0.482265 -1.529005\n H 2.722347 -2.008807 0.215372\n H 4.706962 -0.125697 -1.170287\n H 5.051769 -1.697854 1.435359\n H 4.834891 0.047239 1.285939\n H 6.303949 -0.718045 0.660717\n H 4.597476 -2.308253 -2.337303\n H 6.455020 -3.016620 -0.002458\n H 6.266342 -3.889232 -1.617812"
  },
  {
    "path": "test/qm7/1392.xyz",
    "content": "17\ncharge = 0\n C 0.768011 0.244683 0.768425\n C 2.249592 0.169914 0.905919\n C 3.098280 1.117921 0.532570\n C 4.594537 1.019179 0.657340\n C 5.271272 1.029549 -0.718909\n C 5.113274 2.098604 1.494076\n C 5.537470 2.998815 2.166418\n H 0.386980 -0.575591 0.151799\n H 0.455858 1.186687 0.313765\n H 0.278015 0.157206 1.743378\n H 2.649840 -0.739623 1.353075\n H 2.722287 2.040398 0.092705\n H 4.831586 0.070113 1.152861\n H 5.039480 1.953936 -1.251928\n H 4.914521 0.187502 -1.314788\n H 6.355600 0.959167 -0.617424\n H 5.911898 3.792250 2.768596"
  },
  {
    "path": "test/qm7/1393.xyz",
    "content": "15\ncharge = 0\n C 0.834225 0.025239 0.092652\n C 2.309132 -0.059509 -0.059734\n C 3.040822 -1.136092 0.249269\n C 4.442938 -1.215849 0.104058\n C 5.644195 -1.308143 -0.011466\n C 7.044589 -1.445876 -0.134810\n C 7.866114 -0.496946 -0.589780\n H 0.353101 0.236965 -0.867995\n H 0.556494 0.844154 0.764483\n H 0.416024 -0.901530 0.489420\n H 2.819685 0.817574 -0.449494\n H 2.542961 -2.021594 0.640703\n H 7.457171 -2.404979 0.170237\n H 7.493940 0.471045 -0.903078\n H 8.932327 -0.673670 -0.656915"
  },
  {
    "path": "test/qm7/1394.xyz",
    "content": "13\ncharge = 0\n C 0.890052 -0.051098 0.086160\n C 2.383806 -0.045989 0.090480\n C 3.139451 -0.636204 -0.843130\n C 4.548387 -0.629753 -0.836464\n C 5.760738 -0.643737 -0.861605\n C 7.120251 -0.653514 -0.880212\n C 8.327086 -0.662326 -0.897170\n H 0.487204 0.490271 0.941751\n H 0.495954 -1.070768 0.121648\n H 0.493586 0.415729 -0.820035\n H 2.887763 0.469446 0.902872\n H 2.664294 -1.161132 -1.670622\n H 9.390988 -0.672496 -0.910542"
  },
  {
    "path": "test/qm7/1395.xyz",
    "content": "19\ncharge = 0\n C 0.771060 -1.451208 -0.129350\n C 2.258736 -1.406078 -0.206993\n C 2.957595 -0.709394 -1.095173\n C 4.453256 -0.673359 -1.177799\n C 4.963737 -1.204569 -2.482541\n C 5.663847 -0.507165 -3.369171\n C 6.163951 -1.030658 -4.671898\n H 0.399952 -2.475113 -0.241650\n H 0.312548 -0.836348 -0.906343\n H 0.414412 -1.094732 0.842466\n H 2.800884 -1.995096 0.532589\n H 2.426041 -0.122701 -1.843886\n H 4.867989 -1.259306 -0.349068\n H 4.808740 0.356061 -1.051076\n H 4.713138 -2.241606 -2.704088\n H 5.902408 0.531366 -3.140283\n H 5.878059 -2.074125 -4.818336\n H 7.255100 -0.964228 -4.732563\n H 5.768637 -0.448040 -5.510348"
  },
  {
    "path": "test/qm7/1396.xyz",
    "content": "21\ncharge = 0\n C 1.038610 0.383792 -0.293759\n C 2.488235 0.237493 -0.608443\n C 3.172956 -0.898970 -0.555386\n C 4.625885 -1.053064 -0.859376\n C 4.927373 -2.044698 -1.989577\n C 4.363345 -1.567047 -3.319271\n C 6.424214 -2.299012 -2.091271\n H 0.881481 1.085338 0.532074\n H 0.592219 -0.573063 -0.015432\n H 0.484853 0.782053 -1.150242\n H 3.014357 1.146479 -0.899368\n H 2.646277 -1.809658 -0.265844\n H 5.144956 -1.399686 0.043952\n H 5.057386 -0.076752 -1.110808\n H 4.438214 -2.994263 -1.733094\n H 4.838143 -0.628017 -3.623111\n H 3.287827 -1.388616 -3.257180\n H 4.542833 -2.300464 -4.109572\n H 6.958278 -1.374377 -2.333347\n H 6.651185 -3.025886 -2.875439\n H 6.830483 -2.681083 -1.150917"
  },
  {
    "path": "test/qm7/1397.xyz",
    "content": "19\ncharge = 0\n C 0.654347 1.333259 -0.672866\n C 2.112865 1.359754 -0.367551\n C 2.644189 1.714392 0.796270\n C 4.109812 1.732583 1.108365\n C 4.609941 3.099802 1.500872\n C 4.584217 4.142289 0.429115\n C 5.042791 3.354017 2.731720\n H 0.414250 1.990051 -1.515251\n H 0.060842 1.651100 0.186582\n H 0.328831 0.327843 -0.958806\n H 2.781913 1.055973 -1.172488\n H 1.984019 2.023322 1.606572\n H 4.664846 1.378502 0.231330\n H 4.317792 1.034849 1.926603\n H 5.217389 3.843703 -0.413641\n H 4.934564 5.107069 0.797595\n H 3.573351 4.265539 0.029266\n H 5.060233 2.583768 3.495514\n H 5.396519 4.339194 3.016291"
  },
  {
    "path": "test/qm7/1399.xyz",
    "content": "19\ncharge = 0\n C 0.398735 0.868861 -1.153915\n C 1.875807 0.944890 -0.969914\n C 2.762324 0.142237 -1.546635\n C 4.241757 0.220396 -1.366151\n C 4.986156 0.482799 -2.680790\n C 6.464891 0.560074 -2.498159\n C 7.351008 -0.238493 -3.076618\n H -0.110390 0.696309 -0.200106\n H 0.122613 0.063034 -1.836959\n H 0.000840 1.806816 -1.554610\n H 2.240596 1.725055 -0.301873\n H 2.400851 -0.638633 -2.216863\n H 4.614439 -0.720533 -0.943143\n H 4.484168 1.005916 -0.642641\n H 4.618373 1.426558 -3.101550\n H 4.744109 -0.300777 -3.406255\n H 6.820680 1.336861 -1.822034\n H 7.042537 -1.027446 -3.756278\n H 8.414786 -0.132746 -2.897415"
  },
  {
    "path": "test/qm7/1400.xyz",
    "content": "17\ncharge = 0\n C 1.064704 1.919862 0.640403\n C 2.481172 1.515921 0.415525\n C 3.039112 1.307752 -0.771064\n C 4.458045 0.901764 -0.991200\n C 5.235475 1.939795 -1.813721\n C 6.607078 1.540639 -2.078053\n C 7.737253 1.190283 -2.282668\n H 1.006188 2.866802 1.186510\n H 0.534116 1.177543 1.245318\n H 0.527809 2.036557 -0.303014\n H 3.093240 1.379579 1.306847\n H 2.431073 1.443620 -1.666286\n H 4.497799 -0.054863 -1.523906\n H 4.960613 0.750344 -0.032387\n H 5.231582 2.898516 -1.284878\n H 4.721993 2.112293 -2.766162\n H 8.739850 0.885373 -2.467464"
  },
  {
    "path": "test/qm7/1401.xyz",
    "content": "17\ncharge = 0\n C 4.342459 -1.524255 -0.438026\n C 3.154744 -0.613571 -0.387392\n C 2.022928 -0.906113 -1.039735\n C 3.242413 0.610969 0.388804\n C 4.311452 1.024817 1.088010\n C 4.345431 2.253681 1.844253\n C 5.399463 2.678627 2.543858\n H 4.136594 -2.400154 -1.053408\n H 4.618693 -1.866603 0.563576\n H 5.214419 -1.010853 -0.853738\n H 1.923990 -1.811145 -1.627753\n H 1.164898 -0.243992 -1.000600\n H 2.350702 1.235117 0.390850\n H 5.215124 0.420191 1.102779\n H 3.440064 2.857254 1.828133\n H 6.318976 2.103385 2.583030\n H 5.376139 3.609754 3.096251"
  },
  {
    "path": "test/qm7/1402.xyz",
    "content": "15\ncharge = 0\n C 0.980756 0.177425 -0.091644\n C 2.451355 -0.004555 0.121571\n C 2.976129 -0.109743 1.348298\n C 3.329258 -0.068316 -1.033336\n C 2.930900 0.023790 -2.312827\n C 3.811750 -0.042104 -3.415727\n C 4.537249 -0.094723 -4.375715\n H 0.450392 0.206870 0.860103\n H 0.565272 -0.639143 -0.689464\n H 0.772569 1.107905 -0.627993\n H 2.356574 -0.067312 2.236457\n H 4.042672 -0.241368 1.493370\n H 4.387772 -0.201148 -0.828117\n H 1.878566 0.156916 -2.547683\n H 5.184785 -0.143195 -5.218693"
  },
  {
    "path": "test/qm7/1403.xyz",
    "content": "17\ncharge = 0\n C 2.474758 1.573462 -0.035756\n C 2.178991 0.103858 -0.066405\n C 1.345680 -0.476521 0.792032\n C 2.841341 -0.685910 -1.138624\n C 2.131888 -1.175603 -2.160714\n C 4.284268 -0.913679 -1.069564\n C 5.056774 -0.666746 -0.013796\n H 1.990933 2.055509 0.814947\n H 2.117322 2.049418 -0.954382\n H 3.549236 1.764823 0.016407\n H 0.847131 0.097458 1.566230\n H 1.143886 -1.540466 0.749205\n H 1.061815 -1.022180 -2.229206\n H 2.610491 -1.742163 -2.952818\n H 4.728942 -1.349093 -1.961565\n H 4.651237 -0.256726 0.904785\n H 6.117497 -0.885450 -0.032486"
  },
  {
    "path": "test/qm7/1404.xyz",
    "content": "15\ncharge = 0\n C 1.188378 -0.481577 0.322476\n C 2.491288 0.060862 -0.176144\n C 3.027354 -0.361081 -1.322664\n C 3.168685 1.083484 0.645394\n C 2.666619 1.536740 1.804240\n C 4.413583 1.608813 0.179043\n C 5.460953 2.051031 -0.212113\n H 0.794325 -1.224145 -0.371023\n H 0.442687 0.311199 0.432918\n H 1.302807 -0.956171 1.301464\n H 2.530498 -1.111732 -1.926062\n H 3.970100 0.031490 -1.683172\n H 1.728066 1.169094 2.197114\n H 3.191749 2.287410 2.379902\n H 6.388428 2.446794 -0.552562"
  },
  {
    "path": "test/qm7/1405.xyz",
    "content": "21\ncharge = 0\n C 3.019564 1.292711 -0.715611\n C 2.604438 -0.008134 -0.090490\n C 1.636961 -0.728578 -0.652898\n C 3.330579 -0.437762 1.179200\n C 3.132188 0.621290 2.270997\n C 2.817263 -1.772333 1.711160\n C 4.830667 -0.581351 0.892699\n H 2.432583 1.492560 -1.612610\n H 4.075240 1.286421 -1.000464\n H 2.881374 2.133599 -0.030457\n H 1.146513 -0.384736 -1.557348\n H 1.295929 -1.672576 -0.248429\n H 2.070486 0.769254 2.484423\n H 3.560852 1.584765 1.988507\n H 3.622532 0.301800 3.194593\n H 1.755391 -1.723528 1.963967\n H 3.363227 -2.041611 2.618941\n H 2.960614 -2.576936 0.985947\n H 5.281811 0.366186 0.591895\n H 5.009485 -1.311778 0.099503\n H 5.351504 -0.922382 1.791567"
  },
  {
    "path": "test/qm7/1406.xyz",
    "content": "15\ncharge = 0\n C 1.062568 -0.213350 0.095876\n C 2.542274 0.031073 0.025183\n C 3.181445 0.269488 -1.125140\n C 3.246799 -0.002782 1.259093\n C 3.815206 -0.038573 2.326288\n C 4.459475 -0.084792 3.583663\n C 5.767587 0.102038 3.770931\n H 0.613294 -0.168434 -0.896760\n H 0.580139 0.530682 0.734931\n H 0.855222 -1.193696 0.532464\n H 2.640943 0.294524 -2.064210\n H 4.249661 0.443087 -1.150925\n H 3.821737 -0.288396 4.440777\n H 6.433918 0.306909 2.941626\n H 6.197331 0.052923 4.763705"
  },
  {
    "path": "test/qm7/1407.xyz",
    "content": "13\ncharge = 0\n C 1.096200 0.023156 0.030899\n C 2.594354 0.086815 -0.047428\n C 3.247428 0.822623 -0.952901\n C 3.307975 -0.687130 0.904989\n C 3.873423 -1.363020 1.736736\n C 4.521754 -2.117176 2.664784\n C 5.095854 -2.786407 3.488340\n H 0.643141 0.648608 -0.738775\n H 0.747111 0.360132 1.010174\n H 0.747119 -1.004346 -0.098631\n H 2.703700 1.413849 -1.680461\n H 4.329111 0.848866 -0.985187\n H 5.602729 -3.376479 4.214481"
  },
  {
    "path": "test/qm7/1408.xyz",
    "content": "19\ncharge = 0\n C 2.877487 -1.711635 0.558004\n C 3.073843 -0.650254 -0.476949\n C 2.638208 -0.785018 -1.725607\n C 3.789103 0.595768 -0.019418\n C 5.207775 0.350933 0.428828\n C 6.146823 -0.161792 -0.615928\n C 5.594787 0.588752 1.678128\n H 2.355842 -2.578289 0.150636\n H 2.298512 -1.324114 1.403287\n H 3.837013 -2.040488 0.968700\n H 2.114832 -1.678089 -2.050190\n H 2.785212 -0.003509 -2.463406\n H 3.230578 1.044969 0.809334\n H 3.793567 1.320875 -0.840857\n H 5.788539 -1.107247 -1.034560\n H 7.149350 -0.314348 -0.214908\n H 6.211816 0.540051 -1.454427\n H 4.901696 0.964654 2.423135\n H 6.618406 0.421579 1.996108"
  },
  {
    "path": "test/qm7/1409.xyz",
    "content": "19\ncharge = 0\n C 3.579226 0.788747 2.314838\n C 3.054420 0.893491 0.916577\n C 2.320147 1.928395 0.519096\n C 3.391890 -0.232658 -0.018173\n C 4.889826 -0.355949 -0.326586\n C 5.172159 -1.424029 -1.329679\n C 5.933589 -2.488768 -1.120229\n H 3.237151 1.619520 2.933043\n H 4.673376 0.782992 2.331634\n H 3.254036 -0.146732 2.782414\n H 2.073767 2.741783 1.193253\n H 1.938197 1.995088 -0.494089\n H 2.844050 -0.099902 -0.955797\n H 3.050783 -1.181031 0.415281\n H 5.453922 -0.558624 0.588139\n H 5.241210 0.609094 -0.712144\n H 4.694413 -1.302017 -2.301188\n H 6.427619 -2.652658 -0.167050\n H 6.095231 -3.233050 -1.891440"
  },
  {
    "path": "test/qm7/1410.xyz",
    "content": "17\ncharge = 0\n C 3.222533 -1.955097 -0.253744\n C 2.795565 -0.629825 0.296934\n C 2.121766 -0.527589 1.438551\n C 3.152748 0.586962 -0.507383\n C 4.667034 0.838470 -0.581559\n C 4.995705 2.031153 -1.342651\n C 5.243573 3.021495 -1.974719\n H 2.870696 -2.777443 0.370011\n H 4.312154 -2.030456 -0.324715\n H 2.832218 -2.099009 -1.266833\n H 1.855900 -1.403507 2.020513\n H 1.809438 0.435969 1.826659\n H 2.670870 1.468501 -0.079629\n H 2.772813 0.479329 -1.529756\n H 5.171646 -0.020358 -1.035072\n H 5.067519 0.934695 0.433201\n H 5.469633 3.898412 -2.533519"
  },
  {
    "path": "test/qm7/1411.xyz",
    "content": "15\ncharge = 0\n C 1.071194 -0.354284 0.147847\n C 2.523119 -0.047081 -0.069433\n C 3.196041 0.989330 0.472755\n C 2.664761 1.996333 1.357234\n C 3.400453 2.994375 1.853240\n C 3.213192 -0.948423 -0.925891\n C 3.755754 -1.737104 -1.656770\n H 0.587982 0.362050 0.809465\n H 0.957134 -1.353207 0.577198\n H 0.539088 -0.356610 -0.807174\n H 4.249267 1.083961 0.222935\n H 1.616009 1.937802 1.631321\n H 4.452862 3.095021 1.608284\n H 2.974453 3.737316 2.516057\n H 4.248310 -2.426269 -2.300879"
  },
  {
    "path": "test/qm7/1412.xyz",
    "content": "13\ncharge = 0\n C 0.994017 0.202650 -0.049350\n C 2.481749 0.081583 0.048634\n C 3.110200 -0.846151 0.799514\n C 2.452940 -1.817032 1.585323\n C 1.930331 -2.660746 2.268179\n C 3.249890 1.010317 -0.703044\n C 3.859211 1.817259 -1.356155\n H 0.500503 -0.552207 0.561643\n H 0.672353 0.089201 -1.088012\n H 0.672360 1.194883 0.278016\n H 4.195378 -0.862385 0.812657\n H 1.464966 -3.404712 2.870392\n H 4.409894 2.525241 -1.929189"
  },
  {
    "path": "test/qm7/1413.xyz",
    "content": "17\ncharge = 0\n C 1.119508 -0.134511 0.017805\n C 2.579531 0.191378 0.076454\n C 3.007867 1.212836 1.018029\n C 2.203058 1.889190 1.840328\n C 3.445303 -0.459567 -0.731594\n C 4.875731 -0.288666 -0.822251\n C 5.644263 -0.988136 -1.660928\n H 0.753557 -0.484362 0.988068\n H 0.920993 -0.910976 -0.721251\n H 0.528098 0.747778 -0.245868\n H 4.068564 1.438717 1.049782\n H 1.132413 1.723282 1.870275\n H 2.599692 2.637777 2.515258\n H 3.031793 -1.208788 -1.404077\n H 5.351515 0.443890 -0.177830\n H 5.218999 -1.732660 -2.326538\n H 6.715805 -0.838783 -1.707541"
  },
  {
    "path": "test/qm7/1414.xyz",
    "content": "15\ncharge = 0\n C 0.903292 0.196501 0.227233\n C 2.392916 0.290617 0.156915\n C 2.996584 1.349346 -0.634189\n C 2.321752 2.270771 -1.322703\n C 3.160467 -0.599544 0.822069\n C 4.573384 -0.615936 0.834326\n C 5.776552 -0.667514 0.872863\n H 0.472347 0.060960 -0.769211\n H 0.472340 1.113672 0.639620\n H 0.590197 -0.639898 0.852208\n H 4.082571 1.366347 -0.646886\n H 1.238131 2.299536 -1.344203\n H 2.841225 3.032183 -1.891645\n H 2.674829 -1.378258 1.403939\n H 6.839485 -0.707945 0.902984"
  },
  {
    "path": "test/qm7/1415.xyz",
    "content": "19\ncharge = 0\n C 1.078869 0.262138 -0.038967\n C 2.437922 -0.395563 0.167582\n C 2.780009 -0.415220 1.631878\n C 3.811980 0.201237 2.189755\n C 2.550200 -1.794413 -0.406358\n C 3.941736 -2.340572 -0.484951\n C 1.499587 -2.501830 -0.810672\n H 1.102038 1.290815 0.325299\n H 0.294225 -0.264383 0.510470\n H 0.803423 0.274091 -1.095820\n H 3.197997 0.217188 -0.335790\n H 2.095597 -0.988290 2.256495\n H 4.514601 0.779518 1.597047\n H 3.991821 0.154041 3.257725\n H 4.419963 -2.340266 0.498776\n H 4.564587 -1.716779 -1.135275\n H 3.950422 -3.358306 -0.876680\n H 0.488457 -2.116284 -0.769400\n H 1.622956 -3.504413 -1.205614"
  },
  {
    "path": "test/qm7/1416.xyz",
    "content": "19\ncharge = 0\n C 0.838092 -0.260897 -0.047553\n C 2.330288 -0.097974 0.084989\n C 2.901334 -0.825561 1.262068\n C 3.046921 0.638632 -0.790100\n C 2.395239 1.337914 -1.946668\n C 4.490413 0.806248 -0.676001\n C 5.260735 1.517815 -1.502165\n H 0.445955 -0.889544 0.753534\n H 0.559289 -0.729626 -0.995709\n H 0.314525 0.698041 0.004812\n H 2.427337 -0.473565 2.185355\n H 3.977095 -0.724436 1.380308\n H 2.670415 -1.894385 1.189136\n H 1.319863 1.178414 -1.982587\n H 2.816798 0.992813 -2.896127\n H 2.572202 2.417044 -1.897222\n H 4.983428 0.310032 0.152177\n H 4.864389 2.050507 -2.358692\n H 6.329474 1.586948 -1.339275"
  },
  {
    "path": "test/qm7/1417.xyz",
    "content": "17\ncharge = 0\n C 1.002218 -0.065524 0.095177\n C 2.504805 -0.068029 0.060567\n C 3.238050 0.027013 1.367836\n C 3.183688 -0.152417 -1.099613\n C 2.545328 -0.251039 -2.455758\n C 4.606253 -0.152060 -1.093550\n C 5.810858 -0.154191 -1.124226\n H 0.634139 0.008876 1.118285\n H 0.583935 -0.978458 -0.339103\n H 0.583930 0.774971 -0.466616\n H 2.548319 0.088185 2.209877\n H 3.887515 0.906618 1.394789\n H 3.887593 -0.839394 1.521692\n H 1.458029 -0.246751 -2.397322\n H 2.858758 -1.168280 -2.962277\n H 2.858817 0.583227 -3.089680\n H 6.874685 -0.155706 -1.144328"
  },
  {
    "path": "test/qm7/1418.xyz",
    "content": "19\ncharge = 0\n C 0.997113 0.103701 0.394220\n C 2.424683 -0.107398 -0.007301\n C 2.634167 -1.260520 -0.952710\n C 3.371224 0.708708 0.481850\n C 4.817431 0.755833 0.281337\n C 5.529946 -0.220040 -0.607517\n C 5.516580 1.705143 0.917087\n H 0.594545 -0.793308 0.878764\n H 0.370084 0.285218 -0.486323\n H 0.881402 0.945309 1.078183\n H 1.680824 -1.742164 -1.176901\n H 3.292214 -2.024557 -0.534099\n H 3.067752 -0.943026 -1.903073\n H 3.016756 1.486922 1.154974\n H 5.166839 -0.167981 -1.636440\n H 5.391550 -1.249377 -0.269056\n H 6.599824 -0.009342 -0.616721\n H 5.030639 2.425080 1.566291\n H 6.591537 1.787198 0.805235"
  },
  {
    "path": "test/qm7/1419.xyz",
    "content": "19\ncharge = 0\n C 0.708223 -0.303984 0.253294\n C 2.092557 0.050341 -0.191481\n C 2.197515 0.706754 -1.543446\n C 3.151273 -0.214365 0.574135\n C 4.583181 0.090935 0.252319\n C 5.205788 0.998043 1.269677\n C 6.244525 0.687915 2.032829\n H 0.073236 0.587845 0.298532\n H 0.706574 -0.776951 1.236344\n H 0.232290 -0.987413 -0.458774\n H 1.208726 0.866237 -1.976858\n H 2.767455 0.094799 -2.248277\n H 2.690937 1.680689 -1.487861\n H 2.983817 -0.688741 1.539077\n H 4.653328 0.553599 -0.737253\n H 5.161915 -0.839479 0.208497\n H 4.736207 1.973707 1.381565\n H 6.733585 -0.278692 1.955982\n H 6.644958 1.385744 2.759188"
  },
  {
    "path": "test/qm7/1420.xyz",
    "content": "17\ncharge = 0\n C 0.816155 -0.045900 -0.114993\n C 2.301581 0.103710 0.008678\n C 2.744368 1.394253 0.622697\n C 3.113921 -0.865707 -0.410426\n C 4.615617 -0.880763 -0.374285\n C 5.143464 -2.053597 0.310575\n C 5.564169 -3.028278 0.871046\n H 0.336516 0.017955 0.867698\n H 0.540657 -0.998383 -0.569348\n H 0.391343 0.760805 -0.722226\n H 2.285182 1.522098 1.608493\n H 2.410304 2.240714 0.013155\n H 3.823695 1.474056 0.743070\n H 2.665523 -1.762153 -0.831508\n H 5.013352 0.018236 0.101940\n H 5.006036 -0.879803 -1.400413\n H 5.938907 -3.889953 1.370347"
  },
  {
    "path": "test/qm7/1421.xyz",
    "content": "19\ncharge = 0\n C 1.012586 -0.017030 -0.092345\n C 2.540172 -0.035929 -0.105540\n C 3.042609 0.159563 -1.535013\n C 3.034123 1.046354 0.826921\n C 3.857185 2.043973 0.535810\n C 3.100180 -1.338629 0.418076\n C 2.420901 -2.366317 0.907827\n H 0.647937 0.933729 -0.486791\n H 0.619180 -0.131972 0.920557\n H 0.606760 -0.822390 -0.709809\n H 2.709742 1.119407 -1.938076\n H 2.656387 -0.634166 -2.177919\n H 4.133753 0.128585 -1.583968\n H 2.655741 0.957802 1.844183\n H 4.272817 2.185330 -0.455513\n H 4.145538 2.765360 1.291726\n H 4.186819 -1.398195 0.379294\n H 1.339040 -2.368345 0.978735\n H 2.933132 -3.255131 1.257946"
  },
  {
    "path": "test/qm7/1422.xyz",
    "content": "17\ncharge = 0\n C 0.915290 -0.057090 -0.158635\n C 2.445902 0.041716 -0.041568\n C 3.084878 -0.322474 -1.392575\n C 2.815411 1.466076 0.301917\n C 3.474060 1.883098 1.371055\n C 2.909949 -0.898311 0.976534\n C 3.281784 -1.688914 1.800359\n H 0.554012 0.644192 -0.915318\n H 0.438646 0.182625 0.792601\n H 0.620165 -1.066202 -0.452710\n H 2.748495 0.375704 -2.163473\n H 2.796441 -1.332426 -1.690378\n H 4.172721 -0.274086 -1.331189\n H 2.481649 2.189012 -0.440860\n H 3.819955 1.188584 2.129003\n H 3.686632 2.935449 1.518697\n H 3.610810 -2.390652 2.529742"
  },
  {
    "path": "test/qm7/1423.xyz",
    "content": "21\ncharge = 0\n C 0.733565 0.136143 -0.046039\n C 2.238480 0.389173 -0.087375\n C 2.610528 0.959646 -1.454156\n C 2.612725 1.386716 1.004928\n C 2.953174 -0.957142 0.156335\n C 4.444697 -0.917828 0.122590\n C 5.235443 -1.215587 1.144952\n H 0.178177 1.065869 -0.197991\n H 0.430342 -0.280934 0.918654\n H 0.429468 -0.567659 -0.826423\n H 2.045402 1.874616 -1.652580\n H 2.384385 0.248923 -2.254833\n H 3.671988 1.211327 -1.513667\n H 2.096478 2.338618 0.851861\n H 3.687620 1.581325 1.015587\n H 2.333025 1.009125 1.992866\n H 2.601274 -1.662566 -0.608245\n H 2.627368 -1.354745 1.123845\n H 4.903940 -0.634208 -0.822399\n H 4.828499 -1.511364 2.107492\n H 6.315521 -1.180440 1.058507"
  },
  {
    "path": "test/qm7/1424.xyz",
    "content": "19\ncharge = 0\n C 0.889258 -0.192385 -0.063099\n C 2.396029 0.042137 -0.013104\n C 2.798851 1.033317 -1.100001\n C 2.787005 0.585598 1.357239\n C 3.089791 -1.316018 -0.257224\n C 4.542150 -1.271755 -0.242181\n C 5.742533 -1.230937 -0.228973\n H 0.347702 0.742082 0.104566\n H 0.573209 -0.904181 0.705093\n H 0.581597 -0.586945 -1.035892\n H 2.304544 1.995574 -0.942437\n H 2.514400 0.668496 -2.091308\n H 3.878194 1.200882 -1.098783\n H 2.292551 1.542428 1.544576\n H 3.866026 0.740993 1.425268\n H 2.493941 -0.104924 2.153474\n H 2.760016 -1.714957 -1.223625\n H 2.751714 -2.029597 0.503265\n H 6.806200 -1.200600 -0.218355"
  },
  {
    "path": "test/qm7/1425.xyz",
    "content": "15\ncharge = 0\n C 1.030945 0.075000 -0.042644\n C 2.570494 0.078456 -0.037905\n C 3.089180 0.929321 1.135656\n C 3.059927 -1.297490 0.104805\n C 3.443643 -2.424611 0.251433\n C 3.059882 0.641890 -1.301305\n C 3.443805 1.131788 -2.326850\n H 0.662143 -0.343496 0.895389\n H 0.649979 -0.524360 -0.869349\n H 0.662163 1.096661 -0.148741\n H 2.727695 0.513848 2.077865\n H 2.727696 1.954019 1.033755\n H 4.178883 0.940367 1.150900\n H 3.789312 -3.423900 0.372339\n H 3.789353 1.557217 -3.239150"
  },
  {
    "path": "test/qm7/1426.xyz",
    "content": "21\ncharge = 0\n C 2.100003 1.211436 -1.094259\n C 2.746689 0.376527 0.009459\n C 1.780524 0.192144 1.178220\n C 3.178469 -0.953670 -0.526488\n C 4.403765 -1.476872 -0.588911\n C 5.651136 -0.800787 -0.110305\n C 4.627232 -2.840551 -1.169157\n H 1.769443 2.180556 -0.710321\n H 1.223622 0.698650 -1.502818\n H 2.796099 1.387770 -1.917144\n H 3.620297 0.922782 0.377295\n H 0.891374 -0.361267 0.860320\n H 1.449019 1.158125 1.569191\n H 2.246356 -0.366175 1.993120\n H 2.359919 -1.562281 -0.914546\n H 5.474614 0.188697 0.308786\n H 6.368560 -0.697169 -0.931744\n H 6.145554 -1.409037 0.655057\n H 3.694519 -3.296200 -1.504659\n H 5.090141 -3.507763 -0.433550\n H 5.313476 -2.795216 -2.022145"
  },
  {
    "path": "test/qm7/1427.xyz",
    "content": "19\ncharge = 0\n C 0.757335 0.055788 0.217835\n C 2.275122 -0.013933 0.059019\n C 2.967995 0.232198 1.398080\n C 2.685918 -1.331531 -0.513520\n C 3.319723 -1.511941 -1.674138\n C 3.702903 -2.805983 -2.198549\n C 4.335863 -2.993911 -3.356475\n H 0.454454 1.020818 0.632827\n H 0.403170 -0.724850 0.898101\n H 0.251235 -0.079905 -0.740117\n H 2.586095 0.770700 -0.640740\n H 2.696322 -0.541849 2.122398\n H 2.671808 1.197767 1.816636\n H 4.054531 0.223587 1.290429\n H 2.435840 -2.208295 0.086247\n H 3.574345 -0.643849 -2.281092\n H 3.445470 -3.668756 -1.587116\n H 4.608343 -2.157374 -3.992186\n H 4.600805 -3.984571 -3.704738"
  },
  {
    "path": "test/qm7/1428.xyz",
    "content": "17\ncharge = 0\n C 0.732799 -0.040406 -0.210527\n C 2.255224 -0.050792 -0.083170\n C 2.900964 0.674950 -1.262288\n C 2.677228 0.568373 1.208083\n C 3.351735 -0.062370 2.172362\n C 3.746112 0.537955 3.394222\n C 4.095365 1.018027 4.441431\n H 0.422122 -0.499710 -1.152480\n H 0.349710 0.984348 -0.197422\n H 0.261100 -0.585662 0.609350\n H 2.596719 -1.092568 -0.087706\n H 2.594076 1.724852 -1.286371\n H 2.598332 0.218108 -2.208047\n H 3.990551 0.645028 -1.199715\n H 2.405751 1.612647 1.356611\n H 3.629374 -1.105954 2.036869\n H 4.399737 1.450575 5.364689"
  },
  {
    "path": "test/qm7/1429.xyz",
    "content": "19\ncharge = 0\n C 1.261666 0.129205 0.627963\n C 2.620396 -0.070178 -0.048509\n C 3.208512 -1.418673 0.338815\n C 2.506751 0.143050 -1.540406\n C 2.491719 -0.864234 -2.419594\n C 2.396269 1.509871 -2.051905\n C 2.471090 2.640089 -1.350973\n H 1.361168 0.074449 1.715240\n H 0.566492 -0.653536 0.312586\n H 0.817320 1.092535 0.373684\n H 3.299384 0.702995 0.331403\n H 2.540461 -2.240515 0.067206\n H 3.355901 -1.466554 1.420328\n H 4.172897 -1.591778 -0.143821\n H 2.589080 -1.899972 -2.120724\n H 2.383225 -0.670509 -3.481214\n H 2.250895 1.580663 -3.127790\n H 2.618094 2.653737 -0.277199\n H 2.389878 3.602566 -1.841390"
  },
  {
    "path": "test/qm7/1430.xyz",
    "content": "17\ncharge = 0\n C 0.972362 -0.012908 -0.319769\n C 2.482186 0.041562 -0.108640\n C 3.199325 -0.949136 -1.020349\n C 3.011246 1.446210 -0.303589\n C 3.607106 2.132742 0.674317\n C 2.848422 2.025215 -1.597570\n C 2.694253 2.482004 -2.700300\n H 0.599703 -1.024842 -0.142648\n H 0.715385 0.267383 -1.344425\n H 0.451578 0.667580 0.357326\n H 2.697132 -0.225498 0.931615\n H 3.024497 -0.703528 -2.070891\n H 2.831397 -1.963033 -0.844570\n H 4.277481 -0.940788 -0.846399\n H 3.732599 1.695550 1.658524\n H 3.979687 3.137089 0.516065\n H 2.565332 2.899888 -3.670586"
  },
  {
    "path": "test/qm7/1431.xyz",
    "content": "21\ncharge = 0\n C 3.238815 -0.007731 -1.350143\n C 2.630442 -0.318574 0.009714\n C 2.830794 -1.787929 0.361244\n C 3.148100 0.656832 1.090691\n C 2.333822 0.564915 2.379836\n C 4.605069 0.480547 1.388347\n C 5.554495 1.368480 1.126549\n H 2.822226 -0.659170 -2.122750\n H 4.322457 -0.153055 -1.336270\n H 3.047168 1.027775 -1.644728\n H 1.549393 -0.138311 -0.057720\n H 3.892288 -2.049903 0.381841\n H 2.354973 -2.424945 -0.388556\n H 2.399628 -2.045543 1.331133\n H 3.016154 1.666859 0.682707\n H 2.480400 -0.395184 2.881182\n H 1.265427 0.676932 2.175539\n H 2.630466 1.347618 3.081171\n H 4.883004 -0.451599 1.878599\n H 5.326578 2.316320 0.647686\n H 6.591990 1.184955 1.382309"
  },
  {
    "path": "test/qm7/1432.xyz",
    "content": "19\ncharge = 0\n C 0.911602 0.058848 -0.047474\n C 2.422792 0.160719 0.094714\n C 2.849738 1.601634 0.331928\n C 2.943698 -0.807446 1.180688\n C 4.469241 -0.916320 1.200578\n C 2.434473 -0.470920 2.505955\n C 2.030559 -0.189231 3.601900\n H 0.555247 0.690238 -0.864890\n H 0.413576 0.383417 0.870133\n H 0.597128 -0.967786 -0.254046\n H 2.878075 -0.183237 -0.842799\n H 2.453125 1.969710 1.282027\n H 2.469208 2.246954 -0.463435\n H 3.935698 1.713097 0.353725\n H 2.544118 -1.798903 0.929626\n H 4.930089 0.024459 1.504845\n H 4.840541 -1.178829 0.206771\n H 4.791363 -1.686561 1.902952\n H 1.671720 0.054058 4.573782"
  },
  {
    "path": "test/qm7/1433.xyz",
    "content": "17\ncharge = 0\n C 0.907393 -0.033832 0.030678\n C 2.435683 0.021665 0.043614\n C 3.005571 0.068482 -1.374369\n C 2.912540 1.146361 0.838995\n C 3.292394 2.084450 1.496329\n C 3.772933 3.191403 2.240391\n C 3.247657 3.622030 3.387517\n H 0.566878 -0.907672 -0.530106\n H 0.496495 0.860154 -0.443841\n H 0.506593 -0.094292 1.043618\n H 2.802174 -0.894467 0.525472\n H 2.660955 0.964701 -1.895297\n H 2.677535 -0.805732 -1.941880\n H 4.096454 0.082775 -1.360772\n H 4.633350 3.709342 1.822468\n H 2.390887 3.133577 3.836228\n H 3.667808 4.477054 3.902565"
  },
  {
    "path": "test/qm7/1434.xyz",
    "content": "15\ncharge = 0\n C 0.926785 0.083085 0.069483\n C 2.455637 0.071656 0.010356\n C 2.991293 -1.291378 -0.432603\n C 2.950482 1.131060 -0.854934\n C 3.353560 2.004135 -1.587417\n C 3.810500 2.991013 -2.409906\n C 4.214325 3.863594 -3.137763\n H 0.574806 -0.687136 0.759588\n H 0.504512 -0.119865 -0.917002\n H 0.551467 1.049754 0.408036\n H 2.836952 0.275805 1.019411\n H 2.631928 -1.536196 -1.434390\n H 2.648659 -2.067831 0.255217\n H 4.081945 -1.300701 -0.450555\n H 4.570749 4.633605 -3.779722"
  },
  {
    "path": "test/qm7/1435.xyz",
    "content": "21\ncharge = 0\n C 1.950121 -0.673346 -1.146580\n C 3.418672 -0.932064 -0.841611\n C 4.246650 -0.946379 -2.117442\n C 3.939324 0.107872 0.158964\n C 5.353635 -0.096351 0.620975\n C 5.639947 -1.358934 1.373415\n C 6.301372 0.807469 0.389028\n H 1.550598 -1.423090 -1.834266\n H 1.818858 0.307881 -1.613996\n H 1.342836 -0.692783 -0.237644\n H 3.492675 -1.921879 -0.374162\n H 4.184511 0.020604 -2.627462\n H 3.886791 -1.711365 -2.810232\n H 5.301576 -1.140843 -1.912156\n H 3.279437 0.095529 1.036805\n H 3.846066 1.103300 -0.289373\n H 4.974430 -1.455995 2.237898\n H 6.671099 -1.387566 1.727580\n H 5.471563 -2.242493 0.749615\n H 6.088629 1.722163 -0.153893\n H 7.319328 0.665469 0.736439"
  },
  {
    "path": "test/qm7/1436.xyz",
    "content": "21\ncharge = 0\n C 4.197536 -1.798405 0.019853\n C 3.469096 -0.578494 -0.528054\n C 2.143930 -0.988064 -1.156448\n C 3.241359 0.493250 0.536534\n C 4.515527 1.112784 1.106739\n C 4.232695 2.168437 2.122989\n C 4.603246 3.438249 2.033928\n H 4.331449 -2.554024 -0.758518\n H 3.623611 -2.257947 0.831553\n H 5.187162 -1.550402 0.409101\n H 4.093629 -0.135867 -1.316164\n H 1.481126 -1.433087 -0.407218\n H 2.291280 -1.727647 -1.947760\n H 1.624990 -0.129525 -1.590500\n H 2.648798 0.061481 1.354123\n H 2.628181 1.294161 0.108606\n H 5.116827 1.536615 0.295029\n H 5.123319 0.328662 1.573603\n H 3.664609 1.847422 2.995582\n H 5.168295 3.804056 1.181638\n H 4.360135 4.157536 2.807502"
  },
  {
    "path": "test/qm7/1437.xyz",
    "content": "19\ncharge = 0\n C 0.992642 -0.352185 -0.102994\n C 2.479142 -0.028550 -0.165259\n C 2.898051 0.280484 -1.596843\n C 2.809365 1.108029 0.798658\n C 4.305832 1.394434 0.938148\n C 4.593910 2.414605 1.932010\n C 4.810912 3.258972 2.757822\n H 0.741837 -1.189189 -0.759502\n H 0.395218 0.508417 -0.420493\n H 0.682957 -0.615498 0.911567\n H 3.032495 -0.917900 0.166640\n H 2.394209 1.182290 -1.960038\n H 2.629147 -0.540281 -2.266457\n H 3.974676 0.438460 -1.691004\n H 2.410108 0.867405 1.788694\n H 2.298656 2.022077 0.474846\n H 4.724512 1.712623 -0.021701\n H 4.831249 0.472027 1.212598\n H 5.008282 4.006669 3.488709"
  },
  {
    "path": "test/qm7/1438.xyz",
    "content": "17\ncharge = 0\n C 1.191088 0.070880 0.445390\n C 2.661900 -0.088687 0.028232\n C 2.946710 -1.487516 -0.261957\n C 3.154973 -2.650110 -0.477816\n C 3.038144 0.856033 -1.099484\n C 2.985121 2.312543 -0.755644\n C 3.396137 0.429444 -2.304388\n H 0.957649 -0.601838 1.271585\n H 0.534120 -0.170192 -0.392032\n H 0.985804 1.092405 0.768207\n H 3.279422 0.190654 0.894145\n H 3.346676 -3.679302 -0.669103\n H 3.590857 2.528781 0.130916\n H 1.966391 2.640842 -0.529906\n H 3.357251 2.921224 -1.580063\n H 3.444000 -0.626709 -2.540561\n H 3.656547 1.132717 -3.087608"
  },
  {
    "path": "test/qm7/1439.xyz",
    "content": "19\ncharge = 0\n C 0.997360 0.175523 0.218446\n C 2.491895 0.280894 -0.069519\n C 2.826343 -0.216370 -1.487498\n C 2.546185 -1.667771 -1.690363\n C 1.727958 -2.172908 -2.603109\n C 2.965397 1.689098 0.107289\n C 3.880882 2.089410 0.978077\n H 0.640960 -0.846568 0.073765\n H 0.428200 0.823678 -0.455430\n H 0.774860 0.480254 1.242954\n H 3.033164 -0.350867 0.645921\n H 3.891198 -0.028866 -1.669432\n H 2.269477 0.375747 -2.222568\n H 3.071857 -2.349520 -1.022284\n H 1.181754 -1.532787 -3.289498\n H 1.577437 -3.241774 -2.702712\n H 2.498927 2.426083 -0.547161\n H 4.367478 1.388492 1.650048\n H 4.177567 3.129164 1.054584"
  },
  {
    "path": "test/qm7/1440.xyz",
    "content": "17\ncharge = 0\n C 0.885864 0.135577 -0.218793\n C 2.392845 -0.031530 -0.031342\n C 2.753713 -0.471288 1.401506\n C 2.414771 0.557313 2.427596\n C 1.612639 0.367931 3.465768\n C 2.939866 -0.970993 -1.002164\n C 3.381458 -1.760393 -1.792417\n H 0.492756 0.855280 0.501520\n H 0.375225 -0.817768 -0.064368\n H 0.655388 0.484176 -1.226428\n H 2.872304 0.940005 -0.210446\n H 3.830040 -0.672727 1.431786\n H 2.246168 -1.414163 1.626104\n H 2.882746 1.532626 2.295966\n H 1.124389 -0.586658 3.637027\n H 1.419331 1.155176 4.185316\n H 3.774708 -2.455375 -2.495842"
  },
  {
    "path": "test/qm7/1441.xyz",
    "content": "17\ncharge = 0\n C 0.935834 -0.137647 -0.131085\n C 2.448564 -0.009056 0.007331\n C 2.889367 1.467741 -0.025661\n C 2.560290 2.143551 -1.268773\n C 2.291691 2.686319 -2.305810\n C 2.926195 -0.645133 1.274672\n C 3.781718 -1.654402 1.348848\n H 0.587434 0.347526 -1.045132\n H 0.427526 0.333255 0.716156\n H 0.637935 -1.187359 -0.158603\n H 2.926769 -0.516872 -0.837081\n H 3.970441 1.523805 0.135964\n H 2.421699 2.002379 0.810027\n H 2.056125 3.173644 -3.222039\n H 2.516632 -0.227545 2.194873\n H 4.209773 -2.100101 0.455875\n H 4.083897 -2.074895 2.301045"
  },
  {
    "path": "test/qm7/1442.xyz",
    "content": "15\ncharge = 0\n C 0.988875 -0.011879 -0.016092\n C 2.514657 0.027599 -0.088868\n C 2.978855 0.226137 -1.545551\n C 4.412696 0.096061 -1.729823\n C 5.597336 -0.027908 -1.875764\n C 3.052254 1.062302 0.784715\n C 3.470149 1.929798 1.501425\n H 0.599787 -0.826675 -0.631227\n H 0.561810 0.927338 -0.374632\n H 0.654872 -0.163599 1.010775\n H 2.908374 -0.936338 0.253445\n H 2.651323 1.211968 -1.891508\n H 2.469009 -0.514859 -2.170428\n H 6.648915 -0.129860 -2.002816\n H 3.851900 2.693925 2.136139"
  },
  {
    "path": "test/qm7/1443.xyz",
    "content": "17\ncharge = 0\n C 0.969220 0.099372 -0.094388\n C 2.417406 0.106147 -0.030235\n C 3.622624 0.111173 0.028502\n C 5.039431 0.120970 0.042313\n C 5.808394 0.047673 1.139366\n C 5.245371 -0.055815 2.516441\n C 7.297682 0.066481 1.035042\n H 0.541726 0.874670 0.547354\n H 0.563523 -0.863006 0.229908\n H 0.622010 0.281254 -1.114708\n H 5.524628 0.194714 -0.928314\n H 4.155795 -0.064697 2.508526\n H 5.584844 0.782711 3.134280\n H 5.600095 -0.967750 3.009006\n H 7.633314 0.143977 0.000043\n H 7.729353 -0.841307 1.470858\n H 7.716175 0.908344 1.597606"
  },
  {
    "path": "test/qm7/1444.xyz",
    "content": "15\ncharge = 0\n C 0.906175 0.052759 -0.121387\n C 2.353384 0.064430 -0.064214\n C 3.558801 0.074199 -0.006088\n C 4.970031 0.084195 0.017615\n C 5.717076 0.126724 1.134481\n C 7.158635 0.135868 1.124015\n C 7.915359 0.178060 2.222550\n H 0.486248 0.920249 0.395075\n H 0.502238 -0.845367 0.354008\n H 0.553755 0.073341 -1.155592\n H 5.472097 0.054954 -0.947832\n H 5.222744 0.156089 2.101936\n H 7.636966 0.105954 0.147141\n H 7.470588 0.208635 3.211934\n H 8.996814 0.183321 2.166869"
  },
  {
    "path": "test/qm7/1445.xyz",
    "content": "13\ncharge = 0\n C 0.961999 -0.040202 -0.096576\n C 2.409150 0.002794 -0.099642\n C 3.614953 0.045955 -0.093620\n C 5.025090 0.064396 -0.123254\n C 5.785670 0.808156 0.699285\n C 7.196844 0.818527 0.660347\n C 8.400746 0.850985 0.654092\n H 0.584387 -0.404186 0.862803\n H 0.587226 -0.702554 -0.880573\n H 0.541443 0.954948 -0.264483\n H 5.511723 -0.566837 -0.862063\n H 5.308374 1.442093 1.440874\n H 9.464616 0.873805 0.641850"
  },
  {
    "path": "test/qm7/1446.xyz",
    "content": "15\ncharge = 0\n C 0.981679 0.107787 0.080920\n C 2.430603 0.078935 0.081844\n C 3.634543 0.039062 0.084000\n C 5.061528 0.017069 0.085157\n C 5.733322 -1.143458 0.143132\n C 5.779422 1.292027 0.021471\n C 5.208095 2.491051 -0.037735\n H 0.584362 -0.201537 1.051313\n H 0.577848 -0.568497 -0.676975\n H 0.607892 1.112549 -0.130656\n H 5.218088 -2.093672 0.190729\n H 6.817142 -1.152053 0.143450\n H 6.863031 1.208162 0.025138\n H 4.128945 2.598041 -0.042356\n H 5.804389 3.394015 -0.082824"
  },
  {
    "path": "test/qm7/1447.xyz",
    "content": "13\ncharge = 0\n C 0.981380 -0.011757 -0.133208\n C 2.428739 0.014538 -0.091825\n C 3.631914 0.038372 -0.054846\n C 5.058886 0.046905 -0.033550\n C 5.758321 0.797742 0.831221\n C 5.718289 -0.790628 -0.986459\n C 6.259045 -1.499062 -1.792561\n H 0.626630 -0.666610 -0.932661\n H 0.577117 0.988257 -0.310343\n H 0.570052 -0.377491 0.811227\n H 5.250546 1.428567 1.548922\n H 6.840247 0.783938 0.824167\n H 6.741224 -2.125371 -2.505184"
  },
  {
    "path": "test/qm7/1448.xyz",
    "content": "19\ncharge = 0\n C 0.965566 0.097973 0.014300\n C 2.417222 0.099215 0.013822\n C 3.620615 0.099798 0.013764\n C 5.086314 0.098994 0.014167\n C 5.593569 -1.176943 0.695664\n C 5.595491 0.146481 -1.430671\n C 5.595426 1.326333 0.778341\n H 0.571296 0.893923 0.651307\n H 0.572968 -0.852220 0.385551\n H 0.571343 0.250929 -0.993675\n H 5.241538 -2.065805 0.168301\n H 5.242693 -1.232454 1.728083\n H 6.687122 -1.189026 0.701202\n H 5.244720 -0.719555 -1.995416\n H 6.689042 0.146869 -1.442028\n H 5.244803 1.047985 -1.936900\n H 5.244054 1.314271 1.811992\n H 5.245319 2.248687 0.310621\n H 6.689079 1.335554 0.785165"
  },
  {
    "path": "test/qm7/1449.xyz",
    "content": "17\ncharge = 0\n C 0.902016 -0.057888 -0.032266\n C 2.353090 -0.060885 -0.044945\n C 3.555836 -0.057592 -0.061896\n C 5.017268 -0.075037 -0.075145\n C 5.575881 -0.291922 1.336729\n C 5.523697 -1.131060 -1.019950\n C 6.321744 -0.897453 -2.050214\n H 0.515147 -0.375928 0.939201\n H 0.502131 -0.735742 -0.790723\n H 0.510372 0.941633 -0.237799\n H 5.367792 0.898327 -0.439202\n H 5.266842 -1.264692 1.725194\n H 5.207026 0.477207 2.017474\n H 6.666888 -0.256666 1.318768\n H 5.197932 -2.145978 -0.801573\n H 6.653275 0.107295 -2.294330\n H 6.670362 -1.699620 -2.690144"
  },
  {
    "path": "test/qm7/1450.xyz",
    "content": "15\ncharge = 0\n C 0.975980 -0.053011 -0.052530\n C 2.426339 -0.078252 -0.045118\n C 3.627321 -0.109846 -0.040250\n C 5.090437 -0.121807 -0.023365\n C 5.650556 0.838705 1.036477\n C 5.611601 -1.476016 0.166253\n C 6.064180 -2.574375 0.332989\n H 0.568715 -0.993430 0.326867\n H 0.591168 0.096036 -1.064428\n H 0.594119 0.756004 0.575034\n H 5.437765 0.222670 -1.006675\n H 5.330483 0.529411 2.031695\n H 5.285842 1.849566 0.849675\n H 6.740943 0.838986 1.003133\n H 6.457351 -3.552562 0.478152"
  },
  {
    "path": "test/qm7/1451.xyz",
    "content": "13\ncharge = 0\n C 0.922891 -0.071064 0.045599\n C 2.367974 -0.061800 0.065250\n C 3.577077 -0.054410 0.082144\n C 4.936400 -0.046846 0.099818\n C 6.148844 -0.036530 0.124123\n C 7.560001 -0.043402 0.109545\n C 8.329116 0.393800 1.108999\n H 0.517936 0.709389 0.695466\n H 0.534363 -1.032916 0.391502\n H 0.544604 0.101032 -0.965714\n H 8.025514 -0.437888 -0.791174\n H 7.900000 0.792808 2.020153\n H 9.408601 0.359307 1.031190"
  },
  {
    "path": "test/qm7/1452.xyz",
    "content": "11\ncharge = 0\n C 1.167520 0.078894 0.019491\n C 2.611336 0.078625 0.019529\n C 3.821492 0.078560 0.019521\n C 5.175453 0.078577 0.019516\n C 6.391174 0.078669 0.019504\n C 7.746411 0.078783 0.019501\n C 8.954037 0.078921 0.019490\n H 0.778276 -0.713101 -0.625900\n H 0.778661 1.033941 -0.343778\n H 0.778386 -0.083910 1.028141\n H 10.018254 0.079041 0.019484"
  },
  {
    "path": "test/qm7/1453.xyz",
    "content": "19\ncharge = 0\n C 6.163751 0.962574 3.827565\n C 5.782921 0.603855 2.473530\n C 5.464691 0.312321 1.350620\n C 5.080376 -0.057974 -0.002765\n C 5.626550 -1.417797 -0.461350\n C 5.057403 -1.771878 -1.826803\n C 7.146676 -1.429615 -0.477034\n H 5.415118 0.627404 4.550062\n H 6.267946 2.045655 3.932244\n H 7.119310 0.507949 4.101703\n H 5.422932 0.715589 -0.702241\n H 3.986653 -0.068705 -0.073042\n H 5.283993 -2.165775 0.263469\n H 5.365257 -1.037576 -2.578416\n H 3.964433 -1.797409 -1.813137\n H 5.411597 -2.751018 -2.158056\n H 7.531126 -0.704595 -1.202241\n H 7.527687 -2.414504 -0.758263\n H 7.553970 -1.172111 0.502757"
  },
  {
    "path": "test/qm7/1454.xyz",
    "content": "17\ncharge = 0\n C 1.023639 0.052737 -0.029930\n C 2.473744 -0.001393 -0.053856\n C 3.675090 -0.050669 -0.070282\n C 5.131300 -0.114527 -0.099702\n C 5.716640 0.050675 -1.483098\n C 5.387875 1.324517 -2.190119\n C 6.491875 -0.889044 -2.011279\n H 0.670418 1.011430 0.358363\n H 0.612715 -0.737111 0.604048\n H 0.609460 -0.075944 -1.033185\n H 5.465148 -1.064678 0.327102\n H 5.529104 0.676886 0.550049\n H 5.730001 2.189563 -1.611514\n H 4.305414 1.432718 -2.304098\n H 5.850593 1.364364 -3.176665\n H 6.712764 -1.808436 -1.479998\n H 6.930519 -0.769900 -2.995947"
  },
  {
    "path": "test/qm7/1455.xyz",
    "content": "15\ncharge = 0\n C 0.885133 0.170924 -0.056990\n C 2.331458 0.058803 -0.038873\n C 3.528508 -0.038433 -0.030269\n C 4.984113 -0.150607 -0.011088\n C 5.526753 -0.953876 -1.102889\n C 5.981204 -1.613234 -1.997974\n C 6.521416 -2.411188 -3.082487\n H 0.464372 -0.361286 -0.913815\n H 0.572398 1.215904 -0.124766\n H 0.446301 -0.253119 0.849646\n H 5.300815 -0.581317 0.946482\n H 5.424448 0.853153 -0.047451\n H 7.201843 -1.822588 -3.702929\n H 5.721162 -2.786345 -3.725356\n H 7.075285 -3.271983 -2.699551"
  },
  {
    "path": "test/qm7/1456.xyz",
    "content": "17\ncharge = 0\n C 1.000037 0.049958 0.056454\n C 2.451273 0.069394 0.054117\n C 3.653906 0.081921 0.058323\n C 5.107710 0.110518 0.039640\n C 5.678256 0.753764 -1.232587\n C 7.169600 0.724423 -1.256272\n C 7.952611 1.792289 -1.316338\n H 0.620424 -0.964286 0.204496\n H 0.600732 0.421039 -0.890923\n H 0.599300 0.677448 0.856666\n H 5.492917 -0.911348 0.133861\n H 5.476473 0.656654 0.914492\n H 5.319114 1.782979 -1.312809\n H 5.282830 0.209617 -2.097553\n H 7.628730 -0.262720 -1.212343\n H 7.538992 2.795399 -1.359970\n H 9.032916 1.705161 -1.329246"
  },
  {
    "path": "test/qm7/1457.xyz",
    "content": "15\ncharge = 0\n C 0.997525 -0.099091 0.005175\n C 2.448605 -0.107857 0.006103\n C 3.651069 -0.120218 -0.000922\n C 5.104532 -0.119516 0.013357\n C 5.674365 0.688895 1.190659\n C 7.126581 0.691128 1.206694\n C 8.327061 0.678630 1.199114\n H 0.609132 0.566427 0.780207\n H 0.598271 -1.099204 0.191719\n H 0.607762 0.244038 -0.956495\n H 5.487259 0.295934 -0.923797\n H 5.478193 -1.146351 0.070970\n H 5.296701 0.273914 2.129775\n H 5.305509 1.717276 1.134457\n H 9.391234 0.672095 1.198983"
  },
  {
    "path": "test/qm7/1458.xyz",
    "content": "21\ncharge = 0\n C 3.136947 -1.852268 0.611536\n C 4.005038 -0.850573 -0.143956\n C 3.972169 0.509644 0.472466\n C 4.985251 1.237088 0.947720\n C 6.417371 0.796757 0.946719\n C 4.729792 2.599311 1.533468\n C 5.373426 3.741875 0.752951\n H 3.132011 -2.826009 0.115687\n H 2.102075 -1.505224 0.675277\n H 3.500403 -1.992280 1.632356\n H 3.640384 -0.778578 -1.176582\n H 5.027714 -1.227630 -0.212789\n H 2.975873 0.947192 0.544345\n H 6.540476 -0.247172 0.662101\n H 6.857133 0.930382 1.940871\n H 7.016791 1.399913 0.257390\n H 5.107450 2.620783 2.564197\n H 3.650503 2.764865 1.593531\n H 6.461988 3.654734 0.727794\n H 5.133176 4.705674 1.208011\n H 5.015140 3.757515 -0.279493"
  },
  {
    "path": "test/qm7/1459.xyz",
    "content": "19\ncharge = 0\n C 2.482766 0.316320 1.682574\n C 3.091113 -0.305249 0.427865\n C 3.451826 0.720373 -0.591215\n C 4.645692 0.973756 -1.150216\n C 5.901132 0.220771 -0.839317\n C 4.732911 2.051367 -2.131024\n C 5.828413 2.431732 -2.788388\n H 2.177474 -0.454024 2.394468\n H 1.600489 0.913305 1.437220\n H 3.199291 0.974429 2.179278\n H 2.357844 -0.993425 -0.012316\n H 3.954487 -0.915143 0.700300\n H 2.621922 1.351241 -0.909977\n H 5.750833 -0.547611 -0.083523\n H 6.679426 0.900552 -0.480001\n H 6.293411 -0.263875 -1.738547\n H 3.800126 2.576481 -2.325902\n H 6.788316 1.949957 -2.641907\n H 5.795739 3.246153 -3.501782"
  },
  {
    "path": "test/qm7/1460.xyz",
    "content": "17\ncharge = 0\n C 1.688581 1.508932 0.092634\n C 2.390987 0.158115 -0.019635\n C 3.080447 -0.009590 -1.329431\n C 4.381537 -0.243346 -1.555565\n C 5.443181 -0.398795 -0.505141\n C 4.842089 -0.367568 -2.900376\n C 5.276948 -0.480645 -4.017235\n H 1.144678 1.589618 1.036439\n H 0.971201 1.647938 -0.720142\n H 2.408078 2.329212 0.042831\n H 1.641232 -0.636965 0.081353\n H 3.084460 0.031016 0.813752\n H 2.440929 0.080632 -2.204948\n H 5.054079 -0.255315 0.501520\n H 6.248084 0.321718 -0.671437\n H 5.891276 -1.394430 -0.563130\n H 5.646723 -0.578028 -5.010180"
  },
  {
    "path": "test/qm7/1461.xyz",
    "content": "19\ncharge = 0\n C 1.800561 1.194557 0.461759\n C 2.954723 0.391685 -0.131101\n C 3.113982 -0.946208 0.506299\n C 4.212206 -1.378432 1.130837\n C 4.344880 -2.678802 1.750829\n C 5.444810 -3.109552 2.373074\n C 5.598107 -4.441923 3.016938\n H 1.686180 2.154662 -0.046910\n H 1.965695 1.388911 1.523938\n H 0.855806 0.652522 0.367279\n H 3.889124 0.953885 -0.039252\n H 2.775325 0.260581 -1.206048\n H 2.249026 -1.608438 0.458633\n H 5.079872 -0.721638 1.186530\n H 3.477589 -3.335955 1.696004\n H 6.305366 -2.443422 2.420844\n H 4.690498 -5.040700 2.918546\n H 5.827089 -4.342825 4.083425\n H 6.427061 -5.003810 2.573386"
  },
  {
    "path": "test/qm7/1462.xyz",
    "content": "21\ncharge = 0\n C 2.681353 -1.436963 0.462139\n C 3.411998 -0.099383 0.410600\n C 3.237129 0.603940 -0.895260\n C 4.217123 0.947033 -1.722480\n C 4.046412 1.643745 -3.036690\n C 4.750343 2.998722 -3.027565\n C 4.564067 0.775761 -4.181271\n H 2.797288 -1.913638 1.438408\n H 3.065840 -2.120802 -0.298243\n H 1.610989 -1.307820 0.279884\n H 4.478894 -0.247445 0.604333\n H 3.034944 0.540122 1.218599\n H 2.209626 0.834865 -1.180404\n H 5.246414 0.713983 -1.442059\n H 2.973991 1.813585 -3.190289\n H 5.824739 2.875566 -2.859015\n H 4.359836 3.642317 -2.236465\n H 4.621484 3.512930 -3.983871\n H 5.631301 0.567266 -4.056537\n H 4.434701 1.278715 -5.143535\n H 4.039228 -0.181097 -4.220979"
  },
  {
    "path": "test/qm7/1463.xyz",
    "content": "19\ncharge = 0\n C 2.274467 0.754094 -1.437490\n C 3.323005 0.131072 -0.520866\n C 3.109106 0.472952 0.914753\n C 3.992652 1.106406 1.688669\n C 3.805571 1.457486 3.091574\n C 2.516418 1.093758 3.760615\n C 4.777800 2.092568 3.754314\n H 2.433809 0.456839 -2.476577\n H 2.309644 1.844697 -1.386117\n H 1.266519 0.441121 -1.152169\n H 4.324883 0.446549 -0.827442\n H 3.289800 -0.959556 -0.639108\n H 2.147361 0.181779 1.334100\n H 4.949323 1.395891 1.256336\n H 2.353974 0.011969 3.739666\n H 1.664692 1.555133 3.251993\n H 2.511351 1.420201 4.800737\n H 5.711203 2.354231 3.267806\n H 4.669012 2.366910 4.797285"
  },
  {
    "path": "test/qm7/1464.xyz",
    "content": "17\ncharge = 0\n C 1.981535 -1.779676 -0.164117\n C 2.542938 -0.365036 -0.054319\n C 3.047953 -0.052537 1.311605\n C 4.305159 0.300456 1.593567\n C 4.790149 0.592631 2.892898\n C 5.238040 0.848348 3.983000\n C 5.765059 1.152744 5.298279\n H 1.584974 -1.967329 -1.164497\n H 1.170644 -1.937789 0.551680\n H 2.754665 -2.523431 0.041126\n H 1.751366 0.349285 -0.314229\n H 3.345317 -0.220309 -0.784101\n H 2.333783 -0.132338 2.128934\n H 5.025978 0.377747 0.780941\n H 5.869017 0.245697 5.900223\n H 5.104817 1.837013 5.837858\n H 6.749595 1.622033 5.227553"
  },
  {
    "path": "test/qm7/1465.xyz",
    "content": "19\ncharge = 0\n C 1.712202 0.370912 1.149178\n C 2.607248 -0.119908 0.016044\n C 3.001903 0.972843 -0.921346\n C 4.248354 1.346685 -1.184763\n C 4.637194 2.453453 -2.117248\n C 5.382431 3.548790 -1.417724\n C 6.623636 3.921995 -1.695326\n H 1.410929 -0.453459 1.799696\n H 0.802987 0.836452 0.759123\n H 2.228853 1.114771 1.760143\n H 2.073882 -0.898585 -0.543402\n H 3.505860 -0.591713 0.425098\n H 2.183660 1.499748 -1.414380\n H 5.071000 0.832117 -0.689086\n H 3.731757 2.862430 -2.580368\n H 5.263360 2.058964 -2.925933\n H 4.842463 4.047435 -0.614881\n H 7.195053 3.443041 -2.484961\n H 7.113239 4.719637 -1.148574"
  },
  {
    "path": "test/qm7/1466.xyz",
    "content": "17\ncharge = 0\n C 1.723504 -1.438601 -0.239068\n C 2.501004 -0.180207 0.131876\n C 2.911328 0.612850 -1.064221\n C 4.161552 0.902935 -1.397453\n C 4.549701 1.705429 -2.606202\n C 5.483259 1.002865 -3.476084\n C 6.256945 0.413843 -4.179926\n H 1.408985 -1.984298 0.653453\n H 2.333452 -2.107668 -0.850162\n H 0.825864 -1.192125 -0.812501\n H 3.387562 -0.444367 0.716192\n H 1.875201 0.445314 0.780383\n H 2.103694 0.958796 -1.710533\n H 4.982166 0.552589 -0.774874\n H 5.015848 2.648183 -2.291948\n H 3.654480 1.976269 -3.174832\n H 6.939964 -0.107506 -4.807602"
  },
  {
    "path": "test/qm7/1467.xyz",
    "content": "19\ncharge = 0\n C 2.348363 -1.389551 -0.746216\n C 2.320681 -0.013861 -0.084606\n C 2.815885 1.086386 -0.982655\n C 1.957892 1.917750 -1.584064\n C 4.248559 1.240896 -1.215311\n C 5.229346 0.548706 -0.632813\n C 6.680045 0.758169 -0.892162\n H 1.996375 -2.159789 -0.055708\n H 3.354721 -1.660541 -1.070377\n H 1.702931 -1.404311 -1.627214\n H 2.917086 -0.035704 0.833607\n H 1.296770 0.218272 0.219407\n H 0.888268 1.842207 -1.423601\n H 2.303428 2.698401 -2.253246\n H 4.520978 2.014679 -1.931856\n H 4.979210 -0.225822 0.088689\n H 6.846171 1.553258 -1.621543\n H 7.150195 -0.155925 -1.270220\n H 7.212098 1.021989 0.027980"
  },
  {
    "path": "test/qm7/1468.xyz",
    "content": "21\ncharge = 0\n C 1.253299 -0.111459 -0.226985\n C 2.734587 0.143794 -0.019635\n C 3.100973 1.042733 1.129127\n C 2.191489 1.592017 1.929710\n C 4.574059 1.311132 1.353445\n C 5.351624 0.040523 1.692429\n C 5.218611 2.038370 0.174605\n H 1.097262 -0.772758 -1.081932\n H 0.710372 0.816494 -0.420827\n H 0.802586 -0.586433 0.647484\n H 3.158283 0.564813 -0.939319\n H 3.248990 -0.815697 0.112107\n H 1.128782 1.425108 1.802859\n H 2.488096 2.236599 2.750597\n H 4.635815 1.975400 2.222378\n H 5.393509 -0.645453 0.842440\n H 4.897965 -0.488827 2.533365\n H 6.381777 0.286622 1.962308\n H 5.256159 1.407052 -0.716920\n H 6.246699 2.318614 0.417747\n H 4.669543 2.948464 -0.077263"
  },
  {
    "path": "test/qm7/1469.xyz",
    "content": "19\ncharge = 0\n C 3.593788 -0.020785 1.248368\n C 2.972464 -0.144933 -0.138480\n C 3.326347 1.000777 -1.047759\n C 2.392203 1.817932 -1.532932\n C 4.755319 1.186293 -1.394602\n C 5.520328 -0.029308 -1.828158\n C 5.333964 2.384139 -1.319299\n H 3.329294 -0.877263 1.872677\n H 3.244769 0.885400 1.748803\n H 4.683772 0.033994 1.195623\n H 1.884368 -0.203733 -0.054277\n H 3.297288 -1.086509 -0.596272\n H 1.346490 1.692731 -1.272087\n H 2.644366 2.622534 -2.213785\n H 5.028474 -0.521407 -2.672857\n H 5.585723 -0.769612 -1.025038\n H 6.535658 0.235433 -2.124928\n H 4.788234 3.251753 -0.967717\n H 6.373051 2.525776 -1.597170"
  },
  {
    "path": "test/qm7/1471.xyz",
    "content": "19\ncharge = 0\n C 1.085279 0.511308 -0.129406\n C 2.510264 0.037563 0.078693\n C 2.744459 -1.441280 -0.028490\n C 1.781557 -2.327696 -0.261669\n C 4.179272 -1.878446 0.140190\n C 5.054963 -1.451909 -0.998408\n C 6.125493 -0.677644 -0.891495\n H 1.025099 1.597274 -0.032251\n H 0.405312 0.074310 0.605918\n H 0.717958 0.245831 -1.123663\n H 2.866139 0.361359 1.066222\n H 3.177402 0.538949 -0.633132\n H 0.747379 -2.034560 -0.396370\n H 2.000871 -3.388250 -0.323406\n H 4.205669 -2.970029 0.223193\n H 4.584072 -1.470920 1.074021\n H 4.761009 -1.821903 -1.979223\n H 6.447645 -0.286565 0.069010\n H 6.721658 -0.410683 -1.756537"
  },
  {
    "path": "test/qm7/1472.xyz",
    "content": "17\ncharge = 0\n C 2.996081 1.198273 -0.474733\n C 2.411337 -0.063307 0.152519\n C 2.797496 -0.262799 1.587798\n C 1.902385 -0.315699 2.567339\n C 4.273614 -0.385078 1.895566\n C 4.948033 -1.422874 1.128684\n C 5.498729 -2.279392 0.492846\n H 2.645093 1.312551 -1.502486\n H 4.087525 1.164821 -0.507053\n H 2.699828 2.089958 0.083522\n H 2.747268 -0.933129 -0.423744\n H 1.320823 -0.039351 0.084199\n H 0.842092 -0.207279 2.366297\n H 2.194976 -0.471579 3.600176\n H 4.408200 -0.578986 2.963207\n H 4.769502 0.571783 1.689823\n H 5.989608 -3.040703 -0.065681"
  },
  {
    "path": "test/qm7/1473.xyz",
    "content": "19\ncharge = 0\n C 2.139525 1.491264 -0.354035\n C 2.615866 0.044719 -0.247078\n C 3.213741 -0.486398 -1.523238\n C 2.314434 -0.864070 -2.608363\n C 0.981863 -0.885013 -2.557019\n C 4.548343 -0.588995 -1.633662\n C 5.359467 -1.056157 -2.791878\n H 1.691979 1.824568 0.585618\n H 1.396205 1.613850 -1.143786\n H 2.976686 2.154798 -0.582994\n H 1.781697 -0.593854 0.062620\n H 3.364886 -0.027576 0.546056\n H 2.781886 -1.163725 -3.540951\n H 0.427020 -0.603975 -1.669407\n H 0.398469 -1.193524 -3.416153\n H 5.132668 -0.296589 -0.762458\n H 4.765107 -1.329269 -3.662498\n H 5.960347 -1.927998 -2.511808\n H 6.068412 -0.280357 -3.099764"
  },
  {
    "path": "test/qm7/1474.xyz",
    "content": "17\ncharge = 0\n C 2.750334 -0.872277 -1.264999\n C 2.520238 0.046790 -0.070581\n C 2.969391 1.461982 -0.328948\n C 2.163567 2.526024 -0.461607\n C 0.679003 2.558449 -0.383373\n C 4.379985 1.640689 -0.449052\n C 5.576314 1.743612 -0.538283\n H 2.459997 -1.898058 -1.026938\n H 3.802975 -0.876936 -1.555627\n H 2.166332 -0.544931 -2.128402\n H 3.076957 -0.336185 0.790967\n H 1.465817 0.036298 0.209764\n H 2.644045 3.482630 -0.649961\n H 0.232836 1.579398 -0.213618\n H 0.258099 2.964449 -1.309167\n H 0.351418 3.225467 0.421134\n H 6.631790 1.851299 -0.619309"
  },
  {
    "path": "test/qm7/1475.xyz",
    "content": "19\ncharge = 0\n C 1.255926 0.550575 0.103351\n C 2.756856 0.478749 -0.114401\n C 3.190189 -0.662796 -1.050633\n C 2.653595 -0.460629 -2.436925\n C 1.819405 -1.276299 -3.064960\n C 4.687030 -0.756564 -1.091170\n C 5.399024 -1.793480 -0.674787\n H 0.996848 1.370345 0.777224\n H 0.879596 -0.375617 0.547048\n H 0.722327 0.704534 -0.837054\n H 3.267659 0.342898 0.843934\n H 3.122169 1.428033 -0.524170\n H 2.792034 -1.605123 -0.655880\n H 2.997023 0.441030 -2.944307\n H 1.455717 -2.185790 -2.596592\n H 1.472298 -1.068737 -4.070664\n H 5.202491 0.116064 -1.491505\n H 4.923590 -2.683187 -0.273101\n H 6.481922 -1.793617 -0.721318"
  },
  {
    "path": "test/qm7/1476.xyz",
    "content": "17\ncharge = 0\n C 2.857706 -0.014581 1.577399\n C 2.470024 -0.107289 0.113349\n C 3.048684 -1.344873 -0.597603\n C 2.556396 -1.430539 -2.016713\n C 1.762140 -2.384083 -2.477531\n C 4.508724 -1.339105 -0.570730\n C 5.709503 -1.315929 -0.566116\n H 2.419900 0.872661 2.039706\n H 3.941894 0.043134 1.694407\n H 2.507178 -0.887736 2.134875\n H 2.802088 0.787689 -0.422293\n H 1.381935 -0.152318 0.009995\n H 2.704088 -2.237742 -0.060567\n H 2.886522 -0.629866 -2.674746\n H 1.427018 -3.199963 -1.844363\n H 1.420259 -2.387268 -3.505855\n H 6.773660 -1.304985 -0.561736"
  },
  {
    "path": "test/qm7/1477.xyz",
    "content": "21\ncharge = 0\n C 2.302706 0.761679 1.164449\n C 2.582719 -0.113273 -0.054650\n C 3.100601 -1.483679 0.308368\n C 2.000181 -2.474396 0.552764\n C 4.406559 -1.766706 0.413243\n C 5.491229 -0.750908 0.202290\n C 4.955934 -3.120454 0.752768\n H 1.864932 1.719917 0.872788\n H 3.223285 0.962879 1.717418\n H 1.606890 0.274490 1.852426\n H 3.272453 0.405395 -0.723470\n H 1.653751 -0.236540 -0.622825\n H 1.236139 -2.037425 1.204384\n H 2.331220 -3.401312 1.016551\n H 1.494250 -2.728065 -0.386088\n H 5.122990 0.260390 0.042094\n H 6.117589 -1.024815 -0.654667\n H 6.157416 -0.725945 1.071851\n H 4.200682 -3.900015 0.823627\n H 5.501762 -3.090576 1.702895\n H 5.681800 -3.431830 -0.006805"
  },
  {
    "path": "test/qm7/1478.xyz",
    "content": "19\ncharge = 0\n C 2.653221 -1.262881 -0.737125\n C 3.017420 0.077479 -0.102833\n C 2.843221 1.253872 -1.019854\n C 1.440910 1.529788 -1.461657\n C 3.907893 1.982308 -1.390679\n C 3.926031 3.133731 -2.266631\n C 5.035339 3.801008 -2.590260\n H 2.824852 -2.081010 -0.033972\n H 3.259234 -1.449461 -1.627081\n H 1.602611 -1.300339 -1.033012\n H 4.053496 0.044671 0.244803\n H 2.392254 0.226295 0.787462\n H 1.068489 0.730659 -2.110446\n H 1.340265 2.468577 -2.003136\n H 0.770893 1.565560 -0.596024\n H 4.879349 1.686161 -0.997855\n H 2.982295 3.469519 -2.686453\n H 6.005164 3.505426 -2.202336\n H 5.009370 4.658846 -3.250894"
  },
  {
    "path": "test/qm7/1479.xyz",
    "content": "17\ncharge = 0\n C 2.092435 -1.586989 -0.156037\n C 2.729120 -0.220225 0.082736\n C 3.086067 0.509915 -1.177016\n C 1.967717 0.878612 -2.093054\n C 4.366375 0.810595 -1.444806\n C 4.820030 1.494942 -2.598863\n C 5.244004 2.073476 -3.566734\n H 1.879000 -2.081058 0.794221\n H 2.760277 -2.233258 -0.730561\n H 1.150873 -1.505579 -0.702964\n H 3.625530 -0.336660 0.697684\n H 2.030029 0.398626 0.659964\n H 1.494669 -0.014993 -2.512227\n H 2.313587 1.498802 -2.919329\n H 1.187540 1.419459 -1.547158\n H 5.135487 0.516114 -0.735000\n H 5.614161 2.584120 -4.423655"
  },
  {
    "path": "test/qm7/1480.xyz",
    "content": "21\ncharge = 0\n C 2.864938 -0.843704 -1.306523\n C 2.512976 -0.102244 -0.027869\n C 3.066326 -0.711687 1.276697\n C 2.590913 0.164993 2.441191\n C 2.543883 -2.128470 1.477642\n C 4.569609 -0.649767 1.242069\n C 5.426404 -1.653981 1.364441\n H 2.486164 -0.305915 -2.178802\n H 2.430882 -1.845874 -1.328415\n H 3.946549 -0.948316 -1.421703\n H 1.423104 -0.033549 0.069967\n H 2.875426 0.930298 -0.097981\n H 1.498003 0.188692 2.480922\n H 2.945577 1.193393 2.329850\n H 2.960366 -0.218069 3.395315\n H 1.450496 -2.130797 1.470149\n H 2.871554 -2.533552 2.438287\n H 2.886012 -2.808276 0.694941\n H 4.968751 0.356311 1.107973\n H 5.101949 -2.679770 1.499891\n H 6.496307 -1.482008 1.334970"
  },
  {
    "path": "test/qm7/1481.xyz",
    "content": "19\ncharge = 0\n C 2.853274 -0.189668 1.389984\n C 2.446804 0.059937 -0.051157\n C 2.978762 1.364423 -0.680528\n C 2.493106 1.442511 -2.132805\n C 2.475675 2.591607 0.088024\n C 4.442846 1.355479 -0.672691\n C 5.644409 1.349384 -0.674346\n H 2.489598 -1.163457 1.725275\n H 2.442778 0.562214 2.067502\n H 3.940492 -0.182629 1.497074\n H 1.354075 0.084656 -0.132136\n H 2.786023 -0.773817 -0.674004\n H 1.400054 1.457019 -2.158000\n H 2.840540 0.581096 -2.706494\n H 2.861972 2.347627 -2.618811\n H 1.382249 2.590714 0.113395\n H 2.807707 3.509944 -0.399820\n H 2.847160 2.603812 1.113066\n H 6.708587 1.346498 -0.677158"
  },
  {
    "path": "test/qm7/1482.xyz",
    "content": "21\ncharge = 0\n C 3.086834 0.481931 1.300802\n C 2.612612 0.040485 -0.072347\n C 3.083016 -1.361272 -0.474710\n C 2.414629 -1.794716 -1.777475\n C 4.573096 -1.422737 -0.605848\n C 5.384775 -2.199628 0.101151\n C 6.866628 -2.260411 -0.050505\n H 2.727073 1.485261 1.540508\n H 4.177599 0.491372 1.360050\n H 2.722212 -0.196024 2.078121\n H 2.953177 0.755317 -0.831817\n H 1.517571 0.061181 -0.107495\n H 2.783621 -2.059480 0.317705\n H 2.693433 -1.125926 -2.597712\n H 1.325374 -1.770719 -1.685093\n H 2.713055 -2.807189 -2.057290\n H 5.005441 -0.766278 -1.364171\n H 4.948893 -2.853206 0.856575\n H 7.216850 -1.575375 -0.825295\n H 7.196480 -3.270432 -0.314786\n H 7.371830 -2.002673 0.886031"
  },
  {
    "path": "test/qm7/1483.xyz",
    "content": "21\ncharge = 0\n C 3.363078 -0.152539 1.349568\n C 2.746575 0.447001 0.098161\n C 3.445197 0.036069 -1.201953\n C 2.688620 0.585622 -2.410018\n C 4.903396 0.431629 -1.231608\n C 5.235236 1.887891 -1.113045\n C 5.858768 -0.483971 -1.365450\n H 2.814183 0.149811 2.244461\n H 4.403891 0.156615 1.472549\n H 3.353444 -1.245402 1.306434\n H 2.734844 1.540533 0.172612\n H 1.696233 0.143994 0.025384\n H 3.414908 -1.058884 -1.258416\n H 2.628280 1.676826 -2.382923\n H 1.664904 0.202758 -2.425123\n H 3.173138 0.297085 -3.345437\n H 4.896141 2.297462 -0.156252\n H 4.747774 2.475583 -1.896424\n H 6.310927 2.051732 -1.186846\n H 5.622434 -1.539853 -1.446407\n H 6.908041 -0.209983 -1.400578"
  },
  {
    "path": "test/qm7/1484.xyz",
    "content": "19\ncharge = 0\n C 2.910654 0.340366 -1.326835\n C 2.523881 -0.004770 0.099198\n C 3.085234 0.964602 1.146952\n C 2.557096 0.636073 2.543407\n C 4.545530 0.983342 1.134608\n C 5.748909 0.982476 1.136134\n C 7.200617 0.988963 1.137573\n H 2.488940 -0.377393 -2.034021\n H 3.996125 0.337596 -1.448062\n H 2.547299 1.333942 -1.605075\n H 2.864693 -1.016003 0.345935\n H 1.433014 -0.009018 0.199163\n H 2.740199 1.973514 0.881544\n H 2.870389 -0.366298 2.844540\n H 1.464822 0.672497 2.554814\n H 2.934643 1.343464 3.283385\n H 7.589297 1.766701 1.800024\n H 7.594805 1.176655 0.135457\n H 7.598933 0.030061 1.479027"
  },
  {
    "path": "test/qm7/1485.xyz",
    "content": "21\ncharge = 0\n C 2.797731 -1.155757 0.723839\n C 2.432797 0.134348 0.007523\n C 2.930586 0.240210 -1.433416\n C 2.300144 1.438666 -2.128231\n C 4.461507 0.306677 -1.504500\n C 5.003353 0.217672 -2.892110\n C 5.773250 1.123253 -3.479623\n H 2.349474 -1.190174 1.719539\n H 3.876642 -1.267467 0.852494\n H 2.438134 -2.028014 0.170075\n H 2.810166 0.994294 0.575229\n H 1.342066 0.237864 -0.001059\n H 2.612686 -0.669529 -1.962794\n H 2.565375 2.366802 -1.611039\n H 1.209897 1.361548 -2.133166\n H 2.640233 1.529823 -3.161761\n H 4.880453 -0.520452 -0.919581\n H 4.805324 1.234333 -1.031526\n H 4.730358 -0.678297 -3.449389\n H 6.069351 2.032963 -2.965800\n H 6.138994 0.988947 -4.491185"
  },
  {
    "path": "test/qm7/1486.xyz",
    "content": "19\ncharge = 0\n C 3.037432 0.141376 1.335896\n C 2.525820 0.271467 -0.089153\n C 2.956866 -0.849736 -1.031190\n C 2.307125 -0.691423 -2.397221\n C 4.486008 -0.963902 -1.158917\n C 5.128277 0.234192 -1.675672\n C 5.651751 1.228434 -2.100282\n H 2.611850 0.918321 1.974916\n H 4.124000 0.241642 1.389889\n H 2.767592 -0.826334 1.769828\n H 2.850251 1.229353 -0.511203\n H 1.430786 0.297749 -0.078885\n H 2.622738 -1.801076 -0.596895\n H 2.639281 0.233165 -2.877069\n H 1.218584 -0.653359 -2.309064\n H 2.561974 -1.522173 -3.060684\n H 4.725677 -1.804346 -1.819508\n H 4.924124 -1.205921 -0.185640\n H 6.122155 2.105162 -2.477746"
  },
  {
    "path": "test/qm7/1487.xyz",
    "content": "15\ncharge = 0\n C 2.768752 0.583227 1.488455\n C 2.404902 0.011218 0.132135\n C 2.982441 -1.401532 -0.098102\n C 2.486868 -1.975624 -1.347603\n C 2.054106 -2.427812 -2.370575\n C 4.444442 -1.406809 -0.059983\n C 5.642986 -1.391995 -0.017439\n H 2.338804 1.578997 1.613189\n H 3.851230 0.665893 1.605085\n H 2.390450 -0.046146 2.298924\n H 2.763180 0.660571 -0.670498\n H 1.319641 -0.060761 0.023905\n H 2.630096 -2.041696 0.723031\n H 1.678369 -2.833977 -3.279697\n H 6.706843 -1.387375 0.013325"
  },
  {
    "path": "test/qm7/1488.xyz",
    "content": "21\ncharge = 0\n C 2.086470 0.252936 -1.232906\n C 2.588751 0.032095 0.191523\n C 3.293513 1.229349 0.770610\n C 2.411328 2.376870 1.182997\n C 1.845083 2.203550 2.590753\n C 4.620265 1.227268 0.911662\n C 5.485834 2.313339 1.455721\n H 1.559563 -0.630150 -1.602773\n H 2.919886 0.458894 -1.908567\n H 1.394915 1.096634 -1.292739\n H 3.265940 -0.826595 0.205434\n H 1.737778 -0.234496 0.830736\n H 1.581022 2.465254 0.474418\n H 2.955269 3.322454 1.126061\n H 1.287507 1.268257 2.683184\n H 1.166522 3.021437 2.845912\n H 2.647089 2.182911 3.332133\n H 5.150641 0.327222 0.602633\n H 4.924191 3.203436 1.740215\n H 6.243700 2.613011 0.724221\n H 6.030741 1.968724 2.341081"
  },
  {
    "path": "test/qm7/1489.xyz",
    "content": "21\ncharge = 0\n C 3.164497 -0.622552 -1.213292\n C 2.853196 -0.348682 0.247598\n C 3.362687 1.005174 0.753721\n C 2.843400 1.278355 2.169483\n C 3.144639 2.675562 2.682496\n C 4.857440 1.059599 0.715264\n C 5.591271 1.904083 0.004078\n H 2.774343 -1.594542 -1.523920\n H 4.240478 -0.615651 -1.401003\n H 2.714617 0.137379 -1.858886\n H 3.279532 -1.141744 0.874314\n H 1.769676 -0.388293 0.405105\n H 2.973391 1.788380 0.088686\n H 3.269458 0.531502 2.850780\n H 1.760649 1.111025 2.176126\n H 4.219508 2.867245 2.713051\n H 2.747767 2.819552 3.690083\n H 2.694759 3.435447 2.036850\n H 5.362594 0.322624 1.341750\n H 5.132851 2.654239 -0.633328\n H 6.674828 1.878517 0.031245"
  },
  {
    "path": "test/qm7/1490.xyz",
    "content": "19\ncharge = 0\n C 2.815914 0.162957 -1.338525\n C 2.421215 -0.016230 0.115786\n C 2.967565 1.072202 1.048852\n C 2.423655 0.912757 2.474508\n C 2.821028 2.035183 3.415346\n C 4.426045 1.089197 1.040637\n C 5.627604 1.078717 1.043622\n H 2.397935 -0.633220 -1.958403\n H 3.901530 0.147532 -1.456266\n H 2.451531 1.116318 -1.731786\n H 2.763908 -0.990006 0.480663\n H 1.329994 -0.013243 0.208304\n H 2.627530 2.045182 0.666003\n H 2.766276 -0.048601 2.871008\n H 1.332260 0.852757 2.406780\n H 3.906883 2.103321 3.509928\n H 2.404817 1.875838 4.412456\n H 2.456729 3.000974 3.053601\n H 6.691810 1.076528 1.043417"
  },
  {
    "path": "test/qm7/1491.xyz",
    "content": "17\ncharge = 0\n C 1.014646 -0.054808 0.110257\n C 2.538190 0.016688 0.027716\n C 3.041185 1.375288 -0.088753\n C 3.435074 2.512555 -0.176066\n C 3.924398 3.834671 -0.321390\n C 3.703525 4.826987 0.545128\n C 4.218780 6.212117 0.385439\n H 0.685918 -1.092689 0.197146\n H 0.557359 0.377975 -0.781023\n H 0.647074 0.496199 0.977538\n H 2.890278 -0.567768 -0.829220\n H 2.977809 -0.452278 0.915277\n H 4.519967 4.033752 -1.211024\n H 3.107587 4.618227 1.430248\n H 4.803435 6.320289 -0.530083\n H 4.851710 6.495964 1.232746\n H 3.397667 6.936033 0.355963"
  },
  {
    "path": "test/qm7/1492.xyz",
    "content": "19\ncharge = 0\n C 1.024014 -0.127169 -0.017647\n C 2.549629 -0.072431 -0.049680\n C 3.063355 1.100893 -0.741120\n C 3.460532 2.079949 -1.318254\n C 3.965775 3.260184 -2.014039\n C 4.803181 4.134335 -1.080250\n C 4.754883 2.868105 -3.263388\n H 0.683797 -1.021213 0.509511\n H 0.615970 -0.148279 -1.029631\n H 0.615691 0.748142 0.490438\n H 2.940971 -0.973702 -0.534014\n H 2.940818 -0.084904 0.973464\n H 3.096110 3.847707 -2.335578\n H 5.686088 3.589918 -0.737067\n H 4.229191 4.435214 -0.202424\n H 5.136876 5.034866 -1.601978\n H 5.635949 2.282526 -2.990460\n H 5.088746 3.761717 -3.796770\n H 4.146323 2.267343 -3.941111"
  },
  {
    "path": "test/qm7/1494.xyz",
    "content": "15\ncharge = 0\n C 0.908808 0.142180 0.018225\n C 2.434823 0.070221 0.005282\n C 2.940761 -1.266390 -0.242956\n C 3.344401 -2.386918 -0.450971\n C 3.805749 -3.648788 -0.685012\n C 4.214661 -4.766816 -0.892042\n C 4.705585 -6.104421 -1.140158\n H 0.579952 1.165889 0.208247\n H 0.496667 -0.502365 0.796223\n H 0.497153 -0.180023 -0.939536\n H 2.832195 0.427220 0.962225\n H 2.832695 0.747093 -0.759306\n H 4.372027 -6.469601 -2.115316\n H 4.345441 -6.801448 -0.378573\n H 5.798692 -6.128533 -1.128053"
  },
  {
    "path": "test/qm7/1495.xyz",
    "content": "17\ncharge = 0\n C 1.029305 -0.128915 -0.002712\n C 2.537340 0.060775 -0.146437\n C 2.996612 1.359661 0.322315\n C 3.352002 2.438753 0.717892\n C 3.791441 3.751828 1.173107\n C 3.940861 4.737692 0.050161\n C 3.346851 5.920075 0.010237\n H 0.731259 -1.113938 -0.368387\n H 0.487505 0.628104 -0.572193\n H 0.725490 -0.043929 1.042062\n H 2.826627 -0.060775 -1.195968\n H 3.063774 -0.725660 0.405247\n H 4.755819 3.640646 1.686027\n H 3.089322 4.143888 1.916047\n H 4.587671 4.426832 -0.766377\n H 2.686464 6.250990 0.805999\n H 3.496758 6.600461 -0.819821"
  },
  {
    "path": "test/qm7/1496.xyz",
    "content": "15\ncharge = 0\n C 1.056732 -0.181904 -0.087119\n C 2.579329 -0.070816 -0.106111\n C 3.063391 1.174425 0.469655\n C 3.436261 2.210020 0.951297\n C 3.907415 3.463145 1.531662\n C 2.849871 4.258367 2.146573\n C 1.991341 4.922407 2.655810\n H 0.739024 -1.130292 -0.525371\n H 0.601303 0.630274 -0.656029\n H 0.676770 -0.129882 0.934432\n H 2.944743 -0.153151 -1.135349\n H 3.019685 -0.911171 0.441188\n H 4.399357 4.063926 0.757530\n H 4.676440 3.252211 2.284213\n H 1.225036 5.507440 3.106320"
  },
  {
    "path": "test/qm7/1497.xyz",
    "content": "21\ncharge = 0\n C 0.894939 -1.021749 1.373837\n C 2.412376 -0.958243 1.353020\n C 3.017416 -1.641307 0.128862\n C 4.506137 -1.546523 0.080938\n C 5.343343 -2.577240 0.078836\n C 6.833420 -2.483297 0.053940\n C 7.484701 -3.142223 1.265302\n H 0.485253 -0.528530 2.258293\n H 0.543387 -2.057429 1.378852\n H 0.466985 -0.534251 0.493148\n H 2.819020 -1.424670 2.256529\n H 2.738770 0.087691 1.378600\n H 2.592212 -1.178115 -0.771892\n H 2.715079 -2.694098 0.107372\n H 4.922144 -0.538295 0.057845\n H 4.928072 -3.585729 0.108556\n H 7.131327 -1.431935 -0.006289\n H 7.211058 -2.966248 -0.856093\n H 7.171361 -2.652973 2.190559\n H 8.574434 -3.090995 1.205386\n H 7.204388 -4.196652 1.337479"
  },
  {
    "path": "test/qm7/1498.xyz",
    "content": "21\ncharge = 0\n C 0.725902 0.219438 -2.349789\n C 1.962891 -0.320094 -1.652645\n C 2.788536 -1.247480 -2.542721\n C 3.964854 -1.832468 -1.833471\n C 5.261297 -1.700694 -2.119749\n C 6.304815 -2.363537 -1.273026\n C 5.808152 -0.915287 -3.270792\n H 0.152376 0.879798 -1.695223\n H 0.064481 -0.592876 -2.664631\n H 0.993601 0.789725 -3.243937\n H 1.670274 -0.860679 -0.745396\n H 2.596429 0.508579 -1.319125\n H 3.094779 -0.705295 -3.441283\n H 2.137651 -2.062267 -2.888192\n H 3.713094 -2.433724 -0.959721\n H 5.861295 -2.924226 -0.448885\n H 6.996072 -1.624550 -0.852675\n H 6.913004 -3.053291 -1.868904\n H 5.038143 -0.422415 -3.862230\n H 6.383032 -1.565572 -3.939328\n H 6.503851 -0.148195 -2.913577"
  },
  {
    "path": "test/qm7/1499.xyz",
    "content": "19\ncharge = 0\n C 1.048831 -0.293696 -0.206399\n C 2.553775 -0.216194 -0.016383\n C 2.974747 0.938976 0.890922\n C 4.445030 0.996430 1.119901\n C 5.237562 2.022138 0.799958\n C 6.667220 2.045608 1.025795\n C 7.464246 3.066735 0.711119\n H 0.770857 -1.124134 -0.859245\n H 0.659842 0.625005 -0.654344\n H 0.536650 -0.436034 0.749425\n H 3.048724 -0.104238 -0.986550\n H 2.922785 -1.157417 0.406332\n H 2.461174 0.824634 1.855392\n H 2.629324 1.887401 0.465756\n H 4.897767 0.115678 1.575955\n H 4.800483 2.908001 0.340888\n H 7.097120 1.157414 1.484892\n H 7.070745 3.968419 0.252601\n H 8.530049 3.034883 0.900775"
  },
  {
    "path": "test/qm7/1500.xyz",
    "content": "17\ncharge = 0\n C 1.030117 0.332096 -0.148517\n C 2.543688 0.228867 -0.077299\n C 3.019822 -1.180357 0.273433\n C 4.502296 -1.302966 0.297682\n C 5.216261 -1.671290 1.364608\n C 6.629364 -1.776711 1.381425\n C 7.828164 -1.875699 1.428764\n H 0.711419 1.346302 -0.398822\n H 0.570689 0.066343 0.807632\n H 0.623386 -0.341673 -0.907906\n H 2.932863 0.931246 0.666816\n H 2.981438 0.527623 -1.036196\n H 2.614484 -1.877968 -0.471987\n H 2.605665 -1.482316 1.241230\n H 5.031016 -1.060993 -0.622064\n H 4.704094 -1.913947 2.293655\n H 8.888324 -1.959848 1.461748"
  },
  {
    "path": "test/qm7/1501.xyz",
    "content": "21\ncharge = 0\n C 1.194323 2.059259 -0.914924\n C 2.709864 1.954177 -0.909949\n C 3.196495 0.549089 -1.263730\n C 4.690258 0.382084 -1.224610\n C 5.273441 -0.348823 -0.278616\n C 5.456844 1.082938 -2.311403\n C 6.962168 0.900773 -2.303215\n H 0.862374 3.068100 -0.659159\n H 0.748853 1.369698 -0.192324\n H 0.784245 1.813879 -1.898785\n H 3.099261 2.224110 0.077376\n H 3.126159 2.681634 -1.613844\n H 2.829534 0.294823 -2.267143\n H 2.737962 -0.166363 -0.573837\n H 4.684071 -0.849621 0.482077\n H 6.347811 -0.476516 -0.224722\n H 5.221410 2.153414 -2.268567\n H 5.051157 0.746707 -3.275152\n H 7.406482 1.282824 -1.380954\n H 7.417546 1.438162 -3.137754\n H 7.237532 -0.152548 -2.395464"
  },
  {
    "path": "test/qm7/1502.xyz",
    "content": "19\ncharge = 0\n C 0.731969 0.216834 -0.281272\n C 2.081069 -0.166252 0.302022\n C 3.246790 0.445521 -0.475855\n C 4.595288 0.052362 0.056256\n C 5.310765 0.887072 0.817148\n C 5.133057 -1.271832 -0.248259\n C 4.579942 -2.187141 -1.042403\n H -0.089382 -0.215848 0.294408\n H 0.633697 -0.131931 -1.313397\n H 0.597357 1.302334 -0.287829\n H 2.183406 -1.255026 0.321797\n H 2.144722 0.163445 1.343990\n H 3.158133 1.535667 -0.447449\n H 3.166521 0.157286 -1.530345\n H 4.956846 1.884278 1.053919\n H 6.273407 0.595116 1.222916\n H 6.085780 -1.501211 0.224080\n H 3.634181 -2.022742 -1.546355\n H 5.065162 -3.139633 -1.217773"
  },
  {
    "path": "test/qm7/1503.xyz",
    "content": "17\ncharge = 0\n C 1.391801 -0.327387 -0.027760\n C 2.879610 -0.132813 0.207939\n C 3.481841 0.917479 -0.720431\n C 4.963924 1.102025 -0.534368\n C 5.502794 2.239493 -0.088310\n C 5.789973 -0.016229 -0.854741\n C 6.450918 -0.979738 -1.142827\n H 0.977022 -1.077080 0.649627\n H 1.194435 -0.658946 -1.051056\n H 0.839395 0.603468 0.129404\n H 3.407160 -1.081015 0.065759\n H 3.058438 0.166359 1.246023\n H 2.987368 1.880661 -0.562308\n H 3.289894 0.624902 -1.759536\n H 4.876218 3.091032 0.151312\n H 6.572220 2.345632 0.043624\n H 7.048770 -1.823736 -1.393520"
  },
  {
    "path": "test/qm7/1504.xyz",
    "content": "21\ncharge = 0\n C 1.752544 -0.789714 1.426716\n C 3.263023 -0.743246 1.269545\n C 3.796307 0.686430 1.191480\n C 5.291069 0.789421 1.062556\n C 5.867894 0.240635 -0.206451\n C 6.012487 1.344892 2.038295\n C 7.490267 1.533526 2.107529\n H 1.386487 -1.817452 1.483788\n H 1.253475 -0.305521 0.582404\n H 1.434296 -0.272592 2.336393\n H 3.551085 -1.297578 0.370569\n H 3.741476 -1.254169 2.112132\n H 3.473375 1.233884 2.082914\n H 3.324974 1.184723 0.332634\n H 5.348803 0.662199 -1.073943\n H 5.738451 -0.844725 -0.263608\n H 6.930435 0.451713 -0.316628\n H 5.464558 1.712651 2.904918\n H 8.012054 1.166972 1.223739\n H 7.906965 1.013373 2.976597\n H 7.742273 2.592059 2.230711"
  },
  {
    "path": "test/qm7/1505.xyz",
    "content": "21\ncharge = 0\n C 1.314921 1.192024 3.205153\n C 2.789376 0.828919 3.155269\n C 3.446162 1.210795 1.838897\n C 4.932970 0.856691 1.743070\n C 5.453260 1.109654 0.329628\n C 5.743839 1.628074 2.736809\n C 6.489032 1.106343 3.700966\n H 0.863255 0.905095 4.157625\n H 0.755362 0.692326 2.408982\n H 1.169682 2.269055 3.081154\n H 2.908382 -0.249377 3.314941\n H 3.319222 1.314354 3.981070\n H 3.327139 2.289405 1.669243\n H 2.917442 0.716588 1.014670\n H 5.045852 -0.211203 1.969641\n H 5.365289 2.168536 0.067479\n H 4.879941 0.536881 -0.404103\n H 6.504665 0.829389 0.238477\n H 5.706712 2.712789 2.626579\n H 6.554366 0.032107 3.846403\n H 7.061351 1.729355 4.378837"
  },
  {
    "path": "test/qm7/1506.xyz",
    "content": "19\ncharge = 0\n C 0.923685 -0.044131 -0.033475\n C 2.422976 0.174901 0.078425\n C 3.219128 -0.764215 -0.811224\n C 4.738981 -0.581101 -0.725093\n C 5.476314 -1.650606 -1.531583\n C 5.142783 0.753899 -1.152953\n C 5.476896 1.845391 -1.527606\n H 0.370623 0.638633 0.615442\n H 0.648930 -1.064837 0.247958\n H 0.577416 0.118975 -1.057932\n H 2.738325 0.038387 1.119648\n H 2.668114 1.209451 -0.181297\n H 2.909902 -0.637114 -1.855139\n H 2.992694 -1.802934 -0.543320\n H 5.029170 -0.686104 0.328957\n H 5.207434 -1.586143 -2.588253\n H 5.209083 -2.645997 -1.169005\n H 6.557577 -1.530524 -1.450041\n H 5.775269 2.813278 -1.854110"
  },
  {
    "path": "test/qm7/1507.xyz",
    "content": "19\ncharge = 0\n C 0.970043 -0.019128 -0.076127\n C 2.488281 -0.020445 -0.071728\n C 3.070246 0.099769 -1.480963\n C 4.524682 0.103699 -1.507588\n C 5.728146 0.104212 -1.511205\n C 7.183597 0.107761 -1.497013\n C 7.767430 0.224649 -0.091154\n H 0.570310 -0.102783 0.936782\n H 0.574271 -0.855728 -0.659019\n H 0.575964 0.902875 -0.513176\n H 2.864679 -0.938454 0.388958\n H 2.865346 0.805982 0.537827\n H 2.696650 1.017859 -1.950012\n H 2.698982 -0.727040 -2.098312\n H 7.545599 0.935489 -2.116633\n H 7.548909 -0.808744 -1.973111\n H 7.440822 1.149060 0.388416\n H 8.859036 0.223116 -0.128425\n H 7.443419 -0.609649 0.533484"
  },
  {
    "path": "test/qm7/1508.xyz",
    "content": "17\ncharge = 0\n C 0.884680 -0.101334 -0.075014\n C 2.402572 -0.090940 -0.057257\n C 2.959405 0.399278 1.280317\n C 4.410307 0.422873 1.330273\n C 5.616185 0.440603 1.361184\n C 7.033775 0.440964 1.364304\n C 7.792375 0.999667 2.307506\n H 0.502631 -0.452531 -1.035782\n H 0.479267 0.899753 0.097257\n H 0.483175 -0.758307 0.701716\n H 2.786129 0.550434 -0.855954\n H 2.790561 -1.094317 -0.255071\n H 2.582693 -0.239584 2.088635\n H 2.575979 1.405341 1.489662\n H 7.511832 -0.058108 0.524287\n H 7.354716 1.505736 3.159724\n H 8.872799 0.960660 2.244233"
  },
  {
    "path": "test/qm7/1509.xyz",
    "content": "15\ncharge = 0\n C 0.922987 0.086651 0.046563\n C 2.440907 0.082942 0.050994\n C 3.019315 0.760599 -1.194255\n C 4.467678 0.773232 -1.219797\n C 5.676122 0.771676 -1.218932\n C 7.039568 0.772464 -1.222671\n C 8.245477 0.772693 -1.225017\n H 0.526218 -0.399517 0.940013\n H 0.526823 -0.444216 -0.823532\n H 0.528147 1.106092 0.020653\n H 2.817699 -0.942347 0.102095\n H 2.819011 0.595762 0.939732\n H 2.652420 1.792308 -1.255478\n H 2.651063 0.252824 -2.093888\n H 9.309455 0.773176 -1.227609"
  },
  {
    "path": "test/qm7/1510.xyz",
    "content": "21\ncharge = 0\n C 0.695104 1.187576 1.066432\n C 2.132083 0.814142 0.744676\n C 3.149690 1.641834 1.513428\n C 4.594597 1.271460 1.190145\n C 5.593098 2.116752 1.908593\n C 6.515061 1.667965 2.752062\n C 7.506849 2.515320 3.473370\n H -0.014873 0.578175 0.502373\n H 0.496964 2.235965 0.825910\n H 0.479863 1.049052 2.129780\n H 2.311109 0.931813 -0.330582\n H 2.293810 -0.248104 0.962289\n H 2.981484 1.524964 2.590385\n H 2.990724 2.705524 1.296578\n H 4.744496 1.372557 0.106684\n H 4.767602 0.216433 1.428808\n H 5.537918 3.189699 1.719723\n H 6.566686 0.595751 2.940875\n H 7.382467 3.571825 3.227318\n H 8.532487 2.225958 3.221967\n H 7.408590 2.404426 4.558166"
  },
  {
    "path": "test/qm7/1511.xyz",
    "content": "21\ncharge = 0\n C 1.304406 0.397582 -0.093447\n C 2.756617 -0.048306 -0.075091\n C 2.913805 -1.559073 0.010792\n C 4.366246 -1.997564 0.028711\n C 4.638062 -3.472208 0.111962\n C 6.089767 -3.840385 0.125881\n C 3.684914 -4.397319 0.169750\n H 1.218299 1.484881 -0.155411\n H 0.781504 0.073981 0.810972\n H 0.772740 -0.027050 -0.949681\n H 3.273208 0.417407 0.772347\n H 3.264517 0.317152 -0.975305\n H 2.399105 -2.024038 -0.838073\n H 2.407823 -1.923629 0.912325\n H 4.881457 -1.510435 0.868708\n H 4.872803 -1.609998 -0.866570\n H 6.601598 -3.376723 0.975944\n H 6.592937 -3.477153 -0.776585\n H 6.232577 -4.919896 0.187038\n H 2.631843 -4.144303 0.160456\n H 3.933674 -5.451313 0.228966"
  },
  {
    "path": "test/qm7/1513.xyz",
    "content": "21\ncharge = 0\n C 0.623959 0.636837 -0.222433\n C 2.128955 0.433778 -0.176318\n C 2.898878 1.498802 -0.941125\n C 4.405661 1.303239 -0.902207\n C 5.170520 2.373392 -1.676820\n C 6.650803 2.204785 -1.595353\n C 7.459826 2.019386 -2.629184\n H 0.096033 -0.140375 0.334968\n H 0.254560 0.615935 -1.251698\n H 0.342837 1.602507 0.207388\n H 2.379465 -0.552955 -0.582784\n H 2.466708 0.424440 0.866598\n H 2.649991 2.487481 -0.534803\n H 2.560716 1.509251 -1.985125\n H 4.660579 0.317401 -1.307622\n H 4.745669 1.299189 0.140744\n H 4.897512 3.357623 -1.273465\n H 4.857408 2.368313 -2.726274\n H 7.077340 2.227845 -0.592929\n H 7.079821 1.986482 -3.646068\n H 8.529027 1.896345 -2.500311"
  },
  {
    "path": "test/qm7/1514.xyz",
    "content": "19\ncharge = 0\n C 0.915694 0.071865 -0.032372\n C 2.434619 0.057335 -0.059645\n C 3.002644 -0.574811 -1.320492\n C 4.521432 -0.591956 -1.351801\n C 5.072882 -1.230505 -2.626909\n C 6.524903 -1.256718 -2.675018\n C 7.725483 -1.268898 -2.696171\n H 0.535581 0.531083 0.882994\n H 0.510024 -0.942271 -0.087827\n H 0.510906 0.634405 -0.878431\n H 2.813023 -0.483071 0.815721\n H 2.813918 1.081686 0.031595\n H 2.625270 -0.034009 -2.197810\n H 2.623786 -1.600713 -1.412986\n H 4.907050 -1.138009 -0.484872\n H 4.908578 0.428667 -1.268762\n H 4.697193 -0.688257 -3.502291\n H 4.694912 -2.255302 -2.718541\n H 8.789203 -1.282031 -2.719182"
  },
  {
    "path": "test/qm7/1515.xyz",
    "content": "16\ncharge = 0\n C 0.561029 1.140354 0.657465\n C -0.894815 0.752012 0.445790\n C -0.905232 0.006207 -0.859409\n C 0.545296 0.011892 -1.319052\n N 1.230852 0.006724 -0.011139\n C 0.565834 -1.135863 0.646410\n C -0.891627 -0.751409 0.439137\n H 0.852942 1.184018 1.709281\n H 0.836958 2.080082 0.173607\n H -1.736146 1.333976 0.794155\n H -1.754678 0.007314 -1.527469\n H 0.820556 0.904434 -1.885652\n H 0.824466 -0.873620 -1.894666\n H 0.858239 -1.188379 1.697685\n H 0.845505 -2.069847 0.153612\n H -1.730589 -1.339915 0.782163"
  },
  {
    "path": "test/qm7/1516.xyz",
    "content": "16\ncharge = 0\n C 1.726847 0.008190 -0.531217\n C 0.822508 0.801045 0.368048\n C 0.761711 -0.708091 0.355859\n N -0.622732 -1.010133 -0.075623\n C -0.855680 0.008654 -1.155006\n C -0.620630 1.063699 -0.072093\n C -1.335329 -0.000581 0.804883\n H 2.758793 -0.053465 -0.202931\n H 1.627479 0.026366 -1.608389\n H 1.231803 1.369739 1.193631\n H 1.124411 -1.329468 1.164106\n H -1.897557 -0.047329 -1.470803\n H -0.214143 -0.054392 -2.032013\n H -0.949406 2.099920 -0.164523\n H -2.416442 -0.062280 0.662426\n H -1.075914 -0.058275 1.864055"
  },
  {
    "path": "test/qm7/1517.xyz",
    "content": "16\ncharge = 0\n C -0.853544 0.000280 -1.222738\n C -0.595829 1.018576 -0.099081\n C -1.335178 -0.000409 0.818281\n C -0.595604 -1.018660 -0.099716\n C 0.854349 -0.740075 0.330392\n N 1.760365 0.000360 -0.528991\n C 0.854179 0.740036 0.330864\n H -0.231832 0.000628 -2.120851\n H -1.901465 0.000256 -1.522627\n H -0.905758 2.059413 -0.183491\n H -2.420330 -0.000487 0.688944\n H -1.072921 -0.000711 1.879155\n H -0.905303 -2.059513 -0.184776\n H 1.308463 -1.351049 1.101830\n H 1.483373 0.000642 -1.503082\n H 1.308156 1.350623 1.102689"
  },
  {
    "path": "test/qm7/1518.xyz",
    "content": "15\ncharge = 0\n C -1.021989 -0.000709 -1.077820\n C -0.617497 1.029042 0.002655\n C -1.054442 -0.035028 1.036194\n C -0.594975 -1.062144 -0.030961\n C 0.906662 -1.074029 -0.008269\n N 1.569389 0.023832 0.019577\n N 0.818129 1.131339 0.026685\n H -0.495366 0.026064 -2.032398\n H -2.101318 -0.002231 -1.229191\n H -1.061624 2.024237 0.011988\n H -2.137904 -0.040934 1.154266\n H -0.557350 -0.039461 2.006834\n H -1.038996 -2.056370 -0.053917\n H 1.478107 -1.995063 -0.014663\n H 1.306894 2.003866 0.046231"
  },
  {
    "path": "test/qm7/1519.xyz",
    "content": "16\ncharge = 0\n C 1.716797 0.078804 -0.427613\n C 0.769940 0.888306 0.363744\n C -0.663213 1.085783 -0.118433\n C -1.366237 0.086139 0.851629\n C -0.529663 -0.922430 0.029712\n C -0.842791 -0.016683 -1.177339\n N 0.831041 -0.579286 0.528613\n H 2.756153 0.067161 -0.115752\n H 1.576684 -0.057096 -1.492565\n H 1.124994 1.494670 1.191530\n H -1.013587 2.105521 -0.270516\n H -2.441207 0.004361 0.686136\n H -1.130156 0.159186 1.914688\n H -0.717235 -1.994679 0.031220\n H -1.887372 -0.113237 -1.471788\n H -0.216746 -0.033030 -2.068557"
  },
  {
    "path": "test/qm7/1520.xyz",
    "content": "15\ncharge = 0\n C -0.992777 0.007659 -1.077840\n C -0.623836 1.047741 0.002691\n C -1.030206 -0.026909 1.034871\n C -0.549431 -1.043803 -0.030217\n N 0.903964 -1.151693 -0.006263\n C 1.493708 -0.020390 0.022629\n N 0.820165 1.160308 0.030290\n H -0.450389 0.041346 -2.023691\n H -2.069251 -0.021515 -1.247225\n H -1.087555 2.033299 0.010622\n H -2.111985 -0.060971 1.164996\n H -0.521663 -0.024458 1.999923\n H -0.997207 -2.036094 -0.054388\n H 2.580896 0.037490 0.042637\n H 1.289347 2.045880 0.051653"
  },
  {
    "path": "test/qm7/1521.xyz",
    "content": "16\ncharge = 0\n C -1.607380 0.935973 0.350727\n C -1.227726 -0.426370 -0.159144\n C -0.200315 -1.324937 0.607449\n C 1.034186 -0.748811 -0.078923\n N 2.189250 0.094886 0.123607\n C 0.841529 0.717085 0.117425\n C -0.492318 0.846595 -0.642474\n H -1.363695 1.204523 1.373421\n H -2.557716 1.331840 0.009092\n H -1.946555 -0.924837 -0.800738\n H -0.380126 -2.384711 0.407612\n H -0.220893 -1.163851 1.686681\n H 0.928957 -0.992151 -1.138664\n H 2.706390 0.125350 -0.750102\n H 0.673935 0.991105 1.154953\n H -0.606023 1.246523 -1.642430"
  },
  {
    "path": "test/qm7/1522.xyz",
    "content": "16\ncharge = 0\n C -1.179417 0.898249 0.572906\n C -1.312613 -0.447666 -0.073552\n C -0.279926 -1.514667 0.250052\n C 1.028217 -1.000053 -0.328473\n C 1.654371 0.219110 0.219088\n N 0.815373 0.302656 -0.967724\n C -0.581233 0.657014 -0.780917\n H -0.548504 1.008591 1.445247\n H -2.065419 1.521945 0.598686\n H -2.296909 -0.768659 -0.393141\n H -0.553252 -2.448578 -0.246454\n H -0.210315 -1.729182 1.320650\n H 1.646347 -1.705609 -0.876438\n H 2.707252 0.410414 0.036848\n H 1.290697 0.613316 1.160984\n H -1.011278 1.171818 -1.630942"
  },
  {
    "path": "test/qm7/1523.xyz",
    "content": "16\ncharge = 0\n C 0.558413 1.211683 0.692549\n C -0.870066 0.777547 0.450522\n C -0.870182 0.016728 -0.860860\n C 0.553611 0.020601 -1.373044\n C 1.216682 -0.000762 0.006998\n N 0.555131 -1.169924 0.609268\n C -0.818555 -0.734855 0.434521\n H 0.811348 1.277028 1.755346\n H 0.813781 2.158636 0.209945\n H -1.731661 1.330160 0.798317\n H -1.736458 -0.015401 -1.506405\n H 0.806511 0.915893 -1.945303\n H 0.798855 -0.869841 -1.954774\n H 2.302835 -0.062071 0.034479\n H 0.780624 -1.221662 1.598866\n H -1.618970 -1.370669 0.785076"
  },
  {
    "path": "test/qm7/1524.xyz",
    "content": "16\ncharge = 0\n C 0.588126 1.207312 0.682168\n C -0.837038 0.768719 0.423845\n C -0.843317 0.033677 -0.863176\n C 0.578053 0.028031 -1.382664\n C 1.257259 0.014508 -0.009057\n C 0.494442 -1.133864 0.650511\n N -0.892607 -0.703839 0.411695\n H 0.829823 1.272689 1.746198\n H 0.823758 2.163093 0.206640\n H -1.699005 1.291771 0.816902\n H -1.710344 -0.035475 -1.507028\n H 0.813161 0.922238 -1.965999\n H 0.811639 -0.856204 -1.981345\n H 2.344340 -0.025014 0.008211\n H 0.678122 -1.221318 1.724073\n H 0.670578 -2.103715 0.179035"
  },
  {
    "path": "test/qm7/1525.xyz",
    "content": "13\ncharge = 0\n C -1.489596 0.682855 0.394380\n C -1.222040 -0.632268 -0.215864\n C -0.247194 -1.537958 0.371406\n C 0.995778 -1.110581 0.616575\n C 1.397055 0.186936 0.107924\n N 0.677619 0.965988 -0.605178\n N -0.676326 0.679358 -0.803085\n H -0.985764 0.899157 1.331757\n H -2.465702 1.137771 0.267117\n H -1.999392 -1.072615 -0.831196\n H -0.541498 -2.566124 0.554179\n H 1.749692 -1.758498 1.045828\n H 2.434177 0.495980 0.217845"
  },
  {
    "path": "test/qm7/1527.xyz",
    "content": "13\ncharge = 0\n C -1.442651 0.804295 0.591437\n C -1.161921 -0.385953 -0.267775\n C -0.196245 -1.369281 0.216624\n N 1.018477 -1.151493 0.546923\n N 1.602084 0.091104 0.267506\n C 0.914977 0.996755 -0.315399\n C -0.522663 0.975085 -0.573816\n H -1.012110 0.825675 1.584421\n H -2.426053 1.245012 0.496507\n H -1.966742 -0.748495 -0.896026\n H -0.526052 -2.402948 0.312939\n H 1.479456 1.867243 -0.647256\n H -0.884767 1.555612 -1.413895"
  },
  {
    "path": "test/qm7/1528.xyz",
    "content": "16\ncharge = 0\n C 1.747499 -0.000373 -0.520570\n C 0.807530 0.754737 0.367182\n C 0.807238 -0.755088 0.367210\n C -0.635659 -0.985666 -0.077288\n C -0.864245 0.000116 -1.233693\n C -0.635274 0.985863 -0.077332\n N -1.328656 0.000255 0.842083\n H 2.783339 -0.000563 -0.200648\n H 1.632386 -0.000370 -1.596817\n H 1.185763 1.321224 1.207645\n H 1.185253 -1.321691 1.207693\n H -1.004426 -2.010953 -0.093151\n H -1.910762 0.000313 -1.541256\n H -0.224147 -0.000030 -2.117898\n H -1.003640 2.011293 -0.093243\n H -2.319499 0.000443 0.593054"
  },
  {
    "path": "test/qm7/1529.xyz",
    "content": "15\ncharge = 0\n C -0.839029 0.000183 -1.260422\n C -0.601782 0.985068 -0.106301\n N -1.280671 -0.000467 0.821080\n C -0.601474 -0.985273 -0.106850\n C 0.851012 -0.739698 0.327010\n N 1.757936 0.000385 -0.528878\n C 0.850780 0.739704 0.327423\n H -0.212257 0.000531 -2.157415\n H -1.886728 0.000103 -1.561923\n H -0.965303 2.011851 -0.115967\n H -2.277920 -0.000559 0.599373\n H -0.964674 -2.012163 -0.117090\n H 1.288708 -1.349621 1.106713\n H 1.489425 0.000617 -1.505017\n H 1.288286 1.349329 1.107466"
  },
  {
    "path": "test/qm7/1530.xyz",
    "content": "15\ncharge = 0\n C -1.652965 0.669403 0.608741\n C -1.122782 -0.364499 -0.297586\n C -0.003602 -1.196544 0.228511\n N 1.196361 -1.256027 -0.598317\n C 1.125993 -0.278482 0.482047\n C 0.691350 1.121706 0.104519\n N -0.683598 1.034076 -0.416395\n H -1.315464 0.645999 1.642530\n H -2.651670 1.064371 0.458273\n H -1.733286 -0.748003 -1.110552\n H -0.209881 -2.074306 0.831982\n H 1.032155 -0.804030 -1.494451\n H 1.833079 -0.426318 1.290579\n H 1.334337 1.543216 -0.675615\n H 0.729975 1.800338 0.961745"
  },
  {
    "path": "test/qm7/1531.xyz",
    "content": "15\ncharge = 0\n C -1.330571 0.658246 0.004583\n C -1.061476 -0.829838 -0.140863\n N -0.225804 -1.412585 0.905745\n C 0.387853 -1.039128 -0.368162\n C 1.057634 0.310288 -0.380790\n N 0.994211 1.044625 0.882118\n C 0.016241 1.341511 -0.161282\n H -1.796490 0.898050 0.963594\n H -2.003265 0.985201 -0.793494\n H -1.809573 -1.455817 -0.616886\n H -0.364894 -2.417791 0.928897\n H 0.762947 -1.813230 -1.027616\n H 1.895257 0.470420 -1.049857\n H 1.710172 1.764093 0.888783\n H 0.058368 2.308265 -0.652860"
  },
  {
    "path": "test/qm7/1532.xyz",
    "content": "16\ncharge = 0\n C -1.346943 0.675145 0.820912\n C -1.274480 -0.426913 -0.184195\n N -0.247936 -1.436662 -0.040809\n C 1.037412 -0.837137 -0.327867\n C 1.603409 0.151666 0.637517\n C 0.852869 0.643423 -0.571456\n C -0.624156 0.905488 -0.479585\n H -0.784058 0.585255 1.740949\n H -2.306307 1.166148 0.935996\n H -2.190509 -0.755818 -0.661466\n H -0.421421 -2.184695 -0.696433\n H 1.720878 -1.449971 -0.904393\n H 2.679411 0.281288 0.626162\n H 1.158523 0.240793 1.620123\n H 1.400056 1.170534 -1.342744\n H -1.046128 1.604537 -1.190511"
  },
  {
    "path": "test/qm7/1533.xyz",
    "content": "15\ncharge = 0\n C -2.459782 0.419909 0.728433\n C -2.619724 0.331368 -0.769914\n C -1.278181 0.166849 -0.157269\n C -0.496620 -1.131191 -0.125961\n C 0.855454 -0.595044 0.244865\n N 0.947977 0.671331 0.139657\n N -0.243758 1.172043 -0.336282\n H -2.830468 -0.397506 1.336665\n H -2.552769 1.399154 1.185428\n H -2.811615 1.251327 -1.309730\n H -3.105996 -0.543169 -1.186107\n H -0.465749 -1.611686 -1.112910\n H -0.891367 -1.859422 0.585669\n H 1.717784 -1.182609 0.532830\n H -0.432876 2.078447 0.068817"
  },
  {
    "path": "test/qm7/1534.xyz",
    "content": "15\ncharge = 0\n C -2.650431 0.362127 0.660611\n C -2.463948 0.397320 -0.837588\n C -1.294440 0.207334 0.073053\n C -0.476814 -1.082329 0.138821\n N 0.912919 -0.680861 -0.070740\n C 0.919940 0.589078 -0.030502\n N -0.278215 1.227098 0.215431\n H -3.116987 -0.511683 1.101383\n H -2.882474 1.295750 1.159447\n H -2.580795 1.354486 -1.334516\n H -2.795987 -0.454141 -1.421035\n H -0.784932 -1.817032 -0.610115\n H -0.567847 -1.558292 1.122768\n H 1.823050 1.183258 -0.138257\n H -0.434440 2.128587 -0.208561"
  },
  {
    "path": "test/qm7/1535.xyz",
    "content": "18\ncharge = 0\n C -0.396519 -0.938973 -0.535158\n C 0.923048 -1.112137 -1.225961\n C 0.825693 -0.260834 0.003150\n C 1.478954 -0.677930 1.285609\n C 0.763960 -0.427658 2.627672\n N 1.287692 -1.716264 3.107516\n C 1.519201 -2.154675 1.721948\n H -0.797639 -1.788842 0.004141\n H -1.148582 -0.324232 -1.013911\n H 1.074466 -0.629845 -2.183541\n H 1.412597 -2.074312 -1.128387\n H 0.867432 0.810444 -0.173780\n H 2.490907 -0.265436 1.326645\n H -0.326260 -0.405789 2.494352\n H 1.069205 0.440992 3.217606\n H 0.639606 -2.280915 3.640885\n H 0.691944 -2.737559 1.294741\n H 2.451805 -2.703055 1.564083"
  },
  {
    "path": "test/qm7/1536.xyz",
    "content": "18\ncharge = 0\n C 1.251724 0.315530 0.177106\n C 0.941582 1.670233 0.756829\n C -0.427738 2.256822 0.613189\n C 0.055973 1.798973 1.957106\n C 2.415319 -0.363014 0.846878\n C 2.202465 -1.324635 1.943280\n N 2.663147 -1.784008 0.633036\n H 1.465265 0.419532 -0.894337\n H 0.365495 -0.326959 0.257713\n H 1.763440 2.378356 0.700680\n H -1.181375 1.656419 0.116441\n H -0.518640 3.321157 0.435456\n H -0.371972 0.890678 2.365052\n H 0.295275 2.549962 2.699565\n H 3.329940 0.226050 0.867905\n H 1.176858 -1.531623 2.235032\n H 2.928841 -1.417904 2.743331\n H 1.890390 -2.194259 0.117737"
  },
  {
    "path": "test/qm7/1537.xyz",
    "content": "18\ncharge = 0\n C 0.999465 0.292601 0.153489\n C 0.908576 1.641373 0.804710\n C 1.782518 2.770137 0.350737\n C 0.314244 2.789073 0.050441\n N 1.971166 -0.555926 0.813945\n C 2.466482 -1.673817 0.042564\n C 3.324817 -0.497339 0.306817\n H 1.230105 0.419848 -0.920514\n H 0.028891 -0.212402 0.214036\n H 0.695766 1.600598 1.867818\n H 2.459891 2.586221 -0.474954\n H 2.163983 3.457072 1.095693\n H 0.008250 2.614589 -0.974935\n H -0.313322 3.487791 0.589057\n H 2.093206 -1.793508 -0.972552\n H 2.615957 -2.599419 0.587952\n H 3.521968 0.166201 -0.531820\n H 4.114950 -0.546474 1.048029"
  },
  {
    "path": "test/qm7/1538.xyz",
    "content": "18\ncharge = 0\n C -0.114612 0.468667 -0.573169\n C -0.788720 -0.779011 -0.085123\n C 0.690377 -0.761310 -0.293833\n N 1.523728 -0.777531 0.868308\n C 2.868354 -0.347639 0.639282\n C 3.196302 1.097767 0.844498\n C 3.673355 0.069512 1.826540\n H -0.015623 1.283836 0.131289\n H -0.257854 0.765099 -1.604642\n H -1.398326 -1.345933 -0.777402\n H -1.133218 -0.784761 0.941504\n H 1.058584 -1.295474 -1.172791\n H 1.519509 -1.700033 1.287081\n H 3.416896 -0.848070 -0.162062\n H 2.383983 1.739975 1.157970\n H 3.920332 1.558569 0.184371\n H 3.174151 0.034980 2.786890\n H 4.726392 -0.181432 1.846900"
  },
  {
    "path": "test/qm7/1539.xyz",
    "content": "18\ncharge = 0\n C -1.254509 -0.784164 -0.519826\n C -1.256781 0.767810 -0.519453\n C 0.001129 1.093621 0.297270\n C -0.014415 -0.009255 1.351042\n C -0.006404 -1.129795 0.304906\n C 1.227254 -0.738687 -0.507114\n N 1.211705 0.739778 -0.450938\n H -1.208472 -1.208130 -1.525886\n H -2.154291 -1.179752 -0.042270\n H -2.157453 1.171055 -0.047002\n H -1.201364 1.194168 -1.524487\n H 0.051942 2.118575 0.668981\n H -0.915925 -0.000848 1.967069\n H 0.872181 0.004461 1.987383\n H 0.016241 -2.152325 0.683282\n H 1.173857 -1.119414 -1.532784\n H 2.148109 -1.128033 -0.057533\n H 1.199996 1.145357 -1.377129"
  },
  {
    "path": "test/qm7/1540.xyz",
    "content": "18\ncharge = 0\n C -1.711099 0.841991 0.529506\n C -1.135432 -0.259630 -0.305717\n C -0.280306 -1.337068 0.315151\n C 1.138483 -1.300430 -0.255647\n N 1.752457 0.030249 -0.181591\n C 0.886332 1.081602 0.337810\n C -0.487789 1.098669 -0.296221\n H -1.591948 0.778422 1.606468\n H -2.644394 1.288368 0.209191\n H -1.689654 -0.541866 -1.194783\n H -0.708689 -2.328106 0.146729\n H -0.238710 -1.205272 1.400481\n H 1.101385 -1.639137 -1.298158\n H 1.760337 -2.024705 0.284433\n H 2.087271 0.300634 -1.094381\n H 1.397731 2.035730 0.192247\n H 0.790830 0.955949 1.421388\n H -0.605295 1.720310 -1.177997"
  },
  {
    "path": "test/qm7/1541.xyz",
    "content": "18\ncharge = 0\n C 1.862387 0.086182 -0.731065\n C 1.830864 -0.092100 0.759082\n C 0.554135 0.019047 -0.010271\n C -0.351274 1.236514 0.143608\n C -1.724702 0.698341 -0.239411\n N -1.661040 -0.672142 0.243785\n C -0.370170 -1.177117 -0.200489\n H 2.152483 -0.765084 -1.337404\n H 2.181237 1.044696 -1.124565\n H 2.121675 0.749454 1.377980\n H 2.103930 -1.060755 1.161850\n H -0.041589 2.076945 -0.480994\n H -0.362949 1.570526 1.184420\n H -1.858896 0.761705 -1.333434\n H -2.545790 1.242373 0.233117\n H -2.429903 -1.237915 -0.090451\n H -0.373809 -1.473721 -1.263740\n H -0.065469 -2.045858 0.389872"
  },
  {
    "path": "test/qm7/1542.xyz",
    "content": "18\ncharge = 0\n C -1.236582 -0.775512 -0.520287\n C -1.239516 0.773796 -0.514113\n C 0.004081 1.086432 0.322051\n C 1.257610 0.777212 -0.518023\n C 1.260521 -0.770391 -0.523373\n C 0.007857 -1.090115 0.313962\n N -0.058407 -0.005620 1.304214\n H -1.174864 -1.200880 -1.523659\n H -2.131155 -1.172062 -0.038364\n H -2.135212 1.162941 -0.028235\n H -1.180258 1.207478 -1.514057\n H 0.000138 2.073907 0.784766\n H 2.153558 1.176942 -0.036230\n H 1.207286 1.208577 -1.520373\n H 2.157633 -1.169933 -0.043561\n H 1.212638 -1.195104 -1.528673\n H 0.007167 -2.081018 0.769307\n H 0.774505 -0.006361 1.886748"
  },
  {
    "path": "test/qm7/1543.xyz",
    "content": "18\ncharge = 0\n C -1.212287 -0.103573 0.875390\n C -0.592218 -1.026822 -0.182627\n C 0.880441 -1.271310 0.145362\n C 1.668696 0.045423 0.053879\n C 0.810283 1.282895 0.362573\n C -0.648366 1.017363 -0.008788\n N -0.781888 0.080598 -1.151279\n H -0.842622 -0.180473 1.899041\n H -2.301457 -0.131909 0.856809\n H -1.119758 -1.950889 -0.433186\n H 0.950853 -1.711191 1.146019\n H 1.311909 -2.003762 -0.544292\n H 2.052753 0.142665 -0.965557\n H 2.553594 0.015339 0.693447\n H 1.197991 2.143622 -0.191596\n H 0.861254 1.550798 1.423420\n H -1.226641 1.940313 -0.102274\n H -0.056537 0.160611 -1.857861"
  },
  {
    "path": "test/qm7/1544.xyz",
    "content": "18\ncharge = 0\n C -1.801789 0.692876 0.342655\n C -1.760473 -0.711275 -0.349885\n C -0.269619 -0.700137 0.036857\n N 0.993685 -1.118987 -0.538767\n C 1.896622 -0.074933 0.033944\n C 1.041930 1.156973 0.559342\n C -0.301732 0.798227 -0.031660\n H -1.966271 0.594287 1.417829\n H -2.483531 1.440650 -0.061911\n H -1.917171 -0.610614 -1.426847\n H -2.394554 -1.507674 0.040625\n H -0.238071 -0.981355 1.099558\n H 0.953184 -0.988617 -1.543876\n H 2.624969 0.231108 -0.719205\n H 2.455344 -0.510540 0.865100\n H 1.459019 2.109900 0.228065\n H 1.022427 1.157216 1.651771\n H -0.287469 1.056283 -1.099804"
  },
  {
    "path": "test/qm7/1545.xyz",
    "content": "18\ncharge = 0\n C -0.827234 0.026947 -1.204006\n C -0.635666 1.059930 -0.068804\n C -1.190505 -0.016771 0.884583\n C -0.591135 -1.037278 -0.098111\n N 0.817342 -1.226334 0.227033\n C 1.621400 -0.045178 -0.082539\n C 0.852494 1.240730 0.230510\n H -0.158173 0.052590 -2.067479\n H -1.861822 0.008069 -1.551805\n H -1.157864 2.016533 -0.136913\n H -2.282311 -0.042169 0.881348\n H -0.811639 -0.041984 1.908401\n H -1.070565 -2.012942 -0.193902\n H 1.184111 -2.024780 -0.273625\n H 1.904013 -0.019670 -1.145055\n H 2.554027 -0.084059 0.487139\n H 1.275381 2.054795 -0.365719\n H 0.970638 1.520183 1.282442"
  },
  {
    "path": "test/qm7/1546.xyz",
    "content": "18\ncharge = 0\n C -1.773224 0.795143 0.289264\n C -1.699725 -0.647620 -0.284627\n N -0.273771 -0.594676 0.031506\n C 0.957086 -1.047135 -0.546030\n C 1.924754 0.040449 0.023341\n C 1.034371 1.213405 0.555123\n C -0.278374 0.836338 -0.093069\n H -1.934105 0.787440 1.367592\n H -2.440203 1.504906 -0.198220\n H -1.919091 -0.658299 -1.365630\n H -2.263198 -1.440169 0.211928\n H 0.952042 -1.017065 -1.650058\n H 1.230948 -2.056929 -0.231555\n H 2.606775 0.387734 -0.754720\n H 2.535246 -0.371481 0.827567\n H 1.424361 2.189880 0.262548\n H 0.957622 1.175664 1.643273\n H -0.232734 1.137908 -1.164234"
  },
  {
    "path": "test/qm7/1547.xyz",
    "content": "17\ncharge = 0\n C 1.858341 0.078211 -0.763162\n N 1.778899 -0.185897 0.674791\n C 0.552221 0.000798 -0.087037\n C -0.332810 1.219661 0.135511\n C -1.721885 0.704942 -0.218435\n N -1.656672 -0.674004 0.238867\n C -0.384346 -1.186792 -0.249931\n H 2.211630 -0.757082 -1.360590\n H 2.201054 1.052735 -1.099041\n H 1.995337 0.656626 1.198101\n H -0.031423 2.083541 -0.459659\n H -0.308104 1.500442 1.192943\n H -1.885813 0.792531 -1.306804\n H -2.521880 1.249148 0.288418\n H -2.443329 -1.226367 -0.074589\n H -0.422770 -1.479203 -1.312947\n H -0.042439 -2.044390 0.332743"
  },
  {
    "path": "test/qm7/1548.xyz",
    "content": "15\ncharge = 0\n C 0.905305 -1.175173 0.826002\n C 1.193447 -0.331897 -0.345112\n C 0.980497 1.153905 -0.360474\n C -0.285003 1.553641 0.387274\n N -1.428159 0.697893 0.138801\n C -1.221969 -0.513629 -0.147931\n N 0.008843 -1.190976 -0.342980\n H 0.530069 -0.698236 1.725812\n H 1.458477 -2.093729 0.987606\n H 1.954003 -0.695896 -1.031136\n H 0.889668 1.466731 -1.405938\n H 1.851371 1.673808 0.049491\n H -0.565810 2.577579 0.128694\n H -0.106340 1.561383 1.468987\n H -2.084089 -1.163913 -0.296215"
  },
  {
    "path": "test/qm7/1549.xyz",
    "content": "15\ncharge = 0\n C 0.904577 -1.190244 0.805767\n C 1.222030 -0.307139 -0.333444\n C 1.053358 1.183676 -0.336346\n C -0.247371 1.613843 0.323089\n C -1.340608 0.612650 0.130169\n N -1.231962 -0.623074 -0.132535\n N 0.042635 -1.183931 -0.378390\n H 0.483151 -0.741588 1.700110\n H 1.470984 -2.100332 0.971552\n H 1.988413 -0.665787 -1.015486\n H 1.046230 1.509622 -1.381104\n H 1.912859 1.669826 0.133320\n H -0.573979 2.587682 -0.051154\n H -0.113113 1.746426 1.403613\n H -2.365213 0.954061 0.277430"
  },
  {
    "path": "test/qm7/1550.xyz",
    "content": "18\ncharge = 0\n C -0.818437 0.008087 -1.145536\n C -0.632876 1.094832 -0.072882\n C -1.146486 0.006927 0.875033\n N -0.665448 -1.032240 -0.081480\n C 0.760801 -1.251119 0.173914\n C 1.631633 0.004728 -0.032217\n C 0.852270 1.309203 0.203121\n H -0.109250 -0.051823 -1.974625\n H -1.835655 -0.026633 -1.542820\n H -1.185607 2.034008 -0.156894\n H -2.236830 -0.033036 0.948821\n H -0.711797 -0.049771 1.877789\n H 1.113119 -2.053360 -0.481918\n H 0.845083 -1.627058 1.197886\n H 2.000281 0.005008 -1.061172\n H 2.521601 -0.040923 0.600103\n H 1.255020 2.096239 -0.441779\n H 0.969877 1.660430 1.233956"
  },
  {
    "path": "test/qm7/1551.xyz",
    "content": "18\ncharge = 0\n C -1.795936 0.632861 0.270200\n N -1.756946 -0.765912 -0.290188\n C -0.291257 -0.726122 0.037059\n C 1.009657 -1.113524 -0.622873\n C 1.937117 -0.010895 0.010045\n C 1.032445 1.128413 0.617260\n C -0.286373 0.768665 -0.030547\n H -2.029044 0.582799 1.336948\n H -2.489626 1.315209 -0.223692\n H -1.865912 -0.691174 -1.299700\n H -0.236118 -1.032264 1.091744\n H 0.956465 -0.997174 -1.708950\n H 1.368483 -2.121279 -0.405933\n H 2.609640 0.396050 -0.746958\n H 2.568582 -0.446987 0.786085\n H 1.418787 2.120906 0.379055\n H 0.984655 1.039417 1.705576\n H -0.224618 1.033512 -1.095840"
  },
  {
    "path": "test/qm7/1552.xyz",
    "content": "18\ncharge = 0\n C -1.782209 0.697288 0.346355\n C -1.781977 -0.710474 -0.327949\n C -0.281824 -0.752012 0.031296\n C 1.050173 -1.094680 -0.587565\n N 1.894603 -0.024618 0.018403\n C 1.060150 1.095706 0.542840\n C -0.288185 0.755442 -0.044939\n H -1.928938 0.610967 1.425694\n H -2.449050 1.462791 -0.051967\n H -1.953135 -0.625776 -1.403909\n H -2.431591 -1.483129 0.084599\n H -0.230991 -1.018959 1.095557\n H 1.009860 -1.031156 -1.682847\n H 1.443252 -2.077705 -0.314016\n H 2.577701 0.313918 -0.641683\n H 1.474547 2.057430 0.229452\n H 1.046800 1.075455 1.638694\n H -0.263698 1.018903 -1.111617"
  },
  {
    "path": "test/qm7/1553.xyz",
    "content": "14\ncharge = 0\n C 1.454879 -0.774295 -0.617771\n C 2.357181 0.305133 0.093955\n C 3.057568 0.468670 -1.236911\n C 3.954221 0.963269 -2.144075\n N 3.682342 0.294857 -3.316820\n C 2.646463 -0.601269 -3.175631\n C 2.255990 -0.490301 -1.869194\n H 0.394334 -0.516010 -0.662136\n H 1.551752 -1.782574 -0.208601\n H 2.969316 -0.086804 0.909498\n H 1.811857 1.179748 0.456034\n H 4.742527 1.698236 -2.103484\n H 4.181229 0.443554 -4.174810\n H 2.321542 -1.198123 -4.013153"
  },
  {
    "path": "test/qm7/1554.xyz",
    "content": "15\ncharge = 0\n C 1.793110 -0.197240 0.245647\n C 0.856211 -1.385727 0.558211\n C -0.197561 -0.792399 -0.419539\n C -1.471715 -0.285205 0.170456\n N -1.414841 0.934523 0.537592\n N -0.142770 1.422925 0.333619\n C 0.644646 0.506779 -0.495869\n H 2.608243 -0.473792 -0.426456\n H 2.202153 0.348032 1.097042\n H 0.503571 -1.403681 1.590348\n H 1.235493 -2.375853 0.302927\n H -0.328901 -1.366985 -1.337470\n H -2.384859 -0.849854 0.312282\n H -0.177966 2.386929 0.039559\n H 0.876885 0.938029 -1.474540"
  },
  {
    "path": "test/qm7/1555.xyz",
    "content": "16\ncharge = 0\n C 0.321481 1.478004 0.454923\n C 1.283932 0.374657 -0.038406\n C 0.329900 -0.520959 -0.868981\n N -0.516168 0.523902 -1.464735\n C -1.019384 1.025869 -0.177369\n C -1.419964 -0.238789 0.562904\n C -0.590484 -1.189674 0.137779\n H 0.607623 2.454359 0.061789\n H 0.260385 1.546653 1.541561\n H 1.763559 -0.176668 0.771054\n H 2.060340 0.789015 -0.682763\n H 0.819524 -1.164059 -1.598948\n H -1.282014 0.079899 -1.965809\n H -1.772327 1.807265 -0.270431\n H -2.135872 -0.296175 1.373136\n H -0.479512 -2.194991 0.524195"
  },
  {
    "path": "test/qm7/1556.xyz",
    "content": "16\ncharge = 0\n C -0.320361 -0.914856 1.190963\n C 0.781116 -1.325720 0.188463\n C 0.875733 -0.062115 -0.704000\n N 0.678203 0.969426 0.325271\n C -0.668448 0.513907 0.701437\n C -1.367075 0.334116 -0.635519\n C -0.417792 -0.019928 -1.499500\n H 0.069165 -0.874792 2.208982\n H -1.187632 -1.575840 1.177880\n H 0.532797 -2.217624 -0.387790\n H 1.731735 -1.494785 0.695851\n H 1.805831 0.040602 -1.261251\n H 0.602812 1.876314 -0.129258\n H -1.160417 1.147101 1.438453\n H -2.437792 0.349831 -0.795558\n H -0.542194 -0.357147 -2.520824"
  },
  {
    "path": "test/qm7/1557.xyz",
    "content": "17\ncharge = 0\n C -1.518701 0.761913 0.120841\n C -1.382759 -0.743351 -0.100047\n C 0.007232 -1.256820 0.213205\n N 1.071404 -1.131682 -0.785550\n C 1.120789 -0.299185 0.407259\n C 0.839851 1.183121 0.319558\n N -0.392131 1.541847 -0.353267\n H -1.612337 0.961648 1.194745\n H -2.433052 1.136536 -0.347112\n H -1.634307 -0.995033 -1.137936\n H -2.112413 -1.270619 0.521952\n H 0.046214 -2.201867 0.747076\n H 0.727292 -0.587112 -1.572702\n H 1.923353 -0.564662 1.091452\n H 1.672401 1.692634 -0.176390\n H 0.796261 1.580211 1.341717\n H -0.299188 1.478511 -1.359301"
  },
  {
    "path": "test/qm7/1558.xyz",
    "content": "17\ncharge = 0\n C -1.721615 0.644619 0.354112\n N -1.740573 -0.737444 -0.254436\n C -0.260491 -0.730240 0.014583\n C 1.044268 -1.106325 -0.644712\n C 1.928622 -0.005230 0.044262\n N 1.025190 1.089145 0.547536\n C -0.234683 0.753021 -0.066513\n H -1.865320 0.562744 1.433499\n H -2.436704 1.351065 -0.069973\n H -1.894849 -0.626650 -1.254744\n H -0.181850 -1.011010 1.072516\n H 1.011106 -0.964573 -1.728063\n H 1.421909 -2.107908 -0.433779\n H 2.672552 0.381817 -0.657884\n H 2.470492 -0.436234 0.889967\n H 1.381417 1.992314 0.265894\n H -0.267070 1.031499 -1.135263"
  },
  {
    "path": "test/qm7/1559.xyz",
    "content": "15\ncharge = 0\n C 1.784515 -0.179788 0.249774\n C 0.824841 -1.331972 0.629700\n C -0.208372 -0.800932 -0.393106\n N -1.489780 -0.387723 0.156146\n C -1.370111 0.853019 0.412279\n N -0.152072 1.447850 0.161225\n C 0.662500 0.483701 -0.564687\n H 2.608037 -0.508790 -0.387652\n H 2.190412 0.415781 1.069063\n H 0.441778 -1.266604 1.648687\n H 1.195382 -2.343878 0.460928\n H -0.341421 -1.437330 -1.269365\n H -2.166487 1.449646 0.848908\n H -0.122432 2.422716 -0.087455\n H 0.918508 0.841283 -1.565915"
  },
  {
    "path": "test/qm7/1560.xyz",
    "content": "13\ncharge = 0\n C 1.761814 0.134979 -1.168838\n C 2.352710 -0.000306 0.288659\n C 2.894318 -1.352622 -0.150961\n C 2.380805 -1.221831 -1.398625\n N 2.697056 -2.320716 -2.102396\n N 3.410207 -3.173489 -1.340042\n C 3.541491 -2.601534 -0.145795\n H 2.178241 0.956461 -1.755791\n H 0.671592 0.177849 -1.217200\n H 1.594718 -0.021399 1.074298\n H 3.099978 0.756356 0.536207\n H 2.492950 -2.581350 -3.050337\n H 4.087821 -3.126798 0.623422"
  },
  {
    "path": "test/qm7/1561.xyz",
    "content": "18\ncharge = 0\n C -0.324920 -0.957953 -0.585710\n N 1.004291 -1.206507 -1.137774\n C 0.863525 -0.317247 0.010615\n C 1.481980 -0.752827 1.303427\n C 0.804067 -0.348839 2.630806\n C 1.231739 -1.711175 3.207174\n C 1.401977 -2.221335 1.762876\n H -0.785110 -1.815047 -0.106174\n H -1.014040 -0.328887 -1.140757\n H 1.142027 -0.680025 -1.992547\n H 0.955856 0.750691 -0.184736\n H 2.529716 -0.431742 1.316360\n H -0.280894 -0.291894 2.506647\n H 1.148548 0.557680 3.131655\n H 0.526917 -2.235053 3.854436\n H 2.191920 -1.642309 3.723404\n H 0.492393 -2.706116 1.402614\n H 2.249689 -2.867504 1.535664"
  },
  {
    "path": "test/qm7/1562.xyz",
    "content": "18\ncharge = 0\n C 0.343270 -1.758739 -1.094770\n C 0.663835 -0.318216 -1.002314\n N 0.151512 -1.036904 0.147503\n C 1.106088 -1.316157 1.188614\n C 1.198104 -0.310206 2.347473\n C 1.353212 -1.507034 3.306179\n C 0.733088 -2.399694 2.213396\n H 1.181657 -2.449268 -1.152911\n H -0.560515 -2.089619 -1.594465\n H -0.001680 0.421615 -1.433294\n H 1.716675 -0.045055 -0.998602\n H 2.111350 -1.513430 0.776432\n H 0.233128 0.183434 2.481096\n H 1.987371 0.442644 2.317556\n H 0.843523 -1.455351 4.268497\n H 2.402970 -1.751879 3.481063\n H -0.353321 -2.451698 2.312006\n H 1.130931 -3.405654 2.070620"
  },
  {
    "path": "test/qm7/1563.xyz",
    "content": "18\ncharge = 0\n C 1.868218 0.078882 -0.748077\n N 1.771605 -0.185621 0.688687\n C 0.550715 -0.012175 -0.093778\n C -0.334669 1.210892 0.129383\n C -1.748714 0.726638 -0.190618\n C -1.722651 -0.739305 0.235700\n C -0.361583 -1.219953 -0.262673\n H 2.236144 -0.753307 -1.341019\n H 2.210130 1.056357 -1.076217\n H 1.971933 0.663331 1.208408\n H -0.027215 2.072648 -0.467281\n H -0.280532 1.506037 1.184087\n H -1.932497 0.792257 -1.268274\n H -2.522727 1.312315 0.309605\n H -2.557614 -1.319797 -0.161846\n H -1.767336 -0.805450 1.328098\n H -0.429617 -1.486092 -1.322976\n H 0.029010 -2.085547 0.274192"
  },
  {
    "path": "test/qm7/1564.xyz",
    "content": "16\ncharge = 0\n C -1.024441 -0.043889 1.089634\n C -0.650888 1.004893 0.025734\n C 0.850540 1.267585 0.002783\n C 1.590400 -0.039435 0.012202\n C 0.890267 -1.167277 0.001225\n C -0.609642 -1.033411 -0.018298\n N -0.945600 0.005345 -1.053726\n H -2.102779 -0.056245 1.264636\n H -0.484413 -0.066563 2.039054\n H -1.226703 1.931620 -0.023069\n H 1.143300 1.882504 0.862775\n H 1.107631 1.841447 -0.894931\n H 2.675620 -0.034760 0.020920\n H 1.355916 -2.146397 0.012064\n H -1.130604 -1.986054 -0.117413\n H -1.956614 -0.010153 -1.171400"
  },
  {
    "path": "test/qm7/1565.xyz",
    "content": "16\ncharge = 0\n C -0.969248 -0.037546 1.048003\n C -0.602599 -1.110742 0.006464\n C -1.019964 -0.017797 -0.994666\n N -0.669414 1.016205 0.028687\n C 0.779365 1.235635 -0.005163\n C 1.570835 -0.045912 -0.037205\n C 0.901465 -1.194049 -0.031681\n H -0.373727 0.009090 1.962195\n H -2.034451 -0.009783 1.290426\n H -1.105165 -2.078856 0.009582\n H -2.095870 0.014141 -1.183354\n H -0.470518 0.046783 -1.936210\n H 1.056232 1.836629 0.869197\n H 1.012794 1.853553 -0.880400\n H 2.655314 -0.003947 -0.063733\n H 1.398460 -2.157985 -0.053342"
  },
  {
    "path": "test/qm7/1566.xyz",
    "content": "18\ncharge = 0\n C -1.497702 0.771119 -0.054600\n C -1.483278 -0.780765 0.055702\n C -0.183162 -1.438619 0.611883\n C 0.830454 -0.678577 -0.187136\n N 2.096790 0.012626 0.070185\n C 0.825592 0.735951 0.193340\n C -0.215625 1.450238 -0.624349\n H -1.659728 1.186252 0.946419\n H -2.372140 1.062586 -0.644162\n H -1.649645 -1.197018 -0.944574\n H -2.347000 -1.086977 0.653183\n H -0.211843 -2.519358 0.439834\n H -0.066546 -1.267345 1.684621\n H 0.645067 -0.818172 -1.253170\n H 2.565324 0.150889 -0.819846\n H 0.646660 0.902775 1.254298\n H -0.102574 1.264394 -1.696188\n H -0.269944 2.533091 -0.472538"
  },
  {
    "path": "test/qm7/1567.xyz",
    "content": "16\ncharge = 0\n C -0.081341 1.442381 0.573995\n C -1.405258 0.734106 0.277682\n C -1.528126 -0.493517 -0.253778\n C -0.368626 -1.442220 -0.566622\n C 0.733638 -0.811546 0.240678\n N 2.059412 -0.206140 0.089563\n C 0.863762 0.581526 -0.205510\n H 0.128885 1.450007 1.648519\n H -0.130060 2.485238 0.242228\n H -2.316539 1.290924 0.479964\n H -2.532050 -0.866741 -0.439648\n H -0.164417 -1.467293 -1.643116\n H -0.622854 -2.462975 -0.261760\n H 0.525838 -0.912181 1.303284\n H 2.520231 -0.423057 -0.788630\n H 0.676414 0.688968 -1.273548"
  },
  {
    "path": "test/qm7/1568.xyz",
    "content": "18\ncharge = 0\n C 0.874799 -1.097426 0.476394\n C -0.490221 -1.626857 0.047482\n C -1.517230 -0.593790 -0.289633\n C -1.427992 0.726034 -0.158053\n C -0.272694 1.488603 0.429214\n C 1.082110 1.264942 -0.237898\n N 1.385240 -0.137660 -0.481245\n H 1.567761 -1.942399 0.516506\n H 0.825069 -0.702444 1.502035\n H -0.887667 -2.297663 0.821733\n H -0.347137 -2.253028 -0.841995\n H -2.437799 -0.990088 -0.713316\n H -2.282393 1.317122 -0.476780\n H -0.193609 1.256866 1.496125\n H -0.482756 2.560039 0.383042\n H 1.838173 1.753354 0.398938\n H 1.097633 1.785069 -1.202365\n H 2.376914 -0.256265 -0.620794"
  },
  {
    "path": "test/qm7/1569.xyz",
    "content": "15\ncharge = 0\n C -1.375772 0.669579 0.164009\n C -1.492201 -0.808265 -0.166199\n C -0.277030 -1.588492 0.186404\n C 0.951663 -1.101952 0.401874\n C 1.472204 0.246982 0.245574\n N 0.945915 1.322612 -0.218404\n N -0.346965 1.367338 -0.582261\n H -1.195166 0.781291 1.242213\n H -2.319735 1.169151 -0.065538\n H -1.729579 -0.925171 -1.228846\n H -2.349991 -1.222790 0.378889\n H -0.419107 -2.656763 0.326511\n H 1.713553 -1.817169 0.700430\n H 2.526115 0.362862 0.484725\n H -0.592006 2.322729 -0.787060"
  },
  {
    "path": "test/qm7/1570.xyz",
    "content": "16\ncharge = 0\n C 2.013746 -0.241236 -0.058236\n C 0.685552 -0.866391 0.206874\n C -0.453419 -1.525270 -0.509981\n C -1.594836 -0.563637 -0.200880\n C -1.429960 0.678105 0.270213\n C -0.073559 1.338897 0.441912\n N 0.795875 0.473725 -0.297299\n H 2.591414 -0.436218 -0.956888\n H 2.611609 -0.052424 0.835630\n H 0.516518 -0.910351 1.290581\n H -0.694118 -2.524801 -0.132878\n H -0.283009 -1.602205 -1.587959\n H -2.607265 -0.936904 -0.327907\n H -2.305263 1.272444 0.514698\n H 0.180949 1.437677 1.513504\n H -0.089644 2.346878 0.013035"
  },
  {
    "path": "test/qm7/1571.xyz",
    "content": "20\ncharge = 0\n C -1.542574 0.758104 0.111110\n C -1.532315 -0.749028 -0.103120\n C -0.291367 -1.481421 0.398367\n C 0.965626 -1.193649 -0.411979\n N 1.698641 -0.015393 0.021467\n C 0.958503 1.186735 0.367429\n C -0.319449 1.502210 -0.412674\n H -1.628915 0.966959 1.185342\n H -2.446934 1.169544 -0.349663\n H -1.638789 -0.959897 -1.174933\n H -2.420064 -1.174324 0.377075\n H -0.486234 -2.556524 0.339548\n H -0.107015 -1.263453 1.456467\n H 0.668650 -1.145325 -1.474363\n H 1.650403 -2.043960 -0.325394\n H 2.409691 0.203120 -0.661031\n H 1.660941 2.018848 0.267315\n H 0.695794 1.153428 1.433797\n H -0.170471 1.303869 -1.481123\n H -0.510331 2.577370 -0.325628"
  },
  {
    "path": "test/qm7/1572.xyz",
    "content": "15\ncharge = 0\n C -1.470150 0.674137 0.211588\n C -1.422445 -0.786866 -0.236900\n C -0.269093 -1.535931 0.340879\n C 0.990738 -1.087717 0.427027\n N 1.560369 0.083899 -0.036581\n C 0.924916 1.139600 -0.378043\n N -0.389117 1.462492 -0.330218\n H -1.467299 0.708196 1.305603\n H -2.400553 1.139249 -0.125129\n H -1.406106 -0.808843 -1.332724\n H -2.357624 -1.266501 0.066154\n H -0.467399 -2.522603 0.747379\n H 1.724478 -1.750412 0.879882\n H 1.523732 1.958145 -0.783034\n H -0.617457 2.386587 -0.651584"
  },
  {
    "path": "test/qm7/1573.xyz",
    "content": "13\ncharge = 0\n C 0.950846 -1.348449 0.031741\n C -0.520278 -1.556289 0.022930\n C -1.468256 -0.624084 0.001150\n C -1.313388 0.826143 -0.019059\n N -0.311939 1.617640 -0.023253\n N 1.026955 1.232255 -0.008186\n C 1.496538 0.053325 0.013615\n H 1.399732 -1.880465 -0.819846\n H 1.385744 -1.852980 0.906990\n H -0.837330 -2.596619 0.036052\n H -2.502031 -0.957082 -0.002149\n H -2.261816 1.366342 -0.033845\n H 2.590913 0.053652 0.021069"
  },
  {
    "path": "test/qm7/1574.xyz",
    "content": "17\ncharge = 0\n C 1.746615 -0.147112 -0.013526\n C 0.865386 -1.269170 0.521445\n C -0.404960 -1.478328 -0.294247\n C -1.463661 -0.426647 -0.074371\n N -1.364502 0.788511 0.292374\n N -0.147805 1.381054 0.466628\n C 0.927438 1.054078 -0.458411\n H 2.335905 -0.500827 -0.866869\n H 2.459238 0.153762 0.759779\n H 0.579617 -1.042239 1.552375\n H 1.436513 -2.201389 0.555552\n H -0.859032 -2.435364 -0.018360\n H -0.170827 -1.570149 -1.363091\n H -2.494364 -0.761744 -0.176910\n H -0.306055 2.373617 0.532933\n H 1.569436 1.934622 -0.544122\n H 0.500249 0.872432 -1.455509"
  },
  {
    "path": "test/qm7/1575.xyz",
    "content": "18\ncharge = 0\n C -0.289713 -1.341058 -0.248612\n C 0.925357 -1.147460 -1.107384\n C 0.733822 -0.312789 0.119493\n C 1.639353 -0.458382 1.315994\n C 0.952845 -0.205726 2.676755\n C 1.012681 -1.727071 2.885975\n N 1.960329 -1.823862 1.765860\n H -0.344557 -2.247563 0.343174\n H -1.245661 -1.001703 -0.627394\n H 0.805970 -0.679790 -2.076603\n H 1.686174 -1.920185 -1.081598\n H 0.445446 0.719772 -0.059977\n H 2.540257 0.140593 1.136132\n H -0.038243 0.245238 2.633627\n H 1.576075 0.350826 3.376428\n H 0.045987 -2.216157 2.716131\n H 1.416237 -2.079807 3.839145\n H 1.800553 -2.569768 1.100466"
  },
  {
    "path": "test/qm7/1576.xyz",
    "content": "17\ncharge = 0\n C 0.286119 -1.268037 -1.043144\n N 0.824498 0.072936 -0.832575\n C 0.397851 -0.711200 0.320367\n C 1.481351 -1.158316 1.255926\n C 1.680539 -0.246377 2.483623\n C 0.876099 -1.293502 3.270476\n N 1.093701 -2.248252 2.171338\n H 1.012926 -2.000003 -1.380901\n H -0.703536 -1.372994 -1.476331\n H 0.132767 0.775581 -1.066474\n H -0.536331 -0.423729 0.802406\n H 2.378953 -1.371695 0.666066\n H 1.267720 0.759901 2.414968\n H 2.722000 -0.187662 2.797783\n H -0.170365 -0.998131 3.418563\n H 1.282498 -1.615725 4.232841\n H 0.288209 -2.790574 1.883447"
  },
  {
    "path": "test/qm7/1577.xyz",
    "content": "18\ncharge = 0\n C -1.708492 0.793228 0.495405\n C -1.128521 -0.317962 -0.287459\n C -0.325282 -1.412664 0.366908\n C 1.100721 -1.402944 -0.192681\n C 1.702918 0.018334 -0.205340\n C 0.760013 1.044403 0.408745\n N -0.513714 1.009811 -0.297457\n H -1.597021 0.747587 1.577283\n H -2.600833 1.305721 0.151032\n H -1.599348 -0.583226 -1.231681\n H -0.796204 -2.383793 0.196342\n H -0.301066 -1.269013 1.450474\n H 1.082687 -1.803506 -1.209960\n H 1.725982 -2.083373 0.391107\n H 1.913475 0.325956 -1.232926\n H 2.655837 0.043174 0.329159\n H 1.179640 2.049506 0.315580\n H 0.640419 0.848751 1.484788"
  },
  {
    "path": "test/qm7/1578.xyz",
    "content": "17\ncharge = 0\n C 1.736518 -0.130822 0.030005\n C 0.813997 -1.246159 0.521755\n C -0.454227 -1.436543 -0.305595\n N -1.534088 -0.505194 -0.025607\n C -1.330684 0.711614 0.258685\n N -0.161751 1.437101 0.294418\n C 0.972672 1.056942 -0.531202\n H 2.398807 -0.506457 -0.757233\n H 2.380305 0.197678 0.851518\n H 0.508137 -1.042810 1.552538\n H 1.370660 -2.187974 0.549977\n H -0.853911 -2.433886 -0.100135\n H -0.222717 -1.435007 -1.379119\n H -2.200296 1.307819 0.547391\n H -0.304101 2.427126 0.400727\n H 1.632914 1.923301 -0.609990\n H 0.627964 0.832571 -1.548221"
  },
  {
    "path": "test/qm7/1579.xyz",
    "content": "15\ncharge = 0\n C -1.588915 0.670695 -0.011870\n C -1.301383 -0.818667 -0.266511\n C -0.137673 -1.284986 0.550476\n N 1.067049 -0.920162 0.357424\n N 1.335949 -0.135891 -0.732604\n C 0.755886 0.994832 -0.814476\n C -0.288735 1.478026 0.141633\n H -2.187947 0.800844 0.894246\n H -2.188552 1.055715 -0.842054\n H -1.050168 -0.951428 -1.324370\n H -2.187059 -1.422351 -0.061284\n H -0.296286 -1.951714 1.395952\n H 1.040791 1.607815 -1.667536\n H -0.479105 2.543623 0.003194\n H 0.091339 1.340850 1.159770"
  },
  {
    "path": "test/qm7/1580.xyz",
    "content": "17\ncharge = 0\n C 0.314173 -1.761733 -1.104485\n C 0.623272 -0.318719 -1.020624\n N 0.158725 -1.044072 0.146392\n C 1.153512 -1.315278 1.147701\n C 1.241305 -0.331059 2.323809\n N 1.379241 -1.484609 3.229510\n C 0.803984 -2.373258 2.205119\n H 1.156175 -2.444060 -1.194112\n H -0.604251 -2.100000 -1.571073\n H -0.065647 0.414475 -1.424908\n H 1.672351 -0.034318 -1.054070\n H 2.146543 -1.502515 0.710436\n H 0.296947 0.218051 2.425523\n H 2.077604 0.372683 2.345659\n H 0.857128 -1.423016 4.093454\n H -0.284380 -2.496631 2.267747\n H 1.279407 -3.354740 2.129022"
  },
  {
    "path": "test/qm7/1581.xyz",
    "content": "17\ncharge = 0\n C 0.990818 -0.022051 0.088869\n C 0.338451 0.980957 1.007425\n C 0.728767 1.082191 2.422664\n N 1.057986 2.155404 1.481519\n N 2.414651 -0.140318 0.329129\n C 3.153023 -0.899619 -0.655425\n C 3.285177 0.570340 -0.591907\n H 0.782168 0.250251 -0.960256\n H 0.533093 -1.002697 0.260461\n H -0.698535 1.184689 0.751229\n H 1.536869 0.440324 2.756898\n H -0.011709 1.338787 3.172549\n H 2.037217 2.066617 1.229348\n H 2.596828 -1.310501 -1.494706\n H 3.939684 -1.538767 -0.269630\n H 2.814597 1.148041 -1.383840\n H 4.171413 1.020644 -0.157535"
  },
  {
    "path": "test/qm7/1582.xyz",
    "content": "16\ncharge = 0\n C 0.768859 -1.245004 0.742243\n C -0.269442 -1.260218 -0.328956\n C -1.516209 -0.496660 -0.134668\n C -1.511310 0.797430 0.177136\n C -0.226323 1.537018 0.358727\n C 0.884671 0.921803 -0.497945\n N 0.980748 -0.527646 -0.489076\n H 1.403373 -2.113094 0.892574\n H 0.521771 -0.693232 1.645432\n H -0.348852 -2.149596 -0.948128\n H -2.451683 -1.027666 -0.278767\n H -2.447079 1.332196 0.302715\n H 0.066099 1.535996 1.415801\n H -0.343373 2.591422 0.089816\n H 1.857876 1.321435 -0.201320\n H 0.724174 1.210725 -1.540784"
  },
  {
    "path": "test/qm7/1583.xyz",
    "content": "17\ncharge = 0\n C -1.717589 0.799089 0.449481\n C -1.110406 -0.335848 -0.276194\n C -0.280629 -1.371970 0.445441\n N 1.110688 -1.361765 0.009492\n C 1.690354 -0.019742 -0.109293\n C 0.748281 1.055684 0.409449\n N -0.507647 0.997856 -0.324838\n H -1.631009 0.798892 1.534562\n H -2.605607 1.287814 0.063180\n H -1.553654 -0.650195 -1.218719\n H -0.683885 -2.373110 0.280985\n H -0.318643 -1.202797 1.525734\n H 1.188438 -1.846049 -0.872525\n H 1.922943 0.209527 -1.155601\n H 2.631527 0.035742 0.449965\n H 1.201031 2.038891 0.259234\n H 0.603819 0.932191 1.492257"
  },
  {
    "path": "test/qm7/1584.xyz",
    "content": "18\ncharge = 0\n C -1.227505 -0.799999 -0.524037\n C -1.181834 0.755813 -0.488378\n N 0.004445 1.109103 0.310549\n C 1.192816 0.759661 -0.487065\n C 1.244026 -0.795975 -0.521966\n C 0.008155 -1.148765 0.309980\n C 0.005552 0.023589 1.300507\n H -1.169801 -1.205696 -1.536489\n H -2.142606 -1.181924 -0.064579\n H -2.067572 1.164449 0.003265\n H -1.112626 1.211266 -1.477394\n H 2.076651 1.171811 0.005042\n H 1.122754 1.214313 -1.476399\n H 2.159548 -1.174362 -0.060385\n H 1.189886 -1.202379 -1.534321\n H 0.009457 -2.155126 0.729239\n H 0.896136 0.072064 1.931950\n H -0.886000 0.069236 1.930792"
  },
  {
    "path": "test/qm7/1585.xyz",
    "content": "17\ncharge = 0\n C -0.821129 -0.023471 -1.161721\n C -0.591526 1.077458 -0.102192\n C -1.150206 0.029112 0.859711\n N -0.664768 -1.037406 -0.069853\n C 0.767416 -1.210193 0.196585\n C 1.599470 0.057358 -0.069874\n N 0.818987 1.264369 0.210862\n H -0.128289 -0.115504 -2.001245\n H -1.846575 -0.046782 -1.536945\n H -1.083477 2.048077 -0.198446\n H -2.241905 0.010933 0.906482\n H -0.725825 0.001580 1.865583\n H 1.151275 -2.023830 -0.425981\n H 0.863590 -1.531286 1.237191\n H 1.936171 0.034104 -1.115674\n H 2.502126 0.050208 0.547774\n H 1.193756 2.039671 -0.319267"
  },
  {
    "path": "test/qm7/1586.xyz",
    "content": "14\ncharge = 0\n C 1.809342 -0.220301 -0.989412\n C 2.346057 0.042186 0.456333\n C 2.816039 1.366786 -0.100058\n C 3.402937 2.608434 -0.108288\n C 3.242757 3.074636 -1.446364\n C 2.576748 2.121674 -2.196232\n N 2.336969 1.098648 -1.334275\n H 0.723930 -0.299889 -1.079710\n H 2.288263 -1.042292 -1.525671\n H 3.127857 -0.646990 0.780641\n H 1.571926 0.091373 1.224220\n H 3.882846 3.132708 0.702467\n H 3.585567 4.025331 -1.826506\n H 2.278870 2.115997 -3.231756"
  },
  {
    "path": "test/qm7/1587.xyz",
    "content": "16\ncharge = 0\n C 0.831627 -1.626714 0.409186\n C 1.516649 -0.255060 0.497325\n N 0.648505 0.265213 -0.579285\n C -0.108558 1.466874 -0.243063\n C -1.367687 0.949458 0.399059\n C -1.440514 -0.372921 0.299058\n C -0.246593 -0.912231 -0.426428\n H 0.506485 -2.076746 1.346767\n H 1.397028 -2.358112 -0.168326\n H 2.584131 -0.216074 0.266476\n H 1.345048 0.241209 1.460909\n H -0.334510 2.065554 -1.135624\n H 0.479875 2.109169 0.423101\n H -2.118536 1.589739 0.847296\n H -2.259632 -0.990443 0.648513\n H -0.529126 -1.408704 -1.362974"
  },
  {
    "path": "test/qm7/1588.xyz",
    "content": "13\ncharge = 0\n C 1.633335 -0.569807 0.815516\n C 2.489878 0.139520 -0.289328\n C 3.044155 0.940373 0.864313\n N 3.826744 1.862728 1.354007\n C 3.539955 1.804083 2.701480\n C 2.591034 0.849940 3.005413\n N 2.297526 0.313757 1.781892\n H 1.850549 -1.628037 0.968766\n H 0.556001 -0.411487 0.746203\n H 1.911202 0.700044 -1.024732\n H 3.199276 -0.510443 -0.803306\n H 4.036887 2.460644 3.399866\n H 2.145049 0.545774 3.936811"
  },
  {
    "path": "test/qm7/1589.xyz",
    "content": "13\ncharge = 0\n C 1.591233 -0.663877 0.730126\n C 2.269890 0.344808 -0.249883\n C 2.895748 0.938924 0.994790\n C 3.643625 1.755527 1.800243\n N 3.474635 1.339573 3.097303\n C 2.656501 0.309462 3.090547\n N 2.289324 0.046294 1.814659\n H 1.899972 -1.704509 0.624170\n H 0.504711 -0.597464 0.797371\n H 1.575345 0.991555 -0.787348\n H 2.962645 -0.109130 -0.959513\n H 4.277791 2.592845 1.557386\n H 2.325081 -0.243598 3.955459"
  },
  {
    "path": "test/qm7/1590.xyz",
    "content": "15\ncharge = 0\n C 1.683454 -0.190482 0.368964\n C 0.812777 -1.426460 0.068894\n N -0.248136 -0.546326 -0.493611\n C -1.273076 -0.182545 0.378941\n N -1.331233 1.018521 0.785125\n C -0.170517 1.717275 0.231061\n C 0.667401 0.629544 -0.448322\n H 2.708324 -0.213967 -0.001582\n H 1.690279 0.082356 1.425997\n H 0.492659 -2.028274 0.922393\n H 1.223475 -2.085558 -0.698003\n H -2.003392 -0.935059 0.666459\n H 0.365944 2.242852 1.027942\n H -0.507578 2.473971 -0.484321\n H 1.027627 0.913573 -1.438527"
  },
  {
    "path": "test/qm7/1591.xyz",
    "content": "13\ncharge = 0\n C 1.385604 -0.705915 -0.371287\n C 2.535570 0.256598 0.093275\n C 3.162557 -0.040421 -1.254241\n C 4.043423 -0.030790 -2.315878\n C 3.409216 -0.902430 -3.235584\n N 2.250244 -1.406536 -2.796131\n N 2.161609 -0.847777 -1.599031\n H 0.409082 -0.240732 -0.516256\n H 1.284599 -1.631568 0.197891\n H 3.093753 -0.093239 0.962358\n H 2.223374 1.289243 0.252747\n H 4.976506 0.491581 -2.442969\n H 3.761971 -1.184232 -4.216994"
  },
  {
    "path": "test/qm7/1592.xyz",
    "content": "15\ncharge = 0\n C 1.698880 -0.141928 0.395300\n C 0.835723 -1.402246 0.188357\n N -0.212833 -0.593706 -0.488979\n N -1.273149 -0.310186 0.366552\n C -1.291638 0.931473 0.644589\n C -0.150100 1.731583 0.080496\n C 0.693122 0.604936 -0.497985\n H 2.724813 -0.189792 0.029650\n H 1.707400 0.216018 1.426515\n H 0.473340 -1.904225 1.085580\n H 1.266341 -2.138056 -0.493352\n H -2.093310 1.335963 1.252333\n H 0.360560 2.318526 0.850905\n H -0.487439 2.433118 -0.689676\n H 1.066280 0.817409 -1.500205"
  },
  {
    "path": "test/qm7/1593.xyz",
    "content": "18\ncharge = 0\n C 0.253006 -1.611699 -1.105855\n C 0.882465 -0.253140 -1.025432\n C 0.232653 -0.851072 0.182457\n N 1.068056 -1.300315 1.234609\n C 1.411118 -0.371698 2.319163\n C 1.347137 -1.551337 3.300586\n C 0.534978 -2.262076 2.207837\n H 0.918180 -2.464330 -1.153293\n H -0.675959 -1.719528 -1.651395\n H 0.387489 0.575764 -1.515460\n H 1.963925 -0.207329 -1.019655\n H -0.730600 -0.422465 0.479971\n H 0.615308 0.364405 2.512765\n H 2.359766 0.157070 2.196159\n H 0.860336 -1.382185 4.259288\n H 2.321860 -2.012399 3.458533\n H -0.548944 -2.147597 2.364812\n H 0.752305 -3.311259 1.991889"
  },
  {
    "path": "test/qm7/1594.xyz",
    "content": "18\ncharge = 0\n C 1.955951 0.039743 -0.575605\n C 1.620639 -0.129066 0.882008\n C 0.535235 0.043495 -0.137003\n C -0.350015 1.287734 -0.136431\n C -1.777325 0.721812 0.004427\n C -1.560032 -0.786554 0.211648\n N -0.285824 -1.109813 -0.422251\n H 2.312296 -0.833365 -1.108845\n H 2.389801 0.979548 -0.896388\n H 1.831547 0.697064 1.550937\n H 1.740668 -1.117549 1.306997\n H -0.240174 1.845606 -1.070480\n H -0.090017 1.967039 0.678121\n H -2.350062 0.897890 -0.909706\n H -2.334169 1.177838 0.825537\n H -2.363679 -1.403323 -0.194354\n H -1.476777 -1.012340 1.279663\n H -0.423461 -1.171748 -1.426856"
  },
  {
    "path": "test/qm7/1595.xyz",
    "content": "18\ncharge = 0\n C -1.671250 0.875239 0.506850\n C -1.115064 -0.260637 -0.297765\n C -0.311820 -1.369230 0.340327\n C 1.103326 -1.370456 -0.241192\n C 1.751101 0.030255 -0.175726\n N 0.827940 0.987586 0.416674\n C -0.412109 1.064692 -0.285701\n H -1.561882 0.831655 1.583822\n H -2.574230 1.355765 0.150062\n H -1.648316 -0.520496 -1.205943\n H -0.785950 -2.339573 0.170677\n H -0.266476 -1.221624 1.421125\n H 1.053870 -1.701353 -1.282470\n H 1.723787 -2.101170 0.284218\n H 2.076726 0.330745 -1.184892\n H 2.647747 0.005238 0.449168\n H 1.255995 1.892018 0.549322\n H -0.463495 1.678245 -1.187067"
  },
  {
    "path": "test/qm7/1596.xyz",
    "content": "17\ncharge = 0\n C -1.411299 0.753437 0.744792\n C -1.150216 -0.276909 -0.331525\n N -0.312900 -1.393641 0.016779\n C 1.076691 -1.240929 -0.366188\n C 1.608119 0.034496 0.266039\n N 0.931076 1.229827 -0.222261\n C -0.491214 1.074172 -0.388391\n H -0.974712 0.521329 1.708403\n H -2.366906 1.263230 0.782041\n H -1.946069 -0.483371 -1.042489\n H -0.706920 -2.262082 -0.308538\n H 1.231714 -1.186136 -1.459487\n H 1.635682 -2.104773 0.004720\n H 2.676756 0.148259 0.070078\n H 1.481593 -0.035230 1.351355\n H 1.317990 1.463809 -1.128223\n H -0.884876 1.771502 -1.119104"
  },
  {
    "path": "test/qm7/1597.xyz",
    "content": "18\ncharge = 0\n C 0.803979 -1.250784 0.518484\n C 1.679917 -0.110543 -0.005069\n N 0.989332 1.061190 -0.505881\n C -0.118783 1.536093 0.296816\n C -1.404371 0.758278 0.183652\n C -1.534522 -0.525915 -0.139960\n C -0.427846 -1.523564 -0.337885\n H 0.468451 -1.025482 1.536133\n H 1.419589 -2.153970 0.592234\n H 2.307765 -0.479705 -0.822159\n H 2.367788 0.199056 0.791267\n H 0.665545 0.897590 -1.449996\n H -0.329239 2.573202 0.011354\n H 0.209136 1.589628 1.343218\n H -2.313214 1.334830 0.344817\n H -2.544411 -0.915429 -0.243370\n H -0.147916 -1.581582 -1.399435\n H -0.822889 -2.514491 -0.093910"
  },
  {
    "path": "test/qm7/1598.xyz",
    "content": "19\ncharge = 0\n C -1.474667 0.723097 0.120773\n C -1.480765 -0.777596 -0.112633\n N -0.289318 -1.441403 0.385984\n C 0.884541 -1.182227 -0.425754\n C 1.712604 0.010755 0.031204\n N 0.932046 1.194414 0.343315\n C -0.260649 1.460239 -0.435363\n H -1.517754 0.924249 1.194859\n H -2.381631 1.136802 -0.335219\n H -1.616051 -0.962976 -1.195567\n H -2.348388 -1.209821 0.394433\n H -0.458799 -2.436172 0.426688\n H 0.604739 -1.047922 -1.484814\n H 1.542690 -2.055106 -0.392886\n H 2.458332 0.190025 -0.762776\n H 2.266761 -0.269936 0.933816\n H 1.532579 2.004302 0.367000\n H -0.145253 1.242155 -1.511759\n H -0.457717 2.533620 -0.364682"
  },
  {
    "path": "test/qm7/1599.xyz",
    "content": "15\ncharge = 0\n C 2.108168 -0.178707 -0.039025\n C 0.787518 -0.857958 0.164844\n C -0.407919 -1.409604 -0.548432\n C -1.493693 -0.431328 -0.068487\n N -1.347476 0.702745 0.511481\n N -0.082256 1.231784 0.736269\n C 0.833501 0.607984 -0.147371\n H 2.659149 -0.244321 -0.970718\n H 2.730633 -0.138501 0.846865\n H 0.640810 -0.975202 1.236262\n H -0.680335 -2.426384 -0.244954\n H -0.330990 -1.408700 -1.640214\n H -2.532002 -0.745060 -0.155416\n H -0.158872 2.238887 0.719805\n H 0.596867 0.797964 -1.197300"
  },
  {
    "path": "test/qm7/1600.xyz",
    "content": "16\ncharge = 0\n C -2.649909 0.285376 0.594865\n N -2.372301 0.176615 -0.837743\n C -1.264534 0.166553 0.113599\n C -0.453951 -1.121460 0.188093\n C 0.943119 -0.654327 -0.084361\n C 1.037165 0.671041 -0.099642\n C -0.282102 1.333068 0.161810\n H -3.149639 -0.574664 1.030168\n H -2.969794 1.244280 0.993262\n H -2.449928 1.088407 -1.276964\n H -0.820619 -1.848288 -0.542294\n H -0.525732 -1.592686 1.176548\n H 1.774337 -1.334440 -0.229980\n H 1.953353 1.228083 -0.256659\n H -0.526958 2.102138 -0.580412\n H -0.286006 1.831634 1.139509"
  },
  {
    "path": "test/qm7/1601.xyz",
    "content": "17\ncharge = 0\n C 1.250994 0.040433 0.226081\n C 0.817008 1.145269 1.149408\n C 0.907159 2.553619 0.720197\n N -0.394644 1.906188 0.870278\n C 2.699771 -0.325118 0.396255\n C 3.095265 -1.379671 1.348779\n N 3.199580 -1.604622 -0.091671\n H 1.069547 0.350811 -0.811421\n H 0.634997 -0.850892 0.404287\n H 0.951322 0.930922 2.206887\n H 1.278082 2.747866 -0.282315\n H 1.116925 3.335193 1.442138\n H -0.761815 1.649844 -0.040881\n H 3.395854 0.494182 0.233582\n H 2.302453 -1.881269 1.896678\n H 4.042380 -1.318445 1.873451\n H 2.425722 -2.179529 -0.410044"
  },
  {
    "path": "test/qm7/1602.xyz",
    "content": "16\ncharge = 0\n C 0.273242 1.503199 0.529211\n N 1.157994 0.537286 -0.142764\n C 0.241425 -0.339293 -0.924336\n C -0.758029 0.700998 -1.421530\n C -1.139651 1.120573 0.007760\n C -1.442660 -0.221993 0.620756\n C -0.617252 -1.108682 0.058163\n H 0.526538 2.524466 0.227567\n H 0.335408 1.444138 1.619404\n H 1.666743 -0.014466 0.535288\n H 0.785263 -0.914510 -1.672126\n H -1.592283 0.262975 -1.968625\n H -0.285300 1.494238 -2.004485\n H -1.890472 1.900173 0.125690\n H -2.108954 -0.384397 1.458944\n H -0.474802 -2.145114 0.339803"
  },
  {
    "path": "test/qm7/1603.xyz",
    "content": "16\ncharge = 0\n C 0.802367 -1.205239 0.895788\n C 1.111060 -0.390052 -0.302039\n N 0.981026 1.036285 -0.302033\n C -0.179217 1.534560 0.434493\n C -1.440249 0.779110 0.129424\n C -1.402571 -0.506204 -0.224431\n C -0.139605 -1.257416 -0.293166\n H 0.428401 -0.719068 1.787918\n H 1.420890 -2.073860 1.084606\n H 1.933985 -0.728802 -0.921538\n H 0.887769 1.333164 -1.267302\n H -0.298456 2.592017 0.184781\n H 0.047947 1.511476 1.506983\n H -2.386992 1.308362 0.171718\n H -2.318339 -1.024932 -0.491179\n H -0.143615 -2.171711 -0.875023"
  },
  {
    "path": "test/qm7/1604.xyz",
    "content": "16\ncharge = 0\n C 1.549975 -0.294926 0.390154\n N 0.856353 -1.527259 -0.026715\n C -0.207128 -0.732833 -0.677794\n C -1.390767 -0.359517 0.164942\n C -1.353726 0.911973 0.554142\n C -0.154010 1.647772 0.026822\n C 0.686185 0.529816 -0.584272\n H 2.626952 -0.313781 0.202171\n H 1.379752 -0.002808 1.433739\n H 0.541823 -2.120915 0.731668\n H -0.491316 -1.123130 -1.661009\n H -2.179375 -1.061451 0.415463\n H -2.105683 1.388918 1.174039\n H 0.384324 2.185801 0.815610\n H -0.448917 2.401276 -0.713456\n H 1.206768 0.809375 -1.498904"
  },
  {
    "path": "test/qm7/1605.xyz",
    "content": "16\ncharge = 0\n C 0.779947 -1.503739 0.410342\n N 1.367944 -0.194060 0.734557\n C 0.666312 0.455656 -0.388065\n C -0.217039 1.629926 0.031548\n C -1.499187 0.954573 0.426812\n C -1.512271 -0.342670 0.134512\n C -0.240104 -0.796367 -0.505647\n H 0.383547 -2.046104 1.274177\n H 1.441526 -2.172126 -0.154647\n H 2.377358 -0.150785 0.701037\n H 1.297810 0.669280 -1.256369\n H -0.376845 2.349328 -0.780909\n H 0.240926 2.175505 0.863078\n H -2.319087 1.484521 0.899025\n H -2.343315 -1.011484 0.330386\n H -0.387912 -1.252834 -1.486716"
  },
  {
    "path": "test/qm7/1606.xyz",
    "content": "17\ncharge = 0\n C -1.197881 -0.723648 -0.517159\n N -1.190844 0.759998 -0.496214\n C -0.018870 1.094133 0.326043\n C 1.213491 0.728386 -0.509379\n N 1.206425 -0.755374 -0.499554\n C 0.032856 -1.095646 0.317897\n C 0.005953 -0.004761 1.391628\n H -1.095196 -1.103293 -1.535937\n H -2.116079 -1.130617 -0.082797\n H -2.026769 1.099513 -0.037964\n H -0.043533 2.131007 0.660239\n H 2.130841 1.132086 -0.070197\n H 1.112786 1.115648 -1.525484\n H 2.041459 -1.098317 -0.042234\n H 0.056876 -2.134994 0.644369\n H 0.899937 -0.009171 2.020489\n H -0.889253 -0.005051 2.018764"
  },
  {
    "path": "test/qm7/1607.xyz",
    "content": "13\ncharge = 0\n C 1.644857 -0.708815 0.531776\n N 2.119602 0.622067 -0.005605\n C 3.072645 0.640179 1.062880\n C 4.023818 1.237983 1.841267\n N 4.131354 0.399833 2.940036\n C 3.279538 -0.677242 2.862573\n C 2.622805 -0.531597 1.673389\n H 1.849739 -1.550463 -0.135195\n H 0.582941 -0.689700 0.784111\n H 2.510736 0.576345 -0.939690\n H 4.628771 2.125377 1.757432\n H 4.809620 0.523164 3.668728\n H 3.252775 -1.412723 3.650688"
  },
  {
    "path": "test/qm7/1608.xyz",
    "content": "17\ncharge = 0\n C -0.352195 -0.964072 -0.562994\n N 0.968036 -1.226459 -1.128605\n C 0.845891 -0.313320 0.003193\n C 1.493461 -0.724236 1.287790\n C 0.804313 -0.381155 2.622276\n N 1.226908 -1.692392 3.137067\n C 1.432167 -2.184779 1.763095\n H -0.807825 -1.809706 -0.059466\n H -1.047303 -0.343453 -1.119955\n H 1.095121 -0.718948 -1.996330\n H 0.937153 0.749745 -0.215531\n H 2.529588 -0.375379 1.296906\n H -0.281721 -0.274873 2.491287\n H 1.178908 0.476739 3.187452\n H 0.535812 -2.191348 3.681659\n H 0.573013 -2.721167 1.342366\n H 2.326583 -2.794996 1.622171"
  },
  {
    "path": "test/qm7/1609.xyz",
    "content": "18\ncharge = 0\n C -0.819163 0.000968 -1.186983\n C -0.641908 1.049646 -0.068020\n C -1.226356 0.000551 0.896527\n C -0.643419 -1.048727 -0.068735\n C 0.845597 -1.224299 0.239315\n N 1.613553 -0.001200 0.032473\n C 0.847360 1.222863 0.240149\n H -0.110717 0.000741 -2.020439\n H -1.837133 0.001835 -1.580185\n H -1.147054 2.014155 -0.155864\n H -2.318485 0.001337 0.894901\n H -0.862586 -0.000063 1.928898\n H -1.149954 -2.012447 -0.157236\n H 1.280374 -2.005767 -0.390564\n H 0.951995 -1.561964 1.278849\n H 1.981980 -0.001145 -0.906300\n H 1.283262 2.004133 -0.389198\n H 0.954244 1.559665 1.279913"
  },
  {
    "path": "test/qm7/1610.xyz",
    "content": "17\ncharge = 0\n C -1.182680 0.000079 0.990410\n C -0.649489 -1.017709 -0.026095\n C 0.847712 -1.232180 0.212496\n N 1.610340 -0.001687 0.025949\n C 0.850617 1.230004 0.216404\n C -0.647084 1.019826 -0.022862\n N -0.884878 0.003003 -1.073837\n H -0.746943 -0.002024 1.991049\n H -2.270780 0.001278 1.044299\n H -1.185027 -1.962327 -0.153430\n H 1.241257 -1.986686 -0.475208\n H 0.991431 -1.626798 1.227665\n H 2.040479 -0.000750 -0.884314\n H 1.245945 1.985758 -0.468905\n H 0.995265 1.621059 1.232819\n H -1.180390 1.966105 -0.147196\n H -0.185976 0.003351 -1.813224"
  },
  {
    "path": "test/qm7/1611.xyz",
    "content": "17\ncharge = 0\n C -1.786769 0.620992 0.292705\n N -1.748725 -0.765133 -0.301537\n C -0.286409 -0.727628 0.024511\n C 1.024032 -1.072963 -0.636464\n N 1.879722 -0.037809 0.015717\n C 1.063159 1.083545 0.579443\n C -0.283065 0.770117 -0.028963\n H -2.005390 0.543950 1.360384\n H -2.487873 1.312388 -0.177009\n H -1.860802 -0.664422 -1.308581\n H -0.222238 -1.051905 1.071571\n H 0.966291 -0.957345 -1.726940\n H 1.409102 -2.070201 -0.410155\n H 2.576258 0.309834 -0.625171\n H 1.492373 2.046797 0.294564\n H 1.052539 1.026330 1.673101\n H -0.237586 1.045163 -1.091878"
  },
  {
    "path": "test/qm7/1612.xyz",
    "content": "16\ncharge = 0\n C -0.415568 1.470903 -0.564598\n N -1.309506 0.660076 0.234051\n C -1.429586 -0.734741 -0.132652\n C -0.253859 -1.582031 0.227391\n C 1.021016 -1.202564 0.347106\n C 1.619334 0.099321 0.092621\n C 1.037701 1.227648 -0.322229\n H -0.625560 2.516893 -0.318594\n H -0.604376 1.377414 -1.652368\n H -2.228043 1.080213 0.223217\n H -1.642830 -0.880572 -1.210116\n H -2.302505 -1.131211 0.396066\n H -0.482339 -2.630660 0.398745\n H 1.730800 -1.975757 0.628508\n H 2.698382 0.129702 0.217373\n H 1.682640 2.079277 -0.522112"
  },
  {
    "path": "test/qm7/1613.xyz",
    "content": "15\ncharge = 0\n C 2.105069 -0.184442 0.008010\n C 0.753362 -0.826104 0.151863\n C -0.449614 -1.367513 -0.562944\n N -1.558487 -0.478119 -0.152385\n C -1.333630 0.664599 0.363853\n N -0.100375 1.302014 0.591619\n C 0.857559 0.622557 -0.210013\n H 2.712100 -0.290007 -0.884480\n H 2.672197 -0.132442 0.929859\n H 0.556080 -0.899283 1.220037\n H -0.722705 -2.382325 -0.260004\n H -0.364423 -1.367174 -1.653555\n H -2.193315 1.251066 0.689569\n H -0.143085 2.311500 0.580628\n H 0.702878 0.783694 -1.277579"
  },
  {
    "path": "test/qm7/1614.xyz",
    "content": "15\ncharge = 0\n C 1.165787 1.214893 -0.158079\n N -0.214765 1.521121 0.125219\n C -1.332774 0.740587 -0.001142\n N -1.536242 -0.506391 -0.046177\n C -0.558161 -1.542890 0.054132\n C 0.915030 -1.310643 0.070954\n C 1.620931 -0.191101 -0.009096\n H 1.781211 1.838612 0.501344\n H 1.417184 1.533342 -1.183334\n H -0.420844 2.504463 0.070646\n H -2.227941 1.369019 -0.026722\n H -0.755877 -2.256354 -0.759623\n H -0.803784 -2.121277 0.958063\n H 1.482066 -2.237210 0.150616\n H 2.704379 -0.279579 -0.004911"
  },
  {
    "path": "test/qm7/1615.xyz",
    "content": "15\ncharge = 0\n C 0.874406 -1.198291 0.875100\n C 1.138755 -0.393912 -0.346933\n C 0.902028 1.089847 -0.335531\n N -0.247033 1.412285 0.500284\n N -1.431385 0.780466 0.232387\n C -1.366460 -0.442329 -0.126660\n C -0.119313 -1.211944 -0.271739\n H 0.582839 -0.673706 1.776028\n H 1.451513 -2.101131 1.029202\n H 1.912994 -0.734511 -1.025817\n H 0.749037 1.421111 -1.375851\n H 1.761957 1.632549 0.067174\n H -0.419713 2.404569 0.547515\n H -2.318918 -0.935935 -0.296540\n H -0.182598 -2.124758 -0.851608"
  },
  {
    "path": "test/qm7/1616.xyz",
    "content": "15\ncharge = 0\n C 1.036455 1.156368 -0.187272\n N -0.161354 1.407875 0.600319\n N -1.350274 0.846646 0.224881\n C -1.457650 -0.396204 -0.010253\n C -0.499376 -1.541903 0.126070\n C 0.976049 -1.343015 0.067004\n C 1.638644 -0.203815 -0.060672\n H 1.769504 1.900018 0.136547\n H 0.840448 1.354974 -1.255141\n H -0.321933 2.403635 0.644132\n H -2.474132 -0.699969 -0.258237\n H -0.773825 -2.296479 -0.622786\n H -0.747255 -2.026282 1.084475\n H 1.552483 -2.262803 0.127980\n H 2.722735 -0.242646 -0.117327"
  },
  {
    "path": "test/qm7/1617.xyz",
    "content": "18\ncharge = 0\n C 1.385837 -0.158470 -0.512995\n C 2.785299 0.087002 -0.037389\n C 3.578334 -0.988254 0.642023\n C 4.009154 -0.462706 -0.704637\n C 5.037959 0.655398 -0.730841\n C 4.204810 1.911712 -0.471300\n N 3.122444 1.436215 0.389198\n H 1.260302 -1.194060 -0.835533\n H 1.134245 0.492177 -1.356680\n H 0.661902 0.025534 0.287596\n H 3.164959 -1.990494 0.675513\n H 4.159732 -0.694232 1.508245\n H 3.922796 -1.121156 -1.560943\n H 5.557945 0.708964 -1.688856\n H 5.793403 0.518886 0.048360\n H 3.835902 2.309354 -1.430528\n H 4.774892 2.703657 0.021812\n H 2.313794 2.041072 0.359053"
  },
  {
    "path": "test/qm7/1618.xyz",
    "content": "15\ncharge = 0\n C 1.419392 0.203146 0.552931\n C 2.731464 -0.062996 -0.117527\n C 3.450829 0.999490 -0.890660\n C 4.084477 0.426470 0.358468\n C 4.946514 -0.741921 0.090774\n N 4.328570 -1.719027 -0.459072\n N 2.988790 -1.432907 -0.478153\n H 1.358399 1.241356 0.884594\n H 1.287481 -0.450683 1.417478\n H 0.587518 0.028979 -0.136197\n H 3.052082 2.002469 -0.804752\n H 3.903343 0.756355 -1.845059\n H 4.222764 1.055065 1.229305\n H 6.003807 -0.819265 0.308783\n H 2.516769 -1.824652 -1.278813"
  },
  {
    "path": "test/qm7/1619.xyz",
    "content": "15\ncharge = 0\n C 1.319597 0.235068 0.485169\n C 2.655411 -0.088315 -0.105976\n C 3.454921 0.907959 -0.897273\n C 4.014496 0.378632 0.395613\n N 4.932487 -0.722054 0.301968\n C 4.266963 -1.683443 -0.212764\n N 2.926643 -1.467814 -0.399295\n H 1.287552 1.279401 0.800776\n H 1.116309 -0.394552 1.354677\n H 0.513645 0.088713 -0.241180\n H 3.096607 1.929859 -0.882574\n H 3.930912 0.592126 -1.818926\n H 4.137251 1.053319 1.234221\n H 4.698212 -2.647924 -0.461009\n H 2.389786 -1.987466 -1.072827"
  },
  {
    "path": "test/qm7/1620.xyz",
    "content": "18\ncharge = 0\n C 1.476245 0.503439 -0.167709\n C 2.838026 -0.073654 0.060756\n C 2.996580 -1.563818 0.271189\n C 4.503064 -1.816156 0.132810\n C 5.007987 -0.732170 -0.831029\n C 4.064715 0.418866 -0.597990\n N 3.832246 0.688875 0.829706\n H 0.966237 -0.008262 -0.988623\n H 1.533625 1.566385 -0.417314\n H 0.851842 0.400808 0.725313\n H 2.435483 -2.086393 -0.511831\n H 2.603984 -1.895640 1.236551\n H 4.730164 -2.825575 -0.214937\n H 4.980855 -1.685019 1.103749\n H 4.921237 -1.057273 -1.873500\n H 6.054136 -0.470979 -0.651101\n H 4.031169 1.250684 -1.294518\n H 3.502096 1.642879 0.937577"
  },
  {
    "path": "test/qm7/1621.xyz",
    "content": "16\ncharge = 0\n C 1.379260 0.472638 0.456058\n C 2.699435 -0.018211 -0.052927\n C 2.878870 -1.503145 -0.339060\n C 4.343257 -1.749034 -0.107280\n C 4.957969 -0.657780 0.347335\n C 4.023606 0.494032 0.401435\n N 3.451466 0.908656 -0.888534\n H 1.095262 -0.045567 1.375913\n H 0.591593 0.303791 -0.284448\n H 1.424383 1.543702 0.656501\n H 2.560977 -1.766532 -1.354999\n H 2.265044 -2.106157 0.340943\n H 4.822403 -2.699336 -0.311078\n H 6.007446 -0.588274 0.607284\n H 4.142914 1.285165 1.133686\n H 3.932325 0.416841 -1.637010"
  },
  {
    "path": "test/qm7/1622.xyz",
    "content": "18\ncharge = 0\n C 1.102649 -0.097303 -0.086407\n C 2.587522 0.099446 -0.117528\n C 3.503044 -0.509457 -1.201501\n C 4.531044 -0.322993 -0.076157\n C 4.649547 1.204793 0.013905\n C 3.137841 1.535333 -0.016570\n N 3.425312 -0.664360 0.854744\n H 0.627549 0.418572 -0.925251\n H 0.675245 0.306293 0.836580\n H 0.851359 -1.157930 -0.142530\n H 3.643450 0.041155 -2.132910\n H 3.273700 -1.559167 -1.379569\n H 5.444417 -0.914520 -0.014330\n H 5.203403 1.638126 -0.822406\n H 5.138265 1.520914 0.938848\n H 2.848544 2.157670 -0.867148\n H 2.787281 2.030294 0.893437\n H 3.507419 -0.204374 1.760875"
  },
  {
    "path": "test/qm7/1623.xyz",
    "content": "18\ncharge = 0\n C 1.418296 -0.183195 -0.347856\n C 2.819598 0.075337 0.119552\n C 3.659496 -1.010162 0.662136\n N 3.915667 -0.496174 -0.679150\n C 4.993895 0.500761 -0.736764\n C 4.346453 1.848802 -0.418821\n C 3.200419 1.492616 0.532455\n H 1.325022 -1.199285 -0.734347\n H 1.141431 0.510779 -1.147147\n H 0.703980 -0.057670 0.470974\n H 3.283646 -2.028753 0.703618\n H 4.371412 -0.756637 1.444984\n H 5.442789 0.485299 -1.732269\n H 5.784335 0.257251 -0.017635\n H 3.938488 2.280464 -1.337185\n H 5.049929 2.572789 -0.001887\n H 2.354236 2.175229 0.432982\n H 3.523509 1.528916 1.576381"
  },
  {
    "path": "test/qm7/1624.xyz",
    "content": "18\ncharge = 0\n C 1.105545 -0.119672 -0.028562\n C 2.600447 -0.038174 -0.006108\n C 3.516378 -0.673827 -1.085985\n C 4.588681 -0.433963 -0.001436\n C 3.481978 -0.779978 1.020271\n C 4.584696 1.089219 0.089045\n N 3.121493 1.334657 0.135466\n H 0.769963 -1.156374 -0.100123\n H 0.695839 0.424312 -0.885736\n H 0.687005 0.321647 0.879221\n H 3.615883 -0.148360 -2.040737\n H 3.315556 -1.734181 -1.248501\n H 5.554481 -0.937371 -0.010223\n H 3.545925 -0.351907 2.022833\n H 3.265515 -1.848022 1.058618\n H 5.062812 1.561076 -0.774924\n H 5.074376 1.456830 0.995679\n H 2.833917 1.888588 -0.663598"
  },
  {
    "path": "test/qm7/1625.xyz",
    "content": "16\ncharge = 0\n C 0.989178 0.165821 -0.459138\n C 2.245007 0.035379 0.345800\n C 2.710606 -1.278546 1.041990\n C 4.048324 -0.504612 0.945726\n N 3.583457 0.071950 -0.370983\n C 3.760349 0.683725 1.855840\n C 2.548230 1.047652 1.453253\n H 0.908739 -0.630949 -1.202673\n H 0.970522 1.124338 -0.983560\n H 0.109644 0.112285 0.187372\n H 2.668039 -2.143533 0.371848\n H 2.310807 -1.521792 2.029405\n H 5.025412 -0.982900 0.984090\n H 3.572848 -0.698902 -1.043836\n H 4.410217 1.100343 2.611102\n H 1.906311 1.854031 1.778545"
  },
  {
    "path": "test/qm7/1626.xyz",
    "content": "18\ncharge = 0\n C 1.484716 -0.276047 -0.403710\n C 2.894820 0.017578 0.018193\n C 3.742955 -1.080677 0.605163\n C 4.092052 -0.486336 -0.727463\n N 5.100820 0.550385 -0.705969\n C 4.402281 1.818384 -0.505069\n C 3.254451 1.443786 0.432494\n H 1.394459 -1.290992 -0.798529\n H 1.149755 0.416660 -1.182038\n H 0.794018 -0.188875 0.441150\n H 3.312002 -2.076253 0.626121\n H 4.407728 -0.840435 1.426923\n H 3.987018 -1.084417 -1.627724\n H 5.669670 0.543523 -1.539632\n H 3.989031 2.225955 -1.442076\n H 5.072665 2.569739 -0.079127\n H 2.402830 2.117409 0.315872\n H 3.572640 1.487913 1.477851"
  },
  {
    "path": "test/qm7/1627.xyz",
    "content": "18\ncharge = 0\n C 0.945540 -0.172607 -0.039077\n C 2.436673 -0.003277 -0.012583\n C 3.397391 -0.624668 -1.047987\n N 4.471964 -0.461723 -0.012540\n C 3.373452 -0.730712 0.974550\n C 4.518701 1.016277 0.065482\n C 3.016206 1.410690 0.068420\n H 0.664902 -1.227719 -0.097744\n H 0.506514 0.338950 -0.900645\n H 0.485734 0.246543 0.860716\n H 3.576445 -0.099949 -1.991110\n H 3.212271 -1.684922 -1.231788\n H 3.529556 -0.307720 1.971335\n H 3.185349 -1.804143 1.042053\n H 5.065151 1.410379 -0.793123\n H 5.044298 1.317789 0.973205\n H 2.729316 2.024547 -0.789269\n H 2.708428 1.931835 0.978604"
  },
  {
    "path": "test/qm7/1628.xyz",
    "content": "15\ncharge = 0\n C 1.194709 0.159954 0.501001\n C 2.582437 -0.141984 0.026186\n C 3.463694 0.931354 -0.482698\n N 3.709072 0.367515 0.849229\n N 4.753846 -0.595190 0.778173\n C 4.345912 -1.629708 0.167079\n C 2.942940 -1.559674 -0.356199\n H 1.141095 1.168085 0.914186\n H 0.893074 -0.543598 1.281720\n H 0.475415 0.087432 -0.319368\n H 3.103724 1.954696 -0.485762\n H 4.197813 0.690731 -1.244776\n H 5.010857 -2.479321 0.043757\n H 2.289521 -2.284546 0.144258\n H 2.894103 -1.772736 -1.428296"
  },
  {
    "path": "test/qm7/1629.xyz",
    "content": "18\ncharge = 0\n C 1.422502 -0.162719 -0.325137\n C 2.820663 0.094405 0.156134\n C 3.621567 -1.006636 0.781425\n C 4.040628 -0.435963 -0.541706\n C 5.082412 0.675968 -0.512667\n N 4.381752 1.916891 -0.168752\n C 3.202905 1.511460 0.598739\n H 1.319218 -1.180553 -0.709398\n H 1.145660 0.527521 -1.128420\n H 0.694996 -0.041421 0.483386\n H 3.190625 -2.002029 0.793535\n H 4.233386 -0.772060 1.647906\n H 3.947041 -1.054864 -1.427028\n H 5.596721 0.785920 -1.469425\n H 5.848535 0.469850 0.243669\n H 4.062773 2.344564 -1.029422\n H 2.385838 2.218137 0.435656\n H 3.439369 1.531339 1.668826"
  },
  {
    "path": "test/qm7/1630.xyz",
    "content": "18\ncharge = 0\n C 1.066874 0.030176 -0.114931\n C 2.561382 0.141740 -0.047918\n C 3.512860 -0.490851 -1.097775\n C 4.547537 -0.252302 0.022676\n C 3.423257 -0.605007 1.006129\n N 4.609804 1.208853 0.169725\n C 3.167481 1.542966 0.067526\n H 0.747338 -1.013512 -0.170372\n H 0.671701 0.548381 -0.994145\n H 0.600527 0.475769 0.769113\n H 3.657073 0.032911 -2.047765\n H 3.291978 -1.546146 -1.269058\n H 5.523698 -0.734602 0.046838\n H 3.489455 -0.187586 2.013026\n H 3.203179 -1.672968 1.033808\n H 5.117188 1.612053 -0.608918\n H 2.937421 2.162535 -0.805676\n H 2.818448 2.069379 0.962016"
  },
  {
    "path": "test/qm7/1631.xyz",
    "content": "17\ncharge = 0\n C 1.461733 0.348473 -0.295828\n C 2.859093 -0.017011 0.097212\n C 3.173402 -1.420312 0.611355\n N 4.387507 -1.874842 -0.075207\n C 5.102878 -0.671907 -0.522370\n C 4.076292 0.442229 -0.598143\n N 3.731873 0.982630 0.724605\n H 1.058262 -0.359841 -1.024537\n H 1.426899 1.346304 -0.741569\n H 0.796504 0.346381 0.573073\n H 2.352415 -2.116376 0.423915\n H 3.344371 -1.380051 1.691532\n H 4.107999 -2.396705 -0.895705\n H 5.587467 -0.855938 -1.483682\n H 5.878419 -0.405881 0.202532\n H 4.029789 1.098189 -1.461418\n H 3.318807 1.905667 0.618736"
  },
  {
    "path": "test/qm7/1632.xyz",
    "content": "15\ncharge = 0\n C 1.200131 0.074173 0.609941\n C 2.546473 -0.197465 0.014495\n C 3.358970 0.885861 -0.568063\n N 3.737606 0.298816 0.734497\n C 4.672189 -0.750264 0.535137\n N 4.300902 -1.802223 -0.061788\n C 2.898234 -1.613490 -0.422250\n H 1.145598 1.090395 1.003093\n H 0.993831 -0.621113 1.427709\n H 0.415517 -0.044437 -0.142291\n H 3.003484 1.909053 -0.511047\n H 4.001745 0.659576 -1.413827\n H 5.678054 -0.615715 0.922605\n H 2.284417 -2.348370 0.110783\n H 2.759858 -1.796789 -1.491674"
  },
  {
    "path": "test/qm7/1633.xyz",
    "content": "18\ncharge = 0\n C 1.148069 0.026502 0.118026\n C 2.653855 0.031183 0.007731\n C 3.274452 -0.959993 -1.004159\n C 4.778936 -0.741565 -0.794049\n C 4.773578 0.810955 -0.801397\n C 3.267624 1.016987 -1.013523\n N 2.904639 0.022278 -2.055926\n H 0.801222 -0.853694 0.666803\n H 0.688126 0.020291 -0.870581\n H 0.795136 0.909392 0.658535\n H 3.124333 0.037485 0.995365\n H 2.911053 -1.982897 -1.114878\n H 5.370507 -1.170458 -1.606555\n H 5.142279 -1.165370 0.145175\n H 5.362222 1.236221 -1.617921\n H 5.133913 1.246119 0.133783\n H 2.897182 2.036265 -1.133918\n H 3.540177 0.020708 -2.851630"
  },
  {
    "path": "test/qm7/1634.xyz",
    "content": "18\ncharge = 0\n C 0.717953 0.032163 -0.321845\n C 2.171446 -0.040340 0.050243\n C 3.144724 -0.997710 -0.522165\n C 2.799418 -1.750115 -1.787419\n C 2.481185 -0.669457 -2.834446\n C 2.953427 0.654620 -2.202867\n N 3.270076 0.435688 -0.792422\n H 0.124983 -0.476523 0.442520\n H 0.484078 -0.431944 -1.278894\n H 0.377469 1.071325 -0.357039\n H 2.344101 0.236087 1.088686\n H 3.900516 -1.432308 0.126008\n H 1.966766 -2.444999 -1.646788\n H 3.662063 -2.348042 -2.090797\n H 1.414994 -0.641196 -3.063824\n H 2.994915 -0.863896 -3.778067\n H 2.212027 1.452177 -2.305024\n H 3.869647 1.008061 -2.682354"
  },
  {
    "path": "test/qm7/1635.xyz",
    "content": "16\ncharge = 0\n C 1.021418 0.002265 -0.470726\n C 2.308897 -0.256550 0.250081\n C 3.446806 -1.045166 -0.303397\n C 3.477885 -1.268517 -1.763927\n C 3.562270 -0.106433 -2.403790\n C 3.624088 1.024603 -1.418433\n N 3.565451 0.409224 -0.085496\n H 0.259491 -0.702506 -0.129038\n H 1.115728 -0.099485 -1.552364\n H 0.658280 1.010774 -0.249952\n H 2.188735 -0.321563 1.329822\n H 4.014878 -1.700041 0.351746\n H 3.430007 -2.247769 -2.223151\n H 3.562382 0.030804 -3.478795\n H 2.802251 1.740078 -1.549933\n H 4.553543 1.598060 -1.508758"
  },
  {
    "path": "test/qm7/1636.xyz",
    "content": "18\ncharge = 0\n C 1.084414 0.076218 0.083663\n C 2.582178 0.122441 -0.085182\n C 3.207312 1.196018 -1.005999\n C 2.878441 0.186576 -2.116313\n N 3.134034 -0.874393 -1.081709\n C 4.581184 -0.653377 -0.865676\n C 4.690461 0.901459 -0.799983\n H 0.763339 0.859607 0.775051\n H 0.787154 -0.887428 0.503270\n H 0.540570 0.214783 -0.851611\n H 3.056070 0.021273 0.898433\n H 2.885665 2.238791 -1.018587\n H 3.533265 0.140015 -2.990493\n H 1.838723 0.174326 -2.436085\n H 5.147366 -1.087622 -1.691250\n H 4.893038 -1.142694 0.058578\n H 5.318622 1.321132 -1.588855\n H 5.061373 1.262575 0.162046"
  },
  {
    "path": "test/qm7/1637.xyz",
    "content": "18\ncharge = 0\n C 0.835137 0.087931 -0.148051\n C 2.316271 0.102591 0.095817\n C 3.268942 -0.881976 -0.527995\n C 2.806480 -1.677978 -1.733913\n C 2.892227 -0.670960 -2.895028\n N 2.903072 0.671940 -2.309799\n C 3.314323 0.564727 -0.936940\n H 0.342926 -0.665637 0.472837\n H 0.582600 -0.136431 -1.186519\n H 0.391835 1.057665 0.095652\n H 2.583961 0.381086 1.111806\n H 4.047506 -1.298416 0.099287\n H 1.790544 -2.062643 -1.604512\n H 3.454112 -2.541179 -1.901447\n H 2.071471 -0.769711 -3.610418\n H 3.823199 -0.829504 -3.451052\n H 2.000169 1.117325 -2.395350\n H 4.130314 1.206260 -0.620063"
  },
  {
    "path": "test/qm7/1638.xyz",
    "content": "15\ncharge = 0\n C 1.144451 -0.045992 -0.313672\n C 2.431496 0.248920 0.394612\n C 3.524542 1.078477 -0.161663\n C 3.600959 1.319955 -1.647545\n C 3.698077 -0.095938 -2.137520\n N 3.709044 -0.985303 -1.233607\n N 3.722493 -0.382087 0.048799\n H 0.420662 0.740285 -0.084226\n H 0.728678 -0.995646 0.030765\n H 1.248844 -0.102390 -1.396324\n H 2.322640 0.298682 1.474931\n H 4.088771 1.724371 0.500624\n H 4.482148 1.910465 -1.917394\n H 2.731811 1.829634 -2.078819\n H 3.721962 -0.388252 -3.183360"
  },
  {
    "path": "test/qm7/1639.xyz",
    "content": "18\ncharge = 0\n C 1.108904 0.036721 0.128404\n C 2.613171 0.041017 -0.013225\n C 3.249317 1.089049 -0.971521\n C 2.917260 0.114145 -2.125632\n C 3.257423 -0.924045 -1.033850\n N 4.684319 -0.704635 -0.754707\n C 4.728592 0.784730 -0.752209\n H 0.778973 0.894989 0.720287\n H 0.774298 -0.865404 0.647973\n H 0.585412 0.078572 -0.828369\n H 3.081235 -0.010172 0.974990\n H 2.943283 2.135401 -0.977591\n H 3.555597 0.135509 -3.013342\n H 1.869493 0.132474 -2.419636\n H 2.983114 -1.977082 -1.099753\n H 5.243387 -1.065702 -1.518356\n H 5.362989 1.185913 -1.548379\n H 5.097611 1.163540 0.205315"
  },
  {
    "path": "test/qm7/1640.xyz",
    "content": "18\ncharge = 0\n C 0.696184 0.062881 -0.154181\n C 2.191149 0.107956 0.007306\n C 3.158478 -0.841928 -0.639162\n C 2.724436 -1.622808 -1.860934\n N 2.265164 -0.654639 -2.855015\n C 2.721276 0.680979 -2.474802\n C 3.156487 0.612690 -1.026760\n H 0.256145 -0.667804 0.530085\n H 0.383259 -0.206228 -1.162987\n H 0.253800 1.035984 0.076302\n H 2.487936 0.377601 1.017742\n H 3.956109 -1.255859 -0.032975\n H 1.934040 -2.352314 -1.654516\n H 3.585142 -2.187523 -2.240237\n H 1.262705 -0.680120 -2.945479\n H 1.928874 1.414447 -2.658206\n H 3.580790 0.984285 -3.085399\n H 3.952645 1.275409 -0.707461"
  },
  {
    "path": "test/qm7/1641.xyz",
    "content": "15\ncharge = 0\n C 0.988077 -0.144252 -0.333341\n C 2.328256 0.081776 0.298155\n C 3.405032 0.874515 -0.325558\n C 3.357868 1.138233 -1.819686\n N 3.390390 -0.182377 -2.448610\n C 3.476553 -1.032083 -1.514542\n N 3.569297 -0.587136 -0.173795\n H 0.313952 0.666844 -0.045567\n H 0.548067 -1.080710 0.018356\n H 1.032714 -0.176679 -1.422192\n H 2.301194 0.098650 1.384401\n H 4.042643 1.488881 0.300439\n H 4.222965 1.721176 -2.148425\n H 2.465178 1.679290 -2.151360\n H 3.512144 -2.101928 -1.698396"
  },
  {
    "path": "test/qm7/1642.xyz",
    "content": "16\ncharge = 0\n C 1.014397 -0.049519 -0.199877\n C 2.457516 0.286254 0.056523\n C 3.638258 -0.525403 -0.567721\n N 4.456975 0.689446 -0.280050\n C 3.222609 1.392307 -0.739640\n C 3.060192 0.900105 -2.181895\n C 3.341212 -0.396380 -2.065664\n H 0.735631 -0.967146 0.325438\n H 0.809162 -0.189320 -1.262891\n H 0.364059 0.747149 0.171720\n H 2.648303 0.423279 1.123716\n H 3.975091 -1.482068 -0.169199\n H 5.212339 0.792566 -0.956002\n H 3.121695 2.455333 -0.522201\n H 2.752036 1.473595 -3.044527\n H 3.327934 -1.183279 -2.806338"
  },
  {
    "path": "test/qm7/1643.xyz",
    "content": "15\ncharge = 0\n C 0.889421 0.138451 -0.463693\n C 2.213518 0.065188 0.234299\n C 3.438156 0.800418 -0.235641\n N 3.517332 1.126858 -1.625265\n C 3.398609 -0.035132 -2.337710\n N 3.396324 -1.119360 -1.661153\n C 3.391213 -0.726326 -0.281466\n H 0.363564 1.062586 -0.207679\n H 0.254064 -0.702427 -0.175447\n H 0.997184 0.102317 -1.548817\n H 2.150433 0.032533 1.317767\n H 4.045197 1.388541 0.442017\n H 3.249164 2.021685 -1.995506\n H 3.347615 -0.001616 -3.421430\n H 3.935196 -1.362915 0.405015"
  },
  {
    "path": "test/qm7/1644.xyz",
    "content": "15\ncharge = 0\n C 0.888682 -0.079713 -0.372964\n C 2.270102 -0.043688 0.208678\n C 3.383341 0.720606 -0.424382\n N 3.201510 1.037937 -1.810816\n N 3.255765 -0.088880 -2.589789\n C 3.356740 -1.115035 -1.826443\n C 3.435650 -0.808981 -0.389982\n H 0.314298 0.791629 -0.047508\n H 0.353876 -0.977029 -0.051419\n H 0.912939 -0.069898 -1.463350\n H 2.306939 -0.025208 1.293586\n H 4.021417 1.372244 0.161030\n H 3.735209 1.797073 -2.202344\n H 3.403546 -2.103521 -2.264301\n H 4.073378 -1.396835 0.259914"
  },
  {
    "path": "test/qm7/1645.xyz",
    "content": "18\ncharge = 0\n C 0.857604 0.211182 -0.189232\n C 2.349954 0.204437 -0.014098\n C 3.188295 -0.857810 -0.661046\n C 3.243940 0.557916 -1.160813\n C 4.480645 1.379162 -1.013688\n C 4.445066 2.698121 -0.351896\n N 5.137678 1.572146 0.271540\n H 0.370171 -0.449260 0.533144\n H 0.583577 -0.133222 -1.189883\n H 0.443683 1.214913 -0.058725\n H 2.681657 0.518698 0.972848\n H 2.686343 -1.600595 -1.270241\n H 4.049342 -1.228288 -0.116715\n H 2.726290 0.738394 -2.099692\n H 5.190841 1.247308 -1.827219\n H 3.492934 3.011633 0.065871\n H 5.087324 3.503972 -0.690613\n H 4.572456 1.190795 1.023247"
  },
  {
    "path": "test/qm7/1646.xyz",
    "content": "18\ncharge = 0\n C 0.809382 0.191287 -0.050986\n C 2.296525 0.108543 0.174077\n C 3.096645 -0.761113 -0.756836\n C 3.185887 0.731489 -0.862783\n C 2.793874 0.171117 1.584460\n C 2.016157 0.776287 2.682176\n N 2.232083 -0.670166 2.636329\n H 0.577877 0.032378 -1.106040\n H 0.412223 1.170095 0.230107\n H 0.262368 -0.571708 0.512638\n H 2.563724 -1.297712 -1.532923\n H 3.946618 -1.292496 -0.345524\n H 2.711132 1.213860 -1.709016\n H 4.098706 1.211411 -0.529914\n H 3.877859 0.243745 1.648642\n H 1.025902 1.157449 2.456178\n H 2.525346 1.291516 3.489735\n H 1.394203 -1.133992 2.300480"
  },
  {
    "path": "test/qm7/1647.xyz",
    "content": "20\ncharge = 0\n C 0.753994 0.167944 -0.665121\n C 2.183254 -0.036823 -0.252087\n C 3.004084 -1.123641 -0.880131\n C 3.309263 0.314867 -1.177472\n C 4.567867 0.950532 -0.656465\n C 4.457766 2.459267 -0.521303\n N 5.714731 3.027565 -0.057232\n H 0.081442 -0.506760 -0.127661\n H 0.628592 -0.024150 -1.734203\n H 0.424677 1.192966 -0.471917\n H 2.383042 0.144072 0.801183\n H 2.538873 -1.720681 -1.656155\n H 3.704527 -1.667477 -0.256578\n H 3.003438 0.660697 -2.162459\n H 5.414853 0.718605 -1.310955\n H 4.807697 0.516525 0.323140\n H 3.596083 2.696058 0.123252\n H 4.237989 2.889529 -1.504332\n H 5.928313 2.691731 0.874611\n H 5.652107 4.035963 0.003196"
  },
  {
    "path": "test/qm7/1648.xyz",
    "content": "20\ncharge = 0\n C 0.826558 -0.611496 -0.761903\n C 1.557519 0.659905 -0.433654\n C 3.024946 0.656766 -0.111834\n C 2.531798 1.313060 -1.374286\n C 2.850120 0.680364 -2.703967\n C 2.537248 2.823386 -1.389250\n N 3.854055 3.340316 -1.731743\n H 0.485405 -1.105900 0.151882\n H 1.459665 -1.320527 -1.297736\n H -0.053461 -0.418036 -1.382126\n H 0.967500 1.360543 0.152237\n H 3.555249 -0.284250 -0.210545\n H 3.377022 1.283615 0.700608\n H 2.966502 -0.401381 -2.628287\n H 3.778879 1.096842 -3.098638\n H 2.058066 0.883405 -3.432140\n H 2.162086 3.182335 -0.417360\n H 1.830987 3.176645 -2.149872\n H 4.523178 3.087254 -1.014216\n H 3.841688 4.350444 -1.788059"
  },
  {
    "path": "test/qm7/1649.xyz",
    "content": "16\ncharge = 0\n C 0.753349 0.413631 -0.311559\n C 2.231213 0.365675 -0.049724\n C 3.077530 -0.717317 -0.650844\n C 3.204523 0.695102 -1.136734\n C 4.462709 1.469458 -0.826014\n C 4.241648 2.909953 -0.806505\n N 4.052933 4.043957 -0.797752\n H 0.209166 -0.237876 0.377083\n H 0.527324 0.082902 -1.328738\n H 0.363724 1.428105 -0.196140\n H 2.528017 0.687230 0.944976\n H 2.594591 -1.434894 -1.303552\n H 3.889578 -1.126913 -0.061043\n H 2.775428 0.914155 -2.109198\n H 5.245658 1.254513 -1.560571\n H 4.857100 1.172838 0.150924"
  },
  {
    "path": "test/qm7/1650.xyz",
    "content": "17\ncharge = 0\n C 1.250021 -0.160054 0.324230\n C 2.686443 -0.027849 -0.089370\n C 3.183381 -0.679162 -1.336016\n C 3.060337 0.814293 -1.292142\n C 4.261201 1.666515 -1.257612\n N 5.430381 1.185072 -1.161742\n N 6.489885 2.044382 -1.154770\n H 1.084284 -1.086202 0.882198\n H 0.594465 -0.180709 -0.550587\n H 0.935054 0.673212 0.958480\n H 3.406335 0.023843 0.721921\n H 2.465970 -1.219004 -1.943398\n H 4.191017 -1.074011 -1.343619\n H 2.219573 1.251583 -1.821760\n H 4.100755 2.752681 -1.296066\n H 7.272904 1.626611 -0.677264\n H 6.283586 2.971589 -0.793092"
  },
  {
    "path": "test/qm7/1651.xyz",
    "content": "17\ncharge = 0\n C 0.885696 -0.020204 -0.219425\n C 2.377670 -0.048857 -0.048214\n C 3.241038 -0.821581 -0.991256\n C 3.250801 0.690582 -1.007119\n C 4.482960 1.415193 -0.576523\n N 5.229409 1.881456 -1.630618\n N 4.868899 1.646052 0.614972\n H 0.418402 -0.889416 0.250605\n H 0.614380 -0.030026 -1.278372\n H 0.452111 0.878083 0.227522\n H 2.715779 -0.053353 0.984156\n H 2.767621 -1.332552 -1.821875\n H 4.117942 -1.314200 -0.589082\n H 2.744236 1.150308 -1.850800\n H 5.171593 1.377595 -2.498710\n H 6.146084 2.217422 -1.381733\n H 4.172370 1.333498 1.283570"
  },
  {
    "path": "test/qm7/1652.xyz",
    "content": "18\ncharge = 0\n C 0.891647 -0.179360 0.118940\n C 2.389557 -0.159358 0.015536\n C 3.068191 -0.402620 -1.302680\n C 3.091509 0.959412 -0.682992\n N 4.333012 1.416245 -0.142653\n C 4.992592 2.482823 -0.867485\n C 4.331875 2.746218 0.430730\n H 0.515426 -1.200859 0.223118\n H 0.431251 0.249973 -0.775099\n H 0.542846 0.395278 0.981620\n H 2.925248 -0.541416 0.878571\n H 2.445352 -0.555555 -2.176459\n H 4.000968 -0.952132 -1.298255\n H 2.456823 1.721832 -1.144258\n H 4.501997 2.864630 -1.759555\n H 6.073345 2.415714 -0.930856\n H 3.399446 3.305090 0.407486\n H 4.921715 2.874884 1.331882"
  },
  {
    "path": "test/qm7/1653.xyz",
    "content": "18\ncharge = 0\n C 0.780598 -0.706781 -0.489122\n C 2.041843 -0.162659 0.121633\n C 3.231695 0.039329 -0.751145\n C 2.460782 1.234047 -0.250665\n N 2.246987 -0.708830 1.440100\n C 3.163425 -0.083188 2.361649\n C 1.701061 0.023730 2.564218\n H 0.821394 -1.797666 -0.529805\n H 0.638558 -0.323625 -1.501445\n H -0.091602 -0.422330 0.106582\n H 3.156544 -0.230300 -1.797763\n H 4.205731 -0.136882 -0.309732\n H 2.939946 1.865560 0.487529\n H 1.835947 1.775410 -0.950963\n H 3.687687 0.820242 2.062143\n H 3.752725 -0.767546 2.962816\n H 1.253872 0.993517 2.358900\n H 1.202509 -0.567918 3.324470"
  },
  {
    "path": "test/qm7/1654.xyz",
    "content": "20\ncharge = 0\n C 0.843236 0.116324 -0.352626\n C 2.310453 0.087221 -0.036181\n C 3.214200 -0.938145 -0.669282\n C 3.330929 0.494012 -1.069378\n N 4.482833 1.307465 -0.808898\n C 4.117910 2.700259 -0.696670\n C 5.345090 0.888585 0.266125\n H 0.290136 -0.629549 0.226124\n H 0.672157 -0.098866 -1.411380\n H 0.406191 1.096107 -0.140229\n H 2.565694 0.331255 0.991174\n H 2.785635 -1.624155 -1.391190\n H 3.983131 -1.377701 -0.047609\n H 2.904074 0.729548 -2.042384\n H 3.528584 2.998388 -1.567264\n H 5.018681 3.318558 -0.670022\n H 3.522242 2.922349 0.206595\n H 5.726814 -0.116308 0.082830\n H 4.866704 0.904715 1.262356\n H 6.203216 1.563256 0.308917"
  },
  {
    "path": "test/qm7/1655.xyz",
    "content": "19\ncharge = 0\n C 1.010063 0.340740 -0.237568\n C 2.508822 0.285991 -0.150883\n C 3.298381 -0.650735 -1.025499\n C 3.406513 0.840090 -1.213795\n N 2.833167 1.506161 -2.353851\n C 4.683003 1.504230 -0.762641\n N 4.411457 2.871704 -0.355646\n H 0.560779 -0.399491 0.429659\n H 0.646926 0.116415 -1.244012\n H 0.628506 1.323930 0.052266\n H 2.892659 0.425176 0.855150\n H 2.743164 -1.202028 -1.777175\n H 4.139431 -1.187843 -0.601533\n H 1.824660 1.462821 -2.359847\n H 3.172138 1.116724 -3.224067\n H 5.417812 1.423200 -1.582784\n H 5.094997 0.949972 0.086820\n H 3.914833 3.327653 -1.114216\n H 5.273480 3.381019 -0.207779"
  },
  {
    "path": "test/qm7/1656.xyz",
    "content": "17\ncharge = 0\n C 0.950158 0.132441 -0.187684\n C 2.449712 0.086207 -0.142392\n C 3.214938 -0.752408 -1.118666\n C 3.262500 0.740177 -1.224126\n N 4.477330 1.390774 -0.880869\n C 4.500040 2.653552 -0.352173\n N 3.529286 3.361318 0.057456\n H 0.513910 -0.715826 0.346045\n H 0.587427 0.094884 -1.218264\n H 0.564586 1.047980 0.269249\n H 2.892996 0.159699 0.845205\n H 2.658223 -1.289644 -1.877158\n H 4.109554 -1.252954 -0.768881\n H 2.696008 1.192576 -2.038080\n H 5.315501 1.077328 -1.340999\n H 5.512244 3.056063 -0.269821\n H 2.641166 2.877923 -0.073743"
  },
  {
    "path": "test/qm7/1657.xyz",
    "content": "17\ncharge = 0\n C 0.792647 -0.146866 -0.102106\n C 2.284003 -0.208450 0.053023\n C 3.135151 -0.881944 -0.980635\n C 3.164736 0.609309 -0.834925\n N 4.344724 1.177433 -0.276401\n N 4.176741 2.317395 0.420878\n C 5.164709 3.100780 0.565703\n H 0.318636 -1.060883 0.265545\n H 0.511629 -0.029896 -1.152130\n H 0.374433 0.697504 0.451827\n H 2.647176 -0.290379 1.071614\n H 2.649867 -1.291712 -1.858498\n H 4.008718 -1.426054 -0.643427\n H 2.662776 1.191469 -1.607873\n H 5.156882 1.158343 -0.888606\n H 5.026100 3.987784 1.171686\n H 6.147381 2.914967 0.118535"
  },
  {
    "path": "test/qm7/1658.xyz",
    "content": "18\ncharge = 0\n C 1.042266 0.075360 0.028350\n C 2.556611 0.062064 0.094320\n C 3.167043 -1.071578 0.964203\n C 3.967113 -0.200792 1.942283\n C 4.644718 0.813712 1.004654\n C 3.177930 1.250401 0.856490\n N 3.038812 0.905384 2.295693\n H 0.658841 -0.842147 -0.425715\n H 0.677761 0.918679 -0.564788\n H 0.594688 0.151695 1.024502\n H 2.953747 0.026862 -0.925433\n H 3.792524 -1.764070 0.395749\n H 2.400251 -1.657775 1.479675\n H 4.499168 -0.694823 2.755745\n H 5.164794 0.437876 0.122354\n H 5.239734 1.543845 1.550102\n H 2.891071 2.256099 0.545360\n H 2.105849 0.585718 2.550447"
  },
  {
    "path": "test/qm7/1659.xyz",
    "content": "16\ncharge = 0\n C 1.013773 -0.002330 -0.068864\n C 2.337092 -0.022455 -0.102699\n C 3.303439 -1.194791 -0.061390\n C 4.599601 -0.365965 -0.110360\n C 4.306747 0.645461 -1.231042\n C 3.300273 1.133448 -0.165654\n N 4.347422 0.758195 0.832076\n H 0.429711 -0.913974 -0.002972\n H 0.465556 0.933003 -0.106937\n H 3.185201 -1.876806 -0.907979\n H 3.224610 -1.779325 0.859708\n H 5.549449 -0.893251 -0.028543\n H 3.917796 0.276428 -2.180167\n H 5.121328 1.355182 -1.366252\n H 2.900769 2.146279 -0.143698\n H 3.952230 0.455602 1.721282"
  },
  {
    "path": "test/qm7/1660.xyz",
    "content": "16\ncharge = 0\n C 1.108421 -0.056410 -0.024317\n C 2.566147 -0.312908 -0.018735\n C 3.305563 -1.343665 -0.431814\n C 4.731751 -0.857296 -0.147794\n C 4.660228 0.587906 -0.709885\n C 3.653666 0.662818 0.469844\n N 4.618313 -0.213710 1.195990\n H 0.553556 -0.907113 -0.423416\n H 0.866825 0.822651 -0.631735\n H 0.737526 0.152073 0.985067\n H 3.007439 -2.275931 -0.891386\n H 5.572156 -1.525911 -0.330132\n H 4.273077 0.720463 -1.719023\n H 5.568520 1.164505 -0.530096\n H 3.350001 1.599749 0.938175\n H 4.143210 -0.822320 1.861117"
  },
  {
    "path": "test/qm7/1661.xyz",
    "content": "18\ncharge = 0\n C 0.961338 0.054547 0.390259\n C 2.423104 -0.035828 -0.028707\n C 2.791744 -1.441218 -0.530096\n C 2.525951 -1.387794 -2.025732\n C 3.581375 -0.775126 -2.907259\n C 2.460117 0.064902 -2.382698\n N 2.746877 0.815528 -1.179833\n H 0.756412 -0.578512 1.258227\n H 0.306840 -0.264360 -0.426462\n H 0.695416 1.081248 0.658320\n H 3.055988 0.251650 0.817576\n H 2.187929 -2.206832 -0.039236\n H 3.841294 -1.665449 -0.321212\n H 1.842885 -2.103258 -2.465418\n H 3.573790 -1.049313 -3.956086\n H 4.560764 -0.596360 -2.477869\n H 1.713628 0.453955 -3.066898\n H 2.248937 1.694020 -1.156675"
  },
  {
    "path": "test/qm7/1662.xyz",
    "content": "18\ncharge = 0\n C 1.110780 0.014213 -0.026697\n C 2.616507 -0.020303 0.093350\n C 3.203080 -1.193222 0.938890\n C 4.018772 -0.347095 1.913300\n C 4.590837 0.717497 0.962892\n N 3.170240 1.175259 0.787532\n C 3.011947 0.768174 2.228082\n H 0.754451 -0.866482 -0.567128\n H 0.790530 0.905100 -0.570659\n H 0.620965 0.018603 0.950161\n H 3.044761 -0.024361 -0.913300\n H 3.818218 -1.877972 0.350687\n H 2.425884 -1.775554 1.440873\n H 4.609210 -0.860000 2.674206\n H 5.088671 0.397170 0.043327\n H 5.175877 1.490444 1.463786\n H 2.000222 0.500501 2.539450\n H 3.407258 1.552528 2.875058"
  },
  {
    "path": "test/qm7/1663.xyz",
    "content": "18\ncharge = 0\n C 0.903660 0.110510 -0.159709\n C 2.409722 -0.107581 -0.083540\n C 2.857772 -1.552508 -0.386084\n C 3.519794 -1.495576 -1.742165\n C 2.776413 -0.871256 -2.853493\n N 3.784652 -0.109458 -2.127678\n C 3.235567 0.745369 -1.075494\n H 0.385902 -0.488841 0.594064\n H 0.488584 -0.159678 -1.133073\n H 0.653619 1.158863 0.024323\n H 2.714619 0.152594 0.933940\n H 2.019525 -2.254500 -0.358073\n H 3.586332 -1.894240 0.353924\n H 4.302416 -2.214743 -1.963221\n H 1.730118 -0.630891 -2.698421\n H 3.038618 -1.105834 -3.879845\n H 4.084405 1.207435 -0.564345\n H 2.645495 1.552627 -1.519690"
  },
  {
    "path": "test/qm7/1664.xyz",
    "content": "16\ncharge = 0\n C 1.458489 0.053781 1.009379\n C 2.262401 -0.105745 -0.031516\n C 2.788559 -1.405756 -0.578385\n C 4.094122 -1.000464 -1.222389\n C 4.991070 -0.142955 -0.424732\n N 4.123707 0.453179 -1.433580\n C 2.883412 0.987244 -0.866503\n H 1.066678 -0.793698 1.561478\n H 1.152734 1.040354 1.341230\n H 2.108082 -1.798535 -1.343379\n H 2.898444 -2.173149 0.190711\n H 4.496759 -1.610409 -2.023814\n H 6.049904 -0.101775 -0.653870\n H 4.738229 0.008227 0.622532\n H 2.224106 1.249062 -1.702099\n H 3.076393 1.900430 -0.298663"
  },
  {
    "path": "test/qm7/1665.xyz",
    "content": "16\ncharge = 0\n C 1.046494 -0.129161 -0.326551\n C 2.474018 0.022854 0.054780\n C 3.193021 1.140112 0.148599\n C 4.599368 0.826788 0.489525\n C 5.317245 -0.003897 -0.506119\n N 4.691622 -0.632904 0.645241\n C 3.346743 -1.159754 0.394260\n H 0.567205 0.838113 -0.483528\n H 0.488964 -0.667761 0.447240\n H 0.944204 -0.712306 -1.247863\n H 2.825056 2.145160 -0.018634\n H 5.149055 1.443963 1.193814\n H 6.401727 -0.049833 -0.507444\n H 4.841436 -0.111400 -1.477960\n H 2.983802 -1.675206 1.292692\n H 3.372421 -1.907457 -0.407653"
  },
  {
    "path": "test/qm7/1666.xyz",
    "content": "18\ncharge = 0\n C 0.984617 0.108623 0.426656\n C 2.436418 -0.005206 -0.018132\n C 2.731072 -1.419850 -0.565787\n C 2.574872 -1.308811 -2.066789\n N 3.745275 -0.712880 -2.717777\n C 2.571674 0.121444 -2.443288\n C 2.725669 0.957733 -1.191633\n H 0.760036 -0.593906 1.233666\n H 0.306528 -0.111933 -0.404430\n H 0.756098 1.116634 0.782944\n H 3.082295 0.220785 0.834925\n H 2.044586 -2.156954 -0.141266\n H 3.748868 -1.738771 -0.327578\n H 1.996028 -2.043631 -2.615593\n H 3.759727 -0.971217 -3.699467\n H 1.990278 0.488442 -3.282033\n H 2.035416 1.805272 -1.184326\n H 3.741742 1.357117 -1.142401"
  },
  {
    "path": "test/qm7/1667.xyz",
    "content": "16\ncharge = 0\n C 1.422599 0.048522 1.067679\n C 2.317836 0.018157 0.091946\n C 2.916069 -1.230908 -0.514930\n C 4.228731 -0.765838 -1.092399\n N 5.036317 -0.013227 -0.129209\n C 4.243123 0.711358 -1.125212\n C 2.940181 1.227199 -0.569293\n H 1.032487 -0.862998 1.507291\n H 1.050620 0.986058 1.466393\n H 2.277728 -1.606046 -1.324477\n H 3.028429 -2.031166 0.219996\n H 4.730505 -1.354585 -1.852043\n H 6.010197 -0.028710 -0.412013\n H 4.755951 1.255952 -1.909991\n H 2.308974 1.578616 -1.394904\n H 3.068556 2.056828 0.129568"
  },
  {
    "path": "test/qm7/1668.xyz",
    "content": "16\ncharge = 0\n C 1.007779 -0.073684 0.182036\n C 2.474967 -0.051570 -0.054579\n C 3.265208 1.018507 -0.175796\n C 4.695167 0.636192 -0.287981\n N 5.263536 -0.076857 0.863183\n C 4.719141 -0.849412 -0.242493\n C 3.282522 -1.323221 -0.162244\n H 0.588280 0.933390 0.192220\n H 0.768361 -0.550942 1.138428\n H 0.493782 -0.653165 -0.592269\n H 2.924617 2.047478 -0.150536\n H 5.396861 1.235425 -0.856654\n H 4.601723 -0.043405 1.634045\n H 5.446031 -1.441044 -0.786984\n H 3.109096 -1.996388 0.686473\n H 3.003520 -1.885013 -1.061829"
  },
  {
    "path": "test/qm7/1669.xyz",
    "content": "20\ncharge = 0\n C 0.926797 -0.033456 -0.034899\n C 2.435555 0.003319 -0.015536\n C 3.155070 1.107318 0.786310\n C 4.215512 0.069026 1.195917\n C 3.214604 -1.039458 0.817689\n C 3.738053 -2.284882 0.145363\n N 2.644145 -3.137552 -0.299173\n H 0.514494 0.832897 -0.561008\n H 0.525075 -0.023436 0.983416\n H 0.567463 -0.937099 -0.532619\n H 2.822430 -0.016447 -1.041172\n H 2.553198 1.422597 1.643570\n H 3.488293 1.998009 0.250448\n H 4.592174 0.094766 2.219805\n H 5.068732 0.075228 0.511455\n H 2.618113 -1.316437 1.697606\n H 4.446550 -2.787002 0.825993\n H 4.313517 -1.988432 -0.739091\n H 2.120956 -3.480551 0.497967\n H 2.997268 -3.949797 -0.789222"
  },
  {
    "path": "test/qm7/1670.xyz",
    "content": "20\ncharge = 0\n C 2.081462 1.128727 1.050594\n C 2.780555 0.071558 0.236510\n C 1.969077 -1.184193 0.047389\n C 4.269136 -0.081476 0.375334\n C 3.686052 0.468584 -0.895944\n C 3.924445 1.893392 -1.302565\n N 2.818433 2.396253 -2.109686\n H 1.171074 1.467288 0.549071\n H 2.710266 2.003623 1.220556\n H 1.803209 0.728961 2.030738\n H 1.026553 -0.964892 -0.463709\n H 1.727147 -1.644500 1.010662\n H 2.510378 -1.923168 -0.548790\n H 4.694961 -1.078229 0.363477\n H 4.786445 0.617295 1.024382\n H 3.681641 -0.222110 -1.737485\n H 4.900873 1.949158 -1.811352\n H 4.008067 2.524988 -0.413671\n H 2.699300 1.817873 -2.933336\n H 3.016127 3.333378 -2.439095"
  },
  {
    "path": "test/qm7/1671.xyz",
    "content": "20\ncharge = 0\n C 0.614822 0.230954 0.099905\n C 2.106658 0.116315 -0.085686\n C 2.862942 0.161795 1.218774\n C 2.610775 -0.793064 -1.174304\n C 2.730756 0.695845 -1.340710\n C 4.099302 1.331510 -1.296525\n N 1.815458 1.273256 -2.292227\n H 0.244661 -0.605421 0.701027\n H 0.095014 0.234610 -0.856573\n H 0.357158 1.154364 0.629655\n H 2.472576 -0.599438 1.901072\n H 2.745596 1.132654 1.711023\n H 3.930066 -0.026984 1.099298\n H 1.872770 -1.295911 -1.788030\n H 3.519082 -1.356548 -0.991026\n H 4.550950 1.308270 -2.293615\n H 4.784995 0.825960 -0.616120\n H 4.033636 2.380409 -0.988148\n H 1.704237 2.266666 -2.121593\n H 2.181568 1.173167 -3.232287"
  },
  {
    "path": "test/qm7/1672.xyz",
    "content": "16\ncharge = 0\n C 0.970839 0.060437 0.042754\n C 2.488740 0.060608 0.002761\n C 3.244025 1.135778 0.839355\n C 4.258421 0.060705 1.263552\n C 3.244262 -1.014527 0.839213\n C 2.960451 0.060832 -1.375664\n N 3.332506 0.060676 -2.464818\n H 0.631965 0.060329 1.080843\n H 0.565038 -0.823619 -0.453780\n H 0.564849 0.944475 -0.453658\n H 2.612798 1.454870 1.671401\n H 3.609106 2.014574 0.308608\n H 4.585712 0.060668 2.302939\n H 5.138015 0.060840 0.617985\n H 2.613146 -1.333879 1.671246\n H 3.609537 -1.893169 0.308344"
  },
  {
    "path": "test/qm7/1673.xyz",
    "content": "20\ncharge = 0\n C 1.037687 0.245641 -0.041339\n C 2.536548 0.140956 -0.036355\n C 3.295212 -0.765093 -0.970469\n C 2.617478 -1.638883 -1.988429\n C 3.366297 0.724972 -1.138694\n C 4.629078 1.475108 -0.832414\n N 4.340181 2.832264 -0.383469\n H 0.577425 -0.554792 0.545469\n H 0.627209 0.191607 -1.051547\n H 0.720347 1.198943 0.389591\n H 2.979066 0.244015 0.950716\n H 4.185097 -1.213479 -0.535167\n H 1.751390 -1.147670 -2.435677\n H 2.271914 -2.576340 -1.543007\n H 3.303593 -1.891973 -2.801606\n H 2.801682 1.116710 -1.984146\n H 5.292387 1.435399 -1.712187\n H 5.155205 0.959001 -0.022077\n H 3.843094 3.339131 -1.106596\n H 5.199830 3.339774 -0.212707"
  },
  {
    "path": "test/qm7/1674.xyz",
    "content": "20\ncharge = 0\n C 0.523805 0.022318 -0.855910\n C 1.885914 0.445742 -0.383231\n C 3.149905 -0.298925 -0.739828\n C 3.160530 -1.531058 -1.599965\n C 2.912808 1.087479 -1.279345\n C 2.628352 1.305642 -2.744046\n N 3.697762 2.110530 -0.633140\n H 0.096122 -0.724211 -0.180762\n H 0.536438 -0.415654 -1.854721\n H -0.164033 0.872395 -0.881970\n H 1.892936 0.859162 0.620515\n H 3.885530 -0.314849 0.058332\n H 2.398028 -1.513064 -2.379621\n H 2.983730 -2.424985 -0.995243\n H 4.128347 -1.656201 -2.094030\n H 2.033083 0.510060 -3.193326\n H 3.564421 1.374042 -3.307988\n H 2.085548 2.245147 -2.891079\n H 4.599176 2.206190 -1.088594\n H 3.234195 3.010149 -0.703347"
  },
  {
    "path": "test/qm7/1675.xyz",
    "content": "16\ncharge = 0\n C 0.915820 0.150271 0.044666\n C 2.413417 0.051672 0.010754\n C 3.164820 -0.725301 -1.021082\n C 2.499539 -1.487201 -2.130413\n C 3.194113 0.788987 -1.057984\n C 4.390969 1.490198 -0.714278\n N 5.358533 2.045473 -0.427580\n H 0.483049 -0.706805 0.567146\n H 0.481742 0.183257 -0.955892\n H 0.602175 1.054813 0.570739\n H 2.885225 0.070580 0.987710\n H 4.086309 -1.171566 -0.661779\n H 1.607246 -0.980544 -2.501546\n H 2.200463 -2.482448 -1.791449\n H 3.182598 -1.613225 -2.973538\n H 2.609163 1.261940 -1.840074"
  },
  {
    "path": "test/qm7/1676.xyz",
    "content": "16\ncharge = 0\n C 0.808208 0.012603 0.202428\n C 2.310633 0.013192 0.068294\n C 3.120236 1.133225 0.751885\n C 4.196338 0.083836 1.138897\n C 3.131930 -1.014048 0.873017\n C 5.312630 0.037890 0.215512\n N 6.191445 0.000815 -0.526606\n H 0.363548 0.864522 -0.318960\n H 0.509744 0.070322 1.253530\n H 0.373099 -0.897354 -0.219473\n H 2.596224 -0.044786 -0.986418\n H 3.443968 1.982341 0.150769\n H 2.617531 1.498016 1.650509\n H 4.590883 0.143271 2.154719\n H 2.632750 -1.280894 1.807332\n H 3.465125 -1.921832 0.370965"
  },
  {
    "path": "test/qm7/1677.xyz",
    "content": "20\ncharge = 0\n C 0.924687 -0.086739 0.008414\n C 2.429475 -0.087223 0.131970\n C 3.135661 0.945130 1.029322\n C 4.183471 -0.129036 1.372057\n C 3.184577 -1.213470 0.915362\n C 2.387186 -1.772276 2.077381\n N 3.772719 -2.318652 0.192043\n H 0.575104 0.807404 -0.515730\n H 0.440924 -0.102983 0.988294\n H 0.568040 -0.954658 -0.554948\n H 2.878567 -0.042357 -0.867998\n H 2.523348 1.209388 1.895209\n H 3.486615 1.866316 0.562259\n H 4.552868 -0.190940 2.397622\n H 5.039959 -0.084577 0.694384\n H 1.967930 -0.978687 2.698819\n H 3.035749 -2.392619 2.699504\n H 1.556837 -2.392770 1.725657\n H 4.235266 -1.992910 -0.648411\n H 3.065227 -2.987350 -0.090590"
  },
  {
    "path": "test/qm7/1678.xyz",
    "content": "16\ncharge = 0\n C 0.968141 -0.041592 0.087718\n C 2.473120 -0.000037 0.156034\n C 3.179679 1.061217 1.022998\n C 4.227993 0.004875 1.411139\n C 3.209435 -1.082110 0.994305\n C 3.686271 -2.271541 0.323943\n N 4.073101 -3.201515 -0.233155\n H 0.577250 0.835364 -0.435027\n H 0.530004 -0.055245 1.089885\n H 0.619635 -0.929502 -0.446237\n H 2.903394 0.006803 -0.849636\n H 2.559456 1.344106 1.877804\n H 3.529582 1.967185 0.528175\n H 4.584016 -0.023829 2.440356\n H 5.084484 0.013041 0.736094\n H 2.591159 -1.378030 1.847104"
  },
  {
    "path": "test/qm7/1679.xyz",
    "content": "18\ncharge = 0\n C 1.420987 0.536337 0.476951\n C 2.589497 -0.084657 -0.255258\n C 2.404908 -1.562719 -0.630844\n C 3.298820 -1.738535 -1.859125\n C 3.314142 -0.361621 -2.482900\n C 2.021212 0.339570 -2.606977\n N 2.915972 0.639864 -1.494344\n H 1.231596 0.011347 1.416303\n H 0.510179 0.485063 -0.126260\n H 1.619315 1.585421 0.704269\n H 3.485203 0.006938 0.370486\n H 1.358688 -1.768305 -0.873829\n H 2.674667 -2.230466 0.189135\n H 2.941717 -2.513830 -2.541521\n H 4.316510 -2.009035 -1.561714\n H 4.136689 -0.095160 -3.138891\n H 1.112802 -0.225247 -2.418253\n H 1.908496 1.144835 -3.324338"
  },
  {
    "path": "test/qm7/1680.xyz",
    "content": "16\ncharge = 0\n C 0.839028 0.135844 0.088070\n C 2.342941 -0.015389 0.239782\n C 3.041397 1.290445 0.516654\n C 3.614089 1.274089 1.715746\n C 3.442747 -0.057882 2.337938\n C 4.059800 -1.175466 1.584089\n N 2.652729 -0.872752 1.401154\n H 0.597255 0.781921 -0.759926\n H 0.411247 0.577918 0.990428\n H 0.374694 -0.839308 -0.071192\n H 2.742539 -0.493932 -0.663786\n H 3.063001 2.113845 -0.187293\n H 4.152281 2.090066 2.181357\n H 3.232903 -0.154339 3.398628\n H 4.256058 -2.124307 2.073598\n H 4.757270 -0.900665 0.796611"
  },
  {
    "path": "test/qm7/1681.xyz",
    "content": "18\ncharge = 0\n C 1.283229 0.318084 0.653207\n C 2.486847 -0.174890 -0.130849\n C 2.407568 -1.657739 -0.528241\n C 3.278417 -1.796844 -1.782022\n C 3.200841 -0.441304 -2.444453\n N 1.886742 0.175121 -2.586202\n C 2.722114 0.538218 -1.446714\n H 1.146184 -0.258372 1.571902\n H 0.367509 0.223652 0.061771\n H 1.390873 1.369208 0.931864\n H 3.388905 -0.021750 0.476241\n H 1.369121 -1.926684 -0.747523\n H 2.725638 -2.318399 0.280283\n H 2.954690 -2.613605 -2.434112\n H 4.320399 -1.996356 -1.510302\n H 3.914074 -0.185411 -3.220968\n H 1.147001 -0.464946 -2.314307\n H 3.055449 1.571417 -1.432674"
  },
  {
    "path": "test/qm7/1682.xyz",
    "content": "16\ncharge = 0\n C 1.274701 0.234465 0.656563\n C 2.322863 0.026252 -0.131442\n C 2.790228 -1.303803 -0.675309\n C 4.309475 -1.142710 -0.850747\n C 4.521189 0.345072 -1.016115\n N 3.689555 1.047592 -1.972216\n C 3.295640 1.054161 -0.558603\n H 0.639858 -0.581375 0.983621\n H 1.019586 1.229865 1.002611\n H 2.305589 -1.512605 -1.635003\n H 2.526373 -2.130659 -0.014891\n H 4.705231 -1.720652 -1.690576\n H 4.834355 -1.475863 0.049519\n H 5.511289 0.763731 -0.870180\n H 3.111219 0.407416 -2.507060\n H 3.309228 2.023515 -0.073871"
  },
  {
    "path": "test/qm7/1683.xyz",
    "content": "14\ncharge = 0\n C 1.110328 -0.040154 -0.052133\n C 2.432366 0.126676 -0.052676\n C 3.164205 1.380045 0.142893\n C 4.476816 1.195028 -0.049014\n C 4.773998 -0.237772 -0.318289\n N 4.445185 -1.173613 0.758817\n C 3.457945 -0.930215 -0.293579\n H 0.438771 0.791068 0.130313\n H 0.662928 -1.010122 -0.235453\n H 2.688092 2.309060 0.431208\n H 5.241057 1.958765 0.021887\n H 5.596808 -0.532153 -0.959077\n H 4.199379 -0.654227 1.597151\n H 3.219313 -1.788074 -0.910829"
  },
  {
    "path": "test/qm7/1684.xyz",
    "content": "16\ncharge = 0\n C 1.112635 -0.056140 0.023041\n C 2.574110 0.212098 -0.033840\n C 3.203520 1.374397 0.157247\n C 4.690489 1.258960 -0.030311\n C 4.907080 -0.226915 -0.240906\n N 4.505312 -1.144306 0.812811\n C 3.568786 -0.871200 -0.283797\n H 0.545784 0.852465 0.230895\n H 0.875871 -0.796741 0.793849\n H 0.756701 -0.469364 -0.926453\n H 2.715246 2.300232 0.441106\n H 5.259109 1.644404 0.824634\n H 5.026957 1.826835 -0.905458\n H 5.738767 -0.566120 -0.847611\n H 4.211170 -0.628246 1.637961\n H 3.321262 -1.722059 -0.909778"
  },
  {
    "path": "test/qm7/1685.xyz",
    "content": "16\ncharge = 0\n C 0.921511 -0.207972 -0.033896\n C 2.419870 0.056590 0.051092\n C 2.792251 1.321558 0.784044\n C 3.734004 1.113674 1.702685\n C 4.074665 -0.329882 1.797453\n N 2.976621 -1.210778 2.214669\n C 3.214512 -1.008901 0.794417\n H 0.407511 0.611479 -0.541936\n H 0.479171 -0.310600 0.960467\n H 0.717812 -1.126707 -0.588315\n H 2.810798 0.116812 -0.973812\n H 2.309031 2.272041 0.585775\n H 4.173551 1.872560 2.339044\n H 5.070441 -0.660480 2.068992\n H 2.196932 -0.642922 2.535039\n H 3.532501 -1.895972 0.257891"
  },
  {
    "path": "test/qm7/1686.xyz",
    "content": "20\ncharge = 0\n C 1.156851 0.051267 -0.363282\n C 2.640761 0.066019 -0.063117\n C 3.094594 1.184444 0.869399\n C 4.472590 0.737698 1.395798\n C 4.562012 -0.770933 1.101996\n C 3.164018 -1.188102 0.652459\n N 3.175173 -2.440119 -0.075085\n H 0.838618 0.965800 -0.870282\n H 0.575965 -0.034447 0.560986\n H 0.885137 -0.789073 -1.009368\n H 3.197802 0.148277 -1.008873\n H 2.380455 1.266113 1.696602\n H 3.121251 2.161065 0.380592\n H 4.574755 0.949536 2.461940\n H 5.278041 1.279009 0.894995\n H 4.911511 -1.360426 1.950852\n H 5.260475 -0.962262 0.279684\n H 2.536609 -1.340323 1.542550\n H 3.718637 -2.347239 -0.926449\n H 2.238236 -2.712903 -0.345296"
  },
  {
    "path": "test/qm7/1687.xyz",
    "content": "18\ncharge = 0\n C 1.100274 0.065496 -0.005274\n C 2.583996 0.018755 -0.068917\n C 3.365211 -1.058374 -0.106626\n C 4.825634 -0.718339 -0.077117\n C 4.825201 0.785458 -0.375968\n C 3.413053 1.283427 -0.009497\n N 2.860168 2.357848 -0.817671\n H 0.665838 -0.934140 -0.057184\n H 0.691177 0.675013 -0.814760\n H 0.769826 0.538949 0.925779\n H 2.998943 -2.079758 -0.101146\n H 5.418117 -1.294456 -0.794215\n H 5.249550 -0.932084 0.912666\n H 4.965129 0.942523 -1.450686\n H 5.617702 1.333055 0.139140\n H 3.397775 1.648174 1.028509\n H 2.946873 2.132890 -1.802957\n H 3.370044 3.218762 -0.664285"
  },
  {
    "path": "test/qm7/1688.xyz",
    "content": "16\ncharge = 0\n C 0.916884 0.038179 -0.094907\n C 2.400417 0.027099 -0.076434\n C 3.247089 1.061535 0.033812\n C 4.629133 0.576341 -0.009149\n C 4.630214 -0.754169 -0.148587\n C 3.214224 -1.251237 -0.164479\n N 2.940951 -2.175197 -1.253594\n H 0.526170 1.056219 -0.059610\n H 0.498383 -0.512560 0.754699\n H 0.526459 -0.439452 -1.001362\n H 2.965876 2.103117 0.137637\n H 5.502768 1.211179 0.068687\n H 5.484763 -1.412402 -0.220981\n H 3.051565 -1.800246 0.778006\n H 3.067957 -1.701976 -2.140928\n H 1.980337 -2.494939 -1.218219"
  },
  {
    "path": "test/qm7/1689.xyz",
    "content": "20\ncharge = 0\n C 0.888711 -0.127532 0.045183\n C 2.398923 -0.081574 -0.046317\n C 2.851553 -0.026107 -1.494078\n C 3.126786 0.976267 0.819527\n C 4.176548 -0.083436 1.200864\n C 3.176724 -1.165910 0.780483\n N 3.706124 -2.377270 0.216654\n H 0.433159 0.753488 -0.418074\n H 0.557211 -0.165924 1.086599\n H 0.489280 -1.009470 -0.467061\n H 2.432790 0.853447 -1.991251\n H 2.519489 -0.909614 -2.048121\n H 3.939909 0.035992 -1.584044\n H 2.521769 1.276683 1.678404\n H 3.478479 1.875714 0.309851\n H 4.545985 -0.106843 2.226777\n H 5.036781 -0.061761 0.526723\n H 2.556917 -1.440897 1.640871\n H 4.236628 -2.191191 -0.625459\n H 2.973814 -3.035262 -0.018442"
  },
  {
    "path": "test/qm7/1690.xyz",
    "content": "18\ncharge = 0\n C 0.990551 -0.059781 0.041111\n C 2.498551 -0.065354 -0.137399\n C 3.065616 -1.278770 -0.826517\n C 4.110257 -0.971188 -1.588229\n C 4.403924 0.499236 -1.530528\n C 3.086787 1.093499 -0.980453\n N 2.149910 1.505042 -2.013883\n H 0.682720 -0.888827 0.684076\n H 0.470910 -0.156607 -0.912901\n H 0.653063 0.870846 0.501734\n H 2.954318 -0.007139 0.862520\n H 2.678299 -2.279489 -0.667828\n H 4.706653 -1.680869 -2.150070\n H 4.673300 0.936349 -2.497355\n H 5.245350 0.693359 -0.851134\n H 3.275299 1.968539 -0.352489\n H 1.988895 0.738154 -2.658812\n H 2.545519 2.263501 -2.555953"
  },
  {
    "path": "test/qm7/1691.xyz",
    "content": "18\ncharge = 0\n C 1.070519 -0.064670 0.103074\n C 2.587284 -0.125114 0.007116\n C 3.044325 -1.351724 -0.808616\n C 3.431317 -0.770428 -2.134603\n C 3.463443 0.556433 -2.113345\n C 3.154721 1.109172 -0.751986\n N 4.346942 1.745517 -0.206586\n H 0.668224 -0.936840 0.624894\n H 0.623789 -0.037708 -0.895728\n H 0.740624 0.829096 0.640079\n H 3.006680 -0.146597 1.017661\n H 2.242543 -2.092724 -0.899785\n H 3.890357 -1.878580 -0.351010\n H 3.667544 -1.382859 -2.998083\n H 3.741722 1.196226 -2.942359\n H 2.386876 1.891164 -0.806709\n H 5.101953 1.072979 -0.137431\n H 4.169766 2.104048 0.724238"
  },
  {
    "path": "test/qm7/1692.xyz",
    "content": "20\ncharge = 0\n C 0.940491 0.094915 0.001963\n C 2.449703 0.117649 0.025206\n C 3.188476 1.161823 0.886558\n C 4.247844 0.093351 1.237708\n C 5.489338 0.153869 0.369506\n C 3.213774 -0.976367 0.812661\n N 3.697269 -2.191563 0.210192\n H 0.529844 0.979834 -0.492682\n H 0.536137 0.066345 1.018631\n H 0.563261 -0.783056 -0.531729\n H 2.838211 0.148336 -0.999506\n H 2.594182 1.451109 1.757483\n H 3.543010 2.067753 0.390125\n H 4.545100 0.046543 2.288583\n H 5.242824 0.255234 -0.692241\n H 6.098503 -0.745203 0.489805\n H 6.104232 1.015882 0.640996\n H 2.617624 -1.253935 1.689197\n H 4.138321 -2.006801 -0.682349\n H 2.943756 -2.846726 0.046115"
  },
  {
    "path": "test/qm7/1693.xyz",
    "content": "14\ncharge = 0\n C 1.003175 -0.114902 0.080410\n C 2.494391 -0.042243 -0.019432\n C 3.164758 1.177892 -0.061552\n C 4.546072 1.188503 -0.154199\n C 5.220548 -0.019804 -0.202270\n C 4.468918 -1.184224 -0.154561\n N 3.145352 -1.205428 -0.065816\n H 0.550340 0.876604 0.113492\n H 0.712638 -0.664930 0.978455\n H 0.595088 -0.660122 -0.773778\n H 2.604904 2.105203 -0.021821\n H 5.087549 2.127538 -0.188328\n H 6.300386 -0.063631 -0.274812\n H 4.958991 -2.154164 -0.189697"
  },
  {
    "path": "test/qm7/1694.xyz",
    "content": "20\ncharge = 0\n C 0.986162 0.000006 0.211994\n C 2.502780 -0.043346 0.022711\n C 3.010483 -1.442948 -0.321420\n C 2.684826 -1.841179 -1.755820\n C 3.186133 -0.781634 -2.727397\n C 2.644151 0.583876 -2.343799\n N 3.014968 0.893061 -0.973869\n H 0.677806 -0.668642 1.020432\n H 0.444632 -0.298706 -0.688012\n H 0.661254 1.010641 0.475560\n H 2.958268 0.246208 0.976757\n H 2.594244 -2.168120 0.384221\n H 4.097460 -1.450732 -0.190818\n H 1.602046 -1.962599 -1.877724\n H 3.129324 -2.814403 -1.983897\n H 2.893011 -1.023555 -3.753282\n H 4.280697 -0.745615 -2.697450\n H 1.553004 0.594744 -2.515232\n H 3.070880 1.355337 -2.991024\n H 2.734570 1.836125 -0.737732"
  },
  {
    "path": "test/qm7/1695.xyz",
    "content": "20\ncharge = 0\n C 1.170549 -0.293098 0.315339\n C 2.603019 -0.005281 -0.132526\n C 2.622709 0.331197 -1.618302\n C 3.232255 1.121131 0.727399\n C 4.503135 0.519361 1.327095\n C 4.163891 -0.959223 1.385532\n N 3.492831 -1.153956 0.114151\n H 0.532013 0.586613 0.194065\n H 1.143141 -0.584193 1.369063\n H 0.733552 -1.103288 -0.277163\n H 1.975940 1.184818 -1.840728\n H 3.639594 0.567000 -1.938240\n H 2.275254 -0.520133 -2.210302\n H 2.540054 1.409134 1.523387\n H 3.430504 2.016710 0.135495\n H 4.759383 0.942131 2.300131\n H 5.353532 0.667643 0.656850\n H 3.525571 -1.162998 2.263214\n H 5.045676 -1.601087 1.461918\n H 2.995288 -2.032993 0.059121"
  },
  {
    "path": "test/qm7/1696.xyz",
    "content": "18\ncharge = 0\n C 1.037283 -0.008066 -0.459942\n C 2.455683 -0.126564 0.095532\n C 3.130030 -1.423175 -0.347436\n C 3.659194 -1.316597 -1.742477\n C 3.834420 -0.149306 -2.349414\n C 3.537928 1.152332 -1.683856\n N 3.338332 0.979427 -0.257578\n H 0.398774 -0.805048 -0.069599\n H 1.027313 -0.078803 -1.550381\n H 0.587947 0.947762 -0.175404\n H 2.391681 -0.129989 1.188755\n H 2.420032 -2.254396 -0.278670\n H 3.951282 -1.662102 0.338250\n H 3.904211 -2.237527 -2.263957\n H 4.200135 -0.107681 -3.370808\n H 2.677675 1.619778 -2.199750\n H 4.382166 1.835215 -1.834131\n H 3.000604 1.840130 0.152285"
  },
  {
    "path": "test/qm7/1697.xyz",
    "content": "18\ncharge = 0\n C 1.031643 0.014517 -0.008230\n C 2.540115 -0.022005 0.049085\n C 3.198861 1.230133 0.648511\n C 4.504023 0.713395 1.194395\n C 5.537189 1.430009 1.613557\n C 4.418135 -0.801146 1.165721\n N 3.032831 -1.138955 0.855731\n H 0.683959 0.837996 -0.635721\n H 0.610648 0.159111 0.992511\n H 0.634764 -0.917696 -0.414862\n H 2.932349 -0.165747 -0.966759\n H 2.573033 1.609151 1.466942\n H 3.330399 2.045628 -0.066397\n H 5.529516 2.514217 1.586266\n H 6.433891 0.956857 2.000491\n H 4.739841 -1.266627 2.099403\n H 5.068541 -1.189381 0.372052\n H 2.498563 -1.166057 1.718613"
  },
  {
    "path": "test/qm7/1698.xyz",
    "content": "20\ncharge = 0\n C 1.048545 0.007360 0.718504\n C 2.392913 0.123188 0.034887\n C 3.331609 1.225733 0.559283\n C 4.253441 0.098545 1.084608\n C 4.269384 -0.037784 2.596778\n C 5.666440 0.110580 0.534160\n N 3.395376 -0.900016 0.395891\n H 0.397602 0.839160 0.434073\n H 1.151276 0.015902 1.807378\n H 0.545240 -0.920662 0.430972\n H 2.234675 0.157669 -1.049171\n H 2.903093 1.872018 1.327623\n H 3.784017 1.846024 -0.215363\n H 4.838454 0.775901 3.055649\n H 4.741953 -0.980553 2.890890\n H 3.258993 -0.018861 3.012043\n H 6.236000 0.955404 0.933068\n H 5.649949 0.182544 -0.554807\n H 6.190641 -0.811473 0.801445\n H 3.040018 -1.630068 1.002491"
  },
  {
    "path": "test/qm7/1700.xyz",
    "content": "16\ncharge = 0\n C 1.020346 -0.087498 -0.065257\n C 2.500711 0.023299 -0.058733\n C 3.324559 1.119236 -0.056319\n C 4.665824 0.653261 -0.049742\n C 4.632744 -0.717401 -0.048278\n C 5.725553 -1.722156 -0.042196\n N 3.311820 -1.080783 -0.053790\n H 0.576501 0.908130 -0.068391\n H 0.641787 -0.614760 0.816967\n H 0.649724 -0.616781 -0.949640\n H 2.994138 2.146930 -0.059012\n H 5.562239 1.254734 -0.046420\n H 6.691079 -1.216163 -0.038374\n H 5.695945 -2.369870 -0.924932\n H 5.687921 -2.367901 0.841676\n H 2.982200 -2.029567 -0.054159"
  },
  {
    "path": "test/qm7/1701.xyz",
    "content": "16\ncharge = 0\n C 0.954695 -0.018057 -0.078152\n N 2.392290 -0.021599 -0.072634\n C 3.182738 1.094218 -0.065925\n C 4.492608 0.694286 -0.062089\n C 4.492171 -0.720667 -0.066658\n C 3.182838 -1.140950 -0.073153\n C 2.612973 -2.511637 -0.079851\n H 0.603949 1.012914 -0.076549\n H 0.552207 -0.519723 0.805903\n H 0.559057 -0.514626 -0.968153\n H 2.742922 2.079238 -0.064456\n H 5.352100 1.346106 -0.056624\n H 5.353656 -1.371300 -0.065390\n H 3.422569 -3.241387 -0.078867\n H 1.996669 -2.703342 -0.964941\n H 1.989456 -2.708965 0.798928"
  },
  {
    "path": "test/qm7/1702.xyz",
    "content": "20\ncharge = 0\n C 1.179721 0.018469 -0.122474\n C 2.681264 0.093253 0.053110\n C 3.143624 1.269470 0.915603\n C 4.433340 0.778505 1.598312\n C 4.587314 -0.658727 1.105375\n N 3.239959 -1.056271 0.749648\n C 3.188639 -2.294051 0.018293\n H 0.804656 0.943806 -0.566348\n H 0.695760 -0.121401 0.847613\n H 0.881783 -0.802652 -0.778175\n H 3.151183 0.181762 -0.948771\n H 2.376496 1.500683 1.658882\n H 3.295107 2.167870 0.314501\n H 4.329014 0.804501 2.684027\n H 5.302984 1.384806 1.340342\n H 5.005633 -1.335149 1.855516\n H 5.255266 -0.691552 0.222553\n H 3.642159 -3.092104 0.610711\n H 3.727296 -2.238465 -0.946716\n H 2.154991 -2.579740 -0.184393"
  },
  {
    "path": "test/qm7/1703.xyz",
    "content": "18\ncharge = 0\n C 1.053530 -0.314920 -0.512952\n C 2.495036 0.035976 -0.132571\n C 3.391258 -1.160474 -0.263953\n C 4.214598 -1.023423 -1.293486\n C 3.999081 0.298728 -1.956186\n N 3.166751 1.000996 -1.000827\n C 2.413963 2.111096 -1.504426\n H 0.664368 -1.082120 0.161377\n H 0.999907 -0.704428 -1.532737\n H 0.396389 0.554889 -0.438127\n H 2.487534 0.421961 0.897679\n H 3.310098 -2.026415 0.381190\n H 4.933404 -1.754041 -1.641734\n H 3.516753 0.161788 -2.944913\n H 4.933222 0.845973 -2.141150\n H 3.093294 2.831214 -1.969508\n H 1.908283 2.625999 -0.683142\n H 1.652040 1.840719 -2.256732"
  },
  {
    "path": "test/qm7/1704.xyz",
    "content": "18\ncharge = 0\n C 0.938413 0.168283 -0.008828\n C 2.428457 0.047694 -0.082284\n C 3.149495 -0.721816 -1.149669\n C 2.472954 -1.460942 -2.233386\n C 1.887478 -0.905507 -3.286064\n N 3.122170 0.722890 -1.154305\n C 4.358417 1.389822 -0.819392\n H 0.521006 -0.599142 0.648389\n H 0.491456 0.056825 -0.997246\n H 0.652798 1.145867 0.388572\n H 2.940056 0.049114 0.881781\n H 4.077112 -1.182518 -0.805219\n H 2.473755 -2.543657 -2.125757\n H 1.884545 0.171499 -3.411526\n H 1.404149 -1.509966 -4.044316\n H 4.983662 1.469739 -1.711543\n H 4.933282 0.863844 -0.039931\n H 4.142595 2.399769 -0.462656"
  },
  {
    "path": "test/qm7/1705.xyz",
    "content": "16\ncharge = 0\n C 1.101174 0.023844 0.048154\n C 2.594961 -0.026543 -0.023851\n C 3.329131 -0.762680 -1.100601\n C 2.658007 -1.474870 -2.149059\n C 2.103081 -2.101065 -3.010730\n N 3.254609 0.692980 -1.084077\n C 4.483539 1.375719 -0.750647\n H 0.714960 -0.813869 0.634079\n H 0.669044 -0.024433 -0.951554\n H 0.772665 0.951944 0.522802\n H 3.111479 -0.034319 0.937366\n H 4.280018 -1.200573 -0.798893\n H 1.611098 -2.646771 -3.780496\n H 5.090456 1.492533 -1.650900\n H 5.081558 0.844380 0.006916\n H 4.247210 2.370600 -0.366417"
  },
  {
    "path": "test/qm7/1706.xyz",
    "content": "20\ncharge = 0\n C 0.946191 -0.115540 0.147064\n C 2.451549 -0.027821 0.091234\n C 3.174891 1.058812 0.904469\n C 4.181134 -0.038772 1.299833\n C 5.483957 0.012059 0.521662\n N 3.183783 -1.033811 0.864417\n C 3.575897 -2.265879 0.243413\n H 0.489564 0.735373 -0.366543\n H 0.605423 -0.123350 1.184905\n H 0.584907 -1.027166 -0.337042\n H 2.778525 -0.003780 -0.963460\n H 2.576586 1.411452 1.745898\n H 3.573980 1.911306 0.354396\n H 4.403739 -0.114915 2.370633\n H 5.314642 0.133114 -0.551764\n H 6.077911 -0.893333 0.671210\n H 6.082669 0.860752 0.862718\n H 4.150079 -2.874738 0.947239\n H 4.180064 -2.137239 -0.671034\n H 2.683197 -2.837123 -0.025139"
  },
  {
    "path": "test/qm7/1707.xyz",
    "content": "15\ncharge = 0\n C 0.935863 0.054018 0.017020\n C 2.415938 0.097682 -0.061301\n C 3.287347 1.159847 -0.084805\n C 4.605635 0.645473 -0.166281\n C 4.507977 -0.719077 -0.190562\n N 3.176669 -1.038951 -0.126440\n N 2.628751 -2.312574 -0.125191\n H 0.546248 1.071227 0.059895\n H 0.590288 -0.483983 0.903770\n H 0.496267 -0.446075 -0.850074\n H 3.000023 2.199485 -0.047041\n H 5.522351 1.213202 -0.202770\n H 5.258612 -1.491565 -0.247483\n H 2.978991 -2.834343 0.669447\n H 2.890549 -2.797865 -0.975085"
  },
  {
    "path": "test/qm7/1708.xyz",
    "content": "14\ncharge = 0\n C 1.078573 0.012046 0.022847\n C 2.574226 0.032305 -0.053339\n C 3.298635 1.214178 -0.126933\n C 4.681860 1.165871 -0.195262\n C 5.301282 -0.073137 -0.187737\n N 4.631362 -1.219121 -0.118027\n C 3.308671 -1.152820 -0.053315\n H 0.669486 1.023317 0.011456\n H 0.735427 -0.478999 0.937180\n H 0.646696 -0.534690 -0.819433\n H 2.780875 2.168355 -0.130676\n H 5.271280 2.073324 -0.253446\n H 6.383937 -0.150137 -0.239992\n H 2.786780 -2.106693 0.002896"
  },
  {
    "path": "test/qm7/1709.xyz",
    "content": "20\ncharge = 0\n C 0.953078 0.132266 0.213100\n C 2.466304 0.076065 0.049883\n C 2.966259 -1.325909 -0.310366\n C 2.630900 -1.703742 -1.749040\n C 3.118916 -0.625159 -2.710668\n N 2.661390 0.713008 -2.377841\n C 2.967193 1.070813 -1.004598\n H 0.610723 -0.582410 0.966191\n H 0.428893 -0.102926 -0.717126\n H 0.630848 1.128576 0.528347\n H 2.914145 0.360701 1.010046\n H 2.557293 -2.064303 0.386941\n H 4.056097 -1.351980 -0.187026\n H 1.548378 -1.830378 -1.865714\n H 3.084071 -2.667803 -2.002861\n H 2.818019 -0.851732 -3.737378\n H 4.216950 -0.607816 -2.703198\n H 1.665817 0.790617 -2.546680\n H 2.564215 2.069014 -0.806458\n H 4.058700 1.150918 -0.923335"
  },
  {
    "path": "test/qm7/1710.xyz",
    "content": "18\ncharge = 0\n C 1.000682 -0.042626 0.001007\n C 2.327129 -0.092599 -0.040099\n C 3.111406 -1.371301 -0.053054\n C 4.103794 -1.386058 -1.216924\n C 4.926547 -0.102636 -1.237853\n N 4.124752 1.109363 -1.240986\n C 3.184850 1.139889 -0.126496\n H 0.397723 -0.944064 0.045655\n H 0.470963 0.904878 -0.000659\n H 2.442488 -2.234731 -0.091012\n H 3.677456 -1.443597 0.886348\n H 3.552769 -1.475832 -2.160537\n H 4.760942 -2.259072 -1.146123\n H 5.589024 -0.084455 -2.107684\n H 5.572510 -0.069609 -0.350979\n H 3.603879 1.163009 -2.109719\n H 2.567342 2.037842 -0.203152\n H 3.776433 1.234501 0.794677"
  },
  {
    "path": "test/qm7/1711.xyz",
    "content": "18\ncharge = 0\n C 0.952712 -0.108497 -0.167080\n C 2.440076 -0.038828 -0.055333\n C 3.112715 1.108826 0.003062\n C 4.607630 1.181923 0.053297\n C 5.229803 -0.162296 -0.306989\n N 4.572047 -1.287890 0.332585\n C 3.166979 -1.357452 -0.022796\n H 0.506099 0.885802 -0.219739\n H 0.515836 -0.636999 0.687537\n H 0.652387 -0.663923 -1.062713\n H 2.561854 2.046903 0.002735\n H 4.936894 1.497041 1.053374\n H 4.965992 1.958509 -0.632629\n H 6.292936 -0.181284 -0.052803\n H 5.159879 -0.313911 -1.390255\n H 4.654203 -1.192046 1.338054\n H 2.665281 -2.032194 0.680191\n H 3.071278 -1.840403 -1.006988"
  },
  {
    "path": "test/qm7/1712.xyz",
    "content": "18\ncharge = 0\n C 1.031965 0.095939 0.127306\n C 2.510887 -0.007799 0.025770\n C 3.274207 -1.097247 -0.064070\n C 2.869683 -2.526939 -0.088987\n C 4.719298 -0.710360 -0.167893\n N 4.722396 0.717783 0.123645\n C 3.362625 1.225949 -0.008215\n H 0.546990 -0.880672 0.123919\n H 0.621493 0.678010 -0.705192\n H 0.738496 0.615491 1.045746\n H 1.788627 -2.652794 -0.022210\n H 3.325571 -3.076898 0.741255\n H 3.208659 -3.014523 -1.009694\n H 5.106815 -0.957356 -1.172412\n H 5.341885 -1.265310 0.548019\n H 5.382319 1.226912 -0.443309\n H 3.187505 1.781976 -0.946513\n H 3.113088 1.915736 0.810344"
  },
  {
    "path": "test/qm7/1713.xyz",
    "content": "18\ncharge = 0\n C 0.994958 0.104215 -0.039481\n C 2.480287 0.058344 -0.088267\n C 3.257837 -1.022013 -0.149822\n C 4.714321 -0.671553 -0.121664\n C 4.720683 0.843887 -0.433935\n N 4.931430 1.167700 -1.838838\n C 3.315974 1.308036 -0.019384\n H 0.558165 -0.894912 -0.081750\n H 0.591620 0.692128 -0.870759\n H 0.648960 0.589753 0.879600\n H 2.888712 -2.041895 -0.179517\n H 5.315901 -1.229893 -0.847037\n H 5.145183 -0.880673 0.866879\n H 5.497159 1.361713 0.134500\n H 4.223147 0.706615 -2.401373\n H 5.826584 0.808760 -2.150654\n H 2.961141 2.106311 -0.678780\n H 3.305738 1.714460 1.000070"
  },
  {
    "path": "test/qm7/1715.xyz",
    "content": "20\ncharge = 0\n C 1.129445 0.067546 0.443627\n C 2.464072 0.069420 -0.284967\n C 2.254634 0.086058 -1.784807\n C 3.434435 1.134515 0.287149\n C 4.056309 0.059868 1.189702\n N 5.475515 0.149813 1.421609\n C 3.427256 -1.012210 0.266041\n H 0.544516 0.955082 0.184103\n H 1.258672 0.060751 1.528993\n H 0.539722 -0.813521 0.173067\n H 1.695574 0.975004 -2.093895\n H 1.688919 -0.791548 -2.113361\n H 3.209011 0.088371 -2.318041\n H 3.006182 2.020137 0.761860\n H 4.154168 1.458187 -0.471406\n H 3.562354 0.052152 2.165050\n H 5.984134 0.092231 0.546855\n H 5.800080 -0.609249 2.008191\n H 2.985476 -1.900870 0.725042\n H 4.145035 -1.328236 -0.497709"
  },
  {
    "path": "test/qm7/1716.xyz",
    "content": "20\ncharge = 0\n C 1.103420 0.126469 0.691218\n C 2.401276 0.037755 -0.084748\n C 3.487209 1.068668 0.300659\n C 4.336227 -0.063903 0.955969\n C 4.310066 -0.028367 2.470862\n N 5.709926 -0.246047 0.532960\n C 3.363438 -1.096147 0.338908\n H 0.553372 1.036533 0.435244\n H 1.278325 0.139584 1.770567\n H 0.456117 -0.727796 0.473241\n H 2.173136 0.030850 -1.153532\n H 3.168415 1.880002 0.961548\n H 3.989662 1.505354 -0.565706\n H 4.887671 0.823405 2.845989\n H 3.292270 0.070956 2.851333\n H 4.747107 -0.943997 2.875920\n H 6.298881 0.492479 0.902029\n H 5.783380 -0.209549 -0.476984\n H 2.962594 -1.844624 1.027255\n H 3.812908 -1.618224 -0.508733"
  },
  {
    "path": "test/qm7/1717.xyz",
    "content": "20\ncharge = 0\n C 1.093995 -0.048860 0.834039\n C 2.293114 0.087635 -0.081702\n C 3.325446 1.138817 0.388886\n C 4.193858 -0.000079 0.960844\n C 5.684247 0.071252 0.734721\n N 6.334063 -1.157689 1.164699\n C 3.371343 -1.000681 0.125059\n H 0.450695 0.834056 0.778876\n H 1.403101 -0.168961 1.877098\n H 0.491069 -0.920981 0.565810\n H 1.952177 0.209594 -1.113183\n H 2.969971 1.904453 1.082633\n H 3.821048 1.634781 -0.450524\n H 3.996967 -0.135043 2.030583\n H 6.075270 0.979350 1.224549\n H 5.869160 0.191496 -0.339083\n H 6.237023 -1.274769 2.166415\n H 7.326238 -1.129651 0.967024\n H 3.053792 -1.925298 0.610803\n H 3.891014 -1.259625 -0.800638"
  },
  {
    "path": "test/qm7/1719.xyz",
    "content": "15\ncharge = 0\n C 0.926565 -0.059815 0.093791\n C 2.406690 0.063221 0.100527\n C 3.237706 1.161247 0.105191\n C 4.549261 0.642700 0.110632\n C 5.836526 1.392039 0.117061\n N 4.530568 -0.681199 0.109399\n N 3.232271 -1.003344 0.103303\n H 0.471708 0.930152 0.092583\n H 0.560301 -0.594037 0.975199\n H 0.568219 -0.592556 -0.791758\n H 2.936622 2.197077 0.104731\n H 5.656296 2.467537 0.117088\n H 6.438073 1.146940 -0.761127\n H 6.430084 1.145559 1.000285\n H 2.972180 -1.973720 0.101295"
  },
  {
    "path": "test/qm7/1720.xyz",
    "content": "13\ncharge = 0\n C 1.075582 0.014291 -0.142764\n C 2.562486 0.098701 -0.017759\n C 3.242836 1.314661 -0.001816\n C 4.612033 1.280088 0.117271\n C 5.203788 0.028735 0.212083\n N 4.512452 -1.102517 0.192215\n N 3.203510 -1.066306 0.078254\n H 0.621643 1.002908 -0.216986\n H 0.653948 -0.503599 0.721216\n H 0.804480 -0.565795 -1.027318\n H 2.700195 2.249897 -0.081321\n H 5.210102 2.183591 0.137079\n H 6.278074 -0.087565 0.308646"
  },
  {
    "path": "test/qm7/1721.xyz",
    "content": "15\ncharge = 0\n C 1.060458 -0.114550 0.413992\n C 2.333232 0.010578 0.042626\n C 3.121076 1.293459 -0.104636\n C 4.520439 0.856546 -0.553821\n C 4.461934 -0.654179 -0.638858\n N 5.346697 -1.504290 -0.961018\n N 3.190434 -1.020402 -0.283768\n H 0.474237 0.762812 0.649021\n H 0.578245 -1.080921 0.491825\n H 3.142492 1.831247 0.844454\n H 2.639972 1.947460 -0.833498\n H 5.300436 1.149657 0.151425\n H 4.796641 1.263517 -1.528395\n H 6.220376 -1.041039 -1.190618\n H 2.925230 -1.991295 -0.270742"
  },
  {
    "path": "test/qm7/1722.xyz",
    "content": "15\ncharge = 0\n C 1.022329 0.043872 -0.005314\n C 2.489829 -0.113371 -0.138101\n C 3.241304 -1.219320 -0.147848\n C 4.679821 -0.827604 -0.308958\n C 4.625681 0.692457 -0.390143\n N 5.535428 1.567682 -0.527749\n N 3.293406 1.015845 -0.279819\n H 0.543440 -0.929118 0.096099\n H 0.600071 0.547323 -0.880633\n H 0.769357 0.646728 0.872477\n H 2.872184 -2.228901 -0.054849\n H 5.141529 -1.233916 -1.215270\n H 5.310200 -1.134553 0.532516\n H 6.448153 1.127506 -0.590869\n H 2.970479 1.966560 -0.302740"
  },
  {
    "path": "test/qm7/1723.xyz",
    "content": "17\ncharge = 0\n C 1.004279 0.106340 -0.152607\n C 2.524876 0.005290 -0.059476\n C 2.984420 0.020307 1.386544\n C 3.037515 -1.205147 -0.859922\n C 3.324606 -0.561336 -2.181528\n N 3.365907 0.710822 -2.122992\n N 3.162792 1.102159 -0.820081\n H 0.525053 -0.734621 0.355814\n H 0.679662 0.105618 -1.196222\n H 0.649042 1.027105 0.319082\n H 2.563442 -0.825410 1.936162\n H 2.661180 0.936373 1.888396\n H 4.072866 -0.030466 1.443359\n H 2.310490 -2.018828 -0.912778\n H 3.958323 -1.612035 -0.422956\n H 3.537037 -1.072272 -3.112152\n H 2.674491 1.987392 -0.792524"
  },
  {
    "path": "test/qm7/1724.xyz",
    "content": "17\ncharge = 0\n C 1.000258 0.165493 0.484869\n C 2.305640 0.027225 -0.264498\n C 2.420429 -1.176116 -1.196901\n C 3.307682 -0.604463 -2.271490\n C 3.986604 -1.398265 -3.323584\n N 3.350507 0.670157 -2.234525\n N 2.526169 1.122596 -1.218004\n H 0.858365 -0.668675 1.176414\n H 0.161833 0.187798 -0.214631\n H 0.977306 1.088234 1.070118\n H 3.140094 -0.013827 0.455250\n H 1.442716 -1.443654 -1.623058\n H 2.826298 -2.067478 -0.715701\n H 4.667634 -2.134524 -2.885437\n H 4.551297 -0.741746 -3.985043\n H 3.258610 -1.957078 -3.922032\n H 2.911577 1.966624 -0.817647"
  },
  {
    "path": "test/qm7/1725.xyz",
    "content": "19\ncharge = 0\n C 1.019058 -0.204353 0.607723\n C 2.241462 0.038339 -0.254023\n C 3.195405 1.126716 0.278055\n C 4.063249 -0.029766 0.801310\n C 5.556718 0.032104 0.594697\n N 6.191184 -1.173901 1.105901\n N 3.334605 -0.937360 -0.095887\n H 0.302878 0.616705 0.509412\n H 1.289013 -0.293557 1.664264\n H 0.510466 -1.125537 0.308278\n H 1.932328 0.157656 -1.298469\n H 2.788731 1.823440 1.011378\n H 3.688638 1.684346 -0.520035\n H 3.862405 -0.219750 1.867881\n H 5.935798 0.964361 1.047131\n H 5.743869 0.089734 -0.481224\n H 6.210633 -1.162835 2.118597\n H 7.150974 -1.238912 0.793447\n H 3.083296 -1.841319 0.283272"
  },
  {
    "path": "test/qm7/1726.xyz",
    "content": "17\ncharge = 0\n C 0.936258 -0.032446 -0.173633\n C 2.417127 -0.092044 0.178561\n C 3.169983 1.157305 -0.266953\n C 3.433733 1.103274 -1.766734\n C 4.097134 -0.196415 -2.082613\n N 3.933530 -1.263341 -1.400449\n N 3.042190 -1.281937 -0.394885\n H 0.454473 0.811046 0.329265\n H 0.431042 -0.950379 0.133601\n H 0.791732 0.078299 -1.250632\n H 2.502852 -0.178744 1.267837\n H 4.128441 1.209388 0.257359\n H 2.597282 2.046178 0.006733\n H 4.070558 1.934177 -2.081213\n H 2.495524 1.209792 -2.326121\n H 4.804226 -0.269941 -2.902880\n H 3.208915 -2.053912 0.225258"
  },
  {
    "path": "test/qm7/1727.xyz",
    "content": "17\ncharge = 0\n C 1.062693 -0.051996 -0.045833\n C 2.575065 -0.019613 -0.000276\n C 3.160991 1.169957 0.765439\n C 4.510318 0.655469 1.258087\n C 4.320005 -0.845797 1.358467\n N 5.066537 -1.736892 1.874088\n N 3.135659 -1.130981 0.738728\n H 0.677735 0.825189 -0.571611\n H 0.650959 -0.061825 0.966244\n H 0.698974 -0.938398 -0.572001\n H 2.958557 -0.006813 -1.033950\n H 2.510321 1.395376 1.615443\n H 3.230766 2.065701 0.146939\n H 4.828633 1.083836 2.209216\n H 5.302721 0.848925 0.527806\n H 5.878693 -1.309859 2.308346\n H 2.937983 -2.087970 0.496186"
  },
  {
    "path": "test/qm7/1728.xyz",
    "content": "15\ncharge = 0\n C 0.987928 -0.092342 -0.101999\n C 2.470594 -0.028304 -0.055459\n C 3.323785 1.042872 0.049633\n C 4.653207 0.545924 0.057497\n C 4.577315 -0.820221 -0.048523\n N 5.533255 -1.851411 -0.115605\n N 3.250820 -1.148415 -0.117100\n H 0.574348 0.914756 -0.046087\n H 0.574155 -0.667018 0.733319\n H 0.623416 -0.548474 -1.028454\n H 3.018653 2.076224 0.118911\n H 5.563344 1.120480 0.139230\n H 6.282138 -1.624677 -0.754692\n H 5.940878 -2.059140 0.787276\n H 2.928944 -2.092744 -0.237747"
  },
  {
    "path": "test/qm7/1729.xyz",
    "content": "18\ncharge = 0\n C 1.068767 -0.042744 0.286160\n C 2.520708 0.153850 -0.133503\n C 3.240854 1.240865 0.695295\n C 3.819758 0.088600 1.526901\n N 3.441014 -0.851946 0.459790\n C 2.619158 0.212114 -1.625457\n C 2.835810 1.298689 -2.350603\n H 0.987067 -0.120139 1.374261\n H 0.661972 -0.958076 -0.154630\n H 0.449658 0.792858 -0.048896\n H 2.606750 1.961526 1.210938\n H 4.002531 1.766819 0.120792\n H 3.283669 -0.057304 2.472620\n H 4.891705 0.116734 1.737263\n H 2.990117 -1.703740 0.773140\n H 2.477989 -0.746757 -2.122734\n H 2.986100 2.271059 -1.892027\n H 2.873072 1.258705 -3.432900"
  },
  {
    "path": "test/qm7/1730.xyz",
    "content": "16\ncharge = 0\n C 1.158945 -0.012254 0.390689\n C 2.618928 0.103604 -0.033277\n C 3.383057 1.211574 0.740838\n C 3.901525 0.084471 1.643613\n N 3.513961 -0.886846 0.609889\n C 2.721069 0.141973 -1.487442\n C 2.788254 0.191526 -2.685528\n H 1.080556 -0.004155 1.480934\n H 0.726181 -0.941884 0.013200\n H 0.571940 0.818639 -0.006501\n H 2.766982 1.987158 1.194283\n H 4.167110 1.664472 0.136794\n H 3.338809 0.003878 2.581608\n H 4.968641 0.086534 1.876889\n H 3.050768 -1.728454 0.931217\n H 2.861275 0.228675 -3.746596"
  },
  {
    "path": "test/qm7/1731.xyz",
    "content": "18\ncharge = 0\n C 1.000731 -0.043931 0.692178\n C 2.284812 0.179355 -0.078600\n C 3.285527 1.133670 0.599705\n C 4.055869 -0.126987 1.026196\n N 3.283061 -0.904908 0.032946\n C 5.535882 -0.194748 0.865119\n C 6.352794 0.846658 0.810785\n H 0.355707 0.837668 0.637141\n H 1.201767 -0.249561 1.747985\n H 0.442197 -0.889554 0.280110\n H 2.048842 0.418456 -1.120962\n H 2.892426 1.770366 1.392152\n H 3.845385 1.738666 -0.113516\n H 3.808146 -0.404729 2.062564\n H 2.914070 -1.787608 0.367103\n H 5.944711 -1.202161 0.806535\n H 5.981771 1.865425 0.862845\n H 7.424822 0.721012 0.714436"
  },
  {
    "path": "test/qm7/1732.xyz",
    "content": "16\ncharge = 0\n C 0.911139 -0.034579 0.584910\n C 2.145935 0.136628 -0.275072\n C 3.145117 1.193837 0.231047\n C 3.964149 0.007755 0.789339\n N 3.193502 -0.888187 -0.092749\n C 5.404351 0.010238 0.608050\n C 6.597342 0.030299 0.471864\n H 0.230098 0.811978 0.459904\n H 1.168810 -0.105952 1.646031\n H 0.366643 -0.941225 0.305390\n H 1.850613 0.243829 -1.323729\n H 2.779880 1.918181 0.958322\n H 3.670745 1.705947 -0.573112\n H 3.751555 -0.140981 1.856826\n H 2.893156 -1.758039 0.330817\n H 7.653475 0.043079 0.341662"
  },
  {
    "path": "test/qm7/1733.xyz",
    "content": "15\ncharge = 0\n C 1.006330 -0.012023 0.354381\n C 2.464748 0.118874 -0.062783\n C 3.240594 1.219891 0.706757\n C 3.807668 0.076586 1.560913\n N 3.378355 -0.875300 0.524872\n C 2.555085 0.193200 -1.524412\n N 2.610203 0.272975 -2.670295\n H 0.933648 -0.021276 1.444330\n H 0.577275 -0.937872 -0.035631\n H 0.414559 0.822764 -0.027062\n H 2.624934 1.969184 1.201677\n H 3.994346 1.706385 0.090651\n H 3.290481 -0.030540 2.521319\n H 4.884361 0.082166 1.740939\n H 2.936921 -1.730595 0.838834"
  },
  {
    "path": "test/qm7/1734.xyz",
    "content": "17\ncharge = 0\n C 0.877834 0.100487 -0.281319\n C 2.373749 0.088204 -0.357033\n C 3.169277 -0.819767 -1.201676\n C 2.600715 -1.865857 -2.110561\n N 2.987488 0.585624 -1.598618\n C 4.119158 1.410306 -1.419372\n N 4.433243 2.374642 -2.161845\n H 0.529886 -0.573651 0.505880\n H 0.427553 -0.206050 -1.224789\n H 0.517207 1.105181 -0.048672\n H 2.872640 0.407120 0.558167\n H 4.156106 -1.057749 -0.804537\n H 1.624847 -1.572621 -2.495979\n H 2.494459 -2.815772 -1.579917\n H 3.263019 -2.028606 -2.964057\n H 4.762713 1.175106 -0.559237\n H 3.742807 2.464783 -2.910035"
  },
  {
    "path": "test/qm7/1735.xyz",
    "content": "15\ncharge = 0\n C 1.080276 -0.047694 0.561514\n C 2.420922 0.114819 -0.120980\n C 3.341122 1.184918 0.500011\n C 4.082904 0.007800 1.170027\n N 3.434913 -0.905030 0.222926\n C 5.540992 0.019022 1.135135\n N 6.690362 0.048160 1.120680\n H 0.422993 0.794232 0.328182\n H 1.186815 -0.101142 1.649306\n H 0.581990 -0.960347 0.222789\n H 2.278474 0.203254 -1.201965\n H 2.881411 1.907681 1.172113\n H 3.960616 1.698610 -0.232704\n H 3.778445 -0.122880 2.216077\n H 3.086648 -1.769224 0.619288"
  },
  {
    "path": "test/qm7/1736.xyz",
    "content": "17\ncharge = 0\n C 0.767232 0.288310 0.250114\n C 2.236017 -0.023717 0.105018\n C 3.254348 0.948406 0.740748\n C 3.893232 -0.266617 1.438876\n N 2.762842 -1.068792 0.993180\n C 2.749365 -2.414236 0.794132\n N 3.539639 -3.292138 1.266305\n H 0.502608 1.157686 -0.357886\n H 0.521463 0.502714 1.292692\n H 0.149288 -0.550094 -0.080743\n H 2.475693 -0.230997 -0.946719\n H 2.787762 1.648291 1.434504\n H 3.892307 1.495860 0.049675\n H 4.013500 -0.205986 2.523685\n H 4.844162 -0.588754 0.995481\n H 1.921846 -2.742508 0.159033\n H 4.265105 -2.864529 1.843207"
  },
  {
    "path": "test/qm7/1737.xyz",
    "content": "17\ncharge = 0\n C 0.937885 -0.024743 0.312286\n C 2.427316 -0.187282 0.358201\n C 3.208437 -0.890723 -0.673211\n C 2.605245 -1.526565 -1.889262\n N 3.331244 0.582181 -0.533622\n N 2.615950 1.267212 -1.542363\n C 3.171788 2.356634 -1.853323\n H 0.466700 -0.835081 0.874727\n H 0.544452 -0.029214 -0.701354\n H 0.643412 0.919286 0.778298\n H 2.831508 -0.206525 1.367191\n H 4.124974 -1.371541 -0.340675\n H 1.678655 -1.049178 -2.198748\n H 2.405023 -2.581806 -1.685832\n H 3.301614 -1.475715 -2.730415\n H 2.703191 2.964828 -2.622478\n H 4.094619 2.696153 -1.378032"
  },
  {
    "path": "test/qm7/1738.xyz",
    "content": "17\ncharge = 0\n C 0.978308 0.468962 -0.013681\n C 2.419935 0.194928 -0.378045\n C 3.471405 1.023082 0.397124\n C 3.796177 -0.243989 1.208159\n N 3.004965 -0.999019 0.241341\n N 2.310751 -2.107068 0.460435\n C 2.656420 -2.887875 1.407840\n H 0.665453 1.431389 -0.427123\n H 0.842735 0.500076 1.070893\n H 0.324756 -0.307702 -0.413841\n H 2.540566 0.200865 -1.466512\n H 3.070854 1.860318 0.967032\n H 4.300628 1.366492 -0.219721\n H 3.355487 -0.261337 2.215464\n H 4.846792 -0.538259 1.280452\n H 2.090246 -3.802235 1.535505\n H 3.499031 -2.693028 2.073896"
  },
  {
    "path": "test/qm7/1739.xyz",
    "content": "18\ncharge = 0\n C 0.953519 0.245113 0.218490\n C 2.441381 0.033242 -0.027108\n C 2.810924 -1.424289 -0.359423\n C 2.954802 -1.461140 -1.882172\n N 3.403465 -0.119622 -2.291532\n C 2.303081 0.811131 -2.501130\n C 3.019652 0.798316 -1.212142\n H 0.639696 -0.261200 1.135010\n H 0.344956 -0.151063 -0.598142\n H 0.716304 1.306564 0.324053\n H 2.974725 0.351132 0.873221\n H 2.076729 -2.142249 0.014836\n H 3.771906 -1.671669 0.098865\n H 2.007923 -1.717404 -2.370561\n H 3.694087 -2.197110 -2.204970\n H 1.296683 0.403343 -2.534626\n H 2.492691 1.600890 -3.221530\n H 3.729364 1.592826 -1.001048"
  },
  {
    "path": "test/qm7/1740.xyz",
    "content": "16\ncharge = 0\n C 1.124254 0.176951 0.656909\n C 2.244071 0.044747 -0.042358\n C 2.808328 -1.223942 -0.628617\n C 4.320632 -0.954452 -0.643437\n N 4.525581 0.500229 -0.655902\n C 3.773841 1.175844 -1.693538\n C 3.232433 1.110609 -0.311839\n H 0.478854 -0.670355 0.857896\n H 0.814865 1.139000 1.049956\n H 2.417015 -1.381712 -1.638509\n H 2.543572 -2.105367 -0.043834\n H 4.835565 -1.409581 -1.492501\n H 4.783475 -1.334098 0.270765\n H 3.283605 0.585014 -2.462221\n H 4.211901 2.104700 -2.042191\n H 3.247788 1.992802 0.318432"
  },
  {
    "path": "test/qm7/1741.xyz",
    "content": "16\ncharge = 0\n C 0.897826 -0.074391 -0.093068\n C 2.352628 0.159488 0.097793\n C 3.055025 1.268451 -0.127020\n C 4.497366 1.076531 0.240595\n N 4.622234 -0.326081 0.663467\n C 4.334133 -1.294143 -0.380428\n C 3.275395 -0.903602 0.579742\n H 0.389323 0.826087 -0.439546\n H 0.428825 -0.391619 0.844122\n H 0.718787 -0.873900 -0.819319\n H 2.657229 2.191833 -0.532207\n H 4.797802 1.727863 1.070003\n H 5.185946 1.282440 -0.586990\n H 4.854539 -2.240473 -0.271692\n H 4.218122 -0.937233 -1.401131\n H 2.962410 -1.581952 1.369079"
  },
  {
    "path": "test/qm7/1742.xyz",
    "content": "20\ncharge = 0\n C 0.998607 -0.008649 -0.075747\n C 2.512540 0.057004 -0.129768\n C 3.122492 1.264577 0.613327\n C 4.267638 0.680083 1.450726\n N 4.524897 -0.603031 0.818087\n C 3.216619 -1.150253 0.498992\n C 3.310512 -2.366661 -0.395074\n H 0.548572 0.866092 -0.552024\n H 0.644802 -0.042015 0.959296\n H 0.615202 -0.894978 -0.588925\n H 2.827575 0.096887 -1.178315\n H 2.382614 1.756995 1.248926\n H 3.488094 2.011764 -0.093030\n H 3.943438 0.575428 2.499362\n H 5.163915 1.305078 1.444226\n H 5.070304 -1.222660 1.403821\n H 2.657711 -1.423439 1.416568\n H 3.858566 -2.120007 -1.307720\n H 2.317002 -2.730212 -0.669117\n H 3.833698 -3.187302 0.103490"
  },
  {
    "path": "test/qm7/1743.xyz",
    "content": "20\ncharge = 0\n C 1.007504 -0.074018 0.096432\n C 2.517588 -0.066475 0.089738\n C 3.269529 1.007984 0.901772\n C 4.316816 -0.046975 1.302300\n N 5.530650 0.074367 0.523834\n C 3.278160 -1.141172 0.896848\n C 3.735635 -2.405072 0.211844\n H 0.600510 0.801850 -0.417141\n H 0.624281 -0.065830 1.121517\n H 0.608971 -0.962778 -0.401575\n H 2.878110 -0.069112 -0.946196\n H 2.681784 1.344518 1.759618\n H 3.650430 1.884407 0.373052\n H 4.601393 -0.058664 2.357531\n H 5.327621 0.155001 -0.465512\n H 6.124034 -0.738241 0.641992\n H 2.685353 -1.392162 1.784848\n H 4.368080 -2.183218 -0.652674\n H 2.883368 -2.988932 -0.147278\n H 4.309282 -3.046367 0.888062"
  },
  {
    "path": "test/qm7/1744.xyz",
    "content": "13\ncharge = 0\n C 0.955826 -0.020851 -0.196519\n C 2.273332 -0.104243 -0.001091\n C 3.117217 -1.267093 0.213623\n C 4.378860 -0.830977 0.359120\n N 4.444814 0.549586 0.257139\n C 3.183840 1.083117 0.033483\n N 2.830848 2.294335 -0.114819\n H 0.330303 -0.905101 -0.214743\n H 0.490761 0.946692 -0.341216\n H 2.789486 -2.293451 0.249519\n H 5.279784 -1.400950 0.534155\n H 5.283721 1.093341 0.333435\n H 3.620107 2.933896 -0.053397"
  },
  {
    "path": "test/qm7/1745.xyz",
    "content": "15\ncharge = 0\n C 1.145366 -0.109882 0.153623\n C 2.460031 -0.019440 0.019140\n C 3.318591 1.211649 -0.040243\n C 4.591167 0.723948 -0.737412\n N 4.606423 -0.687550 -0.408268\n C 3.353413 -1.196409 -0.146167\n N 2.969764 -2.404991 -0.041130\n H 0.517213 0.769065 0.243005\n H 0.677196 -1.087117 0.178238\n H 3.560265 1.542017 0.975211\n H 2.844654 2.044798 -0.559285\n H 5.489665 1.224061 -0.369527\n H 4.528559 0.889524 -1.821220\n H 5.313998 -1.290359 -0.792905\n H 3.729286 -3.060804 -0.211968"
  },
  {
    "path": "test/qm7/1746.xyz",
    "content": "13\ncharge = 0\n C 0.970712 -0.019700 -0.082448\n C 2.448685 0.016033 -0.082513\n C 3.306292 1.046002 -0.080554\n C 4.658779 0.461241 -0.081832\n N 4.681101 -0.822153 -0.084371\n C 3.309128 -1.201205 -0.085000\n N 2.871993 -2.386402 -0.087306\n H 0.546174 0.984385 -0.080453\n H 0.600889 -0.563423 0.790867\n H 0.600728 -0.560019 -0.957805\n H 3.078058 2.102934 -0.078444\n H 5.579156 1.038930 -0.080773\n H 3.662915 -3.033725 -0.088657"
  },
  {
    "path": "test/qm7/1747.xyz",
    "content": "15\ncharge = 0\n C 0.991803 -0.044786 0.048058\n C 2.469151 -0.133369 -0.008978\n C 3.258971 -1.204829 -0.096397\n C 4.698755 -0.807277 -0.125088\n N 4.611115 0.625088 -0.042354\n C 3.318365 1.079257 0.028474\n N 2.852886 2.264412 0.110755\n H 0.529866 -1.031962 0.009434\n H 0.616191 0.560765 -0.780467\n H 0.677681 0.463775 0.962895\n H 2.939784 -2.237810 -0.142560\n H 5.193668 -1.142207 -1.047550\n H 5.255941 -1.240347 0.717555\n H 5.408849 1.232194 -0.036796\n H 3.592656 2.963678 0.123529"
  },
  {
    "path": "test/qm7/1748.xyz",
    "content": "19\ncharge = 0\n C 0.786338 0.139870 -0.207640\n C 2.275089 0.086642 -0.004395\n C 2.713086 0.114391 1.433603\n C 3.116860 -0.723181 -0.976809\n N 2.610293 -1.503870 -2.063956\n C 3.148540 0.764490 -1.047409\n N 4.351263 1.491739 -0.778075\n H 0.288714 -0.714147 0.264723\n H 0.520627 0.129828 -1.266462\n H 0.364688 1.049153 0.231848\n H 2.290156 -0.729935 1.986746\n H 2.383557 1.032019 1.933074\n H 3.799404 0.061453 1.528021\n H 4.000883 -1.165357 -0.517720\n H 2.163482 -0.933044 -2.766555\n H 1.948419 -2.203777 -1.754724\n H 2.581705 1.182168 -1.879314\n H 5.080000 0.898837 -0.408594\n H 4.199704 2.252202 -0.128262"
  },
  {
    "path": "test/qm7/1749.xyz",
    "content": "15\ncharge = 0\n C 0.960773 -0.071376 -0.047311\n C 2.479958 -0.108836 0.058991\n C 3.135825 -1.336522 -0.509118\n C 4.027782 -0.962790 -1.424148\n N 4.076522 0.425502 -1.542562\n C 3.136977 1.022758 -0.723248\n N 2.827699 2.247243 -0.601138\n H 0.510752 -0.851231 0.570957\n H 0.643181 -0.228002 -1.080448\n H 0.591596 0.900896 0.282030\n H 2.758259 0.020497 1.112786\n H 2.921980 -2.350597 -0.208998\n H 4.685075 -1.573249 -2.027194\n H 4.576787 0.915545 -2.261867\n H 3.378134 2.845353 -1.214242"
  },
  {
    "path": "test/qm7/1750.xyz",
    "content": "19\ncharge = 0\n C 0.906702 0.081353 -0.043137\n C 2.416256 0.084939 -0.027590\n C 3.170365 1.128933 0.824116\n C 4.210304 0.057094 1.196604\n N 5.416068 0.162503 0.402564\n C 3.170729 -1.013730 0.764026\n N 3.676813 -2.216117 0.156968\n H 0.504575 0.967476 -0.542480\n H 0.508327 0.066785 0.976174\n H 0.515350 -0.796347 -0.566617\n H 2.796348 0.103716 -1.056717\n H 2.581463 1.444715 1.688632\n H 3.557910 2.017702 0.322351\n H 4.504747 0.011158 2.247907\n H 5.205503 0.348078 -0.570927\n H 5.942719 -0.702663 0.443492\n H 2.573503 -1.298184 1.637502\n H 4.094796 -2.019545 -0.744133\n H 2.943509 -2.896965 0.008475"
  },
  {
    "path": "test/qm7/1751.xyz",
    "content": "17\ncharge = 0\n C 0.880960 0.013018 -0.023837\n C 2.393306 0.036917 0.029337\n C 3.016976 1.187410 0.819664\n C 4.368810 0.631386 1.256448\n N 4.068447 -0.774567 1.422444\n C 3.002541 -1.196789 0.668137\n N 2.551592 -2.370852 0.483442\n H 0.493120 0.884083 -0.557626\n H 0.460467 0.014237 0.985186\n H 0.536233 -0.891325 -0.526273\n H 2.786276 0.059232 -0.996400\n H 2.404964 1.396736 1.702328\n H 3.107193 2.109438 0.244343\n H 4.726928 1.073825 2.189095\n H 5.134164 0.800849 0.485815\n H 4.772255 -1.429070 1.718693\n H 3.105448 -3.071760 0.972913"
  },
  {
    "path": "test/qm7/1752.xyz",
    "content": "14\ncharge = 0\n C 0.980015 0.068812 -0.043837\n C 2.475140 0.089327 -0.109168\n C 3.193397 1.277925 -0.128434\n C 4.578832 1.237501 -0.189622\n N 5.284009 0.113809 -0.232123\n C 4.596018 -1.024100 -0.213656\n C 3.214168 -1.089211 -0.153713\n H 0.568382 1.078265 -0.014944\n H 0.636191 -0.464805 0.846053\n H 0.559154 -0.445893 -0.911493\n H 2.680011 2.232843 -0.096079\n H 5.149521 2.162719 -0.205129\n H 5.182814 -1.938533 -0.248804\n H 2.717558 -2.053760 -0.141851"
  },
  {
    "path": "test/qm7/1753.xyz",
    "content": "16\ncharge = 0\n C 0.999909 -0.011419 0.077962\n N 2.437840 -0.031986 0.084762\n C 3.247972 1.061958 0.087584\n C 4.551362 0.630284 0.094112\n C 4.536059 -0.786622 0.095293\n C 5.723604 -1.691790 0.101531\n C 3.210767 -1.157791 0.089606\n H 0.658617 1.022990 0.075436\n H 0.595938 -0.506279 0.964774\n H 0.604285 -0.507867 -0.811722\n H 2.832229 2.057396 0.084698\n H 5.427509 1.261294 0.097616\n H 6.648187 -1.111968 0.106268\n H 5.748532 -2.339570 -0.779225\n H 5.739379 -2.339392 0.982622\n H 2.757412 -2.137639 0.088482"
  },
  {
    "path": "test/qm7/1754.xyz",
    "content": "20\ncharge = 0\n C 0.972279 0.101258 0.284271\n C 2.481556 0.047772 0.077243\n C 2.967314 -1.348716 -0.322291\n C 2.632397 -1.683328 -1.766942\n N 3.192094 -0.670197 -2.643282\n C 2.630558 0.642701 -2.381281\n C 2.965406 1.065567 -0.959940\n H 0.660104 -0.609021 1.054774\n H 0.418240 -0.139525 -0.625728\n H 0.658754 1.098905 0.603685\n H 2.948062 0.301404 1.036156\n H 2.536321 -2.103542 0.343374\n H 4.055256 -1.395243 -0.208241\n H 1.537261 -1.778519 -1.882286\n H 3.064517 -2.652526 -2.030825\n H 3.050131 -0.925982 -3.611319\n H 1.535327 0.666904 -2.528160\n H 3.061349 1.355837 -3.089492\n H 2.533040 2.050009 -0.753641\n H 4.053234 1.163950 -0.884166"
  },
  {
    "path": "test/qm7/1755.xyz",
    "content": "18\ncharge = 0\n C 1.075366 -0.054529 0.059343\n C 2.402728 -0.072970 0.008829\n C 3.204037 -1.340156 -0.028112\n C 4.170350 -1.322216 -1.209300\n N 4.991185 -0.129016 -1.144156\n C 4.202008 1.082029 -1.255099\n C 3.237095 1.170360 -0.075934\n H 0.497600 -0.971977 0.102535\n H 0.521972 0.878789 0.067283\n H 2.547884 -2.212000 -0.083792\n H 3.797159 -1.420078 0.890935\n H 3.583670 -1.379337 -2.144095\n H 4.820538 -2.200382 -1.174014\n H 5.705269 -0.152047 -1.859608\n H 3.616566 1.118936 -2.191685\n H 4.875101 1.943485 -1.252952\n H 2.604090 2.056421 -0.165096\n H 3.832580 1.269577 0.839699"
  },
  {
    "path": "test/qm7/1756.xyz",
    "content": "18\ncharge = 0\n C 0.908966 -0.060118 0.007260\n C 2.402581 -0.034583 0.030411\n C 3.105622 1.092789 -0.056500\n C 4.604199 1.137375 0.004775\n N 5.230970 -0.104954 0.421447\n C 4.581935 -1.254320 -0.182106\n C 3.098754 -1.360531 0.155045\n H 0.489116 0.944978 -0.060025\n H 0.512226 -0.537080 0.910570\n H 0.539132 -0.645797 -0.841446\n H 2.586655 2.040843 -0.183205\n H 4.925885 1.931242 0.686876\n H 5.002405 1.420856 -0.980650\n H 5.171050 -0.182635 1.430141\n H 5.113630 -2.161359 0.117855\n H 4.698807 -1.164485 -1.268197\n H 2.964355 -1.750595 1.173915\n H 2.613420 -2.091204 -0.504275"
  },
  {
    "path": "test/qm7/1757.xyz",
    "content": "18\ncharge = 0\n C 1.025375 0.005212 -0.068255\n C 2.511495 -0.006574 -0.124697\n C 3.307790 -1.072709 -0.167100\n C 4.765857 -0.717244 -0.131678\n N 5.343916 -1.157364 1.133689\n C 4.741231 0.805773 -0.408584\n C 3.310076 1.269378 -0.107509\n H 0.613801 -1.005035 -0.060379\n H 0.604423 0.541511 -0.925271\n H 0.672723 0.526794 0.828100\n H 2.969811 -2.102908 -0.148365\n H 5.324816 -1.236719 -0.918185\n H 4.862140 -0.716258 1.908794\n H 6.321090 -0.895998 1.192194\n H 4.967258 0.986519 -1.462806\n H 5.498144 1.331455 0.178129\n H 2.943982 1.990797 -0.845314\n H 3.214673 1.763991 0.867738"
  },
  {
    "path": "test/qm7/1758.xyz",
    "content": "16\ncharge = 0\n C 0.837320 0.109342 0.112745\n C 2.320428 0.025812 0.034897\n C 3.089221 -1.069193 -0.057884\n C 4.545267 -0.682218 -0.071090\n N 5.402787 -1.196346 -1.130499\n C 4.479939 0.817378 -0.038641\n C 3.203902 1.205840 0.047514\n H 0.378400 -0.878373 0.053478\n H 0.435894 0.723410 -0.699903\n H 0.518206 0.578039 1.049052\n H 2.744187 -2.095655 -0.091088\n H 4.986828 -1.005194 0.886268\n H 5.005802 -0.950794 -2.030571\n H 5.434713 -2.208165 -1.091223\n H 5.361724 1.442819 -0.066942\n H 2.848191 2.226989 0.119579"
  },
  {
    "path": "test/qm7/1759.xyz",
    "content": "20\ncharge = 0\n C 0.609522 -0.067496 -0.381610\n C 2.087045 -0.055194 -0.081357\n C 2.469867 -0.064749 1.380465\n C 2.043545 1.172152 2.152871\n N 2.559616 1.116335 3.513966\n C 2.982065 -0.803906 -1.023116\n C 2.982420 0.698075 -1.021251\n H 0.125351 -0.938551 0.071588\n H 0.431912 -0.111793 -1.458796\n H 0.109588 0.827915 -0.002649\n H 3.556072 -0.161690 1.474540\n H 2.037771 -0.954706 1.859107\n H 0.949120 1.279708 2.105286\n H 2.466868 2.057139 1.666526\n H 2.158769 0.326830 4.006974\n H 2.295188 1.945836 4.030423\n H 2.524648 -1.310281 -1.865243\n H 3.846060 -1.311808 -0.610838\n H 2.528038 1.207805 -1.862805\n H 3.848025 1.202899 -0.607960"
  },
  {
    "path": "test/qm7/1760.xyz",
    "content": "18\ncharge = 0\n C 0.901591 -0.032640 -0.125093\n C 2.426986 -0.070499 -0.056964\n C 2.978188 -1.354149 0.592275\n C 3.332426 -0.993203 2.052906\n N 4.520518 -1.608786 2.621153\n C 3.441065 0.504694 1.992060\n C 2.971102 0.998090 0.853271\n H 0.520375 -0.814737 -0.786981\n H 0.545134 0.929007 -0.503448\n H 0.464771 -0.181614 0.866207\n H 2.811822 0.050179 -1.076357\n H 3.903760 -1.651780 0.089533\n H 2.283084 -2.194629 0.518330\n H 2.504608 -1.259572 2.724483\n H 5.320113 -1.438934 2.020897\n H 4.405080 -2.612702 2.687721\n H 3.836047 1.078961 2.822139\n H 2.915031 2.053413 0.607570"
  },
  {
    "path": "test/qm7/1762.xyz",
    "content": "13\ncharge = 0\n C 1.072551 0.029624 -0.023207\n C 2.561708 0.102380 -0.091388\n C 3.249846 1.309803 -0.119018\n C 4.630156 1.253141 -0.182655\n N 5.297109 0.104972 -0.217118\n C 4.546059 -0.989124 -0.186220\n N 3.224374 -1.055247 -0.125684\n H 0.617482 1.019795 0.001272\n H 0.768648 -0.525383 0.867244\n H 0.688071 -0.519042 -0.886017\n H 2.726952 2.258004 -0.091838\n H 5.225420 2.162538 -0.207003\n H 5.074734 -1.938762 -0.213666"
  },
  {
    "path": "test/qm7/1763.xyz",
    "content": "15\ncharge = 0\n C 1.129255 0.001678 -0.016271\n N 2.563962 0.083392 -0.010384\n C 3.328492 1.190910 -0.009494\n C 4.637131 0.767089 -0.003074\n C 4.557808 -0.637327 -0.000439\n C 5.670328 -1.627037 0.006348\n N 3.290716 -1.035225 -0.004952\n H 0.717942 1.010158 -0.020110\n H 0.777880 -0.527968 0.870818\n H 0.785371 -0.531669 -0.904078\n H 2.893895 2.178357 -0.013416\n H 5.522858 1.381598 -0.000631\n H 6.636463 -1.121181 0.009456\n H 5.626520 -2.273538 -0.873169\n H 5.618970 -2.269946 0.888085"
  },
  {
    "path": "test/qm7/1764.xyz",
    "content": "15\ncharge = 0\n C 0.910756 -0.112373 0.257478\n C 2.204990 -0.086979 -0.059979\n C 2.975170 1.141188 -0.437837\n C 4.387283 1.088540 0.135154\n N 5.085182 -0.146420 -0.169704\n C 4.357340 -1.180314 -0.258330\n N 2.989413 -1.230737 -0.127241\n H 0.335821 0.802946 0.270455\n H 0.396348 -1.036051 0.497244\n H 2.441603 2.035062 -0.112031\n H 3.044943 1.178167 -1.531814\n H 4.353177 1.205089 1.226652\n H 4.977296 1.925257 -0.246699\n H 4.819775 -2.148115 -0.448653\n H 2.541705 -2.130351 -0.093694"
  },
  {
    "path": "test/qm7/1765.xyz",
    "content": "15\ncharge = 0\n C 0.985961 -0.196476 0.082950\n C 2.464539 -0.048432 0.003843\n C 3.128819 1.105185 -0.019237\n C 4.628244 1.151238 -0.100605\n N 5.276564 -0.153347 -0.151352\n C 4.559293 -1.193513 -0.124052\n N 3.188956 -1.238002 -0.049374\n H 0.505415 0.780110 0.120303\n H 0.694339 -0.758151 0.976855\n H 0.597989 -0.738124 -0.786351\n H 2.573509 2.035302 0.021739\n H 5.045172 1.702506 0.754163\n H 4.950284 1.722901 -0.982555\n H 5.038953 -2.171811 -0.161730\n H 2.715473 -2.121887 -0.033799"
  },
  {
    "path": "test/qm7/1766.xyz",
    "content": "17\ncharge = 0\n C 0.840460 0.026671 0.111022\n C 2.360960 0.052123 0.023293\n C 2.982506 0.131970 1.411592\n C 2.921750 -1.148929 -0.803723\n N 3.602966 -0.610476 -1.979212\n C 3.490487 0.655440 -1.895388\n N 2.819844 1.150022 -0.821814\n H 0.504759 -0.846599 0.676971\n H 0.400983 -0.021071 -0.887351\n H 0.456011 0.918559 0.615205\n H 2.698348 -0.739090 2.008329\n H 2.647790 1.025960 1.946584\n H 4.071739 0.160093 1.341457\n H 2.116852 -1.822219 -1.116986\n H 3.622611 -1.744394 -0.209066\n H 3.901076 1.340148 -2.632616\n H 2.657457 2.121702 -0.635697"
  },
  {
    "path": "test/qm7/1767.xyz",
    "content": "19\ncharge = 0\n C 0.835549 0.143720 -0.345958\n C 2.293706 0.006140 0.002209\n C 2.643108 0.145902 1.463444\n C 2.106141 -0.972456 2.339523\n N 2.507624 -0.762257 3.722155\n C 3.143210 -0.839631 -0.862556\n N 3.268449 0.618232 -0.901181\n H 0.227378 -0.610716 0.159186\n H 0.677466 0.029098 -1.421483\n H 0.459176 1.127359 -0.048193\n H 2.272848 1.104712 1.842625\n H 3.734729 0.181042 1.543880\n H 2.432736 -1.939291 1.922642\n H 1.011852 -0.974010 2.310913\n H 3.517444 -0.785993 3.801605\n H 2.148437 -1.498383 4.316637\n H 2.674363 -1.345416 -1.701419\n H 3.998690 -1.359033 -0.441848\n H 2.799306 0.982971 -1.723972"
  },
  {
    "path": "test/qm7/1768.xyz",
    "content": "15\ncharge = 0\n C 1.008926 -0.095332 -0.151268\n C 2.533832 -0.041773 -0.095408\n C 3.026821 1.212667 0.570628\n C 3.419639 1.178880 1.839781\n N 3.437516 -0.031108 2.528797\n C 3.391636 -1.180661 1.766327\n N 3.032965 -1.253371 0.556298\n H 0.614798 0.752553 -0.717982\n H 0.589499 -0.058347 0.856939\n H 0.682520 -1.021438 -0.630021\n H 2.898018 -0.068545 -1.129606\n H 3.049706 2.145093 0.020033\n H 3.761590 2.046213 2.390078\n H 3.933757 -0.075298 3.401534\n H 3.715967 -2.081922 2.286059"
  },
  {
    "path": "test/qm7/1769.xyz",
    "content": "19\ncharge = 0\n C 0.997927 -0.007097 0.368304\n C 2.436624 0.177318 -0.091887\n C 3.144204 1.347045 0.623835\n C 4.438011 0.761111 1.198678\n N 5.541591 0.936804 0.265609\n C 4.024572 -0.693770 1.422117\n N 3.299195 -0.975601 0.195319\n H 0.401180 0.883786 0.152799\n H 0.953337 -0.188671 1.446567\n H 0.525585 -0.852045 -0.141458\n H 2.428538 0.343442 -1.175368\n H 2.511845 1.719469 1.434206\n H 3.360935 2.183929 -0.040477\n H 4.711041 1.250470 2.136807\n H 5.363071 0.370695 -0.558190\n H 6.399217 0.583985 0.674454\n H 3.411362 -0.774115 2.336629\n H 4.883752 -1.361551 1.533017\n H 2.786323 -1.846114 0.220840"
  },
  {
    "path": "test/qm7/1770.xyz",
    "content": "17\ncharge = 0\n C 0.877267 -0.043846 -0.184961\n C 2.361881 -0.127743 0.141234\n C 3.143084 1.098809 -0.323468\n C 3.413637 1.034670 -1.821198\n N 4.078990 -0.185749 -2.227359\n C 3.817829 -1.214516 -1.527265\n N 2.981013 -1.297850 -0.454647\n H 0.417299 0.795159 0.344111\n H 0.359816 -0.958593 0.114101\n H 0.718682 0.093392 -1.256825\n H 2.467502 -0.215075 1.228892\n H 4.101975 1.130133 0.202808\n H 2.594766 2.007501 -0.061859\n H 4.032072 1.884196 -2.123938\n H 2.473436 1.134345 -2.381151\n H 4.291869 -2.161299 -1.789505\n H 2.927172 -2.173953 0.032149"
  },
  {
    "path": "test/qm7/1771.xyz",
    "content": "15\ncharge = 0\n C 0.961468 -0.115371 0.021775\n C 2.445149 -0.053805 0.028210\n C 3.291222 1.032054 0.032613\n C 4.628334 0.547985 0.038044\n N 5.761674 1.329937 0.043435\n C 4.556620 -0.825358 0.036786\n N 3.218982 -1.167070 0.030774\n H 0.549057 0.893668 0.020642\n H 0.567535 -0.632212 0.903164\n H 0.575153 -0.631081 -0.863640\n H 2.981547 2.066863 0.031989\n H 5.689807 2.325987 0.044168\n H 6.673348 0.921287 0.047444\n H 5.331110 -1.574529 0.039597\n H 2.871285 -2.107333 0.028610"
  },
  {
    "path": "test/qm7/1772.xyz",
    "content": "16\ncharge = 0\n C 0.927756 0.000774 -0.006498\n C 2.407465 0.129323 -0.010603\n C 3.228363 1.235609 -0.008937\n C 2.813928 2.667799 -0.002233\n C 4.569141 0.758063 -0.014898\n C 4.526868 -0.608918 -0.019955\n N 3.213924 -0.977807 -0.017298\n H 0.461316 0.985591 -0.001534\n H 0.564673 -0.536423 0.876196\n H 0.559234 -0.530085 -0.890769\n H 1.727873 2.776002 0.001819\n H 3.190939 3.198541 -0.881554\n H 3.196849 3.191996 0.878457\n H 5.464283 1.361774 -0.015375\n H 5.316894 -1.342545 -0.025179\n H 2.881185 -1.924404 -0.019858"
  },
  {
    "path": "test/qm7/1773.xyz",
    "content": "15\ncharge = 0\n C 0.979304 0.012968 -0.038810\n C 2.469887 0.023293 -0.042825\n C 3.288621 1.130848 -0.041807\n N 2.978117 2.470574 -0.037122\n N 4.584894 0.708181 -0.046581\n C 4.626332 -0.670094 -0.050749\n C 3.336555 -1.110468 -0.048514\n H 0.563837 1.024402 -0.035258\n H 0.575391 -0.496716 0.841901\n H 0.570669 -0.492427 -0.919808\n H 2.021748 2.758880 -0.032449\n H 3.684061 3.177410 -0.036019\n H 5.388051 1.308396 -0.047036\n H 5.564314 -1.199326 -0.054898\n H 3.026131 -2.144730 -0.050715"
  },
  {
    "path": "test/qm7/1774.xyz",
    "content": "15\ncharge = 0\n C 0.979041 0.128691 0.002463\n N 2.414789 0.059750 -0.001677\n N 3.133937 1.187982 -0.007023\n C 4.394259 0.788115 -0.009759\n C 4.490529 -0.611004 -0.006162\n C 3.184690 -1.053550 -0.000950\n C 2.615101 -2.424186 0.004604\n H 0.707103 1.181444 0.000651\n H 0.564076 -0.348398 0.893908\n H 0.558721 -0.352835 -0.884078\n H 5.186676 1.521824 -0.014212\n H 5.379193 -1.221481 -0.007176\n H 3.419569 -3.159162 0.004056\n H 1.991109 -2.610850 -0.874860\n H 1.996716 -2.606031 0.889024"
  },
  {
    "path": "test/qm7/1775.xyz",
    "content": "15\ncharge = 0\n C 1.028389 0.083968 0.090280\n C 2.523205 0.045806 0.035038\n C 3.276276 -0.685485 -1.030973\n C 2.598083 -1.382987 -2.089411\n N 2.053768 -1.966569 -2.917908\n N 3.191203 0.764860 -1.018216\n C 4.415867 1.457660 -0.683239\n H 0.641862 -0.763600 0.660865\n H 0.603765 0.049576 -0.913517\n H 0.691880 1.003512 0.574870\n H 3.032762 0.033328 0.999616\n H 4.219182 -1.141907 -0.736768\n H 5.027971 1.565741 -1.580387\n H 5.007631 0.938953 0.086635\n H 4.167565 2.455054 -0.315495"
  },
  {
    "path": "test/qm7/1776.xyz",
    "content": "19\ncharge = 0\n C 0.954599 0.051952 0.062724\n C 2.446878 -0.099622 0.024647\n C 3.200141 -0.943101 -0.938692\n C 2.581362 -1.741469 -2.046647\n N 3.483087 -1.750294 -3.190136\n N 3.181532 0.503694 -1.069715\n C 4.400614 1.199092 -0.725496\n H 0.497449 -0.738790 0.663827\n H 0.525261 0.018522 -0.938205\n H 0.681585 1.011853 0.509566\n H 2.925368 -0.017381 1.002014\n H 4.131443 -1.367819 -0.562636\n H 1.584892 -1.339986 -2.273685\n H 2.445256 -2.773396 -1.705751\n H 3.585809 -0.802023 -3.533576\n H 3.094132 -2.297719 -3.947646\n H 5.067557 1.221456 -1.590601\n H 4.941358 0.728901 0.111124\n H 4.167976 2.230139 -0.447705"
  },
  {
    "path": "test/qm7/1777.xyz",
    "content": "17\ncharge = 0\n C 1.139261 0.045596 0.279371\n C 2.569164 -0.010961 -0.209123\n C 2.931750 -1.241525 -1.039543\n C 3.943093 -0.636245 -1.964550\n N 3.900049 0.637202 -1.987429\n N 2.909415 1.074491 -1.137477\n C 3.185556 2.363389 -0.560289\n H 0.930532 -0.794220 0.946325\n H 0.446814 0.000422 -0.564059\n H 0.940919 0.963881 0.836408\n H 3.255265 0.046299 0.656554\n H 2.064507 -1.603377 -1.609572\n H 3.308283 -2.074789 -0.444983\n H 4.608528 -1.171375 -2.630052\n H 3.471189 3.051087 -1.355229\n H 3.998563 2.326238 0.182782\n H 2.287213 2.747967 -0.074513"
  },
  {
    "path": "test/qm7/1778.xyz",
    "content": "13\ncharge = 0\n C 0.946649 0.044086 0.095509\n C 2.439119 0.074471 0.062173\n C 3.174744 1.238451 -0.005345\n C 4.559194 1.130961 -0.030236\n N 5.209141 -0.022340 0.007113\n N 4.516857 -1.143979 0.071819\n C 3.195457 -1.099646 0.098167\n H 0.528134 1.050422 0.059730\n H 0.586566 -0.443472 1.005148\n H 0.548929 -0.521563 -0.751057\n H 2.695245 2.211052 -0.038312\n H 5.189437 2.013194 -0.082968\n H 2.707318 -2.069547 0.151751"
  },
  {
    "path": "test/qm7/1779.xyz",
    "content": "15\ncharge = 0\n C 0.924010 -0.011544 -0.166335\n C 2.413672 -0.003208 -0.106643\n C 3.229622 1.098699 -0.179643\n N 4.525380 0.681472 -0.086176\n N 5.602277 1.554889 -0.128665\n C 4.563332 -0.676291 0.046160\n C 3.269093 -1.128976 0.037060\n H 0.530510 0.999849 -0.283888\n H 0.486721 -0.432882 0.743528\n H 0.558013 -0.608599 -1.006648\n H 3.007493 2.147893 -0.289777\n H 6.137425 1.476366 0.728067\n H 6.201429 1.317728 -0.910550\n H 5.502963 -1.198905 0.134792\n H 2.963362 -2.161090 0.124407"
  },
  {
    "path": "test/qm7/1780.xyz",
    "content": "13\ncharge = 0\n C 0.927718 -0.015370 -0.066128\n C 2.257259 0.090021 -0.064021\n C 3.014945 1.382341 -0.075801\n C 4.491073 1.156705 -0.069322\n N 5.101835 0.044849 -0.056027\n N 4.360427 -1.157155 -0.045631\n C 3.085610 -1.106108 -0.049476\n H 0.279384 0.853880 -0.076796\n H 0.450733 -0.989242 -0.057080\n H 2.754461 2.006482 0.787748\n H 2.759261 1.987766 -0.953994\n H 5.130038 2.039570 -0.076719\n H 2.575936 -2.069551 -0.040843"
  },
  {
    "path": "test/qm7/1781.xyz",
    "content": "15\ncharge = 0\n C 0.912243 -0.126090 -0.320205\n C 2.222185 -0.020793 -0.088022\n C 2.923306 1.281265 0.177225\n C 4.353638 1.178076 -0.319285\n N 4.970433 0.018099 0.288318\n N 4.354246 -1.175681 0.157361\n C 3.084430 -1.192635 -0.033386\n H 0.269961 0.746422 -0.361183\n H 0.446517 -1.093810 -0.471585\n H 2.936137 1.470278 1.256416\n H 2.402429 2.113967 -0.299438\n H 4.936438 2.061202 -0.050223\n H 4.350279 1.087087 -1.417361\n H 5.958233 -0.084637 0.120336\n H 2.635035 -2.178251 -0.114968"
  },
  {
    "path": "test/qm7/1782.xyz",
    "content": "15\ncharge = 0\n C 1.031732 -0.003127 0.063277\n C 2.516730 0.033589 0.060441\n C 3.245330 1.152370 0.066892\n C 4.690955 1.093225 0.063387\n N 5.335193 -0.018007 0.054621\n N 4.640899 -1.151131 0.048511\n C 3.197907 -1.304453 0.049184\n H 0.603640 0.999733 0.071400\n H 0.656672 -0.548518 0.937826\n H 0.653027 -0.535843 -0.817497\n H 2.757528 2.121680 0.074887\n H 5.292183 1.993903 0.068300\n H 5.216107 -1.971895 0.041508\n H 2.867567 -1.891608 0.924291\n H 2.865052 -1.878110 -0.833928"
  },
  {
    "path": "test/qm7/1783.xyz",
    "content": "15\ncharge = 0\n C 1.090493 0.061884 0.022296\n C 2.571715 -0.008880 -0.020312\n C 3.358939 -1.086075 -0.038580\n C 4.776285 -0.683668 -0.081300\n N 5.852138 -1.369761 -0.109545\n N 4.752080 0.685511 -0.086390\n C 3.426804 1.225625 -0.050264\n H 0.645870 -0.933393 0.039214\n H 0.697314 0.598361 -0.847196\n H 0.748170 0.605482 0.908712\n H 3.039022 -2.119531 -0.024980\n H 5.633743 -2.360633 -0.099051\n H 5.595183 1.227655 -0.113023\n H 3.193091 1.842859 -0.930263\n H 3.244274 1.850274 0.836583"
  },
  {
    "path": "test/qm7/1784.xyz",
    "content": "13\ncharge = 0\n C 0.950664 0.025135 -0.095960\n C 2.427387 -0.093711 -0.096798\n C 3.217284 -1.173843 -0.096726\n C 4.613707 -0.683753 -0.097828\n N 5.706722 -1.322159 -0.098167\n N 4.602853 0.742440 -0.098560\n C 3.365091 1.061781 -0.097963\n H 0.467095 -0.951741 -0.095136\n H 0.604360 0.580052 -0.973717\n H 0.605432 0.581003 0.781616\n H 2.928466 -2.215687 -0.096014\n H 5.521398 -2.325747 -0.097541\n H 3.047733 2.102230 -0.098306"
  },
  {
    "path": "test/qm7/1785.xyz",
    "content": "15\ncharge = 0\n C 0.941990 0.047099 0.010487\n C 2.431838 0.140645 0.005357\n C 3.095422 1.297696 -0.007825\n C 4.590513 1.366452 -0.012758\n N 5.148887 0.023399 -0.001005\n N 4.483941 -1.123017 0.011997\n C 3.200581 -1.096910 0.015278\n H 0.477959 1.034194 0.002164\n H 0.589272 -0.491895 0.895422\n H 0.584302 -0.509046 -0.861750\n H 2.562756 2.243580 -0.015563\n H 4.949220 1.937026 0.859699\n H 4.944224 1.919604 -0.898383\n H 6.144681 -0.091101 -0.002689\n H 2.703204 -2.060226 0.026060"
  },
  {
    "path": "test/qm7/1786.xyz",
    "content": "15\ncharge = 0\n C 0.916764 -0.067705 -0.003418\n C 2.449277 -0.068207 0.007436\n C 2.988004 -0.065783 1.442178\n C 3.020882 1.043203 -0.813032\n N 3.714015 0.644346 -1.805625\n N 3.713519 -0.788257 -1.803007\n C 3.020109 -1.183002 -0.808965\n H 0.535384 0.816695 0.511752\n H 0.534776 -0.950021 0.514864\n H 0.526811 -0.069370 -1.022652\n H 2.634919 0.818672 1.977044\n H 4.079193 -0.066133 1.456688\n H 2.634314 -0.948043 1.980262\n H 2.883977 2.102427 -0.618283\n H 2.882466 -2.241411 -0.610344"
  },
  {
    "path": "test/qm7/1787.xyz",
    "content": "17\ncharge = 0\n C 0.980046 0.085245 0.071456\n C 2.510656 0.034689 0.042639\n C 3.027312 0.202031 -1.377263\n C 3.038773 -1.228001 0.740081\n N 3.133796 -0.790847 2.130745\n N 3.389013 0.564857 2.146442\n C 3.056069 1.052691 1.018607\n H 0.558052 -0.681635 -0.584735\n H 0.616635 1.057540 -0.270833\n H 0.606592 -0.082477 1.083872\n H 2.667798 -0.606524 -2.020209\n H 4.119241 0.200628 -1.406447\n H 2.678019 1.143808 -1.808868\n H 4.025262 -1.496536 0.333969\n H 2.368784 -2.084161 0.637992\n H 3.798257 -1.281446 2.710347\n H 3.098695 2.122638 0.849014"
  },
  {
    "path": "test/qm7/1788.xyz",
    "content": "15\ncharge = 0\n C 0.830386 0.002381 -0.256522\n C 2.305753 0.042287 0.137952\n C 3.039076 1.279076 -0.371270\n C 3.289928 1.095628 -1.833120\n N 3.505882 -0.034800 -2.374115\n N 3.658727 -1.144859 -1.534110\n C 3.055860 -1.136287 -0.413770\n H 0.297372 0.858446 0.165082\n H 0.353543 -0.907495 0.113931\n H 0.711056 0.023350 -1.341788\n H 2.374599 0.002625 1.228561\n H 3.995183 1.399540 0.154824\n H 2.462241 2.190612 -0.198838\n H 3.235082 1.945530 -2.511077\n H 3.141222 -2.046862 0.178060"
  },
  {
    "path": "test/qm7/1789.xyz",
    "content": "17\ncharge = 0\n C 0.836243 -0.035473 -0.079466\n C 2.347183 -0.048605 0.138560\n C 3.020339 1.250593 -0.307191\n C 3.400026 1.145194 -1.772503\n N 4.289059 0.016690 -1.928728\n N 3.861005 -1.190017 -1.476028\n C 2.985918 -1.223200 -0.549216\n H 0.364203 0.732416 0.539427\n H 0.388912 -0.998967 0.177514\n H 0.593306 0.171183 -1.124940\n H 2.519940 -0.181450 1.214332\n H 3.930679 1.421042 0.273365\n H 2.357542 2.104104 -0.141561\n H 3.916886 2.043383 -2.117498\n H 2.489800 1.022611 -2.382741\n H 4.688923 -0.091074 -2.846820\n H 2.708144 -2.220240 -0.213326"
  },
  {
    "path": "test/qm7/1790.xyz",
    "content": "18\ncharge = 0\n C 0.917839 -0.125287 0.176356\n C 2.386518 -0.228793 -0.102306\n C 2.927419 -0.398761 -1.471074\n N 3.022078 0.878977 -0.788649\n C 4.322315 1.257690 -0.333593\n C 4.987872 2.401651 -1.025738\n C 4.449980 2.571087 0.366254\n H 0.479502 -1.114819 0.331887\n H 0.406313 0.351821 -0.661557\n H 0.730586 0.472708 1.072087\n H 2.978806 -0.692648 0.686519\n H 2.252530 -0.430976 -2.320837\n H 3.840081 -0.978407 -1.586624\n H 4.967160 0.446660 0.013477\n H 4.432392 2.865094 -1.830980\n H 6.060932 2.365022 -1.166043\n H 3.540071 3.146612 0.478663\n H 5.151499 2.651170 1.187158"
  },
  {
    "path": "test/qm7/1791.xyz",
    "content": "18\ncharge = 0\n C 0.861302 0.271367 -0.214587\n C 2.310490 -0.026801 0.061754\n C 3.072771 -0.819155 -0.925250\n N 3.318991 0.616190 -0.776319\n C 2.658545 -0.112500 1.515715\n C 4.061326 0.094221 1.984647\n C 3.019114 1.132525 2.269236\n H 0.656515 0.284895 -1.288361\n H 0.582374 1.242902 0.203554\n H 0.213831 -0.483111 0.240575\n H 2.554013 -1.167418 -1.813478\n H 3.885217 -1.454987 -0.588975\n H 2.870847 1.128681 -1.528217\n H 2.071186 -0.847128 2.059214\n H 4.794945 0.340346 1.227053\n H 4.419317 -0.515896 2.804551\n H 3.080923 2.051109 1.697661\n H 2.659303 1.247380 3.284137"
  },
  {
    "path": "test/qm7/1792.xyz",
    "content": "17\ncharge = 0\n C 0.921813 0.167834 -0.144922\n C 2.357444 -0.164554 0.162126\n C 3.154144 -0.897463 -0.842520\n N 3.406805 0.521550 -0.586730\n C 2.655354 -0.329822 1.621288\n C 4.027069 -0.221464 2.138548\n N 3.051274 0.835103 2.409219\n H 0.761048 0.266638 -1.221459\n H 0.629305 1.105666 0.335938\n H 0.253564 -0.614759 0.223788\n H 2.668977 -1.176438 -1.773197\n H 3.944989 -1.565104 -0.517663\n H 2.997490 1.089481 -1.320415\n H 1.962043 -0.987555 2.140405\n H 4.809849 -0.006654 1.418738\n H 4.322665 -0.807343 3.002036\n H 3.239465 1.598775 1.764041"
  },
  {
    "path": "test/qm7/1793.xyz",
    "content": "18\ncharge = 0\n C 0.921117 0.576333 -0.998185\n C 2.067253 0.008547 -0.218028\n C 2.740483 -1.256236 -0.595177\n N 3.377566 0.023550 -0.835508\n C 4.495729 0.347865 0.031427\n C 4.724477 1.822205 0.075609\n C 4.816568 2.535983 1.188138\n H -0.031562 0.181200 -0.635392\n H 1.020205 0.324412 -2.055528\n H 0.892543 1.665479 -0.910425\n H 2.051586 0.220134 0.851346\n H 2.421901 -1.799448 -1.479574\n H 3.136022 -1.876154 0.206419\n H 5.382679 -0.147551 -0.382914\n H 4.356729 -0.038327 1.055523\n H 4.815549 2.308835 -0.892687\n H 4.719202 2.074963 2.166595\n H 4.999454 3.604109 1.164861"
  },
  {
    "path": "test/qm7/1794.xyz",
    "content": "16\ncharge = 0\n C 0.987120 0.546567 -0.360122\n C 2.460127 0.428684 -0.115855\n C 3.283759 -0.655774 -0.698701\n N 3.347698 0.693174 -1.231228\n C 4.564145 1.421230 -0.918780\n C 4.349439 2.861544 -0.917065\n C 4.179332 4.049003 -0.900065\n H 0.422577 -0.020550 0.384709\n H 0.735155 0.164764 -1.350965\n H 0.668382 1.590420 -0.308004\n H 2.802527 0.795249 0.852004\n H 2.829402 -1.394970 -1.350584\n H 4.131493 -1.014194 -0.118821\n H 5.317230 1.170071 -1.673415\n H 4.983356 1.127519 0.059535\n H 4.026349 5.102172 -0.893544"
  },
  {
    "path": "test/qm7/1795.xyz",
    "content": "19\ncharge = 0\n C 0.958696 1.063981 -0.728840\n C 2.055493 0.117796 -0.345549\n C 2.601803 -0.891130 -1.281390\n N 3.356248 0.302507 -0.957514\n C 4.509463 0.114723 -0.104791\n C 4.911361 1.419412 0.554654\n N 6.081565 1.215507 1.393308\n H -0.022819 0.623808 -0.533153\n H 1.022923 1.307980 -1.790657\n H 1.030375 1.996974 -0.163182\n H 2.069718 -0.177563 0.704629\n H 2.223482 -0.950547 -2.297220\n H 2.944618 -1.834452 -0.861922\n H 5.343015 -0.248806 -0.712489\n H 4.320993 -0.648897 0.673347\n H 4.040655 1.831141 1.089753\n H 5.165788 2.137110 -0.229609\n H 5.847804 0.649767 2.200307\n H 6.428709 2.098289 1.744407"
  },
  {
    "path": "test/qm7/1796.xyz",
    "content": "17\ncharge = 0\n C 1.569982 0.613775 0.368156\n C 2.928662 0.028155 0.116757\n C 3.119340 -0.928945 -1.007865\n N 3.702501 0.382335 -1.057517\n C 3.330459 1.345216 -1.998271\n C 3.442833 2.752952 -1.503983\n N 3.023185 1.112283 -3.208373\n H 0.977761 -0.068978 0.982594\n H 1.032518 0.782605 -0.567979\n H 1.635348 1.564487 0.902608\n H 3.538112 -0.117240 1.005958\n H 2.248943 -1.117656 -1.633829\n H 3.811716 -1.759685 -0.918721\n H 2.768098 2.930004 -0.663066\n H 3.201081 3.440504 -2.311178\n H 4.458781 2.943147 -1.149957\n H 3.008979 0.108861 -3.391633"
  },
  {
    "path": "test/qm7/1797.xyz",
    "content": "15\ncharge = 0\n C 0.896842 0.604885 -0.226497\n C 2.369685 0.501905 0.022273\n C 3.211052 -0.559886 -0.575303\n N 3.257698 0.798524 -1.088607\n C 4.460995 1.532535 -0.766057\n C 4.212351 2.972006 -0.758017\n N 4.023503 4.104874 -0.731598\n H 0.339835 0.015567 0.506213\n H 0.653136 0.238071 -1.224852\n H 0.563290 1.642636 -0.154708\n H 2.703669 0.857766 0.996908\n H 2.770387 -1.292434 -1.243227\n H 4.062712 -0.915760 -0.000147\n H 5.224448 1.320331 -1.521001\n H 4.886697 1.261781 0.214809"
  },
  {
    "path": "test/qm7/1798.xyz",
    "content": "18\ncharge = 0\n C 0.913635 0.080356 -0.012213\n C 2.427111 0.123397 0.065467\n C 3.078618 -0.960620 0.979008\n N 3.879340 -0.168541 1.940044\n C 4.467869 0.848113 0.999325\n C 3.025136 1.333320 0.790906\n C 2.887422 0.912100 2.263802\n H 0.571343 -0.860903 -0.451124\n H 0.522370 0.892687 -0.630672\n H 0.454750 0.163567 0.976844\n H 2.834143 0.065422 -0.949758\n H 3.729808 -1.647913 0.435899\n H 2.333725 -1.548496 1.520847\n H 5.012837 0.430395 0.148025\n H 5.099256 1.546027 1.551441\n H 2.768957 2.326527 0.417644\n H 1.924083 0.560088 2.640125\n H 3.327217 1.623474 2.964517"
  },
  {
    "path": "test/qm7/1799.xyz",
    "content": "16\ncharge = 0\n C 1.003132 -0.062849 0.086157\n C 2.325650 -0.023194 0.063932\n C 3.344440 -1.156109 0.096432\n N 4.627046 -0.413156 0.045676\n C 4.290230 0.604898 -1.007911\n C 3.251866 1.150449 0.000143\n C 4.320757 0.690742 1.019091\n H 0.466622 -1.004664 0.134412\n H 0.406280 0.842005 0.057003\n H 3.266183 -1.827782 -0.761390\n H 3.292834 -1.753064 1.009718\n H 3.939801 0.195338 -1.957852\n H 5.137518 1.274349 -1.164218\n H 2.823428 2.151330 -0.035825\n H 3.999502 0.363392 2.010332\n H 5.171509 1.369925 1.092720"
  },
  {
    "path": "test/qm7/1800.xyz",
    "content": "20\ncharge = 0\n C 0.847139 0.076227 -0.173403\n C 2.340620 0.092742 0.035993\n C 2.703097 -0.036174 1.494500\n N 3.193560 -0.672054 -0.884158\n C 3.244151 0.795985 -0.921343\n C 2.692280 1.512395 -2.128307\n C 4.547275 1.399082 -0.459348\n H 0.427335 -0.845668 0.240858\n H 0.559426 0.127173 -1.222978\n H 0.371532 0.913058 0.346491\n H 2.218030 -0.919923 1.919506\n H 2.361961 0.835709 2.060567\n H 3.774894 -0.149076 1.641523\n H 2.638886 -1.018154 -1.661854\n H 1.770644 1.071142 -2.506269\n H 3.427544 1.488966 -2.938604\n H 2.492691 2.563485 -1.899938\n H 5.012684 0.812594 0.329666\n H 4.398236 2.420004 -0.095350\n H 5.251596 1.442989 -1.295372"
  },
  {
    "path": "test/qm7/1801.xyz",
    "content": "18\ncharge = 0\n C 0.807795 -0.189433 0.292663\n C 2.300628 -0.022395 0.077842\n C 3.007265 1.033844 0.954601\n N 4.072184 0.065409 1.244502\n C 3.212767 -1.044480 0.815460\n C 2.608203 0.030073 -1.386052\n C 3.292651 0.954338 -2.042962\n H 0.572680 -0.292168 1.354774\n H 0.435700 -1.079686 -0.223204\n H 0.259714 0.672299 -0.097928\n H 2.385078 1.297952 1.820218\n H 3.344574 1.957570 0.477550\n H 4.383639 0.030356 2.205826\n H 2.671333 -1.545239 1.629662\n H 3.713928 -1.798665 0.201482\n H 2.207547 -0.814106 -1.948193\n H 3.728717 1.815538 -1.549861\n H 3.451487 0.873693 -3.111989"
  },
  {
    "path": "test/qm7/1802.xyz",
    "content": "16\ncharge = 0\n C 0.804147 -0.020028 0.219740\n C 2.315819 -0.019394 0.069316\n C 3.099717 1.030460 0.907706\n N 4.035352 -0.019118 1.326628\n C 3.100574 -1.069211 0.907081\n C 2.700091 -0.018814 -1.330865\n C 2.996901 -0.019272 -2.494853\n H 0.526467 -0.020439 1.276074\n H 0.368753 -0.902974 -0.253526\n H 0.368080 0.862858 -0.253020\n H 2.468476 1.432504 1.711074\n H 3.555153 1.856397 0.357156\n H 4.284869 -0.019305 2.306183\n H 2.469747 -1.472365 1.710227\n H 3.556697 -1.894380 0.355939\n H 3.270567 -0.019528 -3.523168"
  },
  {
    "path": "test/qm7/1803.xyz",
    "content": "20\ncharge = 0\n C 0.983321 0.126999 0.081390\n C 2.484578 0.097029 0.063894\n C 3.246627 -0.675924 -0.999331\n N 2.624972 -1.378985 -2.079724\n C 3.310740 0.825081 -0.969866\n C 2.630071 1.633441 -2.044848\n C 4.607180 1.439094 -0.505688\n H 0.592555 -0.633486 0.763359\n H 0.556789 -0.076800 -0.902735\n H 0.599518 1.095475 0.414257\n H 2.934133 0.069148 1.053182\n H 4.147678 -1.172820 -0.648338\n H 2.121263 -0.767539 -2.705010\n H 1.987075 -2.093449 -1.753620\n H 1.650163 1.245951 -2.327156\n H 3.247912 1.679398 -2.947215\n H 2.475723 2.660856 -1.701816\n H 5.084202 0.825293 0.261657\n H 4.439804 2.434437 -0.081502\n H 5.312575 1.543602 -1.336270"
  },
  {
    "path": "test/qm7/1804.xyz",
    "content": "18\ncharge = 0\n C 0.995485 -0.125915 0.183316\n C 2.470459 -0.031840 -0.071214\n C 3.111773 -0.640593 -1.298154\n N 2.393378 -1.321170 -2.333898\n C 3.015592 0.842415 -1.183923\n C 4.180988 1.722561 -0.966288\n C 5.457601 1.386907 -1.100403\n H 0.749434 -1.030784 0.747081\n H 0.428497 -0.158065 -0.750144\n H 0.633971 0.730179 0.759117\n H 3.093422 -0.059135 0.818431\n H 4.097525 -1.062939 -1.131699\n H 1.663460 -0.746621 -2.730479\n H 1.969838 -2.176179 -1.995444\n H 2.231588 1.292556 -1.791718\n H 3.939460 2.736987 -0.652269\n H 5.758631 0.396244 -1.423929\n H 6.248597 2.098401 -0.895072"
  },
  {
    "path": "test/qm7/1805.xyz",
    "content": "16\ncharge = 0\n C 1.053562 0.057973 -0.054168\n C 2.551055 -0.016797 -0.063118\n C 3.309234 -0.804166 -1.096966\n N 2.712449 -1.523418 -2.179403\n C 3.338870 0.699529 -1.146314\n C 4.530055 1.425670 -0.834213\n C 5.530273 2.032682 -0.558198\n H 0.624838 -0.760101 0.531736\n H 0.637799 -0.008576 -1.062298\n H 0.707474 0.997593 0.383184\n H 3.019104 0.014621 0.915622\n H 4.229083 -1.260550 -0.746692\n H 2.035817 -0.965482 -2.681245\n H 2.244646 -2.359969 -1.852195\n H 2.731624 1.141794 -1.932744\n H 6.417306 2.568987 -0.318587"
  },
  {
    "path": "test/qm7/1806.xyz",
    "content": "20\ncharge = 0\n C 0.842012 -0.070997 -0.024980\n C 2.348444 -0.110269 0.039857\n C 3.102872 0.908530 0.904731\n N 4.058150 -0.147613 1.269956\n C 3.093386 -1.200266 0.864968\n C 2.290654 -1.746482 2.035168\n C 3.724972 -2.323998 0.071290\n H 0.503130 0.828552 -0.546709\n H 0.389200 -0.064071 0.969260\n H 0.443038 -0.931723 -0.569353\n H 2.763761 -0.105578 -0.972017\n H 2.483714 1.270840 1.737627\n H 3.546818 1.772249 0.401876\n H 4.328174 -0.170910 2.246407\n H 1.842264 -0.945163 2.627868\n H 2.944031 -2.327882 2.693043\n H 1.487058 -2.408158 1.699978\n H 4.335018 -1.918840 -0.737836\n H 2.960116 -2.979031 -0.357257\n H 4.371018 -2.935789 0.708243"
  },
  {
    "path": "test/qm7/1807.xyz",
    "content": "18\ncharge = 0\n C 1.053673 -0.192736 0.106926\n C 2.546717 -0.000918 0.051595\n C 3.207051 1.150396 0.827277\n N 4.313439 0.241214 1.159163\n C 3.456521 -0.929125 0.896546\n C 4.116183 -2.086076 0.240228\n C 3.935342 -3.352946 0.589319\n H 0.532321 0.601596 -0.434427\n H 0.692166 -0.186683 1.138999\n H 0.763282 -1.145383 -0.344580\n H 2.900603 0.000183 -0.983170\n H 2.595572 1.449769 1.690690\n H 3.497431 2.046456 0.272220\n H 4.687947 0.309034 2.096963\n H 2.903561 -1.271989 1.785505\n H 4.776684 -1.833923 -0.587153\n H 3.291290 -3.621869 1.421530\n H 4.419198 -4.166100 0.060666"
  },
  {
    "path": "test/qm7/1808.xyz",
    "content": "16\ncharge = 0\n C 0.904312 0.083146 0.035801\n C 2.409533 0.115847 0.057566\n C 3.148581 1.142466 0.931250\n N 4.137111 0.104349 1.261361\n C 3.171015 -0.946190 0.892018\n C 3.699835 -2.124978 0.233292\n C 4.114177 -3.106841 -0.320636\n H 0.500027 0.959707 -0.477635\n H 0.492539 0.070011 1.048816\n H 0.538938 -0.803866 -0.488389\n H 2.818757 0.125712 -0.954698\n H 2.528034 1.460734 1.781115\n H 3.562306 2.027486 0.441981\n H 4.457727 0.076622 2.220921\n H 2.538611 -1.265596 1.735282\n H 4.491498 -3.971919 -0.812443"
  },
  {
    "path": "test/qm7/1809.xyz",
    "content": "19\ncharge = 0\n C 0.868007 -0.090119 0.034365\n C 2.375076 -0.105365 0.001945\n C 3.156933 0.960603 0.790086\n N 4.115626 -0.079806 1.197980\n C 3.142481 -1.130735 0.859383\n C 3.730107 -2.354299 0.197365\n N 2.669548 -3.255026 -0.230428\n H 0.468357 0.773610 -0.505078\n H 0.496523 -0.039812 1.062313\n H 0.464264 -0.993576 -0.428281\n H 2.735515 -0.158822 -1.029245\n H 2.555186 1.363955 1.616601\n H 3.596051 1.794268 0.234973\n H 4.413534 -0.047607 2.164326\n H 2.522181 -1.438995 1.718923\n H 4.462715 -2.810987 0.883485\n H 4.288926 -2.026885 -0.683964\n H 2.205489 -3.664448 0.571704\n H 3.046452 -4.021156 -0.772962"
  },
  {
    "path": "test/qm7/1810.xyz",
    "content": "19\ncharge = 0\n C 1.785154 1.152850 0.901389\n C 2.751390 0.135434 0.359904\n C 2.202843 -1.265724 0.300312\n N 4.147000 0.303565 0.779762\n C 3.793694 0.501830 -0.625244\n C 3.990646 1.876509 -1.194230\n N 3.129476 2.076651 -2.352678\n H 0.926768 1.263413 0.234211\n H 2.256790 2.126692 1.023331\n H 1.418745 0.837192 1.882762\n H 1.296084 -1.303812 -0.309476\n H 1.944238 -1.623707 1.301932\n H 2.928687 -1.958928 -0.133428\n H 4.592049 -0.598116 0.914824\n H 4.068124 -0.297776 -1.315034\n H 5.064011 2.009069 -1.406574\n H 3.733864 2.618025 -0.435827\n H 3.376260 1.428744 -3.091782\n H 3.257274 3.007097 -2.730254"
  },
  {
    "path": "test/qm7/1811.xyz",
    "content": "15\ncharge = 0\n C 0.929249 -0.091829 0.114287\n C 2.445125 -0.091390 0.041418\n C 3.213056 0.957054 0.892845\n N 4.152171 -0.091706 1.300162\n C 3.213303 -1.140487 0.892479\n C 2.888939 -0.091213 -1.344475\n N 3.213025 -0.091923 -2.448291\n H 0.606911 -0.091814 1.157141\n H 0.515943 -0.975194 -0.376902\n H 0.515220 0.791162 -0.376985\n H 2.564862 1.334784 1.694280\n H 3.661771 1.798433 0.361073\n H 4.426469 -0.091857 2.273012\n H 2.564913 -1.518434 1.693669\n H 3.662043 -1.981578 0.360299"
  },
  {
    "path": "test/qm7/1812.xyz",
    "content": "19\ncharge = 0\n C 1.044544 0.255981 -0.117903\n C 2.542256 0.174794 -0.082922\n C 3.308585 -0.756051 -0.998585\n N 2.706043 -1.599591 -1.989116\n C 3.373882 0.720191 -1.208450\n C 4.637148 1.484931 -0.939540\n N 4.344583 2.856731 -0.542482\n H 0.588655 -0.483687 0.547230\n H 0.655275 0.074791 -1.122852\n H 0.697929 1.243989 0.195814\n H 2.978474 0.310232 0.903089\n H 4.199085 -1.202954 -0.564086\n H 2.107740 -1.076950 -2.613230\n H 2.145318 -2.327872 -1.563736\n H 2.803715 1.082377 -2.064202\n H 5.294339 1.410248 -1.820939\n H 5.169044 1.003553 -0.112367\n H 3.862301 3.341305 -1.290466\n H 5.202685 3.366963 -0.372837"
  },
  {
    "path": "test/qm7/1813.xyz",
    "content": "19\ncharge = 0\n C 0.556186 0.084664 -0.840451\n C 1.868371 0.531812 -0.261661\n C 3.137611 -0.259922 -0.465387\n N 3.077760 -1.424997 -1.296283\n C 2.978778 1.098458 -1.103861\n C 2.819878 1.206891 -2.597224\n N 3.730204 2.140017 -0.449647\n H 0.005447 -0.524951 -0.118332\n H 0.696913 -0.516444 -1.738581\n H -0.076169 0.939945 -1.095181\n H 1.800390 0.998523 0.715711\n H 3.815929 -0.264492 0.386847\n H 2.742274 -2.224717 -0.774190\n H 3.992074 -1.661180 -1.660198\n H 2.342736 0.324224 -3.021846\n H 3.799979 1.316708 -3.073700\n H 2.225247 2.087830 -2.859815\n H 4.645269 2.238657 -0.876371\n H 3.258735 3.032072 -0.552240"
  },
  {
    "path": "test/qm7/1814.xyz",
    "content": "17\ncharge = 0\n C 1.009525 -0.097297 0.235854\n C 2.463224 -0.081227 -0.167305\n C 3.376452 0.982371 0.485545\n N 4.302366 -0.087975 0.840193\n C 3.390135 -1.152277 0.452936\n C 5.228400 -0.113573 1.833526\n N 5.731018 -1.124915 2.419300\n H 0.487208 0.788506 -0.135102\n H 0.904223 -0.117825 1.324104\n H 0.498472 -0.975894 -0.166439\n H 2.559210 -0.063866 -1.254738\n H 2.917127 1.471936 1.353382\n H 3.792003 1.745762 -0.177849\n H 2.946850 -1.672360 1.313493\n H 3.813367 -1.894668 -0.229680\n H 5.574918 0.884350 2.116649\n H 5.327902 -1.994338 2.067619"
  },
  {
    "path": "test/qm7/1815.xyz",
    "content": "15\ncharge = 0\n C 0.995367 -0.006536 0.099537\n C 2.500578 0.021152 0.115975\n C 3.244968 1.055443 0.978974\n N 4.217593 0.011407 1.340018\n C 3.256675 -1.030997 0.967364\n C 3.806610 -2.200880 0.294967\n N 4.214275 -3.129474 -0.247221\n H 0.597493 0.869418 -0.419063\n H 0.585988 -0.009582 1.113354\n H 0.623266 -0.893694 -0.419073\n H 2.906811 0.018231 -0.897154\n H 2.622846 1.399052 1.816480\n H 3.676463 1.922304 0.474310\n H 4.532279 -0.008576 2.301258\n H 2.622298 -1.381578 1.794475"
  },
  {
    "path": "test/qm7/1816.xyz",
    "content": "17\ncharge = 0\n C 1.033255 -0.122470 0.255503\n C 2.475802 -0.066371 -0.182835\n C 3.333968 1.128524 0.288202\n N 4.389887 0.179296 0.615555\n C 3.491243 -0.973878 0.541146\n N 5.266673 0.433011 1.586604\n C 5.771261 -0.538242 2.238309\n H 0.446244 0.669014 -0.218097\n H 0.945981 -0.000739 1.338565\n H 0.574837 -1.078256 -0.012077\n H 2.554455 -0.192994 -1.264682\n H 2.917884 1.618217 1.177642\n H 3.608667 1.886393 -0.449301\n H 3.147850 -1.291664 1.537788\n H 3.881185 -1.841798 0.003073\n H 6.511162 -0.304203 2.994073\n H 5.516054 -1.584543 2.058542"
  },
  {
    "path": "test/qm7/1817.xyz",
    "content": "18\ncharge = 0\n C 1.014082 0.196131 0.332827\n C 2.483053 -0.045830 0.017898\n C 2.809657 -1.518950 -0.312336\n N 2.966945 -1.628465 -1.763237\n C 3.328932 -0.326992 -2.262599\n C 2.226978 0.664066 -2.486203\n C 3.014138 0.692307 -1.207468\n H 0.729064 -0.309127 1.259438\n H 0.363739 -0.183289 -0.459953\n H 0.801462 1.261351 0.452476\n H 3.070134 0.271678 0.885570\n H 2.042893 -2.212808 0.043125\n H 3.751068 -1.803355 0.170916\n H 2.119802 -1.964830 -2.199727\n H 4.232955 -0.259026 -2.858944\n H 1.207198 0.296414 -2.470445\n H 2.400406 1.468984 -3.191571\n H 3.674082 1.536852 -1.050456"
  },
  {
    "path": "test/qm7/1818.xyz",
    "content": "16\ncharge = 0\n C 1.224710 0.133909 0.519112\n C 2.370119 -0.037166 -0.128595\n C 2.929928 -1.350248 -0.611910\n N 4.380955 -1.153479 -0.605809\n C 4.639173 0.254589 -0.761586\n C 3.937962 1.015279 -1.843320\n C 3.377347 0.997180 -0.434833\n H 0.583447 -0.704709 0.765626\n H 0.891801 1.118810 0.825562\n H 2.533117 -1.564663 -1.615918\n H 2.642124 -2.183260 0.034216\n H 4.835641 -1.701679 -1.324520\n H 5.601460 0.600991 -0.402921\n H 3.409964 0.468271 -2.615968\n H 4.375238 1.951409 -2.169067\n H 3.382824 1.916177 0.136421"
  },
  {
    "path": "test/qm7/1819.xyz",
    "content": "20\ncharge = 0\n C 1.072557 0.108032 -0.236081\n C 2.562606 0.142200 0.031903\n C 2.994788 1.209317 1.026054\n N 4.342814 0.807986 1.407479\n C 4.478638 -0.639532 1.225354\n C 3.136766 -1.125387 0.670531\n C 3.246811 -2.323771 -0.249854\n H 0.718846 1.059023 -0.643000\n H 0.516177 -0.087968 0.685905\n H 0.812162 -0.671867 -0.955804\n H 3.098107 0.318116 -0.910967\n H 2.287438 1.216939 1.872211\n H 2.991252 2.212551 0.587440\n H 4.582637 1.103630 2.340794\n H 4.739997 -1.154165 2.156387\n H 5.280540 -0.856291 0.506587\n H 2.482720 -1.384180 1.514941\n H 3.877386 -2.090746 -1.113367\n H 2.268345 -2.637148 -0.622271\n H 3.690923 -3.181048 0.263258"
  },
  {
    "path": "test/qm7/1820.xyz",
    "content": "16\ncharge = 0\n C 1.025767 0.065910 0.357376\n C 2.330173 0.053322 0.103515\n C 3.207030 1.269459 -0.049071\n N 4.335130 0.767298 -0.821037\n C 4.586590 -0.588886 -0.353870\n C 3.201538 -1.120367 -0.088624\n C 2.859457 -2.403824 -0.046214\n H 0.480856 0.996958 0.462672\n H 0.457372 -0.850530 0.466276\n H 3.494474 1.631303 0.954478\n H 2.703400 2.088436 -0.567697\n H 5.150256 1.359144 -0.740158\n H 5.168820 -0.623832 0.584447\n H 5.125046 -1.174006 -1.102899\n H 3.587501 -3.187437 -0.221626\n H 1.842700 -2.716159 0.162222"
  },
  {
    "path": "test/qm7/1821.xyz",
    "content": "20\ncharge = 0\n C 0.860117 0.069617 0.520226\n C 2.146010 -0.191262 -0.231063\n C 3.244003 0.868747 -0.020024\n N 3.861074 -0.006086 0.969741\n C 5.285978 -0.022565 1.120051\n C 3.119560 -1.174208 0.461192\n C 3.860448 -2.091114 -0.493395\n H 0.307127 0.904407 0.080687\n H 1.069719 0.315309 1.564497\n H 0.207170 -0.807615 0.503177\n H 1.942093 -0.434649 -1.276369\n H 2.928900 1.846716 0.361147\n H 3.861732 1.026673 -0.918747\n H 5.620811 0.947608 1.497841\n H 5.835873 -0.224712 0.184538\n H 5.577518 -0.777469 1.855485\n H 2.675793 -1.770291 1.269704\n H 4.277564 -1.543426 -1.343029\n H 3.174209 -2.845701 -0.887299\n H 4.679004 -2.616878 0.005231"
  },
  {
    "path": "test/qm7/1822.xyz",
    "content": "18\ncharge = 0\n C 0.881533 0.088343 -0.001322\n C 2.394720 0.060717 0.069996\n C 3.021758 1.165439 0.916869\n N 4.360322 0.654129 1.155395\n C 4.201684 -0.755445 1.490365\n C 3.001521 -1.183187 0.680041\n C 2.551708 -2.424186 0.565088\n H 0.528036 1.036063 -0.415864\n H 0.441644 -0.036470 0.991459\n H 0.498272 -0.710671 -0.639306\n H 2.806329 0.161530 -0.942855\n H 2.428600 1.293353 1.840520\n H 3.055588 2.128384 0.401204\n H 4.853901 1.167857 1.871888\n H 3.989094 -0.924691 2.559384\n H 5.101184 -1.324919 1.239922\n H 3.058990 -3.257332 1.039887\n H 1.661417 -2.657513 -0.007683"
  },
  {
    "path": "test/qm7/1823.xyz",
    "content": "19\ncharge = 0\n C 1.122537 0.015919 -0.138205\n C 2.609359 0.043180 0.139929\n C 3.057942 1.104254 1.130638\n N 4.403547 0.680868 1.506161\n C 4.515995 -0.767320 1.333028\n C 3.165108 -1.232431 0.788680\n N 3.290429 -2.423608 -0.022225\n H 0.776952 0.951312 -0.585637\n H 0.555319 -0.142093 0.784614\n H 0.864314 -0.789597 -0.831726\n H 3.156403 0.198829 -0.800342\n H 2.355271 1.122950 1.980444\n H 3.067915 2.108230 0.694421\n H 4.654249 0.978654 2.435794\n H 4.775303 -1.287313 2.259879\n H 5.301739 -1.009588 0.604220\n H 2.508074 -1.482662 1.632468\n H 3.849363 -2.232699 -0.846531\n H 2.385292 -2.748665 -0.338128"
  },
  {
    "path": "test/qm7/1824.xyz",
    "content": "19\ncharge = 0\n C 0.779459 -0.231935 0.232970\n C 2.281732 -0.128292 0.088588\n C 2.680766 0.117210 -1.356278\n N 2.909105 0.819580 1.039839\n C 4.008521 -0.119227 1.309186\n C 3.130793 -1.252970 0.774765\n N 3.779349 -2.315993 0.065570\n H 0.285395 0.678952 -0.118781\n H 0.509449 -0.377233 1.280534\n H 0.387145 -1.070140 -0.351717\n H 2.224573 1.042754 -1.720057\n H 3.764646 0.214402 -1.468489\n H 2.344636 -0.693601 -2.009197\n H 3.184569 1.708422 0.639672\n H 4.329662 -0.171350 2.352370\n H 4.896625 0.021892 0.677177\n H 2.543261 -1.689471 1.586442\n H 4.259274 -1.982581 -0.760615\n H 3.127541 -3.035438 -0.218200"
  },
  {
    "path": "test/qm7/1825.xyz",
    "content": "19\ncharge = 0\n C 0.887869 -0.085027 -0.115436\n C 2.376852 -0.028622 0.099038\n C 2.764231 0.062433 1.562845\n N 4.138685 -0.338198 1.840089\n C 3.250627 -0.786698 -0.869771\n C 3.202908 0.704221 -0.934013\n N 4.380735 1.462248 -0.630180\n H 0.455656 -0.998949 0.306140\n H 0.644401 -0.063562 -1.180218\n H 0.386358 0.767463 0.355263\n H 2.028797 -0.516784 2.142619\n H 2.654318 1.104870 1.887247\n H 4.237237 -1.341958 1.749028\n H 4.383817 -0.104915 2.794011\n H 2.767948 -1.365514 -1.648942\n H 4.176083 -1.213125 -0.500658\n H 2.639291 1.124461 -1.762857\n H 4.861663 1.026776 0.151560\n H 4.126726 2.398889 -0.337865"
  },
  {
    "path": "test/qm7/1826.xyz",
    "content": "19\ncharge = 0\n C 0.919294 0.199170 0.842579\n C 2.313159 0.113142 0.260820\n C 3.400037 0.834671 1.092738\n N 4.355520 1.529197 0.259106\n C 3.812718 -0.549535 1.668433\n C 3.036755 -1.228903 0.525126\n N 3.927609 -1.562976 -0.574643\n H 0.224999 -0.458443 0.311700\n H 0.533022 1.219569 0.777089\n H 0.907506 -0.092001 1.897368\n H 2.311823 0.412737 -0.791427\n H 3.008631 1.539144 1.832701\n H 4.744340 0.870981 -0.409163\n H 5.125388 1.878371 0.818539\n H 3.371874 -0.750572 2.647281\n H 4.884529 -0.756823 1.710050\n H 2.375190 -2.053869 0.826653\n H 3.394838 -1.843443 -1.390327\n H 4.522970 -2.344299 -0.324382"
  },
  {
    "path": "test/qm7/1827.xyz",
    "content": "16\ncharge = 0\n C 0.847734 -0.056762 0.106227\n C 2.171330 -0.035465 -0.060493\n C 2.950778 1.237172 -0.274498\n N 4.259851 1.229000 0.358445\n C 5.059513 0.099293 -0.079149\n C 4.312007 -1.198766 -0.138560\n C 2.978358 -1.247754 -0.088240\n H 0.263627 0.857026 0.124194\n H 0.308711 -0.991113 0.222759\n H 2.383597 2.101347 0.078717\n H 3.106035 1.378025 -1.352067\n H 4.134233 1.168856 1.362458\n H 5.920471 0.003293 0.589750\n H 5.482041 0.324118 -1.069867\n H 4.891833 -2.114297 -0.216229\n H 2.460390 -2.202565 -0.082547"
  },
  {
    "path": "test/qm7/1828.xyz",
    "content": "18\ncharge = 0\n C 0.882668 0.017742 -0.245621\n C 2.387588 -0.041426 0.009892\n C 3.142781 0.044955 -1.319843\n N 2.728749 -1.261384 0.763665\n C 3.604422 -0.940688 1.887052\n C 3.513325 0.547768 1.980012\n C 2.840883 1.041255 0.951965\n H 0.572405 -0.822309 -0.872822\n H 0.601312 0.943985 -0.755334\n H 0.339456 -0.045032 0.698218\n H 2.856165 -0.783720 -1.975346\n H 4.222111 0.004208 -1.155394\n H 2.913810 0.974991 -1.846878\n H 3.119167 -1.972838 0.163944\n H 4.648637 -1.257815 1.734451\n H 3.264775 -1.429292 2.810139\n H 3.952473 1.117690 2.789412\n H 2.632563 2.088689 0.768579"
  },
  {
    "path": "test/qm7/1829.xyz",
    "content": "20\ncharge = 0\n C 1.013167 -0.050717 0.089865\n C 2.523167 -0.046759 -0.035983\n C 2.901893 -0.045932 -1.511974\n N 4.339085 -0.063434 -1.739801\n C 3.253687 1.039488 0.800427\n C 4.179559 -0.041838 1.389637\n C 3.269302 -1.128751 0.788110\n H 0.572171 0.831916 -0.384754\n H 0.707936 -0.052154 1.139234\n H 0.579646 -0.937191 -0.384509\n H 2.394817 0.806898 -1.994132\n H 2.485902 -0.953278 -1.964582\n H 4.746587 0.839307 -1.530008\n H 4.540100 -0.253525 -2.712567\n H 2.593258 1.485820 1.547432\n H 3.727919 1.856058 0.248269\n H 4.290462 -0.041532 2.475181\n H 5.170819 -0.042823 0.936493\n H 2.618500 -1.602185 1.526997\n H 3.771831 -1.901685 0.205063"
  },
  {
    "path": "test/qm7/1831.xyz",
    "content": "18\ncharge = 0\n C 0.990293 -0.127921 0.392935\n C 2.470576 -0.061847 0.041327\n C 2.795086 1.185099 -0.781413\n N 4.120688 1.180258 -1.371512\n C 4.312974 0.047333 -2.259600\n C 3.721766 -1.237053 -1.760199\n C 2.913155 -1.285990 -0.707177\n H 0.676247 0.763649 0.942583\n H 0.767774 -0.999341 1.014013\n H 0.380504 -0.198689 -0.512327\n H 3.035153 -0.009570 0.984912\n H 2.680741 2.085263 -0.170009\n H 2.067206 1.264662 -1.598724\n H 4.813553 1.144200 -0.633322\n H 5.386379 -0.078254 -2.435001\n H 3.882654 0.286660 -3.243112\n H 3.973479 -2.147148 -2.298923\n H 2.523271 -2.243423 -0.368573"
  },
  {
    "path": "test/qm7/1832.xyz",
    "content": "13\ncharge = 0\n C 1.019497 -0.037229 -0.033703\n C 2.510031 -0.001834 -0.114427\n C 3.221227 1.198013 -0.123487\n N 4.543632 1.247669 -0.194675\n C 5.173488 0.082170 -0.258193\n C 4.477887 -1.117948 -0.249974\n N 3.155388 -1.165063 -0.178728\n H 0.596317 0.966632 0.014832\n H 0.702507 -0.595553 0.850063\n H 0.606425 -0.551195 -0.904605\n H 2.696118 2.148266 -0.071063\n H 6.257662 0.102410 -0.317053\n H 5.003831 -2.067318 -0.302405"
  },
  {
    "path": "test/qm7/1833.xyz",
    "content": "15\ncharge = 0\n C 0.971540 -0.031853 -0.043038\n N 2.408140 -0.112426 -0.036482\n C 3.277758 0.923239 -0.033473\n N 4.523670 0.522491 -0.027392\n C 4.473581 -0.845079 -0.026418\n C 5.713702 -1.669211 -0.020013\n C 3.165245 -1.255086 -0.032103\n H 0.676702 1.017089 -0.045245\n H 0.550120 -0.509661 0.844144\n H 0.558156 -0.511140 -0.933197\n H 2.941256 1.950372 -0.035901\n H 6.580520 -1.008467 -0.016299\n H 5.779954 -2.312754 -0.901171\n H 5.771564 -2.311680 0.862517\n H 2.713272 -2.234213 -0.033339"
  },
  {
    "path": "test/qm7/1834.xyz",
    "content": "19\ncharge = 0\n C 0.931722 -0.049826 0.149736\n C 2.447170 -0.080489 -0.039916\n C 2.957677 -1.469471 -0.429060\n N 2.667634 -1.853229 -1.799187\n C 3.114891 -0.834325 -2.734489\n C 2.596120 0.553078 -2.394824\n N 2.955805 0.870923 -1.024073\n H 0.627626 -0.724207 0.955128\n H 0.395024 -0.349774 -0.753943\n H 0.593973 0.956099 0.414050\n H 2.910710 0.179895 0.919095\n H 2.545282 -2.224638 0.245876\n H 4.046025 -1.479345 -0.307394\n H 1.674241 -2.015663 -1.915739\n H 2.811989 -1.118844 -3.745730\n H 4.210452 -0.816665 -2.709964\n H 1.507904 0.582947 -2.583109\n H 3.054483 1.296885 -3.053925\n H 2.663062 1.809870 -0.787512"
  },
  {
    "path": "test/qm7/1835.xyz",
    "content": "19\ncharge = 0\n C 1.109440 -0.159265 0.364652\n C 2.567114 0.049459 -0.000328\n C 2.723807 0.229288 -1.502289\n N 4.117838 0.393111 -1.860514\n C 3.279589 1.080731 0.904010\n C 3.865689 -0.119674 1.659149\n N 3.472643 -0.995853 0.542040\n H 0.499624 0.691318 0.046654\n H 0.988924 -0.272305 1.445310\n H 0.710732 -1.056432 -0.119626\n H 2.166748 1.123229 -1.806520\n H 2.236891 -0.632175 -1.992180\n H 4.235059 0.411375 -2.864606\n H 4.633320 -0.400972 -1.495810\n H 2.633045 1.754436 1.466402\n H 4.031530 1.647253 0.356626\n H 3.341483 -0.328537 2.599126\n H 4.940491 -0.105945 1.857760\n H 3.014733 -1.860141 0.805424"
  },
  {
    "path": "test/qm7/1836.xyz",
    "content": "17\ncharge = 0\n C 0.972232 0.045894 0.125044\n C 2.486584 -0.003387 0.009834\n C 2.992596 -1.216260 -0.801566\n N 3.257985 -0.722221 -2.148271\n C 3.249313 0.550398 -2.071830\n C 3.519789 1.458818 -3.216807\n N 3.019867 1.081175 -0.812769\n H 0.607336 -0.785050 0.734290\n H 0.509873 -0.028230 -0.863157\n H 0.636902 0.974663 0.595801\n H 2.933827 0.026469 1.007091\n H 2.264586 -2.032231 -0.820877\n H 3.920462 -1.618165 -0.378340\n H 3.702990 0.868179 -4.111640\n H 4.392868 2.083262 -3.010522\n H 2.672004 2.126664 -3.396141\n H 2.569299 1.982211 -0.756950"
  },
  {
    "path": "test/qm7/1837.xyz",
    "content": "17\ncharge = 0\n C 0.917699 0.099844 -0.321592\n C 2.324247 -0.038611 0.217920\n C 2.597208 -1.363827 0.954852\n N 3.475888 -0.929116 2.028851\n C 3.668395 -1.765435 3.180161\n C 3.275910 0.426926 2.135129\n N 2.653877 1.010361 1.192276\n H 0.702074 -0.676040 -1.061307\n H 0.788968 1.073738 -0.796532\n H 0.187663 0.018282 0.487622\n H 3.033154 0.065097 -0.615208\n H 3.066443 -2.124994 0.327734\n H 1.667580 -1.785963 1.372158\n H 4.206225 -2.675652 2.904910\n H 2.716461 -2.059281 3.647905\n H 4.267754 -1.234706 3.921957\n H 3.684474 0.950178 2.996466"
  },
  {
    "path": "test/qm7/1838.xyz",
    "content": "15\ncharge = 0\n C 1.021874 -0.054063 -0.058615\n C 2.503014 0.005599 -0.052482\n C 3.385397 1.046922 -0.050314\n N 4.679958 0.596443 -0.044219\n C 4.603249 -0.708864 -0.042613\n C 5.749376 -1.650955 -0.036436\n N 3.302435 -1.113218 -0.047448\n H 0.615010 0.957310 -0.061783\n H 0.626741 -0.567086 0.824157\n H 0.634160 -0.569637 -0.943189\n H 3.153357 2.101571 -0.052843\n H 6.670988 -1.071697 -0.033256\n H 5.750771 -2.296736 -0.919611\n H 5.743182 -2.294381 0.848434\n H 2.979408 -2.065010 -0.047392"
  },
  {
    "path": "test/qm7/1839.xyz",
    "content": "15\ncharge = 0\n C 0.975232 -0.073470 0.010980\n N 2.413075 -0.101057 0.015878\n C 3.241336 0.976058 0.022208\n N 4.500238 0.631599 0.025602\n C 4.492960 -0.734407 0.021297\n C 3.212694 -1.219861 0.015175\n C 2.676400 -2.601428 0.008844\n H 0.643267 0.964115 0.012686\n H 0.568235 -0.568560 0.895842\n H 0.574408 -0.563651 -0.879410\n H 2.857299 1.986531 0.024025\n H 5.408714 -1.307165 0.022762\n H 3.503668 -3.311284 0.009801\n H 2.065750 -2.806314 -0.876687\n H 2.059013 -2.811785 0.888398"
  },
  {
    "path": "test/qm7/1840.xyz",
    "content": "19\ncharge = 0\n C 0.935098 -0.150512 -0.118940\n C 2.433127 -0.036829 -0.016186\n C 3.091119 1.045910 0.891964\n N 2.365935 1.523259 2.042906\n C 4.090073 -0.063491 1.249290\n N 3.117078 -1.055464 0.789042\n C 3.597486 -2.242890 0.142901\n H 0.520818 0.674892 -0.705088\n H 0.473390 -0.141703 0.870766\n H 0.648224 -1.082188 -0.613752\n H 2.876557 0.030382 -1.026501\n H 3.502862 1.902364 0.356736\n H 1.978945 0.744705 2.563563\n H 1.595083 2.121017 1.770614\n H 4.384317 -0.143498 2.299917\n H 4.994400 -0.023257 0.621135\n H 4.144728 -2.863361 0.857455\n H 4.270580 -2.023269 -0.706428\n H 2.757791 -2.833666 -0.231814"
  },
  {
    "path": "test/qm7/1841.xyz",
    "content": "17\ncharge = 0\n C 1.019777 0.055869 0.374297\n C 2.469269 0.051274 -0.059727\n C 2.891397 -1.164269 -0.905942\n N 3.821376 -0.658556 -1.915128\n C 3.703197 0.606772 -1.874997\n N 2.816302 1.141851 -0.970006\n C 2.975954 2.473521 -0.455705\n H 0.815377 -0.802920 1.018431\n H 0.361239 -0.000868 -0.495450\n H 0.767200 0.956414 0.939702\n H 3.113320 0.128432 0.833656\n H 2.020018 -1.599358 -1.413346\n H 3.349961 -1.956908 -0.311783\n H 4.240982 1.277502 -2.540904\n H 3.335642 3.131393 -1.248633\n H 3.689993 2.515701 0.381072\n H 2.019485 2.868560 -0.106607"
  },
  {
    "path": "test/qm7/1842.xyz",
    "content": "13\ncharge = 0\n C 0.911785 0.041902 -0.049139\n C 2.406395 0.063851 -0.047156\n C 3.139660 1.242599 -0.044562\n N 4.467334 1.274411 -0.042769\n C 5.077228 0.097964 -0.043597\n N 4.496455 -1.095839 -0.046021\n C 3.170451 -1.098381 -0.047770\n H 0.505550 1.054514 -0.048302\n H 0.522403 -0.477173 0.830258\n H 0.524702 -0.474798 -0.930946\n H 2.630936 2.205068 -0.043892\n H 6.163874 0.111112 -0.042146\n H 2.688107 -2.074541 -0.049758"
  },
  {
    "path": "test/qm7/1843.xyz",
    "content": "15\ncharge = 0\n C 0.910826 -0.068876 0.052538\n C 2.237358 -0.061358 0.057328\n C 2.978358 1.253856 0.064181\n N 4.407309 1.080617 0.069410\n C 5.014497 -0.135636 0.068062\n N 4.470606 -1.280824 0.062185\n C 3.030844 -1.351068 0.055995\n H 0.332134 0.849422 0.053406\n H 0.353950 -0.999761 0.047540\n H 2.669897 1.829682 0.945123\n H 2.676960 1.834917 -0.815774\n H 4.986270 1.899315 0.074341\n H 6.103792 -0.076234 0.072739\n H 2.721907 -1.947427 0.922820\n H 2.729094 -1.941233 -0.817584"
  },
  {
    "path": "test/qm7/1844.xyz",
    "content": "15\ncharge = 0\n C 0.989876 -0.054201 0.307172\n C 2.270148 -0.049657 -0.029713\n C 3.114868 1.195928 -0.184039\n N 4.405937 0.672309 -0.553976\n C 4.495057 -0.688132 -0.652148\n N 5.488902 -1.420618 -0.955062\n C 3.132019 -1.245857 -0.322194\n H 0.450039 0.866757 0.499727\n H 0.433445 -0.979484 0.403072\n H 3.156851 1.764885 0.752872\n H 2.705511 1.859248 -0.955845\n H 5.196590 1.265878 -0.730385\n H 6.323037 -0.867809 -1.145301\n H 3.210223 -1.925574 0.529593\n H 2.762286 -1.834062 -1.165362"
  },
  {
    "path": "test/qm7/1845.xyz",
    "content": "15\ncharge = 0\n C 1.035690 -0.030636 0.030594\n C 2.522628 -0.034536 0.027989\n C 3.268113 1.074905 0.037679\n N 4.663286 1.118813 0.035707\n C 5.234846 -0.026212 0.023418\n N 4.617046 -1.227840 0.012613\n C 3.176349 -1.385748 0.013483\n H 0.641120 0.986314 0.041320\n H 0.638021 -0.560981 0.904839\n H 0.634987 -0.543621 -0.852578\n H 2.783788 2.047232 0.048136\n H 6.322677 -0.078383 0.021040\n H 5.190333 -2.052245 0.003491\n H 2.852044 -1.974201 0.887735\n H 2.849064 -1.956761 -0.871164"
  },
  {
    "path": "test/qm7/1846.xyz",
    "content": "15\ncharge = 0\n C 1.024216 -0.081377 0.192642\n C 2.495960 -0.078936 0.012253\n C 3.312055 -1.125697 -0.117965\n N 4.641859 -0.725203 -0.269477\n C 4.755289 0.649944 -0.243782\n N 5.784886 1.385542 -0.348846\n C 3.340613 1.163794 -0.055511\n H 0.629421 -1.099064 0.211731\n H 0.519420 0.459642 -0.615371\n H 0.733180 0.409417 1.127964\n H 3.065385 -2.178678 -0.118052\n H 5.418852 -1.349498 -0.382747\n H 6.633249 0.834993 -0.468728\n H 3.068200 1.821547 -0.887202\n H 3.281616 1.771391 0.853282"
  },
  {
    "path": "test/qm7/1847.xyz",
    "content": "19\ncharge = 0\n C 0.887113 -0.100401 0.025594\n C 2.390551 -0.002940 -0.108072\n C 2.785444 0.045948 -1.579409\n N 4.207376 -0.154331 -1.796435\n C 3.080305 1.095123 0.735703\n N 4.098538 0.117156 1.144446\n C 3.228647 -0.997896 0.731126\n H 0.391062 0.729995 -0.486779\n H 0.580482 -0.077237 1.073911\n H 0.514881 -1.030367 -0.413816\n H 2.411016 1.004827 -1.976148\n H 2.237317 -0.743542 -2.109941\n H 4.754069 0.280274 -1.061174\n H 4.500757 0.221995 -2.686680\n H 2.434901 1.449791 1.550170\n H 3.473375 1.966005 0.198432\n H 4.364259 0.134337 2.119855\n H 2.636644 -1.432000 1.547337\n H 3.744443 -1.793028 0.188170"
  },
  {
    "path": "test/qm7/1848.xyz",
    "content": "17\ncharge = 0\n C 0.996507 0.039099 -0.484422\n C 2.394468 -0.118619 0.083806\n C 2.644055 -1.406370 0.866327\n N 3.631582 -0.991502 1.858109\n C 3.732458 -1.791222 3.049453\n N 3.456023 0.350873 2.104628\n C 2.787423 0.867606 1.150646\n H 0.782874 -0.732528 -1.228114\n H 0.878239 1.008986 -0.973367\n H 0.244791 -0.034218 0.305384\n H 3.124719 -0.039119 -0.735556\n H 3.014830 -2.233919 0.259997\n H 1.712735 -1.726577 1.367928\n H 4.067178 -2.795597 2.782471\n H 2.772589 -1.872721 3.584520\n H 4.467501 -1.342050 3.716301\n H 2.612728 1.936575 1.121089"
  },
  {
    "path": "test/qm7/1849.xyz",
    "content": "17\ncharge = 0\n C 0.925536 0.094727 -0.330459\n C 2.343534 0.069894 0.222985\n C 3.133826 1.306107 -0.196277\n N 3.470059 1.198292 -1.597430\n C 3.591640 -0.016641 -2.198942\n N 3.447941 -1.159117 -1.660082\n C 3.111586 -1.167772 -0.247927\n H 0.382087 0.980168 0.010614\n H 0.368599 -0.787254 -0.005786\n H 0.928072 0.098624 -1.422566\n H 2.295881 0.057123 1.316956\n H 4.040954 1.394621 0.414873\n H 2.542906 2.212681 -0.037341\n H 3.574779 2.025695 -2.153761\n H 3.833148 0.036699 -3.261424\n H 4.035319 -1.274374 0.335886\n H 2.520633 -2.066403 -0.044698"
  },
  {
    "path": "test/qm7/1850.xyz",
    "content": "17\ncharge = 0\n C 1.066841 -0.022769 -0.123345\n C 2.574428 -0.075025 0.006934\n C 3.171567 1.067221 0.833667\n N 4.437563 0.512126 1.256371\n C 4.431396 -0.861174 1.320201\n N 5.307771 -1.656888 1.782449\n C 3.124629 -1.312699 0.715226\n H 0.738633 0.904098 -0.601535\n H 0.587671 -0.082157 0.858318\n H 0.694754 -0.854743 -0.725738\n H 3.025196 -0.024382 -0.990538\n H 2.516867 1.307152 1.685237\n H 3.309380 1.979697 0.247513\n H 5.078237 1.041122 1.823325\n H 6.104794 -1.154339 2.170795\n H 2.461301 -1.617540 1.533177\n H 3.266161 -2.178211 0.069042"
  },
  {
    "path": "test/qm7/1851.xyz",
    "content": "16\ncharge = 0\n C 0.892321 0.071699 -0.083029\n C 2.381959 0.046957 -0.077723\n C 3.222516 1.131973 -0.071119\n N 4.507929 0.676111 -0.067969\n C 4.508553 -0.687739 -0.072443\n C 3.205181 -1.117883 -0.078568\n C 2.731240 -2.530328 -0.084920\n H 0.514930 1.096004 -0.081057\n H 0.476326 -0.435904 0.793068\n H 0.482685 -0.430177 -0.965399\n H 2.999857 2.187719 -0.068458\n H 5.326559 1.254654 -0.063110\n H 5.429416 -1.250050 -0.070959\n H 3.570814 -3.227999 -0.084151\n H 2.120847 -2.748093 -0.967109\n H 2.114448 -2.753853 0.791358"
  },
  {
    "path": "test/qm7/1852.xyz",
    "content": "15\ncharge = 0\n C 0.855539 -0.008471 0.024367\n C 2.343977 -0.025591 0.009144\n C 3.194703 1.052911 -0.041900\n N 4.473322 0.595534 -0.021177\n C 4.475090 -0.775400 0.033251\n C 3.164195 -1.187843 0.056815\n N 2.676371 -2.493807 0.194984\n H 0.475092 1.014322 0.043293\n H 0.458132 -0.528818 0.901593\n H 0.427993 -0.495992 -0.859571\n H 2.972754 2.107614 -0.088735\n H 5.293721 1.169759 -0.046392\n H 5.393306 -1.339578 0.063824\n H 3.365623 -3.196645 -0.026566\n H 1.845563 -2.656294 -0.356029"
  },
  {
    "path": "test/qm7/1853.xyz",
    "content": "16\ncharge = 0\n C 1.017984 -0.071405 0.055211\n C 2.501132 0.001770 0.062129\n C 3.352331 1.080704 0.066928\n C 4.690037 0.601965 0.072726\n C 5.931702 1.431840 0.079136\n C 4.608616 -0.768050 0.071268\n N 3.284628 -1.114488 0.064878\n H 0.599385 0.934986 0.054022\n H 0.626965 -0.590687 0.936478\n H 0.635141 -0.589373 -0.830410\n H 3.046008 2.116875 0.066335\n H 5.682993 2.494541 0.078591\n H 6.555158 1.242290 -0.799027\n H 6.546769 1.241234 0.962970\n H 5.382540 -1.519699 0.074245\n H 2.938311 -2.056503 0.062522"
  },
  {
    "path": "test/qm7/1854.xyz",
    "content": "15\ncharge = 0\n C 1.031890 -0.017110 0.032556\n C 2.521085 -0.045400 -0.014445\n C 3.356556 1.040082 -0.070339\n N 4.647801 0.583886 -0.092115\n C 4.659300 -0.777148 -0.046795\n N 5.889390 -1.452855 -0.101142\n C 3.353348 -1.200440 0.005952\n H 0.658261 1.008302 0.000311\n H 0.647125 -0.480834 0.945816\n H 0.592831 -0.556416 -0.812029\n H 3.131583 2.094704 -0.091159\n H 5.473304 1.139250 -0.225236\n H 6.305810 -1.577035 0.813759\n H 5.787576 -2.361560 -0.529155\n H 3.028740 -2.228727 0.071010"
  },
  {
    "path": "test/qm7/1855.xyz",
    "content": "15\ncharge = 0\n C 0.890913 -0.019579 -0.015707\n C 2.379305 -0.041103 -0.012001\n C 3.245956 1.025881 -0.006082\n N 4.492056 0.511553 -0.004705\n N 4.505158 -0.820912 -0.009312\n C 3.228151 -1.174800 -0.013790\n C 2.833244 -2.608001 -0.019787\n H 0.510571 1.003296 -0.013138\n H 0.478474 -0.527853 0.861014\n H 0.482942 -0.521774 -0.898003\n H 3.065516 2.090030 -0.002835\n H 5.363022 1.010126 -0.000755\n H 3.722862 -3.237561 -0.019690\n H 2.235827 -2.854292 -0.902469\n H 2.231303 -2.860411 0.858080"
  },
  {
    "path": "test/qm7/1856.xyz",
    "content": "13\ncharge = 0\n C 0.970150 0.074909 -0.105064\n C 2.282914 0.105640 0.121388\n C 3.172762 1.260394 0.018336\n N 4.376482 1.033381 0.378417\n N 4.480755 -0.290074 0.879589\n C 4.412314 -1.243809 -0.219481\n C 3.192507 -0.958166 0.587385\n H 0.436301 0.971022 -0.398030\n H 0.393958 -0.836832 -0.005567\n H 2.889245 2.236495 -0.360576\n H 4.934029 -2.179880 -0.055670\n H 4.472810 -0.832481 -1.221202\n H 2.852195 -1.694487 1.304966"
  },
  {
    "path": "test/qm7/1857.xyz",
    "content": "15\ncharge = 0\n C 1.002658 0.143579 -0.340288\n C 2.489940 -0.042568 -0.057727\n C 3.100274 1.131186 0.660911\n N 3.516398 0.910013 1.838520\n N 3.259655 -0.443100 2.198087\n C 4.149675 -1.326906 1.440391\n C 2.768868 -1.114448 0.968445\n H 0.831558 0.999963 -0.996366\n H 0.449984 0.310754 0.586962\n H 0.589886 -0.741348 -0.830337\n H 3.014631 -0.216396 -1.004678\n H 3.200804 2.124376 0.232029\n H 4.407618 -2.254423 1.939097\n H 4.960441 -0.841915 0.906176\n H 2.027709 -1.890156 1.126769"
  },
  {
    "path": "test/qm7/1858.xyz",
    "content": "15\ncharge = 0\n C 0.910365 0.083433 0.202586\n C 2.436017 0.052321 0.167418\n C 3.080346 1.123932 -0.640569\n N 3.847521 0.665528 -1.550353\n N 3.826855 -0.756269 -1.485893\n C 3.045508 -1.120801 -0.538391\n C 2.801843 -2.545000 -0.207293\n H 0.552743 1.000337 0.674136\n H 0.518063 -0.761231 0.772103\n H 0.500147 0.036722 -0.807860\n H 2.821397 0.092027 1.196606\n H 2.944133 2.191857 -0.506577\n H 3.370154 -3.183720 -0.881919\n H 1.739307 -2.791091 -0.296220\n H 3.095901 -2.764435 0.823314"
  },
  {
    "path": "test/qm7/1859.xyz",
    "content": "17\ncharge = 0\n C 1.015626 0.015769 -0.393469\n C 2.468006 -0.131431 0.018753\n C 2.779809 -1.360556 0.867940\n N 3.925016 -0.898234 1.648716\n N 3.799263 0.470896 1.827636\n C 3.015499 0.939854 0.937081\n C 2.769418 2.394052 0.780826\n H 0.696042 -0.828995 -1.008459\n H 0.857548 0.924620 -0.978490\n H 0.362579 0.059403 0.482419\n H 3.095905 -0.141751 -0.885872\n H 3.029793 -2.247640 0.284167\n H 1.914127 -1.590825 1.509723\n H 4.048708 -1.347371 2.544556\n H 3.303887 2.947968 1.551905\n H 1.703155 2.629339 0.850641\n H 3.108019 2.744892 -0.200672"
  },
  {
    "path": "test/qm7/1860.xyz",
    "content": "15\ncharge = 0\n C 0.977141 -0.010334 -0.099993\n N 2.414162 0.026934 -0.093100\n C 3.214076 1.115108 -0.089633\n C 4.517126 0.668653 -0.083216\n C 5.767034 1.479264 -0.077496\n C 4.378596 -0.731778 -0.083382\n N 3.107987 -1.107508 -0.089353\n H 0.597757 1.010512 -0.102216\n H 0.608279 -0.529697 0.786032\n H 0.616814 -0.530390 -0.989117\n H 2.807621 2.115042 -0.091945\n H 5.542660 2.547358 -0.079042\n H 6.385558 1.271214 -0.954758\n H 6.377011 1.271968 0.805908\n H 5.156558 -1.482155 -0.079379"
  },
  {
    "path": "test/qm7/1861.xyz",
    "content": "15\ncharge = 0\n C 0.969064 0.030504 -0.030778\n C 2.295594 0.007338 -0.021667\n C 3.070564 1.302726 -0.012871\n N 4.502370 1.130921 -0.001297\n N 5.171272 -0.019498 0.000356\n C 4.543213 -1.128605 -0.008032\n C 3.059651 -1.289419 -0.020070\n H 0.415003 0.963482 -0.031955\n H 0.390329 -0.886505 -0.037383\n H 2.763273 1.884310 0.866005\n H 2.777746 1.887606 -0.894530\n H 5.089861 1.941526 0.005386\n H 5.163160 -2.019288 -0.005892\n H 2.755066 -1.888017 0.847156\n H 2.768543 -1.882291 -0.895826"
  },
  {
    "path": "test/qm7/1862.xyz",
    "content": "17\ncharge = 0\n C 0.987951 -0.017383 0.399286\n C 2.422206 -0.038469 -0.093065\n C 2.744482 1.158574 -0.972900\n N 4.132292 1.091510 -1.373649\n N 4.563690 -0.042043 -1.988410\n C 3.938507 -1.130232 -1.769423\n C 2.739385 -1.302714 -0.886397\n H 0.784945 0.869175 1.005773\n H 0.769606 -0.897348 1.009659\n H 0.287888 -0.016692 -0.442225\n H 3.099044 0.007738 0.767278\n H 2.586717 2.096127 -0.433298\n H 2.069419 1.151944 -1.846313\n H 4.468388 1.895185 -1.879224\n H 4.350035 -2.007278 -2.262552\n H 2.907853 -2.147666 -0.209234\n H 1.876973 -1.589618 -1.503898"
  },
  {
    "path": "test/qm7/1863.xyz",
    "content": "18\ncharge = 0\n C 0.998785 0.221858 -0.208455\n C 2.468236 0.359928 0.059940\n N 3.399379 -0.673530 -0.382960\n C 3.414096 0.638514 -1.038405\n C 4.641783 1.470182 -0.916009\n C 4.531249 2.934275 -0.605204\n C 5.125525 1.992924 0.397136\n H 0.539735 -0.491305 0.482214\n H 0.818113 -0.130456 -1.228182\n H 0.483745 1.178862 -0.088701\n H 2.710965 0.743146 1.048002\n H 2.912659 -1.349922 -0.963298\n H 2.955520 0.684066 -2.025983\n H 5.420649 1.195447 -1.621610\n H 3.540282 3.321938 -0.399408\n H 5.185708 3.625316 -1.121656\n H 4.551312 1.765463 1.285961\n H 6.195481 2.025094 0.559408"
  },
  {
    "path": "test/qm7/1864.xyz",
    "content": "17\ncharge = 0\n C 0.944008 -0.324205 0.046523\n C 2.438990 -0.255965 -0.043123\n N 3.116124 -0.536683 -1.305831\n C 3.109149 0.830863 -0.786686\n C 4.420650 1.389472 -0.370887\n C 4.977366 2.563194 -1.068705\n N 4.473476 2.685447 0.297703\n H 0.600204 -1.361665 0.085983\n H 0.477689 0.153939 -0.819949\n H 0.580360 0.180770 0.945251\n H 2.969971 -0.663950 0.814341\n H 2.437863 -0.635278 -2.054398\n H 2.448311 1.548249 -1.275345\n H 5.108381 0.651354 0.032200\n H 4.392072 2.986937 -1.879881\n H 6.050645 2.676675 -1.174615\n H 3.553432 3.115146 0.295798"
  },
  {
    "path": "test/qm7/1865.xyz",
    "content": "18\ncharge = 0\n C 1.001701 -0.162272 -0.038083\n C 2.493282 -0.069595 0.084511\n N 3.354031 -0.743290 -0.887454\n C 3.286862 0.723850 -0.869462\n C 4.541835 1.442710 -0.517075\n C 5.620207 1.376111 -1.549606\n C 4.669817 2.103614 0.627928\n H 0.639704 -1.135307 0.305672\n H 0.684443 -0.029881 -1.076644\n H 0.509624 0.607162 0.562623\n H 2.877076 -0.146063 1.098402\n H 2.791985 -1.109755 -1.649823\n H 2.723940 1.185364 -1.681823\n H 5.279099 1.805075 -2.498305\n H 5.882137 0.332947 -1.748786\n H 6.516349 1.911580 -1.233827\n H 3.867996 2.132164 1.357129\n H 5.581601 2.637256 0.873633"
  },
  {
    "path": "test/qm7/1866.xyz",
    "content": "18\ncharge = 0\n C 0.835366 0.051958 -0.176650\n C 2.314630 0.185752 0.025693\n N 3.235265 -0.744746 -0.628970\n C 3.196661 0.652360 -1.058400\n C 4.436344 1.468610 -0.796462\n C 4.171129 2.938391 -0.816275\n C 4.402243 3.768450 0.190984\n H 0.429403 -0.773415 0.415171\n H 0.600764 -0.138215 -1.228163\n H 0.314515 0.965070 0.123190\n H 2.617967 0.427370 1.042329\n H 2.725836 -1.330672 -1.283040\n H 2.701830 0.862649 -2.005984\n H 5.181825 1.218856 -1.562617\n H 4.860495 1.168807 0.165439\n H 3.751554 3.337978 -1.738825\n H 4.820680 3.416503 1.129143\n H 4.188503 4.828374 0.114638"
  },
  {
    "path": "test/qm7/1867.xyz",
    "content": "16\ncharge = 0\n C 0.971908 0.096474 -0.249450\n C 2.455766 0.218763 -0.077531\n N 3.358269 -0.708524 -0.761347\n C 3.312891 0.689318 -1.178488\n C 4.573160 1.483196 -0.932117\n C 4.339700 2.918374 -0.917395\n C 4.128142 4.100129 -0.913695\n H 0.573588 -0.728223 0.348129\n H 0.713340 -0.087374 -1.296273\n H 0.465731 1.012621 0.065014\n H 2.783034 0.449688 0.934064\n H 2.835860 -1.289064 -1.409564\n H 2.806342 0.922246 -2.112422\n H 5.312243 1.242367 -1.704454\n H 5.007386 1.163859 0.020194\n H 3.947320 5.148760 -0.907164"
  },
  {
    "path": "test/qm7/1868.xyz",
    "content": "19\ncharge = 0\n C 0.743996 0.336343 -0.811046\n C 2.072854 0.093465 -0.160946\n N 2.781839 -1.164991 -0.382944\n C 3.321371 0.072480 -0.949046\n C 4.634959 0.551927 -0.405042\n C 4.846191 2.041407 -0.608773\n N 6.162235 2.439517 -0.133206\n H -0.051607 -0.213414 -0.299894\n H 0.757558 0.016796 -1.857155\n H 0.482158 1.397691 -0.788634\n H 2.147549 0.436943 0.869230\n H 2.308149 -1.703501 -1.101351\n H 3.192039 0.212162 -2.022189\n H 5.458407 0.008246 -0.879550\n H 4.675291 0.309029 0.662811\n H 4.016203 2.587868 -0.132043\n H 4.794183 2.270372 -1.679007\n H 6.242363 2.265622 0.861781\n H 6.308854 3.431546 -0.270277"
  },
  {
    "path": "test/qm7/1869.xyz",
    "content": "19\ncharge = 0\n C 0.902250 -0.474432 -0.674135\n C 1.457026 0.903708 -0.468484\n N 2.744285 1.107952 0.204256\n C 2.607106 1.453461 -1.219890\n C 3.341137 0.643734 -2.253071\n C 2.658406 2.946354 -1.445450\n N 4.023974 3.419918 -1.288184\n H 0.480619 -0.858185 0.259164\n H 1.662360 -1.181075 -1.011253\n H 0.101118 -0.463906 -1.418271\n H 0.708733 1.626666 -0.147783\n H 3.219759 0.214088 0.291174\n H 3.394945 -0.414089 -1.992070\n H 4.358513 1.026392 -2.357504\n H 2.852324 0.725373 -3.228444\n H 1.944550 3.422046 -0.757292\n H 2.326577 3.168970 -2.465637\n H 4.309567 3.267796 -0.327266\n H 4.083051 4.414040 -1.466157"
  },
  {
    "path": "test/qm7/1870.xyz",
    "content": "15\ncharge = 0\n C 0.878709 0.192173 -0.181040\n C 2.365932 0.293655 -0.027719\n N 3.251647 -0.605351 -0.767107\n C 3.206227 0.806281 -1.123891\n C 4.482682 1.569345 -0.861485\n C 4.254578 3.001188 -0.736079\n N 4.055775 4.129633 -0.643556\n H 0.484210 -0.653756 0.388099\n H 0.600955 0.055341 -1.229954\n H 0.387365 1.098379 0.181196\n H 2.711669 0.478234 0.987182\n H 2.719645 -1.158709 -1.431103\n H 2.689194 1.086679 -2.038276\n H 5.200605 1.399427 -1.670028\n H 4.943719 1.197561 0.057252"
  },
  {
    "path": "test/qm7/1871.xyz",
    "content": "18\ncharge = 0\n C 0.948724 0.078724 0.013381\n C 2.458292 0.106369 0.117946\n N 2.994737 -0.967033 1.004280\n C 3.836368 -0.178429 1.915752\n C 4.525398 0.866879 1.008663\n C 3.060348 1.326243 0.825401\n C 2.873130 0.948727 2.315303\n H 0.613392 -0.872797 -0.405368\n H 0.588862 0.882065 -0.636197\n H 0.481397 0.188806 0.993756\n H 2.882626 0.024742 -0.890836\n H 3.569049 -1.607740 0.469398\n H 4.371660 -0.784053 2.646290\n H 5.064031 0.501787 0.129302\n H 5.128667 1.590410 1.559041\n H 2.797539 2.307605 0.431374\n H 1.883469 0.660252 2.670877\n H 3.331899 1.677254 2.983527"
  },
  {
    "path": "test/qm7/1872.xyz",
    "content": "15\ncharge = 0\n C 0.953700 -0.058170 -0.329239\n C 2.388152 -0.012792 0.054298\n N 3.066638 1.064868 0.194454\n C 4.419219 0.668023 0.462312\n C 5.126053 -0.104603 -0.614779\n C 4.450230 -0.848371 0.500696\n N 3.070746 -1.180941 0.328976\n H 0.557045 0.954664 -0.348316\n H 0.380671 -0.662182 0.378653\n H 0.828697 -0.499859 -1.322212\n H 4.993091 1.296090 1.131568\n H 6.208498 -0.089374 -0.593422\n H 4.677658 -0.121089 -1.601970\n H 5.018223 -1.439082 1.208437\n H 2.790970 -2.052071 -0.090456"
  },
  {
    "path": "test/qm7/1873.xyz",
    "content": "20\ncharge = 0\n C 0.972784 0.024037 0.038538\n C 2.475190 0.045676 0.017886\n N 3.273160 -0.665546 -0.972771\n C 2.632205 -1.413205 -2.027420\n C 3.288393 0.794065 -0.982445\n C 2.629877 1.573306 -2.091732\n C 4.603206 1.385361 -0.542547\n H 0.608029 -0.926847 0.437773\n H 0.517993 0.167861 -0.940612\n H 0.600997 0.816646 0.693178\n H 2.904733 -0.028870 1.017130\n H 2.424547 -2.423233 -1.664993\n H 3.325172 -1.502958 -2.867563\n H 1.692378 -0.996898 -2.411373\n H 1.668084 1.169854 -2.403532\n H 3.279878 1.601657 -2.971826\n H 2.466803 2.606773 -1.774384\n H 5.051654 0.774072 0.241618\n H 4.470251 2.402918 -0.162894\n H 5.306167 1.428251 -1.380310"
  },
  {
    "path": "test/qm7/1874.xyz",
    "content": "20\ncharge = 0\n C 0.869443 0.073338 0.036714\n C 2.371010 -0.047534 0.040594\n N 3.120120 1.018886 0.748958\n C 4.027271 -0.005576 1.317267\n C 3.095241 -1.152475 0.865865\n C 2.276541 -1.697847 2.021435\n C 3.724329 -2.274075 0.066859\n H 0.570464 0.995472 -0.469477\n H 0.458716 0.095645 1.049411\n H 0.408393 -0.761534 -0.497622\n H 2.723456 -0.080924 -0.998599\n H 2.541569 1.421283 1.478293\n H 4.211548 0.075368 2.392427\n H 4.991923 0.000033 0.799355\n H 1.846429 -0.896797 2.628914\n H 2.908465 -2.303725 2.677595\n H 1.456242 -2.331056 1.671523\n H 4.326089 -1.882107 -0.757422\n H 2.959972 -2.932207 -0.358144\n H 4.375191 -2.890179 0.694865"
  },
  {
    "path": "test/qm7/1875.xyz",
    "content": "18\ncharge = 0\n C 1.007709 -0.042775 0.147704\n C 2.504019 0.012868 -0.012422\n N 3.191632 1.189256 0.572572\n C 4.162895 0.297844 1.244151\n C 3.359653 -0.959040 0.842418\n C 4.066366 -2.066594 0.157413\n C 3.992270 -3.348286 0.493042\n H 0.528208 0.787910 -0.377790\n H 0.724224 0.009948 1.203679\n H 0.610152 -0.974135 -0.264109\n H 2.759909 -0.066190 -1.076395\n H 2.594764 1.656564 1.244755\n H 4.290919 0.459317 2.317034\n H 5.148053 0.352485 0.769954\n H 2.775965 -1.345522 1.683634\n H 4.687873 -1.777422 -0.690000\n H 3.386922 -3.678848 1.331778\n H 4.532765 -4.112149 -0.054008"
  },
  {
    "path": "test/qm7/1876.xyz",
    "content": "16\ncharge = 0\n C 1.011645 0.071513 -0.009929\n C 2.512637 -0.006543 -0.063525\n N 3.263381 1.054948 0.651255\n C 4.169517 0.033879 1.223213\n C 3.225429 -1.104223 0.772249\n C 3.769363 -2.262336 0.104397\n C 4.231979 -3.209629 -0.472485\n H 0.655756 0.981869 -0.499552\n H 0.654246 0.076243 1.024695\n H 0.562101 -0.783379 -0.521104\n H 2.850379 -0.044264 -1.104648\n H 2.680846 1.454677 1.378980\n H 4.357716 0.112088 2.295403\n H 5.126164 0.017326 0.695780\n H 2.580157 -1.418641 1.599312\n H 4.641086 -4.051029 -0.979632"
  },
  {
    "path": "test/qm7/1877.xyz",
    "content": "19\ncharge = 0\n C 1.046780 0.160233 0.393789\n C 2.421385 -0.274567 -0.064223\n N 3.509118 0.698482 0.178356\n C 3.982584 -0.068238 1.340835\n C 3.140762 -1.267890 0.872419\n C 3.929747 -2.344820 0.161823\n N 3.034582 -3.304104 -0.466839\n H 0.693673 1.016267 -0.189172\n H 1.050521 0.447092 1.450239\n H 0.324349 -0.650443 0.264108\n H 2.374988 -0.606300 -1.106928\n H 3.201763 1.642521 0.375768\n H 3.667126 0.324905 2.314562\n H 5.067355 -0.219310 1.365990\n H 2.498691 -1.714760 1.637804\n H 4.638351 -2.797264 0.875067\n H 4.530713 -1.874215 -0.623208\n H 2.555534 -3.855396 0.235245\n H 3.550069 -3.951193 -1.049247"
  },
  {
    "path": "test/qm7/1878.xyz",
    "content": "19\ncharge = 0\n C 0.980918 0.071268 -0.222244\n C 2.472261 0.006911 -0.011083\n N 2.956039 0.210374 1.326120\n C 3.274654 -0.944155 -0.855599\n C 3.362034 0.536913 -1.095778\n C 4.604732 1.304228 -0.753889\n N 4.262294 2.667477 -0.352093\n H 0.470039 -0.696735 0.368259\n H 0.714206 -0.085045 -1.270842\n H 0.590408 1.046382 0.085003\n H 2.451733 -0.368942 1.985716\n H 2.841409 1.181438 1.594175\n H 2.758189 -1.557318 -1.584512\n H 4.123256 -1.413956 -0.373225\n H 2.838196 0.900476 -1.977375\n H 5.301767 1.258961 -1.605756\n H 5.092770 0.820047 0.093913\n H 3.841192 3.165425 -1.128145\n H 5.098203 3.180570 -0.099346"
  },
  {
    "path": "test/qm7/1879.xyz",
    "content": "19\ncharge = 0\n C 0.888914 -0.222202 -0.731953\n C 2.107590 0.474292 -0.171727\n N 1.940174 1.047221 1.134811\n C 3.465452 -0.109245 -0.447842\n C 3.069962 1.180926 -1.111976\n C 2.800072 1.182571 -2.598921\n N 3.723832 2.355111 -0.605195\n H 0.547008 -0.983788 -0.023989\n H 1.073559 -0.722026 -1.683352\n H 0.065293 0.484923 -0.877480\n H 1.682300 0.324930 1.797352\n H 1.193633 1.732707 1.135354\n H 3.526447 -1.004804 -1.055848\n H 4.188508 -0.024843 0.353032\n H 2.386132 0.242891 -2.966039\n H 3.735506 1.359857 -3.139097\n H 2.106394 1.985370 -2.870593\n H 4.601274 2.497958 -1.091839\n H 3.157340 3.180752 -0.761487"
  },
  {
    "path": "test/qm7/1880.xyz",
    "content": "19\ncharge = 0\n C 1.000767 -0.013220 -0.024000\n C 2.502839 -0.117885 -0.000354\n N 3.237538 0.925761 0.754250\n C 4.180807 -0.106358 1.246751\n C 3.244959 -1.243187 0.791919\n C 2.441532 -1.818401 1.939012\n N 3.886338 -2.322531 0.081167\n H 0.692866 0.915277 -0.512646\n H 0.576443 -0.020984 0.983395\n H 0.558867 -0.842522 -0.583044\n H 2.876797 -0.116517 -1.034015\n H 2.660946 1.261853 1.518285\n H 4.424533 -0.061715 2.311432\n H 5.114361 -0.080737 0.675384\n H 2.001314 -1.030126 2.553508\n H 3.091947 -2.425301 2.572488\n H 1.626598 -2.453270 1.577434\n H 4.346706 -1.984563 -0.755720\n H 3.216624 -3.028586 -0.200245"
  },
  {
    "path": "test/qm7/1881.xyz",
    "content": "15\ncharge = 0\n C 1.042885 -0.038481 0.147380\n C 2.542807 -0.115319 0.070118\n N 3.304913 0.945643 0.769318\n C 4.189663 -0.065843 1.383307\n C 3.258244 -1.206618 0.913524\n C 3.836228 -2.340248 0.227476\n N 4.304254 -3.226379 -0.338067\n H 0.682708 0.869344 -0.343169\n H 0.700617 -0.026284 1.186765\n H 0.584939 -0.894700 -0.353698\n H 2.863190 -0.164179 -0.975648\n H 2.725913 1.395507 1.469036\n H 4.330743 0.015744 2.461936\n H 5.168341 -0.088756 0.898990\n H 2.614484 -1.565230 1.721031"
  },
  {
    "path": "test/qm7/1882.xyz",
    "content": "18\ncharge = 0\n C 1.022114 0.358370 0.501743\n C 2.248588 -0.224034 -0.166854\n N 1.998997 -1.581141 -0.656922\n C 2.920909 -1.815515 -1.765001\n C 3.210551 -0.458130 -2.378837\n C 2.022347 0.411714 -2.647492\n C 2.777850 0.555046 -1.362111\n H 0.684077 -0.284601 1.317547\n H 0.202852 0.467551 -0.215749\n H 1.236624 1.346519 0.913678\n H 3.059558 -0.274604 0.573116\n H 1.044548 -1.640419 -0.988785\n H 2.491210 -2.536771 -2.465734\n H 3.855320 -2.245922 -1.385717\n H 4.109920 -0.322418 -2.967534\n H 1.034539 -0.038759 -2.628959\n H 2.135027 1.199767 -3.381337\n H 3.349569 1.458947 -1.186732"
  },
  {
    "path": "test/qm7/1883.xyz",
    "content": "15\ncharge = 0\n C 1.168017 -0.066789 0.039095\n C 2.604042 0.300174 0.053121\n N 3.083385 1.376364 -0.418544\n C 4.524404 1.362514 -0.193935\n C 4.817124 -0.000464 0.403404\n C 4.407975 -1.188863 -0.362419\n N 3.511772 -0.623938 0.663312\n H 0.585826 0.704133 -0.461254\n H 0.809215 -0.196184 1.063122\n H 1.027143 -1.024593 -0.469492\n H 4.793023 2.164380 0.501450\n H 5.054180 1.560074 -1.130767\n H 5.558298 -0.101525 1.187538\n H 4.821213 -2.160572 -0.117343\n H 4.116772 -1.051002 -1.399989"
  },
  {
    "path": "test/qm7/1884.xyz",
    "content": "17\ncharge = 0\n C 1.142926 0.285707 0.444712\n C 2.384603 -0.263806 -0.224840\n N 2.192375 -1.642277 -0.674354\n C 3.053746 -1.858144 -1.831406\n C 3.269455 -0.494936 -2.457085\n N 2.087305 0.325128 -2.680764\n C 2.851378 0.501297 -1.453711\n H 0.841713 -0.348712 1.281230\n H 0.308430 0.341924 -0.261789\n H 1.321361 1.292056 0.828090\n H 3.211800 -0.244065 0.499196\n H 1.222059 -1.804096 -0.906471\n H 2.606461 -2.588119 -2.512369\n H 4.023949 -2.261123 -1.515228\n H 4.093815 -0.340006 -3.144700\n H 1.241741 -0.211745 -2.502128\n H 3.338175 1.463326 -1.331472"
  },
  {
    "path": "test/qm7/1885.xyz",
    "content": "20\ncharge = 0\n C 1.061169 0.178210 0.589639\n C 2.346817 -0.192921 -0.119164\n N 3.425967 0.809438 -0.045874\n C 4.097552 0.061536 1.030901\n C 5.604003 0.025644 0.956777\n C 3.256833 -1.183125 0.641999\n C 3.935530 -2.211161 -0.235477\n H 0.578645 1.029925 0.100818\n H 1.245697 0.445960 1.634390\n H 0.353179 -0.655622 0.575250\n H 2.122634 -0.489398 -1.151744\n H 3.130408 1.750530 0.185359\n H 3.800366 0.404662 2.032707\n H 5.944137 -0.319202 -0.021039\n H 6.018996 -0.632047 1.726160\n H 6.014793 1.026244 1.117765\n H 2.771496 -1.672310 1.490390\n H 4.383254 -1.745752 -1.116640\n H 3.210851 -2.952574 -0.583666\n H 4.723262 -2.746537 0.301569"
  },
  {
    "path": "test/qm7/1886.xyz",
    "content": "18\ncharge = 0\n C 1.050596 0.225633 -0.302336\n C 2.479947 0.058489 0.189459\n N 2.617382 -1.115480 1.049903\n C 3.541282 -0.820364 2.139359\n C 3.568224 0.672264 2.150061\n C 2.980947 1.175373 1.070150\n C 2.837512 2.604696 0.690522\n H 0.738255 -0.656585 -0.866074\n H 0.953037 1.093695 -0.960167\n H 0.372069 0.341441 0.545788\n H 3.137783 0.005619 -0.700157\n H 2.869799 -1.945678 0.535436\n H 4.556466 -1.223197 1.978300\n H 3.184146 -1.243239 3.087150\n H 4.035305 1.250057 2.938886\n H 3.310953 3.259665 1.423245\n H 1.784699 2.891621 0.607182\n H 3.293588 2.799080 -0.286517"
  },
  {
    "path": "test/qm7/1887.xyz",
    "content": "18\ncharge = 0\n C 0.953121 0.138634 0.099805\n C 2.463900 0.070306 0.115421\n N 3.061251 1.185025 0.853471\n C 4.389273 0.715839 1.230577\n C 4.236321 -0.773736 1.564771\n C 3.059745 -1.193525 0.719128\n C 2.619405 -2.430920 0.538498\n H 0.619111 1.088549 -0.322479\n H 0.550933 0.043671 1.112740\n H 0.531193 -0.667639 -0.502071\n H 2.827011 0.144835 -0.920446\n H 2.514797 1.336597 1.696070\n H 4.791786 1.310328 2.051888\n H 5.059498 0.843314 0.373500\n H 3.994741 -0.898729 2.626143\n H 5.132553 -1.365464 1.364698\n H 3.108210 -3.282790 0.999030\n H 1.753669 -2.643504 -0.079556"
  },
  {
    "path": "test/qm7/1888.xyz",
    "content": "19\ncharge = 0\n C 1.155895 0.110911 -0.121728\n C 2.646403 0.072945 0.114310\n N 3.095846 1.153613 0.979724\n C 4.411177 0.748001 1.493898\n C 4.538135 -0.775568 1.293619\n C 3.168143 -1.213474 0.778300\n N 3.237293 -2.420832 -0.017212\n H 0.853809 1.050578 -0.588173\n H 0.611883 0.008573 0.823828\n H 0.842372 -0.705631 -0.777214\n H 3.164514 0.174726 -0.853215\n H 2.442554 1.241214 1.749669\n H 4.508059 1.041836 2.540882\n H 5.196791 1.275069 0.943977\n H 4.825450 -1.308679 2.200808\n H 5.294095 -1.007491 0.536454\n H 2.510883 -1.423087 1.633743\n H 3.818521 -2.273353 -0.835022\n H 2.319195 -2.695761 -0.344047"
  },
  {
    "path": "test/qm7/1889.xyz",
    "content": "19\ncharge = 0\n C 0.863393 0.021416 -0.002133\n C 2.376141 0.061729 -0.062642\n N 2.912086 0.088357 -1.415948\n C 3.104267 1.124615 0.786732\n C 4.157720 0.069714 1.168645\n C 3.157326 -1.019573 0.763197\n N 3.691575 -2.205807 0.158715\n H 0.424936 0.897315 -0.491452\n H 0.502904 -0.002744 1.030115\n H 0.478606 -0.868984 -0.511959\n H 2.679768 0.966483 -1.866026\n H 2.489616 -0.645991 -1.973776\n H 2.498481 1.432794 1.641548\n H 3.449729 2.015495 0.258538\n H 4.533247 0.056094 2.192393\n H 5.001114 0.086899 0.476924\n H 2.547392 -1.308981 1.624975\n H 4.160818 -1.968240 -0.707647\n H 2.973890 -2.890771 -0.041608"
  },
  {
    "path": "test/qm7/1890.xyz",
    "content": "19\ncharge = 0\n C 0.963846 0.033006 0.224555\n C 2.460553 -0.048685 0.074298\n N 3.255870 1.007769 0.749010\n C 4.208137 -0.013709 1.267130\n C 5.534735 0.027330 0.543488\n C 3.237107 -1.140858 0.847000\n N 3.781080 -2.317309 0.225741\n H 0.571025 0.950177 -0.223019\n H 0.676024 0.018952 1.280934\n H 0.475988 -0.812039 -0.269412\n H 2.720667 -0.068324 -0.993006\n H 2.720131 1.415751 1.506864\n H 4.381144 0.051854 2.345880\n H 5.395946 0.028010 -0.541143\n H 6.154234 -0.830891 0.814568\n H 6.071664 0.942697 0.800979\n H 2.647404 -1.459028 1.713200\n H 4.227214 -2.098659 -0.656246\n H 3.065533 -3.009136 0.046079"
  },
  {
    "path": "test/qm7/1891.xyz",
    "content": "20\ncharge = 0\n C 0.952402 0.027834 0.036689\n C 2.470758 0.001528 0.148776\n N 3.139902 0.041194 -1.153287\n C 3.030563 1.146283 0.996831\n C 4.440730 0.698754 1.394858\n C 4.418461 -0.844960 1.335784\n C 2.996217 -1.219932 0.907023\n H 0.616493 0.936356 -0.472520\n H 0.473965 -0.002597 1.019791\n H 0.590894 -0.829313 -0.539634\n H 2.871920 0.878825 -1.658057\n H 2.848528 -0.747853 -1.719628\n H 2.398434 1.267714 1.882155\n H 3.018046 2.099412 0.459868\n H 4.714404 1.071600 2.384247\n H 5.175713 1.090179 0.690675\n H 4.680781 -1.300099 2.293302\n H 5.142162 -1.202394 0.602447\n H 2.360079 -1.389576 1.781485\n H 2.956438 -2.128945 0.299513"
  },
  {
    "path": "test/qm7/1892.xyz",
    "content": "16\ncharge = 0\n C 1.044709 -0.006909 0.011686\n C 2.574531 -0.002546 0.035548\n N 3.010967 -0.053789 1.432403\n C 3.110257 1.162755 -0.771374\n C 3.806381 0.714903 -1.820470\n C 3.808435 -0.754813 -1.798892\n C 3.122148 -1.180103 -0.734374\n H 0.655499 0.880504 0.519561\n H 0.669561 -0.889810 0.532016\n H 0.671913 -0.005814 -1.013766\n H 2.686346 0.773525 1.921276\n H 4.024229 -0.040100 1.471681\n H 2.921971 2.196078 -0.506316\n H 4.297773 1.318203 -2.573505\n H 4.292360 -1.378710 -2.539672\n H 2.946111 -2.202984 -0.428991"
  },
  {
    "path": "test/qm7/1893.xyz",
    "content": "18\ncharge = 0\n C 0.894915 0.011419 -0.112612\n C 2.422816 0.012142 -0.076185\n N 2.957359 0.019529 1.282837\n C 2.956533 -1.210489 -0.858392\n C 3.262699 -0.662927 -2.218001\n C 3.262243 0.665050 -2.225039\n C 2.955690 1.226782 -0.871310\n H 0.497118 -0.872030 0.395887\n H 0.524230 0.005881 -1.141893\n H 0.496501 0.899887 0.386575\n H 2.615404 -0.788696 1.792306\n H 2.614840 0.832869 1.783715\n H 2.232442 -2.032455 -0.879800\n H 3.865628 -1.593958 -0.380047\n H 3.489763 -1.290248 -3.072462\n H 3.488879 1.283435 -3.086102\n H 2.231032 2.047974 -0.901429\n H 3.864519 1.615927 -0.397059"
  },
  {
    "path": "test/qm7/1894.xyz",
    "content": "18\ncharge = 0\n C 1.024995 -0.077095 -0.067144\n C 2.551905 -0.106868 -0.064896\n N 2.996041 0.107410 -1.436333\n C 3.093611 -1.386661 0.625832\n C 3.391540 -0.996226 2.079437\n C 3.533778 0.496105 1.997607\n C 3.089553 0.973520 0.842184\n H 0.628083 -0.853592 -0.729434\n H 0.661609 0.889483 -0.421193\n H 0.631645 -0.253284 0.936166\n H 2.622753 -0.611484 -2.045758\n H 4.006618 0.054352 -1.491263\n H 4.026939 -1.670351 0.130685\n H 2.405778 -2.231204 0.536273\n H 4.282642 -1.489585 2.478595\n H 2.566791 -1.263690 2.752202\n H 3.913352 1.098115 2.815631\n H 3.047568 2.018036 0.554698"
  },
  {
    "path": "test/qm7/1895.xyz",
    "content": "18\ncharge = 0\n C 0.981221 0.107234 -0.342797\n C 2.392780 -0.039413 0.208935\n N 2.522572 -1.212000 1.078844\n C 3.242150 -0.870738 2.307983\n C 4.642897 -1.470320 2.389312\n C 3.253966 0.627663 2.272150\n C 2.806202 1.083051 1.112099\n H 0.715294 -0.761825 -0.949039\n H 0.895346 0.998430 -0.971491\n H 0.264275 0.182075 0.477383\n H 3.085156 -0.086107 -0.649526\n H 2.936810 -2.000065 0.603759\n H 2.675971 -1.225541 3.182421\n H 5.262642 -1.118872 1.559978\n H 4.597039 -2.562723 2.353356\n H 5.134579 -1.192709 3.325583\n H 3.608273 1.228386 3.101226\n H 2.728936 2.123896 0.821902"
  },
  {
    "path": "test/qm7/1896.xyz",
    "content": "18\ncharge = 0\n C 0.859814 -0.055946 -0.238035\n C 2.328811 -0.052224 0.155270\n N 2.692319 -1.253258 0.912482\n C 3.614329 -0.895106 1.981308\n C 3.425531 0.586693 2.124265\n C 4.005185 1.346349 3.261357\n C 2.714348 1.044178 1.100239\n H 0.634359 -0.912900 -0.877717\n H 0.598670 0.852730 -0.788090\n H 0.234090 -0.122970 0.654281\n H 2.925886 0.046421 -0.770783\n H 3.046080 -1.989805 0.320899\n H 4.671649 -1.117854 1.752019\n H 3.378569 -1.430048 2.911348\n H 3.614807 0.980866 4.216878\n H 3.782747 2.411551 3.185972\n H 5.093166 1.226364 3.301074\n H 2.441750 2.080247 0.935434"
  },
  {
    "path": "test/qm7/1897.xyz",
    "content": "18\ncharge = 0\n C 1.051159 0.143587 -0.027772\n C 2.563863 -0.032770 0.072971\n N 3.258112 1.182241 -0.351089\n C 3.507138 1.224576 -1.782641\n C 4.336843 0.051170 -2.288904\n C 3.837802 -1.232327 -1.703431\n C 3.022070 -1.266403 -0.655101\n H 0.730014 0.983228 0.590634\n H 0.529989 -0.758420 0.302867\n H 0.750273 0.339445 -1.059495\n H 2.800753 -0.168631 1.135762\n H 4.143929 1.239740 0.136460\n H 3.987098 2.176542 -2.024329\n H 2.539240 1.225643 -2.294280\n H 5.396527 0.192249 -2.034831\n H 4.298616 0.003815 -3.383252\n H 4.155390 -2.161109 -2.169352\n H 2.653494 -2.220465 -0.286138"
  },
  {
    "path": "test/qm7/1898.xyz",
    "content": "13\ncharge = 0\n C 0.955893 0.028682 -0.002897\n C 2.442427 0.004474 0.133034\n N 3.082211 1.173706 0.149915\n C 4.403626 1.130405 0.271491\n C 5.102378 -0.058177 0.376903\n C 4.340368 -1.214284 0.348463\n N 3.021127 -1.194543 0.227914\n H 0.596500 1.053395 -0.071167\n H 0.493753 -0.466469 0.854117\n H 0.652553 -0.527105 -0.893020\n H 4.918790 2.087866 0.284521\n H 6.179781 -0.083573 0.475685\n H 4.804795 -2.194578 0.425240"
  },
  {
    "path": "test/qm7/1899.xyz",
    "content": "17\ncharge = 0\n C 1.130439 -0.068693 0.123741\n C 2.611863 0.011468 -0.084472\n N 3.179261 1.152855 -0.149134\n C 4.615432 1.165918 -0.337991\n C 5.314491 -0.055762 0.240890\n C 4.675291 -1.313037 -0.318768\n N 3.238615 -1.198937 -0.206852\n H 0.729732 0.939134 0.199244\n H 0.892843 -0.618278 1.039654\n H 0.647212 -0.585824 -0.710360\n H 5.010915 2.077471 0.119418\n H 4.837985 1.245539 -1.411473\n H 5.206409 -0.048065 1.330117\n H 6.383314 -0.043345 0.013930\n H 5.009798 -2.198405 0.229207\n H 4.972373 -1.449269 -1.366830\n H 2.696248 -2.028490 -0.051921"
  },
  {
    "path": "test/qm7/1900.xyz",
    "content": "15\ncharge = 0\n C 1.100635 0.066401 0.048887\n C 2.594387 0.114973 0.037422\n N 3.195224 1.253765 0.042957\n C 4.587723 1.191884 0.031430\n C 5.309964 0.071418 0.015497\n C 4.657978 -1.273733 0.008299\n N 3.216621 -1.089286 0.021644\n H 0.715445 1.082801 0.061023\n H 0.734455 -0.467169 0.931001\n H 0.720356 -0.451421 -0.836637\n H 5.081498 2.158462 0.036391\n H 6.392517 0.108907 0.007315\n H 4.972551 -1.868383 0.879718\n H 4.958384 -1.852116 -0.878933\n H 2.637552 -1.910202 0.018798"
  },
  {
    "path": "test/qm7/1901.xyz",
    "content": "15\ncharge = 0\n C 1.172750 0.096694 0.051043\n C 2.654467 0.053738 -0.016452\n N 3.352765 -1.029299 0.064430\n C 4.698509 -0.654848 -0.040678\n C 5.725944 -1.501730 -0.000790\n C 4.781951 0.858133 -0.205190\n N 3.376623 1.194148 -0.172456\n H 0.789273 -0.913066 0.176505\n H 0.756161 0.528471 -0.863179\n H 0.841452 0.713978 0.890675\n H 5.549683 -2.562257 0.120244\n H 6.747534 -1.154196 -0.087287\n H 5.250896 1.146468 -1.151691\n H 5.336636 1.333364 0.610521\n H 2.995666 2.117194 -0.251884"
  },
  {
    "path": "test/qm7/1902.xyz",
    "content": "15\ncharge = 0\n C 1.078713 -0.039191 -0.016853\n N 2.518458 -0.035674 -0.012706\n C 3.330756 1.070110 -0.006528\n C 4.606097 0.587946 -0.004498\n N 4.597811 -0.777703 -0.009262\n C 3.332888 -1.127067 -0.014139\n C 2.823434 -2.519609 -0.020454\n H 0.720646 0.988943 -0.014488\n H 0.684030 -0.544272 0.867859\n H 0.689142 -0.538404 -0.907142\n H 2.928769 2.070229 -0.004225\n H 5.527711 1.149402 0.000119\n H 3.676752 -3.195238 -0.020238\n H 2.215427 -2.731045 -0.905711\n H 2.210157 -2.737127 0.859678"
  },
  {
    "path": "test/qm7/1903.xyz",
    "content": "19\ncharge = 0\n C 1.037073 -0.084910 0.079149\n C 2.555783 -0.037125 -0.050785\n N 3.001373 0.099389 -1.439420\n C 3.183712 1.105334 0.762366\n C 4.510223 0.513077 1.223403\n N 4.207443 -0.874300 1.558507\n C 3.237418 -1.301483 0.553314\n H 0.582811 0.836470 -0.298619\n H 0.726476 -0.207001 1.121106\n H 0.624391 -0.919972 -0.495393\n H 2.532616 0.883730 -1.879782\n H 2.747273 -0.725722 -1.971738\n H 2.559712 1.337687 1.631931\n H 3.285838 2.015463 0.165825\n H 4.958804 1.029636 2.074045\n H 5.229259 0.528928 0.398629\n H 3.770910 -0.898688 2.472138\n H 2.512659 -1.990119 0.993304\n H 3.756317 -1.834993 -0.250160"
  },
  {
    "path": "test/qm7/1904.xyz",
    "content": "19\ncharge = 0\n C 0.952656 -0.014971 0.073904\n C 2.463121 -0.037084 -0.049588\n N 2.939718 -0.069473 -1.430133\n C 3.252422 1.043814 0.724991\n C 4.275951 -0.024589 1.157479\n N 5.495723 0.039849 0.383825\n C 3.226261 -1.103797 0.769045\n H 0.535478 0.866422 -0.424281\n H 0.635500 0.008905 1.119938\n H 0.511309 -0.902408 -0.391377\n H 2.595016 0.740941 -1.934590\n H 2.572213 -0.888121 -1.904233\n H 2.682289 1.435389 1.569773\n H 3.648787 1.875591 0.138895\n H 4.539511 -0.008680 2.217625\n H 5.256773 -0.013011 -0.601835\n H 6.088295 -0.755024 0.594388\n H 2.644570 -1.442770 1.630169\n H 3.592288 -1.972475 0.216126"
  },
  {
    "path": "test/qm7/1905.xyz",
    "content": "15\ncharge = 0\n C 1.066902 0.151727 -0.228681\n C 2.543057 -0.067908 0.049669\n N 3.151466 1.154017 0.592060\n C 3.539083 0.895963 1.767768\n N 3.336659 -0.407637 2.294605\n C 4.168947 -1.376430 1.555299\n C 2.786788 -1.116857 1.124828\n H 0.932878 0.981374 -0.924144\n H 0.533141 0.390691 0.694429\n H 0.619546 -0.744699 -0.665651\n H 3.050611 -0.312756 -0.889862\n H 4.011135 1.633622 2.410399\n H 4.404126 -2.280525 2.105170\n H 4.976590 -0.970412 0.953215\n H 2.015072 -1.849189 1.336396"
  },
  {
    "path": "test/qm7/1906.xyz",
    "content": "15\ncharge = 0\n C 0.928020 -0.036860 -0.083789\n C 2.435638 0.093111 0.050474\n N 3.113910 -1.133509 -0.387085\n C 3.928925 -0.780475 -1.294815\n N 3.964089 0.563019 -1.583651\n C 3.029096 1.214787 -0.792278\n C 2.739766 2.514606 -0.796543\n H 0.572092 -0.876737 0.514901\n H 0.653045 -0.212610 -1.125573\n H 0.431781 0.875138 0.254444\n H 2.683904 0.256174 1.105933\n H 4.582076 -1.463142 -1.829010\n H 4.501880 0.990353 -2.315164\n H 3.239112 3.213692 -1.456028\n H 1.989046 2.908064 -0.125426"
  },
  {
    "path": "test/qm7/1907.xyz",
    "content": "17\ncharge = 0\n C 1.176019 0.211386 0.355085\n C 2.568543 -0.082663 -0.157157\n N 2.597973 -1.110222 -1.198609\n C 3.562364 -0.714399 -2.098357\n N 3.977045 0.483782 -2.021684\n C 3.250221 1.090786 -0.900835\n C 4.150635 1.938627 -0.029675\n H 0.734063 -0.660543 0.844029\n H 0.522590 0.508443 -0.468134\n H 1.202584 1.022321 1.087829\n H 3.208767 -0.390385 0.684544\n H 2.567210 -2.080254 -0.926747\n H 3.899121 -1.413801 -2.859224\n H 2.468681 1.734367 -1.331912\n H 4.956963 1.332809 0.391321\n H 3.589895 2.389253 0.794213\n H 4.601426 2.740594 -0.616386"
  },
  {
    "path": "test/qm7/1908.xyz",
    "content": "13\ncharge = 0\n C 0.958791 -0.070272 -0.162110\n C 2.270695 -0.017068 0.094112\n N 3.121707 -1.080395 0.346585\n C 4.423353 -0.660351 0.571946\n N 5.469847 -1.336785 0.832817\n C 4.370124 0.802373 0.446442\n C 3.114968 1.171826 0.168269\n H 0.414272 -1.005385 -0.196714\n H 0.409733 0.842946 -0.342854\n H 2.831568 -2.040888 0.364459\n H 5.276479 -2.335944 0.872946\n H 5.244750 1.422143 0.571348\n H 2.736424 2.171902 0.014545"
  },
  {
    "path": "test/qm7/1909.xyz",
    "content": "13\ncharge = 0\n C 1.027465 -0.089236 -0.070738\n C 2.507587 -0.098268 -0.070105\n N 3.210792 -1.176000 -0.070937\n C 4.564314 -0.750569 -0.069926\n N 5.577987 -1.507426 -0.070288\n C 4.610276 0.727534 -0.068335\n C 3.339825 1.134109 -0.068464\n H 0.637713 -1.105419 -0.071859\n H 0.651978 0.446682 -0.948167\n H 0.651204 0.445059 0.807347\n H 5.263176 -2.479980 -0.071441\n H 5.521040 1.306912 -0.067330\n H 2.957054 2.145700 -0.067568"
  },
  {
    "path": "test/qm7/1910.xyz",
    "content": "15\ncharge = 0\n C 0.978865 0.144116 -0.300863\n C 2.447491 -0.011449 0.067546\n N 2.707520 -1.170537 0.896336\n C 3.451742 -0.863766 2.019194\n N 3.971935 -1.624762 2.899086\n C 3.538384 0.604508 2.032744\n C 2.978695 1.093890 0.930424\n H 0.635001 -0.709638 -0.889273\n H 0.826506 1.046270 -0.898507\n H 0.367132 0.211270 0.600661\n H 3.038546 -0.056890 -0.861506\n H 2.744413 -2.091791 0.496507\n H 3.793197 -2.607269 2.698536\n H 4.006831 1.144103 2.842545\n H 2.885954 2.135866 0.653301"
  },
  {
    "path": "test/qm7/1911.xyz",
    "content": "15\ncharge = 0\n C 0.969907 -0.109603 -0.070381\n C 2.445000 0.044940 -0.070654\n C 3.268889 1.141596 -0.074134\n C 2.903777 2.581861 -0.078899\n N 4.585105 0.747174 -0.072633\n C 4.565613 -0.556230 -0.068361\n N 3.298112 -1.034043 -0.066985\n H 0.491141 0.869449 -0.073509\n H 0.613266 -0.646005 0.814996\n H 0.613509 -0.651540 -0.952480\n H 1.821904 2.723149 -0.079884\n H 3.312624 3.083178 -0.960041\n H 3.311749 3.088808 0.799428\n H 5.429926 -1.204262 -0.066109\n H 3.025696 -2.001181 -0.063866"
  },
  {
    "path": "test/qm7/1912.xyz",
    "content": "15\ncharge = 0\n C 0.885533 -0.059647 -0.172394\n C 2.362950 0.050096 -0.128619\n C 3.165989 1.168997 -0.115965\n N 2.685153 2.495803 -0.160859\n C 4.516948 0.729622 -0.093579\n C 4.499358 -0.641135 -0.090224\n N 3.196497 -1.037357 -0.096306\n H 0.469774 0.898212 -0.490195\n H 0.445044 -0.308012 0.800120\n H 0.556194 -0.820396 -0.887037\n H 2.276249 2.789901 0.716072\n H 3.419780 3.145979 -0.399222\n H 5.398155 1.353502 -0.081455\n H 5.305515 -1.356630 -0.083430\n H 2.885342 -1.991056 -0.100106"
  },
  {
    "path": "test/qm7/1913.xyz",
    "content": "15\ncharge = 0\n C 1.141507 0.196303 -0.160163\n C 2.562889 -0.037037 0.199508\n N 3.320494 0.901389 0.604429\n N 4.616019 0.403781 0.915435\n C 5.320576 0.044764 -0.317286\n C 4.644371 -1.008863 0.465597\n C 3.234434 -1.384321 0.105457\n H 0.882050 1.243567 -0.012649\n H 0.481215 -0.426019 0.451689\n H 0.957959 -0.075655 -1.203917\n H 6.400094 0.133719 -0.271268\n H 4.862080 0.375077 -1.243932\n H 5.238247 -1.680506 1.073424\n H 2.805388 -2.092176 0.823354\n H 3.113865 -1.825324 -0.889187"
  },
  {
    "path": "test/qm7/1914.xyz",
    "content": "15\ncharge = 0\n C 1.138822 -0.092360 -0.058751\n C 2.599602 0.109446 0.096021\n N 3.180647 1.207863 -0.214829\n N 4.499870 1.156331 0.189979\n C 4.856615 -0.184071 0.557823\n C 4.598388 -1.303166 -0.403881\n C 3.542266 -0.918838 0.604361\n H 0.677622 0.803794 -0.472450\n H 0.672045 -0.311607 0.907366\n H 0.926128 -0.942131 -0.714975\n H 5.104267 1.641454 -0.457106\n H 5.623559 -0.287883 1.315384\n H 5.133670 -2.225193 -0.217126\n H 4.411603 -1.073377 -1.446447\n H 3.257216 -1.611053 1.386920"
  },
  {
    "path": "test/qm7/1915.xyz",
    "content": "13\ncharge = 0\n C 0.950832 0.097012 0.094841\n C 2.429548 -0.006653 0.097284\n N 3.203014 1.019747 0.102092\n N 4.563326 0.583479 0.103231\n C 4.582714 -0.696289 0.099075\n C 3.229220 -1.238823 0.094818\n C 2.826512 -2.508412 0.089963\n H 0.660914 1.146774 0.097656\n H 0.519876 -0.390076 0.974168\n H 0.523181 -0.384438 -0.789192\n H 5.510298 -1.255751 0.098995\n H 3.537467 -3.327417 0.088636\n H 1.773399 -2.768862 0.087143"
  },
  {
    "path": "test/qm7/1916.xyz",
    "content": "15\ncharge = 0\n C 1.043541 -0.072451 0.051949\n C 2.516999 -0.008159 -0.094078\n N 3.242981 -1.059746 -0.289892\n N 4.528285 -0.705127 -0.382910\n C 4.744179 0.716398 -0.243278\n C 3.328724 1.203566 -0.039968\n C 2.911273 2.457184 0.147028\n H 0.706858 -1.105381 -0.030975\n H 0.542588 0.522141 -0.718864\n H 0.723734 0.323392 1.021318\n H 5.217630 -1.412407 -0.536302\n H 5.202530 1.151546 -1.138853\n H 5.385588 0.951574 0.613899\n H 3.597317 3.295463 0.171503\n H 1.858963 2.676007 0.281723"
  },
  {
    "path": "test/qm7/1917.xyz",
    "content": "17\ncharge = 0\n C 1.129353 0.045510 0.418864\n C 2.459994 -0.207159 -0.250966\n N 2.368151 -1.178969 -1.345972\n N 3.374293 -0.929370 -2.254119\n C 3.781362 0.266410 -2.090208\n C 3.079372 0.994152 -0.976778\n C 3.947550 1.892488 -0.117067\n H 0.737045 -0.864919 0.878810\n H 0.397612 0.399419 -0.310399\n H 1.230008 0.795183 1.207921\n H 3.190361 -0.558182 0.499135\n H 2.373756 -2.152020 -1.075309\n H 4.518245 0.690936 -2.761896\n H 2.269955 1.596197 -1.420402\n H 4.768411 1.328216 0.332653\n H 3.367213 2.347587 0.689803\n H 4.380409 2.704011 -0.706789"
  },
  {
    "path": "test/qm7/1918.xyz",
    "content": "15\ncharge = 0\n C 1.049003 -0.095344 0.044343\n C 2.565636 -0.096296 -0.092752\n N 3.053397 -1.207534 -0.918816\n N 3.419057 -0.768931 -2.152934\n C 3.496662 0.514458 -2.139306\n C 3.080057 1.091159 -0.874273\n C 3.125511 2.365756 -0.487261\n H 0.702001 -0.992741 0.563883\n H 0.576311 -0.052327 -0.939474\n H 0.724251 0.776110 0.617660\n H 3.026644 -0.146282 0.897975\n H 2.486395 -2.041105 -0.965665\n H 3.846869 1.053348 -3.009189\n H 3.511016 3.135117 -1.145635\n H 2.786491 2.678731 0.493453"
  },
  {
    "path": "test/qm7/1919.xyz",
    "content": "17\ncharge = 0\n C 1.123653 0.153048 -0.019671\n C 2.612489 0.085721 0.074375\n N 3.241167 1.169951 0.315144\n N 4.601104 1.141340 0.451758\n C 5.320466 0.082702 -0.221540\n C 4.742832 -1.242403 0.233239\n C 3.256001 -1.264841 -0.094660\n H 0.787483 1.183721 0.086567\n H 0.652437 -0.455277 0.760369\n H 0.772418 -0.238769 -0.980493\n H 4.961300 2.065321 0.273278\n H 6.378266 0.169021 0.037194\n H 5.229521 0.164498 -1.317849\n H 4.891664 -1.333684 1.312449\n H 5.262424 -2.077124 -0.242554\n H 2.728539 -1.988256 0.537046\n H 3.087916 -1.602571 -1.125052"
  },
  {
    "path": "test/qm7/1920.xyz",
    "content": "15\ncharge = 0\n C 0.981519 0.154160 -0.245151\n C 2.444666 0.109012 0.024653\n N 3.105764 1.201380 -0.007033\n N 4.456936 1.177216 0.344594\n C 5.119526 0.118140 0.105313\n C 4.487005 -1.152671 -0.363952\n C 3.113194 -1.211683 0.282256\n H 0.662286 1.180346 -0.420416\n H 0.426448 -0.255353 0.605946\n H 0.727503 -0.461869 -1.113175\n H 6.184781 0.157603 0.324263\n H 5.106787 -2.009199 -0.094581\n H 4.397598 -1.148922 -1.458410\n H 3.208169 -1.370291 1.364505\n H 2.506037 -2.029170 -0.109903"
  },
  {
    "path": "test/qm7/1921.xyz",
    "content": "15\ncharge = 0\n C 1.039476 0.136417 0.053662\n C 2.514270 -0.015537 0.061128\n N 3.315236 0.984078 0.069420\n N 4.652192 0.515854 0.074895\n C 4.654523 -0.765089 0.069892\n C 5.901890 -1.566480 0.073572\n C 3.263927 -1.305437 0.060127\n H 0.778625 1.193965 0.056391\n H 0.590195 -0.342834 0.928639\n H 0.599809 -0.335925 -0.829914\n H 6.765522 -0.902745 0.080910\n H 5.957229 -2.212178 -0.807979\n H 5.947600 -2.219089 0.950575\n H 3.042586 -1.927225 0.934590\n H 3.052209 -1.920284 -0.821598"
  },
  {
    "path": "test/qm7/1922.xyz",
    "content": "15\ncharge = 0\n C 0.880403 0.011134 -0.039015\n C 2.372205 0.002881 -0.047282\n N 2.993312 1.127255 -0.050697\n N 4.327446 1.141793 -0.057987\n C 5.229676 0.003851 -0.063548\n C 4.438185 -1.264171 -0.058841\n C 3.107777 -1.254736 -0.051296\n H 0.516681 1.038166 -0.037000\n H 0.483183 -0.501941 0.843543\n H 0.473425 -0.501943 -0.917114\n H 4.711696 2.066869 -0.060324\n H 5.900487 0.033018 0.811471\n H 5.889931 0.033090 -0.946574\n H 4.995280 -2.194764 -0.061913\n H 2.550413 -2.185611 -0.048023"
  },
  {
    "path": "test/qm7/1923.xyz",
    "content": "15\ncharge = 0\n C 1.035355 0.002718 -0.086883\n C 2.525783 -0.075629 0.243525\n N 3.299791 1.039793 -0.285202\n N 3.621690 1.112585 -1.585965\n C 3.786009 -0.003180 -2.207339\n C 3.690407 -1.277938 -1.531226\n C 3.153359 -1.324379 -0.309652\n H 0.584711 0.899816 0.347694\n H 0.511452 -0.869476 0.314011\n H 0.884351 0.023091 -1.168111\n H 2.646383 -0.047296 1.331525\n H 3.067063 1.947632 0.083843\n H 4.099891 0.068202 -3.242136\n H 4.103290 -2.161548 -2.004982\n H 3.099755 -2.242802 0.263888"
  },
  {
    "path": "test/qm7/1924.xyz",
    "content": "20\ncharge = 0\n C 2.630130 1.262934 -0.362487\n C 1.945897 -0.095167 -0.356963\n C 2.794943 -1.175218 0.257272\n C 2.593217 -2.613199 -0.113696\n C 3.828093 -1.881942 -0.562221\n C 5.160127 -2.245569 0.023805\n N 5.753789 -3.352761 -0.710814\n H 1.994631 2.029261 -0.812529\n H 3.565520 1.227540 -0.926999\n H 2.870594 1.586222 0.654167\n H 1.691708 -0.385020 -1.382769\n H 0.994946 -0.027886 0.184041\n H 3.068549 -0.996595 1.294994\n H 1.835225 -2.843987 -0.853318\n H 2.702235 -3.360467 0.665019\n H 3.864909 -1.617872 -1.615632\n H 5.022863 -2.445487 1.099948\n H 5.839442 -1.389201 -0.051307\n H 5.147271 -4.162975 -0.663163\n H 6.643022 -3.619221 -0.307247"
  },
  {
    "path": "test/qm7/1925.xyz",
    "content": "14\ncharge = 0\n C 1.383172 -0.649078 -0.357075\n C 2.448232 -0.033282 0.137044\n C 3.247415 0.994594 -0.561807\n C 2.724854 1.776892 -1.711547\n C 2.881533 2.459848 -0.375227\n C 3.921472 3.423246 -0.186975\n N 4.766106 4.191178 -0.036455\n H 0.842436 -1.386157 0.224224\n H 1.016736 -0.448986 -1.358274\n H 2.789827 -0.282799 1.139152\n H 4.318536 0.816949 -0.561214\n H 1.707364 1.606527 -2.037873\n H 3.417087 2.056896 -2.494238\n H 1.972930 2.660873 0.180066"
  },
  {
    "path": "test/qm7/1926.xyz",
    "content": "12\ncharge = 0\n C 0.951655 -0.026369 -0.097304\n C 2.151400 -0.066855 -0.081192\n C 3.580770 -0.118373 -0.065892\n C 4.326931 -0.833069 -1.151694\n C 4.349142 0.667991 -1.119753\n C 5.543757 1.349002 -0.724519\n N 6.507002 1.889107 -0.400379\n H -0.112148 0.010009 -0.107132\n H 4.036578 -0.134379 0.917752\n H 3.745205 -1.291522 -1.939609\n H 5.234185 -1.351512 -0.872461\n H 3.749614 1.190579 -1.854616"
  },
  {
    "path": "test/qm7/1927.xyz",
    "content": "20\ncharge = 0\n C 1.269279 -0.244476 0.468328\n C 2.513485 0.154324 -0.311222\n C 3.222081 1.343204 0.279983\n C 4.131040 2.211120 -0.553583\n C 2.866569 2.786342 -0.005037\n C 1.745718 3.133500 -0.945351\n N 3.008618 3.778426 1.032657\n H 0.790773 -1.126101 0.035075\n H 0.534945 0.564935 0.478430\n H 1.515985 -0.478741 1.507747\n H 2.247272 0.358907 -1.352837\n H 3.210544 -0.691571 -0.346505\n H 3.563158 1.181019 1.300939\n H 4.172015 2.010285 -1.618710\n H 5.072850 2.542132 -0.129607\n H 1.635894 2.396977 -1.741634\n H 1.934745 4.108905 -1.399219\n H 0.792083 3.194156 -0.410910\n H 3.848103 3.615279 1.574460\n H 2.225553 3.728099 1.675688"
  },
  {
    "path": "test/qm7/1928.xyz",
    "content": "16\ncharge = 0\n C 2.921481 1.266752 0.334204\n C 2.442740 -0.141346 0.019915\n C 2.979945 -1.171858 0.974090\n C 3.119761 -2.596634 0.572519\n C 4.358654 -1.745296 0.730753\n C 5.234222 -1.979974 1.836998\n N 5.931967 -2.166981 2.733778\n H 2.511405 1.990184 -0.373496\n H 4.011455 1.332791 0.288962\n H 2.614520 1.572463 1.337768\n H 2.730807 -0.416032 -1.001368\n H 1.348083 -0.177678 0.046247\n H 2.745819 -0.999597 2.020243\n H 2.856488 -2.871316 -0.441842\n H 2.952383 -3.366448 1.314252\n H 4.863561 -1.435328 -0.177533"
  },
  {
    "path": "test/qm7/1929.xyz",
    "content": "20\ncharge = 0\n C 1.343840 0.485834 -0.552240\n C 1.911887 -0.625105 0.317378\n C 2.895764 -1.496035 -0.413995\n C 3.177494 -2.894431 0.049007\n C 2.425140 -2.666182 -1.224268\n N 3.091638 -2.950781 -2.453453\n C 2.513205 -2.272900 -3.593980\n H 0.634711 1.105337 0.001957\n H 0.823544 0.076141 -1.422199\n H 2.138673 1.139981 -0.921052\n H 1.096423 -1.250370 0.698740\n H 2.396376 -0.191930 1.199978\n H 3.748255 -0.977500 -0.843857\n H 2.628027 -3.268403 0.905283\n H 4.191767 -3.261751 -0.044680\n H 1.347088 -2.854408 -1.185933\n H 3.115865 -3.950170 -2.612428\n H 2.630459 -1.193041 -3.471709\n H 1.439338 -2.475931 -3.738932\n H 3.041916 -2.564566 -4.503826"
  },
  {
    "path": "test/qm7/1930.xyz",
    "content": "20\ncharge = 0\n C 2.718198 -1.495106 -0.422381\n C 2.106386 -0.115936 -0.243532\n C 2.908308 0.776274 0.676868\n C 4.090983 1.481853 0.104309\n C 2.851983 2.265901 0.447797\n N 3.031937 0.272997 2.017670\n C 1.863903 0.466932 2.850659\n H 2.094523 -2.123809 -1.062227\n H 2.833251 -1.990675 0.543005\n H 3.709084 -1.428944 -0.879848\n H 1.086422 -0.210034 0.146796\n H 2.010065 0.384501 -1.212161\n H 4.323554 1.319936 -0.941729\n H 4.964048 1.614599 0.734173\n H 2.247014 2.653423 -0.363799\n H 2.895929 2.907573 1.320374\n H 3.851241 0.662021 2.462189\n H 1.032670 -0.137979 2.479942\n H 1.517838 1.511598 2.900173\n H 2.082544 0.126965 3.864802"
  },
  {
    "path": "test/qm7/1931.xyz",
    "content": "20\ncharge = 0\n C 3.167275 -1.298060 -0.317238\n C 2.548804 0.044262 0.042310\n C 3.063796 1.193421 -0.795316\n C 2.628931 2.631685 -0.452787\n C 4.039457 3.111786 -0.837919\n C 4.536530 1.672767 -0.643734\n N 5.610852 1.232372 -1.495441\n H 2.756876 -2.104077 0.295437\n H 4.249968 -1.291937 -0.165011\n H 2.983010 -1.550634 -1.365268\n H 2.740720 0.266033 1.099426\n H 1.458646 -0.016412 -0.059154\n H 2.875153 0.998962 -1.859831\n H 2.446535 2.740019 0.619885\n H 1.779905 3.051568 -0.993606\n H 4.508837 3.901523 -0.249976\n H 4.087346 3.388331 -1.895295\n H 4.847117 1.528335 0.398018\n H 5.338099 1.282607 -2.469980\n H 5.871033 0.273439 -1.302829"
  },
  {
    "path": "test/qm7/1932.xyz",
    "content": "20\ncharge = 0\n C 3.416307 -0.150599 -1.235039\n C 2.431528 0.156275 -0.120012\n C 2.835672 -0.215725 1.295098\n C 1.802140 0.223635 2.303171\n C 3.542944 -1.520182 1.566951\n C 4.278590 -0.207168 1.693515\n N 4.719449 0.369862 2.929967\n H 2.979363 0.107686 -2.202183\n H 3.678835 -1.210740 -1.271375\n H 4.340393 0.422818 -1.135029\n H 1.482396 -0.350629 -0.335306\n H 2.205602 1.229721 -0.132882\n H 0.819694 -0.172422 2.029209\n H 1.722104 1.314429 2.340225\n H 2.015668 -0.135727 3.311992\n H 3.792028 -2.176302 0.740766\n H 3.278551 -2.034405 2.484775\n H 4.977940 -0.003601 0.889089\n H 5.499839 -0.152448 3.309234\n H 3.987957 0.364222 3.627322"
  },
  {
    "path": "test/qm7/1933.xyz",
    "content": "20\ncharge = 0\n C 3.337837 -0.016920 1.280297\n C 2.374972 0.179205 0.118545\n C 2.976578 1.000427 -0.989780\n C 2.143687 1.721950 -2.024818\n C 0.642079 1.660607 -2.063077\n C 2.881151 2.505721 -0.991792\n N 3.946127 3.386610 -1.376822\n H 2.888740 -0.615660 2.076318\n H 3.633991 0.943920 1.709815\n H 4.248680 -0.527248 0.954783\n H 1.463047 0.661409 0.483741\n H 2.063668 -0.798506 -0.268384\n H 3.918451 0.608852 -1.369462\n H 2.601418 1.750517 -3.011544\n H 0.292949 0.750924 -2.560011\n H 0.208248 1.676439 -1.061894\n H 0.234797 2.515856 -2.608976\n H 2.257082 2.921655 -0.202990\n H 4.318959 3.127054 -2.280775\n H 4.710140 3.346366 -0.712793"
  },
  {
    "path": "test/qm7/1934.xyz",
    "content": "20\ncharge = 0\n C 3.382895 0.060757 -1.166006\n C 2.526569 -0.035021 0.085777\n C 2.958481 -1.126925 1.043695\n C 2.166262 -1.171970 2.360212\n C 2.251377 -2.640076 2.810367\n C 2.914478 -3.361606 1.615150\n N 2.836265 -2.464418 0.468962\n H 3.021971 0.846530 -1.833781\n H 3.383221 -0.882707 -1.714608\n H 4.420930 0.291645 -0.911413\n H 1.477031 -0.209352 -0.187612\n H 2.541396 0.920195 0.621409\n H 4.022848 -0.983364 1.281334\n H 1.127733 -0.885483 2.163591\n H 2.556259 -0.474552 3.105078\n H 1.259201 -3.046664 3.017638\n H 2.839649 -2.757931 3.722965\n H 2.456166 -4.324045 1.381121\n H 3.970715 -3.552117 1.831873\n H 1.914364 -2.543896 0.048548"
  },
  {
    "path": "test/qm7/1935.xyz",
    "content": "18\ncharge = 0\n C 1.249402 -0.322742 0.317239\n C 2.385539 0.346432 0.174721\n C 2.864156 0.951219 -1.104825\n C 3.157549 2.458726 -0.980273\n C 4.452253 2.658348 -1.760701\n C 5.195279 1.366046 -1.470392\n N 4.136921 0.373063 -1.563874\n H 0.950983 -0.748027 1.268471\n H 0.573291 -0.463628 -0.520756\n H 3.049276 0.470658 1.030889\n H 2.096435 0.779639 -1.870077\n H 3.317013 2.715915 0.071712\n H 2.327196 3.067176 -1.340805\n H 5.005072 3.548013 -1.454441\n H 4.248745 2.733509 -2.832358\n H 5.663826 1.422731 -0.473911\n H 5.986636 1.156898 -2.195916\n H 4.352218 -0.500277 -1.105001"
  },
  {
    "path": "test/qm7/1936.xyz",
    "content": "16\ncharge = 0\n C 1.243395 -0.133760 0.802341\n C 2.325885 0.031450 0.306444\n C 3.653385 0.189677 -0.299597\n C 4.450660 1.341153 0.340217\n C 5.313605 0.664398 1.423835\n C 4.998409 -0.828125 1.298390\n N 4.533289 -0.952670 -0.076620\n H 0.283048 -0.273991 1.239372\n H 3.519525 0.349802 -1.373812\n H 3.788686 2.109258 0.738546\n H 5.079497 1.802058 -0.422260\n H 5.087618 1.035301 2.424136\n H 6.371801 0.851501 1.236045\n H 4.228065 -1.112607 2.030618\n H 5.871512 -1.463306 1.462560\n H 4.057631 -1.830136 -0.245594"
  },
  {
    "path": "test/qm7/1937.xyz",
    "content": "20\ncharge = 0\n C 0.774482 0.545602 -0.210616\n C 2.209867 0.171918 0.120121\n C 3.149502 1.314209 0.507794\n C 4.527009 0.760268 0.813928\n C 3.120539 2.532598 -0.447785\n C 2.301827 3.257748 0.628787\n N 2.643052 2.196803 1.589490\n H 0.189567 -0.348887 -0.435852\n H 0.711026 1.202422 -1.081354\n H 0.281346 1.050671 0.624320\n H 2.654089 -0.353584 -0.733283\n H 2.210963 -0.549217 0.947588\n H 4.952240 0.258503 -0.060572\n H 4.478023 0.034643 1.631200\n H 5.198516 1.564554 1.118566\n H 2.641640 2.385992 -1.416100\n H 4.109980 2.963512 -0.604810\n H 1.236813 3.325794 0.379803\n H 2.651278 4.250684 0.925281\n H 1.866642 1.824768 2.122407"
  },
  {
    "path": "test/qm7/1938.xyz",
    "content": "20\ncharge = 0\n C 1.748628 1.769135 -1.003331\n C 1.929640 0.779885 0.133915\n C 3.279480 0.808959 0.820876\n C 3.436903 -0.174198 1.959920\n C 2.521145 0.076797 3.149011\n C 4.094325 2.040810 0.879175\n N 4.424923 0.977994 -0.071330\n H 0.809116 1.579902 -1.526942\n H 2.565557 1.685976 -1.721878\n H 1.715508 2.799703 -0.641900\n H 1.782816 -0.239358 -0.245393\n H 1.149201 0.939574 0.884961\n H 4.479443 -0.140050 2.297988\n H 3.270184 -1.188016 1.575135\n H 2.733894 -0.626958 3.956937\n H 2.655650 1.088004 3.541947\n H 1.468644 -0.040634 2.883612\n H 4.733578 2.178156 1.746887\n H 3.744006 2.961913 0.427280\n H 5.213849 0.437496 0.268021"
  },
  {
    "path": "test/qm7/1939.xyz",
    "content": "20\ncharge = 0\n C 2.080917 -0.038692 -1.472308\n C 2.430783 -0.499187 -0.066797\n C 3.710579 -1.314752 -0.007960\n C 3.974021 -1.993000 1.348114\n C 3.479992 -3.295498 0.691887\n C 4.273642 -4.561068 0.899933\n N 3.652116 -2.654281 -0.625909\n H 1.158384 0.545884 -1.483215\n H 1.936869 -0.884760 -2.150690\n H 2.876523 0.584022 -1.890666\n H 1.606342 -1.089179 0.351924\n H 2.549143 0.372995 0.587067\n H 4.536528 -0.709683 -0.402118\n H 3.408263 -1.616363 2.201077\n H 5.033343 -2.037272 1.605677\n H 2.425461 -3.479112 0.943054\n H 5.326287 -4.390552 0.662561\n H 3.907669 -5.363942 0.253913\n H 4.197145 -4.902593 1.936496\n H 2.901792 -2.797276 -1.291640"
  },
  {
    "path": "test/qm7/1940.xyz",
    "content": "14\ncharge = 0\n C 2.653263 -1.390427 0.417352\n C 2.399801 -0.138133 0.032064\n C 2.984648 0.574907 -1.074364\n C 2.746884 1.868303 -1.500568\n C 3.560781 2.112788 -2.626322\n C 4.276510 0.964441 -2.862086\n N 3.920995 0.047824 -1.922257\n H 2.148485 -1.823244 1.271093\n H 3.365030 -2.031120 -0.093542\n H 1.673547 0.442444 0.594002\n H 2.054251 2.554239 -1.037068\n H 3.620565 3.022548 -3.202390\n H 5.005962 0.732581 -3.621681\n H 4.290788 -0.882650 -1.857822"
  },
  {
    "path": "test/qm7/1941.xyz",
    "content": "12\ncharge = 0\n C 1.043766 -0.055151 0.048058\n C 2.246329 0.008025 0.051412\n C 3.652427 0.073284 0.055261\n C 4.509088 1.157920 0.057527\n C 5.826180 0.658053 0.061179\n C 5.744654 -0.714505 0.061052\n N 4.431652 -1.055941 0.057473\n H -0.019195 -0.102148 0.045050\n H 4.198074 2.190306 0.056599\n H 6.737325 1.234989 0.063637\n H 6.517656 -1.466036 0.063226\n H 4.065924 -1.990995 0.056536"
  },
  {
    "path": "test/qm7/1942.xyz",
    "content": "16\ncharge = 0\n C 3.389321 0.158066 -1.171766\n C 2.569981 -0.063468 0.097533\n C 2.981700 -1.258402 0.884508\n C 3.588179 -1.363304 2.113178\n C 3.777931 -2.740733 2.391019\n C 3.281767 -3.440386 1.323695\n N 2.805503 -2.532736 0.420677\n H 3.054069 1.052260 -1.702828\n H 3.301062 -0.686619 -1.860051\n H 4.448050 0.277622 -0.932825\n H 1.506638 -0.134158 -0.163551\n H 2.661894 0.808865 0.748773\n H 3.863284 -0.531331 2.743744\n H 4.225327 -3.169719 3.273922\n H 3.226579 -4.500530 1.135642\n H 2.374806 -2.767927 -0.454959"
  },
  {
    "path": "test/qm7/1943.xyz",
    "content": "20\ncharge = 0\n C 2.428311 -1.467185 0.740808\n C 2.496792 -0.094650 0.091700\n C 3.008078 0.999586 1.000979\n C 2.946770 2.452855 0.501494\n C 2.476549 2.802445 1.917666\n N 2.149750 1.390793 2.133892\n C 2.420533 0.850035 3.437301\n H 2.114578 -2.227981 0.022410\n H 1.709769 -1.477610 1.563221\n H 3.401347 -1.768988 1.139529\n H 1.503871 0.196006 -0.267237\n H 3.152267 -0.132565 -0.786896\n H 4.028556 0.752218 1.346984\n H 2.165127 2.590878 -0.247102\n H 3.873232 2.905370 0.151996\n H 1.639297 3.496233 2.034432\n H 3.310604 3.144310 2.551553\n H 1.778756 1.336292 4.177011\n H 3.471150 0.995770 3.749649\n H 2.204654 -0.219703 3.463708"
  },
  {
    "path": "test/qm7/1944.xyz",
    "content": "20\ncharge = 0\n C 3.332137 -0.436680 -1.216210\n C 2.459010 0.083479 -0.089122\n C 2.864792 -0.335474 1.311204\n C 1.892849 0.137500 2.363251\n C 3.619380 -1.592066 1.554134\n N 4.297556 -0.313013 1.566059\n C 4.821477 0.167152 2.821835\n H 3.050162 0.026123 -2.164334\n H 3.230900 -1.517693 -1.339124\n H 4.382807 -0.213580 -1.023182\n H 1.419864 -0.226753 -0.249603\n H 2.452135 1.180545 -0.110140\n H 0.894382 -0.250601 2.146550\n H 1.826085 1.230154 2.366279\n H 2.160188 -0.190109 3.367640\n H 3.879168 -2.264703 0.742828\n H 3.454131 -2.081632 2.513008\n H 5.851480 -0.182888 2.926024\n H 4.264493 -0.167077 3.708234\n H 4.840305 1.259846 2.819570"
  },
  {
    "path": "test/qm7/1945.xyz",
    "content": "20\ncharge = 0\n C 1.671695 1.183217 -0.536867\n C 2.318200 -0.055495 0.064262\n C 2.940903 -0.930023 -0.986710\n C 3.058522 -2.409987 -0.907659\n C 2.581495 -3.246516 0.242167\n N 2.073042 -1.788171 -1.770192\n C 2.324381 -1.848541 -3.190761\n H 1.219210 1.811691 0.233521\n H 0.888578 0.899736 -1.244061\n H 2.404516 1.792187 -1.074077\n H 1.569525 -0.627593 0.616875\n H 3.089993 0.236018 0.785769\n H 3.742635 -0.444148 -1.548008\n H 3.933693 -2.814024 -1.419820\n H 3.358261 -3.337529 1.006376\n H 1.691599 -2.818287 0.703108\n H 2.326646 -4.253931 -0.098017\n H 1.944053 -2.791805 -3.590900\n H 3.394976 -1.774390 -3.441910\n H 1.799078 -1.031608 -3.691706"
  },
  {
    "path": "test/qm7/1947.xyz",
    "content": "18\ncharge = 0\n C 2.399303 -0.770493 -0.739623\n C 2.066218 0.271630 0.010305\n C 2.989995 1.350656 0.456295\n C 2.555415 2.760227 0.028237\n C 3.088134 3.636818 1.157353\n N 2.875159 2.867476 2.376092\n C 3.098230 1.469688 2.008677\n H 1.673063 -1.523965 -1.021479\n H 3.414650 -0.905252 -1.100150\n H 1.034237 0.369193 0.349793\n H 3.984627 1.146478 0.047689\n H 1.461779 2.823297 -0.001354\n H 2.928953 3.026887 -0.962757\n H 2.605527 4.613604 1.226401\n H 4.162975 3.810356 1.025500\n H 1.914199 2.986278 2.670283\n H 2.379438 0.823460 2.518226\n H 4.094799 1.151151 2.328911"
  },
  {
    "path": "test/qm7/1948.xyz",
    "content": "16\ncharge = 0\n C 2.716733 0.985753 -0.350784\n C 2.211477 -0.226974 -0.123481\n C 2.927678 -1.319600 0.495940\n C 2.461253 -2.553655 0.705388\n C 3.489546 -3.423518 1.341417\n N 4.544670 -2.481115 1.702557\n C 4.347451 -1.228761 0.977841\n H 2.127455 1.761470 -0.824131\n H 3.732854 1.242738 -0.072160\n H 1.187088 -0.438844 -0.420637\n H 1.469858 -2.901021 0.440512\n H 3.819792 -4.207067 0.637588\n H 3.101679 -3.945995 2.226107\n H 5.467664 -2.863413 1.569684\n H 5.028999 -1.101277 0.120426\n H 4.500182 -0.363312 1.634943"
  },
  {
    "path": "test/qm7/1949.xyz",
    "content": "16\ncharge = 0\n C 1.218958 -0.115623 0.765793\n C 2.324636 -0.066530 0.297136\n C 3.675214 -0.022892 -0.241278\n C 4.502702 1.140871 0.348166\n C 5.338205 0.488666 1.480349\n N 4.977357 -0.926397 1.543947\n C 4.492335 -1.251673 0.217786\n H 0.234788 -0.154363 1.168849\n H 3.616880 0.040289 -1.331862\n H 3.858115 1.941646 0.709801\n H 5.151283 1.561968 -0.422517\n H 5.175736 0.961766 2.449722\n H 6.404981 0.576890 1.253306\n H 4.216521 -1.047756 2.202073\n H 3.915497 -2.176525 0.218784\n H 5.345723 -1.378736 -0.458135"
  },
  {
    "path": "test/qm7/1950.xyz",
    "content": "14\ncharge = 0\n C 0.953736 0.000756 -0.042293\n C 2.154099 -0.082820 -0.083904\n C 3.564859 -0.115713 -0.133763\n C 4.355923 -1.189289 -0.197208\n C 5.796146 -0.775165 -0.157270\n N 5.779723 0.680671 -0.323318\n C 4.419212 1.133440 -0.040542\n H -0.108173 0.059432 -0.005954\n H 4.016182 -2.216930 -0.213569\n H 6.406601 -1.252216 -0.930076\n H 6.243482 -1.056493 0.807604\n H 5.996911 0.895508 -1.286218\n H 4.105482 1.915312 -0.736518\n H 4.340819 1.554997 0.970442"
  },
  {
    "path": "test/qm7/1951.xyz",
    "content": "18\ncharge = 0\n C 0.966514 0.116934 -0.151124\n C 2.444147 -0.087177 -0.150165\n C 3.104241 -1.011579 -0.838249\n C 2.529579 -2.038304 -1.785674\n C 3.756238 -2.879062 -2.173281\n N 4.921427 -2.014042 -2.013841\n C 4.606929 -1.208794 -0.836332\n H 0.708425 1.132778 -0.468697\n H 0.548354 -0.009810 0.853271\n H 0.457187 -0.581936 -0.816264\n H 3.019734 0.592318 0.476925\n H 2.105880 -1.548346 -2.669784\n H 1.730345 -2.632957 -1.335410\n H 3.708619 -3.282310 -3.185880\n H 3.860246 -3.726817 -1.487164\n H 4.978657 -1.399009 -2.818046\n H 5.166131 -0.271409 -0.836745\n H 4.910548 -1.767679 0.058552"
  },
  {
    "path": "test/qm7/1952.xyz",
    "content": "18\ncharge = 0\n C 1.154095 -0.570809 0.355961\n C 2.586518 -0.133849 0.058981\n C 3.061984 0.982048 0.925777\n C 4.048451 0.958901 1.815820\n C 4.231036 2.290186 2.467527\n N 3.052604 3.033110 2.026536\n C 2.465326 2.360056 0.873692\n H 0.858438 -1.397655 -0.293751\n H 0.443936 0.243898 0.198605\n H 1.056305 -0.901548 1.392399\n H 2.652970 0.174406 -0.992274\n H 3.261670 -0.986323 0.174854\n H 4.668771 0.099671 2.042326\n H 5.184243 2.749010 2.152168\n H 4.266390 2.219663 3.562496\n H 3.250399 4.005658 1.849611\n H 2.711548 2.834501 -0.093306\n H 1.370226 2.345266 0.942796"
  },
  {
    "path": "test/qm7/1953.xyz",
    "content": "20\ncharge = 0\n C 2.536276 0.252785 1.732300\n C 2.489362 0.020751 0.230585\n C 3.031240 1.127822 -0.663385\n C 2.906264 0.728186 -2.124059\n C 2.531286 2.574559 -0.439176\n N 3.910709 3.054701 -0.609736\n C 4.435641 1.703266 -0.363752\n H 2.121551 -0.608041 2.261941\n H 1.954131 1.127915 2.030233\n H 3.557558 0.394348 2.093491\n H 1.451771 -0.172791 -0.068519\n H 3.038715 -0.898932 -0.005873\n H 1.860565 0.546694 -2.390755\n H 3.467895 -0.188832 -2.327043\n H 3.292555 1.515988 -2.774570\n H 2.121024 2.732080 0.565781\n H 1.819070 2.965071 -1.173607\n H 4.209782 3.765018 0.044608\n H 4.756280 1.526360 0.670157\n H 5.242916 1.398571 -1.037999"
  },
  {
    "path": "test/qm7/1954.xyz",
    "content": "20\ncharge = 0\n C 1.050696 0.164580 0.005845\n C 2.543657 -0.116300 0.051495\n C 3.002318 -1.069641 -1.029608\n C 4.467496 -1.555334 -1.013081\n C 3.990630 -2.977332 -1.366858\n N 4.217387 -3.299321 -2.761183\n C 2.558618 -2.547710 -0.948799\n H 0.743773 0.839449 0.808143\n H 0.473062 -0.758189 0.109351\n H 0.765740 0.626434 -0.943835\n H 2.810982 -0.539028 1.028085\n H 3.100606 0.824119 -0.036142\n H 2.749210 -0.649317 -2.009765\n H 4.893882 -1.504511 -0.007886\n H 5.170299 -1.100227 -1.714058\n H 4.424305 -3.781301 -0.767388\n H 3.859125 -2.564509 -3.361050\n H 3.726654 -4.149312 -3.013954\n H 2.330499 -2.836869 0.082090\n H 1.740962 -2.877980 -1.594102"
  },
  {
    "path": "test/qm7/1955.xyz",
    "content": "14\ncharge = 0\n C 0.934349 0.216128 0.015297\n C 2.230927 0.061113 0.278552\n C 2.935151 -1.196080 0.435638\n C 4.282199 -1.313019 0.708689\n N 4.589227 -2.635316 0.786460\n C 3.467168 -3.383098 0.569165\n C 2.426512 -2.525067 0.348993\n H 0.498175 1.202145 -0.084492\n H 0.267721 -0.630311 -0.108917\n H 2.844960 0.952260 0.391629\n H 5.031229 -0.549823 0.850591\n H 5.502273 -3.005426 0.975024\n H 3.500408 -4.460543 0.588791\n H 1.407612 -2.815354 0.146980"
  },
  {
    "path": "test/qm7/1956.xyz",
    "content": "12\ncharge = 0\n C 0.895260 0.099615 0.068920\n C 2.098667 0.085743 0.071601\n C 3.511674 0.054500 0.075737\n C 4.350772 1.150411 0.078540\n N 5.628230 0.693411 0.082096\n C 5.641077 -0.672371 0.081724\n C 4.344155 -1.103094 0.077843\n H -0.168393 0.113088 0.067117\n H 4.118080 2.202492 0.078185\n H 6.444480 1.277089 0.084638\n H 6.567020 -1.223940 0.084240\n H 4.006398 -2.126754 0.076558"
  },
  {
    "path": "test/qm7/1957.xyz",
    "content": "16\ncharge = 0\n C 1.988744 -0.702577 -1.326458\n C 2.345382 -0.034019 -0.002584\n C 2.930072 1.331251 -0.164726\n C 2.350097 2.518969 0.208196\n N 3.197408 3.535359 -0.128645\n C 4.316902 3.025638 -0.712989\n C 4.182219 1.662132 -0.751921\n H 1.576696 -1.702283 -1.165981\n H 2.868865 -0.801021 -1.966295\n H 1.249852 -0.112098 -1.873241\n H 3.050301 -0.672162 0.542200\n H 1.451126 0.032890 0.624596\n H 1.403698 2.712718 0.688672\n H 3.024442 4.509301 0.036255\n H 5.116041 3.666395 -1.049684\n H 4.907375 0.971097 -1.155005"
  },
  {
    "path": "test/qm7/1958.xyz",
    "content": "13\ncharge = 0\n C 1.412439 -0.800317 -0.456965\n C 2.164555 0.078694 0.198938\n C 2.948772 -0.197533 1.389198\n N 3.657764 0.783786 1.943141\n N 4.252892 0.228153 2.993179\n C 3.956791 -1.079623 3.142686\n C 3.107927 -1.400298 2.117112\n H 0.856728 -0.511137 -1.340090\n H 1.324181 -1.833645 -0.139026\n H 2.228278 1.105383 -0.149722\n H 4.850189 0.791870 3.571418\n H 4.363553 -1.669017 3.949264\n H 2.666341 -2.363096 1.921158"
  },
  {
    "path": "test/qm7/1959.xyz",
    "content": "11\ncharge = 0\n C 1.028058 0.041255 -0.060312\n C 2.229150 0.013557 -0.063035\n C 3.644397 -0.065244 -0.066112\n N 4.402827 1.030781 -0.071023\n N 5.646601 0.570812 -0.072607\n C 5.727902 -0.775510 -0.068939\n C 4.437258 -1.235384 -0.064609\n H -0.035381 0.078389 -0.057940\n H 6.405609 1.229320 -0.076264\n H 6.674366 -1.292177 -0.069667\n H 4.098914 -2.257608 -0.060891"
  },
  {
    "path": "test/qm7/1960.xyz",
    "content": "15\ncharge = 0\n C 3.546478 -0.203513 -0.945074\n C 2.431051 0.209306 0.009515\n C 2.887958 1.150098 1.072632\n N 2.502926 2.418646 1.064937\n N 3.101530 2.969064 2.123032\n C 3.859505 2.097527 2.814681\n C 3.749960 0.895243 2.161787\n H 3.174001 -0.893704 -1.705747\n H 4.361220 -0.699765 -0.412290\n H 3.964410 0.668733 -1.452449\n H 2.001771 -0.683456 0.476202\n H 1.625431 0.696713 -0.544250\n H 2.945504 3.940484 2.322946\n H 4.403536 2.389044 3.699340\n H 4.220799 -0.035848 2.433149"
  },
  {
    "path": "test/qm7/1961.xyz",
    "content": "15\ncharge = 0\n C 2.690850 1.277424 0.401277\n C 2.254573 0.027081 0.347600\n C 2.900874 -1.055353 -0.444113\n C 3.351470 -2.281060 0.361692\n C 3.129195 -3.355636 -0.663430\n N 2.367439 -2.988142 -1.614880\n N 1.964824 -1.690832 -1.383677\n H 2.189629 2.028880 0.999790\n H 3.570117 1.593750 -0.151820\n H 1.365491 -0.268386 0.900557\n H 3.768742 -0.645882 -0.984553\n H 2.699548 -2.444913 1.230318\n H 4.376289 -2.203306 0.724490\n H 3.492972 -4.374120 -0.614523\n H 1.819157 -1.199712 -2.253808"
  },
  {
    "path": "test/qm7/1962.xyz",
    "content": "13\ncharge = 0\n C 0.892152 -0.038588 0.008375\n C 2.092122 -0.081297 -0.007402\n C 3.552310 -0.100278 -0.022105\n C 4.131032 -1.291714 -0.808212\n C 4.418837 -0.623784 -2.121074\n N 4.386694 0.645540 -2.064766\n N 4.126854 1.037902 -0.768296\n H -0.171765 -0.002561 0.019437\n H 3.916000 -0.082477 1.007634\n H 3.439452 -2.130967 -0.878218\n H 5.057859 -1.650208 -0.346944\n H 4.681718 -1.126079 -3.042994\n H 3.558524 1.873510 -0.763025"
  },
  {
    "path": "test/qm7/1963.xyz",
    "content": "17\ncharge = 0\n C 1.652591 0.813458 -1.079276\n C 2.426320 0.077337 0.001735\n C 2.904272 -1.295080 -0.429306\n C 3.637905 -2.101819 0.644993\n C 3.198225 -3.488811 0.279631\n N 2.192963 -3.507711 -0.501934\n N 1.799710 -2.209774 -0.753099\n H 1.358175 1.810592 -0.745527\n H 0.739294 0.275464 -1.345467\n H 2.252510 0.932681 -1.986532\n H 1.801499 -0.041422 0.892937\n H 3.298609 0.669008 0.300227\n H 3.565760 -1.187894 -1.305776\n H 3.277391 -1.839903 1.649661\n H 4.719291 -1.960032 0.634473\n H 3.609759 -4.414464 0.661809\n H 1.427535 -2.138341 -1.688657"
  },
  {
    "path": "test/qm7/1964.xyz",
    "content": "20\ncharge = 0\n C 1.177870 0.114052 -0.536087\n C 2.611432 -0.392350 -0.544111\n C 2.885034 -1.360966 0.570793\n C 2.649780 -2.817315 0.433280\n N 3.995094 -2.278949 0.427048\n C 4.783576 -2.525323 1.618444\n C 5.890074 -1.501216 1.758425\n H 1.002363 0.819908 -1.350765\n H 0.942259 0.626093 0.401103\n H 0.468680 -0.710374 -0.647999\n H 3.306636 0.450974 -0.463078\n H 2.837907 -0.887958 -1.492575\n H 2.727314 -0.963862 1.575873\n H 2.298575 -3.224032 -0.510425\n H 2.328011 -3.363486 1.317482\n H 5.210080 -3.530131 1.532867\n H 4.151752 -2.522062 2.524195\n H 6.535320 -1.511692 0.877872\n H 6.501487 -1.709224 2.639438\n H 5.479368 -0.493675 1.863610"
  },
  {
    "path": "test/qm7/1965.xyz",
    "content": "15\ncharge = 0\n C 1.515214 -0.388750 0.923254\n C 1.746274 -0.329715 -0.379716\n C 2.968423 -0.823927 -1.056361\n C 3.774434 -1.944675 -0.502185\n N 3.013333 -2.121357 -1.713550\n C 1.948290 -3.005637 -1.806286\n N 0.794206 -2.796484 -2.277754\n H 0.604900 0.016303 1.349449\n H 2.222166 -0.838304 1.612128\n H 1.013479 0.152337 -1.023035\n H 3.502937 -0.059134 -1.617549\n H 3.400501 -2.424301 0.397749\n H 4.854099 -1.940354 -0.611308\n H 2.213872 -4.018578 -1.493372\n H 0.678763 -1.819436 -2.546884"
  },
  {
    "path": "test/qm7/1966.xyz",
    "content": "17\ncharge = 0\n C 1.511392 -0.145995 1.863927\n C 2.250765 -0.292294 0.543276\n C 2.489692 -1.729655 0.184179\n C 1.547758 -2.519825 -0.618820\n N 2.785861 -2.022893 -1.226301\n C 3.785174 -3.002127 -1.424305\n N 4.709946 -2.922765 -2.271221\n H 1.350237 0.905750 2.108304\n H 2.074431 -0.593689 2.687337\n H 0.534487 -0.634840 1.826930\n H 3.214695 0.224954 0.592796\n H 1.687668 0.177435 -0.268033\n H 3.072345 -2.297582 0.909771\n H 0.646230 -2.059827 -1.008874\n H 1.476554 -3.587529 -0.428589\n H 3.734034 -3.890572 -0.778549\n H 4.615931 -2.050347 -2.795418"
  },
  {
    "path": "test/qm7/1967.xyz",
    "content": "15\ncharge = 0\n C 1.812959 -1.069962 -1.035080\n C 1.764737 0.148937 -0.513449\n C 2.808191 1.163041 -0.704711\n C 2.514669 2.604994 -0.807447\n N 3.053392 2.073525 0.439662\n N 4.439738 2.355458 0.535339\n C 4.838576 2.384210 1.732416\n H 1.013089 -1.783682 -0.879643\n H 2.654030 -1.394771 -1.639416\n H 0.915182 0.451993 0.093406\n H 3.708370 0.836632 -1.216563\n H 1.493097 2.960556 -0.735333\n H 3.190544 3.204041 -1.407289\n H 5.890635 2.589256 1.908962\n H 4.168394 2.212771 2.576438"
  },
  {
    "path": "test/qm7/1968.xyz",
    "content": "17\ncharge = 0\n C 2.642680 0.210421 1.880010\n C 2.209582 -0.127729 0.461944\n C 2.947011 -1.313544 -0.086720\n C 2.474395 -2.694045 0.078237\n N 2.321443 -2.014407 -1.216266\n N 3.312484 -2.471157 -2.121755\n C 2.917670 -2.438301 -3.319820\n H 2.099185 1.077263 2.261585\n H 3.710160 0.442643 1.924690\n H 2.458707 -0.626478 2.558649\n H 2.377489 0.731320 -0.196737\n H 1.136605 -0.337701 0.430540\n H 4.025062 -1.205544 -0.177454\n H 1.534901 -2.896670 0.581056\n H 3.215242 -3.484346 0.114497\n H 3.610279 -2.766822 -4.089627\n H 1.918895 -2.095913 -3.596727"
  },
  {
    "path": "test/qm7/1969.xyz",
    "content": "20\ncharge = 0\n C 0.962685 0.269574 0.108833\n C 2.466907 0.047448 0.093386\n C 2.934920 -0.830198 -1.044263\n C 4.405589 -1.275572 -1.082197\n N 3.964057 -2.603466 -1.532698\n C 2.599258 -2.339202 -1.039412\n C 1.488158 -2.869662 -1.910761\n H 0.665623 0.924956 0.930700\n H 0.423053 -0.673584 0.228251\n H 0.621511 0.728706 -0.823114\n H 2.783269 -0.399806 1.043245\n H 2.979168 1.014753 0.029058\n H 2.643685 -0.394930 -2.006261\n H 4.848113 -1.264409 -0.075831\n H 5.082198 -0.759871 -1.769294\n H 4.439411 -3.392122 -1.112653\n H 2.454281 -2.675622 0.000584\n H 1.616060 -2.521904 -2.938287\n H 0.510167 -2.542215 -1.547574\n H 1.491787 -3.963383 -1.923422"
  },
  {
    "path": "test/qm7/1970.xyz",
    "content": "20\ncharge = 0\n C 1.352584 0.359240 -0.063791\n C 2.371339 0.141826 -1.172328\n C 3.284448 -1.040864 -0.945223\n C 4.244742 -0.894565 0.206625\n N 3.795227 -1.661702 -2.169579\n C 2.870576 -2.416468 -1.320352\n C 1.542979 -2.793316 -1.907202\n H 0.702511 1.206458 -0.293169\n H 1.831687 0.567185 0.895834\n H 0.718433 -0.521498 0.066524\n H 2.995093 1.036647 -1.286031\n H 1.864325 0.010819 -2.130033\n H 3.720636 -0.741738 1.153208\n H 4.905926 -0.035874 0.050707\n H 4.866196 -1.787518 0.313814\n H 4.748542 -1.982072 -2.034242\n H 3.316086 -3.198942 -0.706850\n H 1.126712 -1.983973 -2.506739\n H 0.825842 -3.050022 -1.122686\n H 1.651305 -3.664015 -2.559708"
  },
  {
    "path": "test/qm7/1971.xyz",
    "content": "19\ncharge = 0\n C 2.822895 1.313879 0.126627\n C 2.345126 -0.124627 -0.006003\n C 2.937962 -1.033314 1.033476\n C 3.092900 -2.525540 0.801494\n N 2.701983 -3.207658 -0.395090\n C 4.299102 -1.655708 0.828217\n N 5.287986 -1.808873 1.853659\n H 2.378296 1.955992 -0.637599\n H 3.909770 1.375053 0.026102\n H 2.558093 1.728308 1.103275\n H 2.594513 -0.501764 -1.003372\n H 1.250471 -0.153772 0.058519\n H 2.711003 -0.761851 2.062423\n H 2.955224 -3.131298 1.695085\n H 3.242902 -2.912676 -1.194697\n H 1.722017 -3.072163 -0.607030\n H 4.730853 -1.460809 -0.153320\n H 4.946967 -2.387822 2.608654\n H 5.555457 -0.914647 2.245319"
  },
  {
    "path": "test/qm7/1972.xyz",
    "content": "20\ncharge = 0\n C 0.635989 0.232751 0.370669\n C 2.058787 0.121822 -0.154251\n C 2.824937 -1.058317 0.399964\n C 3.065189 -1.062334 1.889927\n N 3.793347 0.127129 2.303314\n C 2.624838 -2.391169 -0.253762\n C 3.913004 -1.646121 -0.452498\n H 0.105546 1.057181 -0.111608\n H 0.621303 0.422688 1.446352\n H 0.070123 -0.684301 0.183309\n H 2.606799 1.038595 0.082480\n H 2.039788 0.036986 -1.246262\n H 3.569557 -2.006467 2.152161\n H 2.105198 -1.068074 2.417330\n H 4.711591 0.140276 1.875261\n H 3.928468 0.138197 3.305927\n H 1.936359 -2.444145 -1.089120\n H 2.643734 -3.279587 0.367189\n H 4.099688 -1.199928 -1.422281\n H 4.798355 -2.034183 0.039210"
  },
  {
    "path": "test/qm7/1973.xyz",
    "content": "20\ncharge = 0\n C 1.047756 0.119352 0.409346\n C 2.506603 -0.254518 0.207497\n C 2.806429 -0.740877 -1.196969\n C 4.226997 -1.299446 -1.397007\n N 3.698066 -2.650548 -1.203950\n C 4.242428 -3.722499 -1.984536\n C 2.344253 -2.180340 -1.500700\n H 0.858795 0.450898 1.432865\n H 0.387702 -0.729660 0.211523\n H 0.751690 0.930088 -0.262693\n H 2.798484 -1.034428 0.919218\n H 3.140230 0.613762 0.423109\n H 2.495836 0.006109 -1.930766\n H 5.000083 -0.995972 -0.682972\n H 4.598110 -1.128332 -2.420542\n H 5.284074 -3.898167 -1.703110\n H 4.209889 -3.521168 -3.071595\n H 3.686353 -4.644085 -1.793259\n H 1.555986 -2.612855 -0.875430\n H 2.068836 -2.310125 -2.559837"
  },
  {
    "path": "test/qm7/1974.xyz",
    "content": "15\ncharge = 0\n C 1.185602 0.648229 0.486915\n C 2.047690 -0.080383 -0.208158\n C 3.107735 -0.933976 0.395845\n C 2.976298 -2.444136 0.075150\n N 4.338905 -2.941974 -0.107122\n C 5.066392 -1.908202 -0.227416\n N 4.437841 -0.682786 -0.162148\n H 0.411507 1.230286 0.001116\n H 1.220714 0.683137 1.571696\n H 1.999953 -0.097553 -1.295160\n H 3.115980 -0.783643 1.484796\n H 2.415370 -2.593211 -0.855851\n H 2.455189 -2.990497 0.862288\n H 6.135308 -1.949068 -0.418180\n H 4.956627 0.114777 0.169540"
  },
  {
    "path": "test/qm7/1975.xyz",
    "content": "13\ncharge = 0\n C 0.895864 0.013933 0.101770\n C 2.096362 0.024068 0.075634\n C 3.554307 0.042851 0.046828\n C 4.179350 -1.138970 -0.755082\n N 4.588049 -0.583693 -2.039227\n C 4.490284 0.675771 -1.928915\n N 4.085140 1.181302 -0.708487\n H -0.168408 0.001119 0.119765\n H 3.924897 0.061537 1.075044\n H 3.475019 -1.961105 -0.888100\n H 5.058933 -1.528399 -0.232431\n H 4.748504 1.367768 -2.725283\n H 3.547109 2.034627 -0.700015"
  },
  {
    "path": "test/qm7/1976.xyz",
    "content": "15\ncharge = 0\n C 1.101962 -0.092552 -0.039158\n C 2.591465 0.040911 -0.101272\n C 3.245200 0.212906 -1.249799\n C 2.693412 0.308077 -2.656147\n N 3.842960 0.495881 -3.540617\n C 4.862522 0.505955 -2.779845\n N 4.617494 0.349228 -1.439102\n H 0.761883 -0.225524 0.988419\n H 0.739806 -0.952732 -0.614122\n H 0.590873 0.791532 -0.437699\n H 3.152539 -0.005093 0.826989\n H 1.992585 1.144314 -2.763733\n H 2.141392 -0.595707 -2.939849\n H 5.882045 0.628597 -3.130731\n H 5.309271 0.334996 -0.712945"
  },
  {
    "path": "test/qm7/1977.xyz",
    "content": "19\ncharge = 0\n C 1.695317 -1.244828 0.356794\n C 2.572350 -0.004181 0.293405\n C 3.305831 0.164756 -1.015422\n C 4.310334 -0.900801 -1.376929\n N 5.365067 -0.944515 -0.377267\n C 2.649246 0.913237 -2.103570\n N 3.769698 1.509218 -1.372689\n H 1.140516 -1.279396 1.297114\n H 2.291791 -2.157754 0.297939\n H 0.969753 -1.262741 -0.461129\n H 3.310845 -0.037504 1.100203\n H 1.955987 0.888009 0.456790\n H 4.670394 -0.689989 -2.394180\n H 3.816488 -1.877304 -1.405472\n H 5.875066 -0.068563 -0.400032\n H 6.027039 -1.680966 -0.584748\n H 1.650056 1.297067 -1.919361\n H 2.857185 0.668859 -3.140566\n H 3.419746 2.183996 -0.699990"
  },
  {
    "path": "test/qm7/1978.xyz",
    "content": "17\ncharge = 0\n C 3.548115 -0.646541 0.965269\n C 2.507445 -0.202834 -0.048361\n C 2.977960 0.919048 -0.953861\n C 1.922277 1.409695 -1.968232\n N 2.040221 2.866708 -2.023844\n C 2.789741 3.185961 -1.049770\n N 3.252500 2.169851 -0.240624\n H 3.182000 -1.476308 1.573545\n H 3.806779 0.167932 1.647148\n H 4.466763 -0.978579 0.472281\n H 1.599591 0.129338 0.465758\n H 2.220251 -1.051251 -0.679707\n H 3.885335 0.591646 -1.484029\n H 0.911794 1.147487 -1.628568\n H 2.053187 0.973249 -2.960300\n H 3.042789 4.214566 -0.806618\n H 4.151440 2.290110 0.198111"
  },
  {
    "path": "test/qm7/1979.xyz",
    "content": "15\ncharge = 0\n C 3.518219 -0.549508 -0.984547\n C 2.407303 0.079073 -0.147225\n C 2.805555 1.334283 0.542509\n C 2.401430 2.633491 0.398781\n N 3.071938 3.459488 1.260424\n C 3.878229 2.678431 1.925111\n N 3.758398 1.385122 1.530071\n H 3.165471 -1.456024 -1.481442\n H 4.379336 -0.825621 -0.370275\n H 3.868468 0.146493 -1.749369\n H 2.043134 -0.651545 0.585314\n H 1.553733 0.314099 -0.787482\n H 1.656220 3.013833 -0.284042\n H 4.566469 2.986511 2.698487\n H 4.269898 0.602781 1.898975"
  },
  {
    "path": "test/qm7/1980.xyz",
    "content": "13\ncharge = 0\n C 2.598590 -1.186918 0.488130\n C 2.119614 0.023040 0.212416\n C 2.904253 1.242297 0.218428\n C 2.463299 2.513393 -0.057209\n N 3.558822 3.319507 0.075950\n C 4.602044 2.523152 0.420343\n N 4.246303 1.273937 0.514581\n H 1.959536 -2.060814 0.466646\n H 3.643371 -1.324643 0.741307\n H 1.068979 0.143062 -0.039611\n H 1.493255 2.896919 -0.327806\n H 3.584983 4.314944 -0.056710\n H 5.595272 2.913323 0.588445"
  },
  {
    "path": "test/qm7/1981.xyz",
    "content": "11\ncharge = 0\n C 0.955098 -0.080476 0.067801\n C 2.157157 -0.077079 0.071026\n C 3.572524 -0.055438 0.074782\n C 4.381097 1.055071 0.074206\n N 5.654867 0.571075 0.078836\n C 5.575411 -0.784337 0.081980\n N 4.340119 -1.197567 0.079682\n H -0.108777 -0.093130 0.064973\n H 4.153361 2.107530 0.070985\n H 6.496457 1.120490 0.079736\n H 6.451685 -1.415449 0.085903"
  },
  {
    "path": "test/qm7/1982.xyz",
    "content": "13\ncharge = 0\n C 1.451915 -0.491818 0.950280\n C 2.189782 0.065151 0.001701\n C 3.071087 -0.674135 -0.961200\n C 2.576122 -0.726371 -2.372501\n N 2.533373 -1.912415 -2.837559\n N 2.979484 -2.812853 -1.823987\n C 3.260484 -2.139235 -0.777883\n H 0.829537 0.116009 1.595993\n H 1.434766 -1.563224 1.115835\n H 2.167521 1.144073 -0.128336\n H 4.065268 -0.196297 -0.969884\n H 2.279313 0.126753 -2.971881\n H 3.631059 -2.624126 0.117934"
  },
  {
    "path": "test/qm7/1983.xyz",
    "content": "15\ncharge = 0\n C 1.040543 0.578548 -0.206512\n C 2.291570 0.165429 -0.059534\n C 2.885346 -0.369342 1.203954\n C 3.008224 -1.900810 1.262156\n N 2.927707 -2.142679 2.702965\n N 2.161342 -1.150609 3.274325\n C 2.119229 -0.154357 2.482614\n H 0.678188 0.943132 -1.160479\n H 0.333216 0.565072 0.616258\n H 2.960024 0.196155 -0.917401\n H 3.886661 0.071626 1.331031\n H 3.942222 -2.281848 0.848357\n H 2.162862 -2.354616 0.725675\n H 2.588852 -3.051998 2.981351\n H 1.642226 0.769098 2.785339"
  },
  {
    "path": "test/qm7/1984.xyz",
    "content": "11\ncharge = 0\n C 0.969419 -0.022187 -0.038162\n C 2.167469 -0.022375 -0.085513\n C 3.615020 -0.022424 -0.154158\n C 4.253302 1.101658 -0.914506\n N 5.067210 0.689947 -1.801999\n N 5.067216 -0.737484 -1.800833\n C 4.253303 -1.147745 -0.912675\n H -0.094493 -0.022225 0.001007\n H 4.028898 -0.021584 0.868041\n H 4.080682 2.155865 -0.735227\n H 4.080685 -2.201656 -0.731666"
  },
  {
    "path": "test/qm7/1985.xyz",
    "content": "13\ncharge = 0\n C 1.058575 -0.003876 -0.464503\n C 2.233996 0.004584 -0.222144\n C 3.651408 0.018690 0.078947\n C 4.196103 -1.265682 0.720635\n N 5.306921 -0.733811 1.509976\n N 4.993705 0.549009 1.902765\n C 4.089682 1.010539 1.138519\n H 0.016370 -0.011030 -0.680257\n H 4.207644 0.236714 -0.845229\n H 4.538132 -1.997417 -0.010416\n H 3.420137 -1.716910 1.353187\n H 5.585072 -1.285812 2.308053\n H 3.742565 2.031403 1.221659"
  },
  {
    "path": "test/qm7/1986.xyz",
    "content": "15\ncharge = 0\n C 1.010582 -0.039315 -0.091127\n C 2.504760 -0.002811 -0.006342\n C 3.185008 0.562273 0.996276\n C 4.688365 0.644631 1.161779\n N 4.787261 1.358409 2.417708\n N 3.606320 1.670935 2.950762\n C 2.668560 1.237040 2.175179\n H 0.679733 -0.551195 -0.995327\n H 0.578562 0.966673 -0.108474\n H 0.566546 -0.562948 0.761864\n H 3.061387 -0.467441 -0.815332\n H 5.166721 1.195804 0.343678\n H 5.154616 -0.345841 1.220788\n H 5.622775 1.625166 2.898179\n H 1.632893 1.393941 2.436678"
  },
  {
    "path": "test/qm7/1987.xyz",
    "content": "15\ncharge = 0\n C 2.803023 -1.440158 0.108396\n C 2.325672 -0.006139 -0.044716\n C 2.892453 0.938945 1.021284\n C 2.426035 2.350294 0.937210\n N 3.381106 3.191130 0.843155\n N 4.614302 2.471095 0.852060\n C 4.352746 1.225255 0.947918\n H 2.352996 -2.080108 -0.653195\n H 2.531033 -1.845779 1.086573\n H 3.887343 -1.519534 0.004067\n H 1.233880 0.026275 0.016504\n H 2.593255 0.379111 -1.032864\n H 2.651431 0.532542 2.015732\n H 1.392035 2.677870 0.949579\n H 5.151919 0.493490 0.978607"
  },
  {
    "path": "test/qm7/1988.xyz",
    "content": "17\ncharge = 0\n C 1.731261 1.395862 0.267632\n C 2.332393 0.014088 0.070157\n C 3.125601 -0.126386 -1.221409\n C 3.677919 -1.528759 -1.487241\n N 4.901314 -1.237867 -2.234694\n N 5.369259 -0.000260 -1.845597\n C 4.415956 0.647236 -1.303100\n H 1.153641 1.445206 1.193119\n H 1.060764 1.655568 -0.556237\n H 2.502485 2.168114 0.321551\n H 1.530456 -0.732569 0.071270\n H 2.984475 -0.235105 0.914487\n H 2.484886 0.184584 -2.061446\n H 3.002960 -2.160650 -2.065486\n H 3.896879 -2.026602 -0.529446\n H 5.637565 -1.925221 -2.169570\n H 4.562986 1.678060 -1.006091"
  },
  {
    "path": "test/qm7/1989.xyz",
    "content": "13\ncharge = 0\n C 2.693031 -1.215420 0.241297\n C 2.398830 0.060412 0.000595\n C 3.083255 0.937605 -0.928911\n C 2.780798 2.261866 -1.180581\n N 3.659593 2.690402 -2.104045\n N 4.523410 1.748023 -2.484115\n C 4.185088 0.684416 -1.780873\n H 2.122465 -1.793749 0.956896\n H 3.507116 -1.724547 -0.262902\n H 1.569354 0.511299 0.540644\n H 2.017578 2.905682 -0.771709\n H 3.722896 3.605686 -2.512795\n H 4.741185 -0.232664 -1.905492"
  },
  {
    "path": "test/qm7/1990.xyz",
    "content": "11\ncharge = 0\n C 0.878533 -0.010399 -0.085182\n C 2.081248 0.002909 -0.082754\n C 3.492715 0.001727 -0.079924\n C 4.340582 1.093856 -0.077095\n N 5.588069 0.598520 -0.075105\n N 5.632805 -0.734667 -0.076393\n C 4.369408 -1.110150 -0.079315\n H -0.185401 -0.021506 -0.087329\n H 4.132310 2.151526 -0.076419\n H 6.449326 1.116292 -0.072842\n H 4.108805 -2.157428 -0.080921"
  },
  {
    "path": "test/qm7/1991.xyz",
    "content": "15\ncharge = 0\n C 1.152054 0.495240 -0.529126\n C 2.563728 0.059590 -0.147689\n C 3.015538 -1.171842 -0.860623\n C 3.892145 -1.270367 -1.917390\n N 3.966356 -2.578368 -2.240210\n N 3.203723 -3.351257 -1.471360\n C 2.622331 -2.507754 -0.634101\n H 0.855304 1.391943 0.020609\n H 0.426120 -0.290873 -0.309035\n H 1.086807 0.713133 -1.597621\n H 2.608820 -0.110382 0.933030\n H 3.264993 0.873349 -0.354624\n H 4.457547 -0.518487 -2.446225\n H 4.523301 -3.001503 -2.960705\n H 1.939513 -2.885513 0.113749"
  },
  {
    "path": "test/qm7/1992.xyz",
    "content": "20\ncharge = 0\n C 1.168175 -0.044393 -0.402061\n C 2.655659 0.272717 -0.388999\n C 3.079763 1.011798 0.848380\n N 4.360867 1.712890 0.894841\n C 3.119456 2.487079 0.884793\n C 2.796142 3.276300 2.120600\n C 1.316965 3.610858 2.227240\n H 0.886640 -0.592832 -1.303587\n H 0.570892 0.870079 -0.363240\n H 0.890442 -0.658252 0.458873\n H 2.917460 0.874475 -1.267925\n H 3.231232 -0.657193 -0.468178\n H 2.846341 0.501423 1.782333\n H 4.784970 1.712948 -0.027690\n H 2.859698 2.979629 -0.052717\n H 3.390002 4.197272 2.121783\n H 3.124171 2.700360 2.991046\n H 0.980863 4.203019 1.371264\n H 1.104425 4.187279 3.130151\n H 0.708648 2.702833 2.258693"
  },
  {
    "path": "test/qm7/1993.xyz",
    "content": "16\ncharge = 0\n C 1.051971 -0.870218 -0.063630\n C 2.212479 -0.228245 -0.023082\n C 3.157060 -0.071362 -1.144591\n N 2.834749 -0.460804 -2.500230\n C 2.908297 0.969898 -2.190767\n C 4.008641 1.728678 -2.797725\n C 3.948625 3.020769 -3.093618\n H 0.408835 -0.921943 0.806236\n H 0.698207 -1.378547 -0.955239\n H 2.529807 0.234370 0.908983\n H 4.199008 -0.243163 -0.882104\n H 1.864375 -0.748689 -2.569176\n H 1.966907 1.503709 -2.085673\n H 4.912784 1.159351 -3.000082\n H 3.051184 3.603128 -2.909311\n H 4.791969 3.541468 -3.530499"
  },
  {
    "path": "test/qm7/1994.xyz",
    "content": "14\ncharge = 0\n C 2.048776 -0.227598 1.110541\n C 2.431098 0.159185 -0.099226\n C 3.299054 -0.605556 -1.014947\n N 3.661292 -1.985966 -0.779663\n C 2.714162 -1.693104 -1.861009\n C 3.143052 -1.914583 -3.211057\n C 3.475135 -2.083242 -4.352511\n H 1.396945 0.389417 1.716638\n H 2.376168 -1.163046 1.553510\n H 2.100808 1.123013 -0.479853\n H 4.092443 -0.028553 -1.483365\n H 3.150849 -2.357900 0.015154\n H 1.666025 -1.908188 -1.671547\n H 3.779083 -2.238770 -5.360465"
  },
  {
    "path": "test/qm7/1995.xyz",
    "content": "12\ncharge = 0\n C 0.945348 -0.059390 -0.160490\n C 2.145182 -0.036136 -0.107139\n C 3.576426 -0.033750 -0.047010\n N 4.356793 -0.753138 -1.050599\n C 4.347892 0.707766 -1.094634\n C 5.562622 1.396100 -0.767878\n C 6.564025 1.998648 -0.494876\n H -0.118045 -0.077036 -0.205543\n H 4.006752 -0.072279 0.948403\n H 3.735954 -1.116470 -1.767320\n H 3.742253 1.183345 -1.860568\n H 7.457608 2.523952 -0.253235"
  },
  {
    "path": "test/qm7/1996.xyz",
    "content": "20\ncharge = 0\n C 1.329715 -0.418800 0.276661\n C 2.669078 0.132787 -0.189199\n C 3.177385 1.234167 0.697640\n N 4.232139 2.149689 0.253499\n C 2.883410 2.674623 0.506770\n C 2.061686 3.160767 -0.656612\n C 2.794652 3.553820 1.725855\n H 1.000944 -1.249081 -0.352198\n H 0.555435 0.351867 0.248857\n H 1.392977 -0.786381 1.304363\n H 2.589060 0.483470 -1.222477\n H 3.413716 -0.671731 -0.202044\n H 3.315404 0.916418 1.731246\n H 4.368120 2.034618 -0.747503\n H 2.124139 2.499935 -1.522446\n H 2.404959 4.151951 -0.968980\n H 1.007925 3.252773 -0.378303\n H 3.444769 3.177356 2.516605\n H 1.769518 3.594927 2.105410\n H 3.109179 4.574636 1.488956"
  },
  {
    "path": "test/qm7/1997.xyz",
    "content": "18\ncharge = 0\n C 2.426893 1.339093 -0.052218\n C 2.470534 -0.177409 -0.157887\n C 2.988722 -0.832212 1.091387\n N 3.452430 -2.207987 1.078846\n C 4.436629 -1.125414 1.239999\n C 5.123707 -1.048641 2.535929\n C 6.357294 -0.590212 2.705181\n H 2.036580 1.788571 -0.967720\n H 3.423051 1.750166 0.128165\n H 1.783874 1.656672 0.772699\n H 3.102782 -0.477180 -1.002460\n H 1.466300 -0.562282 -0.371419\n H 2.443317 -0.576394 1.998489\n H 3.481399 -2.559000 0.126344\n H 5.051256 -0.880130 0.375818\n H 4.548134 -1.399985 3.389186\n H 6.954836 -0.246247 1.866419\n H 6.814350 -0.542619 3.686064"
  },
  {
    "path": "test/qm7/1998.xyz",
    "content": "16\ncharge = 0\n C 2.830259 1.300089 0.202171\n C 2.447778 -0.146229 -0.070890\n C 3.028843 -1.100731 0.932218\n N 3.106332 -2.523915 0.657951\n C 4.349301 -1.735968 0.682521\n C 5.286966 -2.001320 1.735211\n C 6.087551 -2.197738 2.608339\n H 2.382866 1.971855 -0.533164\n H 3.913954 1.434658 0.167123\n H 2.489453 1.616551 1.191224\n H 2.779736 -0.440052 -1.074052\n H 1.356493 -0.249306 -0.063352\n H 2.790064 -0.885055 1.971157\n H 2.850384 -2.708197 -0.307898\n H 4.805547 -1.501865 -0.276624\n H 6.790382 -2.381106 3.385967"
  },
  {
    "path": "test/qm7/1999.xyz",
    "content": "19\ncharge = 0\n C 1.256656 -0.244466 0.011027\n C 2.702517 0.195099 -0.161514\n C 3.157403 1.128767 0.924398\n N 4.359146 1.941535 0.749010\n C 3.042350 2.589004 0.764279\n C 2.801354 3.515565 1.916739\n N 3.483726 4.776816 1.674811\n H 0.952814 -0.930310 -0.782711\n H 0.580289 0.613715 -0.007965\n H 1.113277 -0.758611 0.965104\n H 2.828826 0.691364 -1.131235\n H 3.356401 -0.684754 -0.175686\n H 3.062713 0.728918 1.932925\n H 4.694717 1.853506 -0.205213\n H 2.661506 2.945837 -0.190731\n H 3.118222 3.004968 2.838993\n H 1.727171 3.711245 2.003975\n H 4.481133 4.603218 1.620400\n H 3.335379 5.418984 2.442974"
  },
  {
    "path": "test/qm7/2000.xyz",
    "content": "13\ncharge = 0\n C 1.352670 -0.360552 -0.575705\n C 2.204042 0.297050 0.198881\n C 3.028576 -0.303838 1.266574\n N 3.205539 -1.730429 1.409406\n C 4.333180 -0.944629 0.913048\n C 5.478413 -0.822364 1.774349\n N 6.404172 -0.692698 2.444254\n H 0.786270 0.149693 -1.344818\n H 1.170739 -1.425510 -0.469725\n H 2.322814 1.370876 0.077091\n H 3.006499 0.222599 2.217538\n H 2.783136 -2.231496 0.634166\n H 4.573439 -0.993311 -0.144359"
  },
  {
    "path": "test/qm7/2001.xyz",
    "content": "11\ncharge = 0\n C 0.989882 0.073889 -0.023148\n C 2.188906 0.094004 0.031220\n C 3.620303 0.089238 0.094636\n N 4.402000 -0.626177 -0.907308\n C 4.386770 0.829031 -0.956315\n C 5.610110 1.507409 -0.619600\n N 6.570044 2.077275 -0.344792\n H -0.073965 0.059335 -0.067479\n H 4.050236 0.051620 1.090386\n H 3.792029 -0.997311 -1.629196\n H 3.797585 1.323907 -1.721314"
  },
  {
    "path": "test/qm7/2002.xyz",
    "content": "15\ncharge = 0\n C 1.144532 -0.491074 0.106569\n C 2.582864 -0.038520 -0.088895\n C 3.087355 0.802019 1.048600\n N 4.255749 1.647106 0.904283\n C 2.937584 2.280663 0.996676\n C 2.667664 3.053087 2.179617\n N 2.415647 3.667145 3.118863\n H 0.813926 -1.114795 -0.725940\n H 0.466620 0.362759 0.177664\n H 1.037427 -1.076626 1.022939\n H 2.677004 0.530666 -1.021536\n H 3.237304 -0.911427 -0.191097\n H 3.017319 0.346044 2.033297\n H 4.568503 1.667360 -0.062015\n H 2.495923 2.694092 0.094484"
  },
  {
    "path": "test/qm7/2003.xyz",
    "content": "20\ncharge = 0\n C 2.169108 -1.289265 0.459415\n C 2.465863 0.104002 -0.069170\n C 3.131484 0.996341 0.961952\n N 3.408134 2.375800 0.523872\n C 2.252243 2.885674 1.276254\n C 2.193118 1.557929 2.057265\n C 2.786858 1.609974 3.447071\n H 1.690873 -1.911938 -0.299606\n H 1.501242 -1.252465 1.324485\n H 3.087464 -1.793278 0.773144\n H 1.540407 0.581131 -0.414509\n H 3.123859 0.032428 -0.944053\n H 4.026230 0.490350 1.350567\n H 3.379880 2.521089 -0.477607\n H 1.355332 3.070442 0.672819\n H 2.463303 3.783015 1.867224\n H 1.206544 1.087969 2.079511\n H 3.771357 2.085111 3.427153\n H 2.905902 0.605947 3.864119\n H 2.151119 2.181554 4.129105"
  },
  {
    "path": "test/qm7/2004.xyz",
    "content": "20\ncharge = 0\n C 1.215437 0.688378 1.127161\n C 2.313759 0.147280 0.227129\n C 2.989331 1.115221 -0.728453\n N 4.037892 0.540476 -1.530389\n C 2.194464 2.177627 -1.428104\n C 3.173232 2.562552 -0.353742\n C 4.424831 3.321784 -0.688208\n H 0.788865 -0.117905 1.728056\n H 0.398365 1.131725 0.553370\n H 1.589381 1.444534 1.820675\n H 1.907414 -0.675819 -0.375213\n H 3.097018 -0.300901 0.852489\n H 3.661888 -0.179535 -2.136697\n H 4.736568 0.100108 -0.941858\n H 1.134799 2.267509 -1.223374\n H 2.482686 2.388805 -2.451224\n H 2.716027 2.846107 0.588874\n H 4.857710 2.957124 -1.619927\n H 5.178157 3.213928 0.098006\n H 4.212378 4.389011 -0.797872"
  },
  {
    "path": "test/qm7/2005.xyz",
    "content": "19\ncharge = 0\n C 1.114526 0.447823 -0.289921\n C 2.518950 -0.004512 0.075745\n C 2.989165 -1.178477 -0.748122\n N 4.335288 -1.715323 -0.429434\n C 3.800941 -3.097599 -0.482860\n C 2.358632 -2.577240 -0.507002\n N 1.451569 -3.209984 -1.425176\n H 0.801097 1.300772 0.315483\n H 0.385359 -0.351613 -0.131423\n H 1.056763 0.746240 -1.340053\n H 2.555166 -0.281309 1.137404\n H 3.223542 0.825282 -0.052598\n H 2.947087 -0.917389 -1.816072\n H 4.585350 -1.471383 0.522304\n H 4.087425 -3.754318 0.341528\n H 4.079749 -3.586465 -1.422884\n H 1.915893 -2.613372 0.494802\n H 1.785364 -3.128013 -2.378287\n H 0.528034 -2.798690 -1.386725"
  },
  {
    "path": "test/qm7/2006.xyz",
    "content": "19\ncharge = 0\n C 2.932149 -0.750679 -1.409075\n C 2.472573 -0.113444 -0.107699\n C 2.956475 -0.746699 1.181069\n N 2.582013 -0.063187 2.391023\n C 3.013140 -2.243991 1.336230\n C 4.287202 -1.467325 1.272864\n N 5.128038 -1.396310 2.430744\n H 2.490609 -0.231160 -2.262236\n H 2.633110 -1.799274 -1.477587\n H 4.017015 -0.702181 -1.526193\n H 1.374500 -0.100060 -0.083688\n H 2.783437 0.939696 -0.099081\n H 1.581742 -0.119737 2.542868\n H 2.823489 0.920129 2.336621\n H 2.744868 -2.874463 0.497499\n H 2.729587 -2.633722 2.307331\n H 4.849941 -1.563811 0.351168\n H 4.547497 -1.151375 3.227163\n H 5.796916 -0.641818 2.322890"
  },
  {
    "path": "test/qm7/2007.xyz",
    "content": "16\ncharge = 0\n C 2.095917 0.784498 1.239120\n C 2.307123 0.014800 0.181688\n C 3.081796 0.393146 -1.053792\n N 4.239862 -0.505650 -1.234711\n C 5.439242 0.258230 -0.875090\n C 5.003245 1.695187 -0.898738\n C 3.684720 1.772673 -1.008388\n H 1.530225 0.425640 2.091272\n H 2.486442 1.794902 1.298248\n H 1.915889 -0.999815 0.166289\n H 2.403649 0.275629 -1.909620\n H 4.301382 -0.751593 -2.212771\n H 6.257351 0.042364 -1.568809\n H 5.796995 -0.017106 0.126463\n H 5.683440 2.531601 -0.790787\n H 3.098213 2.682695 -1.012845"
  },
  {
    "path": "test/qm7/2008.xyz",
    "content": "14\ncharge = 0\n C 0.854295 0.074475 -0.483835\n C 2.009987 0.009410 -0.166238\n C 3.429899 -0.050733 0.185584\n N 3.768522 -1.235560 0.973768\n C 4.727802 -0.876627 2.012408\n C 4.602827 0.610266 2.085085\n C 3.879420 1.076217 1.080063\n H -0.174515 0.123926 -0.751479\n H 3.993455 0.004535 -0.763832\n H 4.064202 -2.009659 0.399844\n H 5.765287 -1.162689 1.771730\n H 4.479471 -1.360509 2.965212\n H 5.064433 1.204825 2.863022\n H 3.631905 2.108703 0.875277"
  },
  {
    "path": "test/qm7/2009.xyz",
    "content": "20\ncharge = 0\n C 0.853642 -0.308572 -0.337555\n C 2.297687 -0.006440 0.029226\n C 2.841759 -0.644479 1.303871\n N 4.232669 -0.284214 1.552704\n C 2.057308 -0.463950 2.625009\n C 2.380050 -1.927245 2.979320\n C 2.702443 -2.173475 1.493937\n H 0.578497 0.200676 -1.264155\n H 0.158441 0.026898 0.435527\n H 0.688143 -1.377132 -0.493401\n H 2.425227 1.080026 0.123208\n H 2.950784 -0.312987 -0.798421\n H 4.322250 0.723739 1.627974\n H 4.811331 -0.572267 0.770507\n H 0.989882 -0.316460 2.451562\n H 2.420657 0.317342 3.295654\n H 1.580302 -2.522136 3.422294\n H 3.270938 -2.002652 3.601430\n H 1.843056 -2.577266 0.955753\n H 3.585414 -2.769115 1.253565"
  },
  {
    "path": "test/qm7/2010.xyz",
    "content": "18\ncharge = 0\n C 2.140578 1.757832 0.083391\n C 2.436477 0.270033 0.003005\n C 3.217434 -0.134313 -1.245210\n N 3.382089 -1.587557 -1.330092\n C 4.727736 -1.915535 -1.788917\n C 5.471517 -0.636229 -1.580593\n C 4.636619 0.349825 -1.286751\n H 1.538877 1.992669 0.964019\n H 1.586181 2.100981 -0.795380\n H 3.056155 2.351479 0.147525\n H 1.497531 -0.293793 0.006814\n H 2.998487 -0.064236 0.880415\n H 2.675549 0.275354 -2.119325\n H 2.663433 -2.024597 -1.886076\n H 4.771047 -2.216884 -2.849289\n H 5.156637 -2.744543 -1.211076\n H 6.546814 -0.554245 -1.678317\n H 4.914247 1.380978 -1.109840"
  },
  {
    "path": "test/qm7/2011.xyz",
    "content": "15\ncharge = 0\n C 1.118686 0.032785 0.471388\n C 2.232250 0.067614 -0.253202\n C 3.014740 1.267254 -0.524512\n N 4.171252 1.213608 -1.069358\n C 4.665767 2.583943 -1.121364\n C 3.443323 3.474728 -0.846309\n N 2.566955 2.530171 -0.161191\n H 0.588759 -0.896739 0.639430\n H 0.709385 0.919370 0.943612\n H 2.647323 -0.834739 -0.687889\n H 5.141959 2.791438 -2.081604\n H 5.430541 2.711121 -0.345218\n H 2.991097 3.832057 -1.780322\n H 3.672625 4.338608 -0.220331\n H 1.573848 2.691484 -0.223640"
  },
  {
    "path": "test/qm7/2012.xyz",
    "content": "13\ncharge = 0\n C 1.012159 0.036017 0.065433\n C 2.207507 -0.042218 -0.003625\n C 3.633215 -0.090737 -0.089731\n N 4.315738 -1.171165 -0.043067\n C 5.717067 -0.772531 -0.164740\n C 5.747283 0.774687 -0.295702\n N 4.333002 1.074582 -0.230817\n H -0.049608 0.082393 0.128708\n H 6.160699 -1.264534 -1.034804\n H 6.270896 -1.118785 0.712347\n H 6.187162 1.105130 -1.241883\n H 6.299165 1.252098 0.520037\n H 3.918896 1.985163 -0.280646"
  },
  {
    "path": "test/qm7/2013.xyz",
    "content": "17\ncharge = 0\n C 2.796612 0.376676 1.530955\n C 3.130077 0.050005 0.088563\n C 3.369399 -1.402135 -0.160672\n N 3.339607 -2.308885 0.733820\n C 3.684627 -3.561881 0.066965\n C 3.570184 -3.273397 -1.439371\n N 3.706556 -1.822089 -1.440393\n H 2.629955 1.449104 1.651255\n H 3.606538 0.072581 2.194630\n H 1.900055 -0.153799 1.853578\n H 4.023613 0.595531 -0.236201\n H 2.323998 0.385305 -0.576455\n H 3.032650 -4.373339 0.395529\n H 4.710641 -3.837615 0.339373\n H 2.593456 -3.584546 -1.832668\n H 4.350494 -3.754922 -2.031183\n H 3.318038 -1.307885 -2.215428"
  },
  {
    "path": "test/qm7/2014.xyz",
    "content": "13\ncharge = 0\n C 2.684946 -1.298854 0.428222\n C 2.345315 -0.122773 -0.095779\n C 2.947941 0.525102 -1.238354\n N 2.568165 1.694456 -1.713490\n C 3.375486 1.947796 -2.778520\n C 4.262428 0.922394 -2.960961\n N 3.978436 0.024311 -1.973454\n H 2.164573 -1.694523 1.290716\n H 3.485438 -1.913437 0.028430\n H 1.537297 0.455681 0.339582\n H 3.280973 2.851345 -3.360792\n H 5.045152 0.758063 -3.683022\n H 4.447740 -0.850051 -1.818708"
  },
  {
    "path": "test/qm7/2015.xyz",
    "content": "11\ncharge = 0\n C 1.005680 -0.071279 -0.073949\n C 2.206661 -0.023468 -0.076948\n C 3.619708 0.000801 -0.080287\n N 4.393557 1.066410 -0.084996\n C 5.667289 0.592007 -0.086650\n C 5.675234 -0.777540 -0.082927\n N 4.363303 -1.141628 -0.078885\n H -0.058428 -0.095653 -0.071240\n H 6.516531 1.257620 -0.090440\n H 6.474405 -1.500017 -0.082807\n H 3.995860 -2.077252 -0.075468"
  },
  {
    "path": "test/qm7/2016.xyz",
    "content": "15\ncharge = 0\n C 1.043908 -0.228425 0.070237\n C 2.547256 0.035478 0.027674\n C 3.045067 0.344959 -1.340004\n N 3.110421 1.536373 -1.882529\n C 3.573102 1.346410 -3.155736\n C 3.793029 0.021548 -3.391667\n N 3.450118 -0.606360 -2.222510\n H 0.712615 -0.423962 1.092612\n H 0.772926 -1.091844 -0.542391\n H 0.496010 0.635902 -0.308802\n H 3.089939 -0.824983 0.433246\n H 2.789300 0.891035 0.661031\n H 3.727599 2.173858 -3.830998\n H 4.157596 -0.515783 -4.251232\n H 3.500115 -1.594116 -2.045833"
  },
  {
    "path": "test/qm7/2017.xyz",
    "content": "19\ncharge = 0\n C 2.794717 -0.402046 1.603351\n C 2.537512 0.027711 0.167686\n C 3.042190 -0.885882 -0.946737\n N 2.735554 -0.367627 -2.270357\n C 4.514758 -1.350379 -0.886698\n N 4.087558 -2.738968 -1.112670\n C 2.681383 -2.386337 -0.867581\n H 2.386334 0.333425 2.300340\n H 3.862078 -0.493440 1.817549\n H 2.325322 -1.361430 1.833028\n H 2.981244 1.018373 0.004676\n H 1.457619 0.157843 0.020098\n H 3.149925 0.551050 -2.388893\n H 1.733048 -0.249596 -2.374141\n H 4.987791 -1.169577 0.084960\n H 5.157312 -0.949241 -1.676107\n H 4.476251 -3.414998 -0.470117\n H 2.297870 -2.689513 0.113020\n H 1.993854 -2.736769 -1.643115"
  },
  {
    "path": "test/qm7/2018.xyz",
    "content": "15\ncharge = 0\n C 1.248103 0.244222 -0.752569\n C 2.268402 -0.010910 0.068120\n C 2.997855 0.989337 0.805201\n N 4.000539 0.672478 1.545746\n N 4.570894 1.808142 2.046171\n C 3.612802 2.911958 1.959896\n C 2.768873 2.480008 0.764868\n H 0.738595 -0.552745 -1.279334\n H 0.891625 1.253739 -0.926066\n H 2.609844 -1.030643 0.220107\n H 4.995157 1.636968 2.945403\n H 4.123091 3.864951 1.817820\n H 2.994671 2.973946 2.866246\n H 3.151490 2.890793 -0.176976\n H 1.719371 2.762767 0.850869"
  },
  {
    "path": "test/qm7/2019.xyz",
    "content": "13\ncharge = 0\n C 2.114349 -1.277222 -0.021494\n C 2.181888 0.038721 0.169098\n C 2.950337 0.680962 1.213267\n N 2.966354 1.965063 1.334731\n N 3.788308 2.321048 2.425637\n C 4.259040 1.255029 2.950759\n C 3.795740 0.028087 2.255344\n H 1.520206 -1.698407 -0.822902\n H 2.647262 -1.977829 0.612715\n H 1.640574 0.722364 -0.477305\n H 4.919943 1.296469 3.808710\n H 3.229406 -0.641599 2.911154\n H 4.620603 -0.557188 1.835396"
  },
  {
    "path": "test/qm7/2020.xyz",
    "content": "13\ncharge = 0\n C 1.104592 0.010324 0.226888\n C 2.305262 -0.015348 0.132685\n C 3.707580 0.051409 0.024318\n N 4.460092 -0.992862 -0.054209\n N 5.730859 -0.614696 -0.143864\n C 5.938679 0.824052 -0.139462\n C 4.496801 1.345039 -0.010737\n H 0.043928 0.007959 0.309581\n H 6.435213 -1.321461 -0.219979\n H 6.420622 1.159147 -1.063379\n H 6.568943 1.132011 0.700648\n H 4.196035 1.969607 -0.854783\n H 4.338083 1.929819 0.898104"
  },
  {
    "path": "test/qm7/2021.xyz",
    "content": "11\ncharge = 0\n C 0.937175 0.018709 0.053575\n C 2.138951 0.006443 0.054556\n C 3.550530 -0.068723 0.056725\n N 4.316690 0.969023 0.063636\n N 5.660305 0.539359 0.063923\n C 5.690712 -0.739202 0.057717\n C 4.335390 -1.337434 0.052465\n H -0.127137 0.051952 0.051251\n H 6.631310 -1.277378 0.056892\n H 4.132557 -1.962037 0.928934\n H 4.135808 -1.953923 -0.830466"
  },
  {
    "path": "test/qm7/2022.xyz",
    "content": "17\ncharge = 0\n C 2.829584 -0.318536 1.529869\n C 2.643259 0.116814 0.079796\n C 2.955025 1.552331 -0.155894\n N 3.857867 1.929950 -0.974447\n N 3.839590 3.311316 -1.074769\n C 3.169988 3.848633 0.111263\n C 2.204452 2.717840 0.442567\n H 2.588739 -1.376985 1.649165\n H 2.182388 0.244218 2.207055\n H 3.862739 -0.169031 1.851598\n H 1.605128 -0.075566 -0.221236\n H 3.280697 -0.475421 -0.580180\n H 4.775767 3.653789 -1.235617\n H 2.681363 4.798422 -0.108891\n H 3.875537 3.997544 0.941877\n H 1.242175 2.838420 -0.072387\n H 1.999412 2.616362 1.508629"
  },
  {
    "path": "test/qm7/2023.xyz",
    "content": "15\ncharge = 0\n C 1.168945 -0.612670 -0.156233\n C 2.481963 0.113967 0.120155\n C 3.005064 0.854307 -1.059239\n N 3.171640 2.125576 -1.056036\n N 3.680725 2.535944 -2.317144\n C 3.813609 1.505892 -3.059309\n C 3.397704 0.258910 -2.371160\n H 0.816208 -1.119603 0.743913\n H 1.281632 -1.368388 -0.937592\n H 0.394102 0.088740 -0.473340\n H 3.235656 -0.612393 0.446703\n H 2.357443 0.835309 0.930083\n H 4.189320 1.588486 -4.072684\n H 4.207629 -0.473767 -2.280602\n H 2.570079 -0.249531 -2.878205"
  },
  {
    "path": "test/qm7/2024.xyz",
    "content": "20\ncharge = 0\n C 3.035474 -1.603103 1.212454\n C 2.885428 -0.537056 0.139538\n C 3.463647 0.821030 0.523799\n C 4.946876 0.807186 0.779555\n C 5.607899 1.976627 1.461019\n C 5.510661 0.670364 2.169999\n N 6.708033 -0.052660 2.483686\n H 2.578628 -2.545550 0.901456\n H 2.556201 -1.294088 2.146074\n H 4.086943 -1.801722 1.432840\n H 1.824764 -0.412088 -0.102575\n H 3.366510 -0.879797 -0.784237\n H 2.953424 1.195582 1.420756\n H 3.238828 1.540544 -0.272647\n H 5.542200 0.335610 -0.000044\n H 4.981504 2.796472 1.793370\n H 6.587372 2.283076 1.110169\n H 4.772911 0.621169 2.966588\n H 7.453963 0.187542 1.843445\n H 6.558236 -1.052438 2.413555"
  },
  {
    "path": "test/qm7/2025.xyz",
    "content": "18\ncharge = 0\n C 0.953409 0.171070 0.442114\n C 2.443382 0.184259 0.401846\n C 3.202707 1.219066 0.749383\n C 4.672068 1.299184 0.676880\n C 5.513112 0.252726 -0.001439\n C 5.375162 1.586401 -0.643034\n N 6.517254 2.435323 -0.771786\n H 0.529754 -0.014064 -0.550597\n H 0.555366 1.120045 0.807407\n H 0.582087 -0.627544 1.092608\n H 2.922863 -0.733046 0.065513\n H 2.706632 2.123549 1.102502\n H 5.143661 1.784440 1.527787\n H 5.026044 -0.596759 -0.462700\n H 6.467839 0.015876 0.455391\n H 4.711828 1.627206 -1.501888\n H 7.211121 2.227347 -0.065547\n H 6.264092 3.411420 -0.678360"
  },
  {
    "path": "test/qm7/2026.xyz",
    "content": "18\ncharge = 0\n C 4.496460 0.471320 1.749989\n C 3.749484 0.145555 0.493133\n C 2.839637 0.969742 -0.018966\n C 4.100221 -1.161799 -0.117182\n C 3.350013 -2.415882 0.285607\n C 3.236339 -1.892920 -1.103927\n N 3.768627 -2.659848 -2.192889\n H 4.337453 -0.303895 2.506324\n H 4.190854 1.432319 2.165778\n H 5.574540 0.506179 1.560345\n H 2.594119 1.906297 0.469401\n H 2.311830 0.741988 -0.937425\n H 5.169581 -1.317472 -0.248210\n H 2.498387 -2.300240 0.944981\n H 3.923384 -3.323303 0.442249\n H 2.288876 -1.424278 -1.348171\n H 4.499839 -3.282570 -1.874237\n H 4.171954 -2.054882 -2.898201"
  },
  {
    "path": "test/qm7/2027.xyz",
    "content": "20\ncharge = 0\n C 1.051729 -0.088236 -0.009607\n C 2.569018 0.059186 0.028083\n C 3.229534 -1.297287 0.232677\n C 3.044156 0.808504 -1.200501\n C 4.469641 0.808575 -1.684066\n C 3.411394 0.150872 -2.503896\n N 3.072874 0.693475 -3.789535\n H 0.676418 -0.563245 0.900627\n H 0.745248 -0.705896 -0.859549\n H 0.559407 0.882795 -0.108708\n H 2.823123 0.679988 0.898381\n H 2.975307 -1.993455 -0.571441\n H 2.885242 -1.744403 1.168333\n H 4.317870 -1.224434 0.286505\n H 2.540733 1.764665 -1.329076\n H 5.198098 0.180105 -1.186888\n H 4.874752 1.746429 -2.048789\n H 3.434030 -0.934338 -2.505220\n H 3.317403 1.674175 -3.840259\n H 2.076922 0.622835 -3.961180"
  },
  {
    "path": "test/qm7/2029.xyz",
    "content": "20\ncharge = 0\n C 0.915624 0.033912 0.189085\n C 2.416141 0.046392 -0.049482\n C 3.104915 -1.227020 0.416118\n C 4.604372 -1.220373 0.183659\n C 5.418643 -0.383672 1.192601\n C 5.787371 -1.719543 1.856896\n N 5.321190 -2.423088 0.651145\n H 0.446423 0.957568 -0.157526\n H 0.685675 -0.076236 1.252628\n H 0.439476 -0.798020 -0.337500\n H 2.861050 0.907626 0.461827\n H 2.617817 0.192050 -1.116908\n H 2.672888 -2.085411 -0.115415\n H 2.902634 -1.388823 1.483260\n H 4.801974 -0.997929 -0.872217\n H 4.859518 0.332454 1.795681\n H 6.274142 0.118350 0.741392\n H 5.197290 -1.919831 2.759643\n H 6.842525 -1.882698 2.092357\n H 4.735213 -3.232808 0.814976"
  },
  {
    "path": "test/qm7/2030.xyz",
    "content": "18\ncharge = 0\n C 1.910688 2.336021 2.001576\n C 2.447672 1.544987 1.082700\n C 3.276323 0.337924 1.364917\n C 4.693567 0.456713 0.810960\n C 5.627518 1.361703 1.636782\n C 6.215080 0.063114 2.212425\n N 5.576223 -0.683366 1.116184\n H 1.327007 3.208130 1.730278\n H 2.030170 2.134441 3.062025\n H 2.301300 1.786516 0.030771\n H 2.808109 -0.541761 0.902431\n H 3.316192 0.154052 2.444395\n H 4.642023 0.681120 -0.260918\n H 5.143390 2.047223 2.332232\n H 6.338442 1.913757 1.022643\n H 5.826539 -0.171032 3.211234\n H 7.304589 -0.021938 2.237283\n H 5.102971 -1.539215 1.379703"
  },
  {
    "path": "test/qm7/2031.xyz",
    "content": "16\ncharge = 0\n C 4.554493 -1.700854 -1.483111\n C 4.086247 -0.908357 -0.711722\n C 3.543618 0.028576 0.256652\n C 4.381839 0.100179 1.535959\n C 3.636839 0.772198 2.704716\n C 3.368302 -0.653445 3.216027\n N 4.430827 -1.137138 2.323230\n H 4.966786 -2.395930 -2.175577\n H 2.517004 -0.264580 0.506344\n H 3.485524 1.027335 -0.191116\n H 5.371435 0.497520 1.288854\n H 2.773544 1.387120 2.448703\n H 4.302738 1.335352 3.357551\n H 2.360029 -1.008360 2.967102\n H 3.548788 -0.844421 4.276961\n H 4.257485 -1.993805 1.811428"
  },
  {
    "path": "test/qm7/2032.xyz",
    "content": "18\ncharge = 0\n C 1.001596 -0.288832 -0.740825\n C 2.488112 -0.242291 -0.646950\n C 3.280669 -1.304502 -0.569357\n C 4.764592 -1.285811 -0.498349\n C 5.527387 0.001829 -0.147543\n C 6.312127 -0.863795 0.849042\n N 5.366258 -1.995403 0.673192\n H 0.536527 0.265896 0.080396\n H 0.630326 -1.315051 -0.713566\n H 0.651234 0.175878 -1.668132\n H 2.939530 0.748492 -0.655998\n H 2.834825 -2.299901 -0.571569\n H 5.165733 -1.745672 -1.411820\n H 4.894161 0.737966 0.351894\n H 6.084307 0.490838 -0.948157\n H 6.399059 -0.486634 1.870123\n H 7.311287 -1.137349 0.498166\n H 4.693869 -1.997369 1.432963"
  },
  {
    "path": "test/qm7/2033.xyz",
    "content": "18\ncharge = 0\n C 4.179934 1.454008 0.960679\n C 3.611307 0.227324 0.319074\n C 2.636282 0.285993 -0.581839\n C 4.235586 -1.057504 0.788216\n C 3.663305 -1.562459 2.140651\n C 2.900344 -2.602343 1.306677\n N 3.799219 -2.316318 0.179647\n H 3.662857 2.356841 0.634470\n H 5.242896 1.558635 0.719715\n H 4.111916 1.393966 2.051981\n H 2.209916 1.234718 -0.887592\n H 2.222469 -0.602555 -1.045692\n H 5.326135 -0.931104 0.772655\n H 3.069331 -0.851992 2.714195\n H 4.426668 -2.004927 2.780108\n H 1.855579 -2.314884 1.139327\n H 2.930015 -3.637935 1.655509\n H 3.377741 -2.245764 -0.737081"
  },
  {
    "path": "test/qm7/2034.xyz",
    "content": "20\ncharge = 0\n C 1.112351 -0.100990 0.099812\n C 2.634878 -0.139135 0.041085\n C 3.207210 -0.686130 1.342074\n C 3.094412 -0.884759 -1.211970\n C 4.610623 -1.116368 -1.372553\n C 4.332222 -2.593892 -1.053627\n N 2.893840 -2.348053 -1.240651\n H 0.763612 0.488934 0.951026\n H 0.695630 -1.107619 0.210088\n H 0.689439 0.333254 -0.809515\n H 2.993958 0.892340 -0.079926\n H 2.880287 -1.715084 1.519946\n H 2.863124 -0.088923 2.189930\n H 4.298857 -0.673048 1.353069\n H 2.622713 -0.394510 -2.072739\n H 5.262342 -0.577751 -0.684304\n H 4.961006 -0.952905 -2.391422\n H 4.621726 -2.873436 -0.033667\n H 4.748579 -3.331859 -1.745160\n H 2.283181 -2.723778 -0.526395"
  },
  {
    "path": "test/qm7/2035.xyz",
    "content": "20\ncharge = 0\n C 1.267921 -0.732470 0.629537\n C 2.529229 -0.474614 -0.181204\n C 2.160867 -0.069362 -1.605312\n C 3.451953 0.567968 0.442365\n C 4.841903 0.614848 -0.140210\n C 3.308425 0.998835 1.849861\n N 2.811219 1.842188 0.764063\n H 0.608056 -1.417265 0.091634\n H 0.721370 0.199503 0.796547\n H 1.488199 -1.183368 1.599359\n H 3.101074 -1.410942 -0.226304\n H 1.616141 0.878421 -1.593546\n H 1.520108 -0.823702 -2.068076\n H 3.038624 0.051299 -2.243653\n H 4.825205 0.872397 -1.202380\n H 5.340184 -0.353614 -0.040785\n H 5.454255 1.359257 0.375242\n H 4.211389 1.301435 2.372621\n H 2.539154 0.580094 2.487765\n H 3.447245 2.613482 0.591876"
  },
  {
    "path": "test/qm7/2036.xyz",
    "content": "16\ncharge = 0\n C 1.053256 -0.127993 0.229911\n C 2.490247 -0.040437 0.049942\n C 3.681871 0.036422 -0.104914\n C 5.123773 0.101341 -0.291527\n C 5.846110 1.122220 0.623833\n C 6.218107 -0.080480 1.501776\n N 5.897228 -0.972552 0.374368\n H 0.722981 -1.169780 0.247515\n H 0.526374 0.374878 -0.585028\n H 0.742837 0.338144 1.168470\n H 5.346432 0.186179 -1.359998\n H 5.228251 1.900475 1.066014\n H 6.708319 1.566184 0.127078\n H 5.547179 -0.185259 2.362732\n H 7.252162 -0.149094 1.848169\n H 5.353183 -1.793549 0.607568"
  },
  {
    "path": "test/qm7/2037.xyz",
    "content": "20\ncharge = 0\n C 1.058491 -0.069805 -0.038089\n C 2.512499 0.371786 -0.033653\n C 3.478826 -0.804232 0.018244\n C 4.938382 -0.422474 0.087392\n C 5.477985 0.367161 -1.074545\n C 5.544273 -0.244122 1.422939\n N 5.873939 -1.418232 0.612392\n H 0.380359 0.785460 -0.080325\n H 0.816029 -0.641516 0.862284\n H 0.842658 -0.707370 -0.900122\n H 2.698841 1.027597 0.824112\n H 2.711904 0.972294 -0.926786\n H 3.320311 -1.440459 -0.862756\n H 3.238531 -1.422751 0.892628\n H 5.012329 1.353567 -1.140408\n H 5.295713 -0.159082 -2.016453\n H 6.555071 0.500041 -0.966812\n H 4.907620 -0.376304 2.293294\n H 6.358937 0.459789 1.560463\n H 5.364921 -2.226637 0.955911"
  },
  {
    "path": "test/qm7/2038.xyz",
    "content": "20\ncharge = 0\n C 3.227962 -0.070600 -1.806680\n C 2.909963 0.316761 -0.371557\n C 3.345596 -0.714345 0.663984\n C 4.834029 -0.891424 0.772422\n C 5.443091 -2.104046 1.365977\n N 5.484266 -1.881474 -0.064783\n C 6.774177 -1.521639 -0.605221\n H 2.872739 0.689167 -2.507132\n H 2.753568 -1.019486 -2.070483\n H 4.301462 -0.194050 -1.962381\n H 1.831398 0.477777 -0.271050\n H 3.379399 1.279794 -0.136777\n H 2.900002 -1.687646 0.431788\n H 2.963835 -0.417968 1.647996\n H 5.396118 0.031121 0.932260\n H 4.809436 -2.919538 1.701053\n H 6.368562 -1.981734 1.924504\n H 7.348376 -2.428144 -0.811607\n H 7.365754 -0.885836 0.073469\n H 6.640174 -0.984002 -1.547471"
  },
  {
    "path": "test/qm7/2039.xyz",
    "content": "18\ncharge = 0\n C 0.927087 -0.099696 -0.286147\n C 2.405156 -0.113481 -0.469320\n C 3.203234 0.935716 -0.317049\n C 4.671676 0.913142 -0.493520\n C 5.360548 0.081809 -1.505879\n N 5.225759 1.511317 -1.697463\n C 6.431341 2.287885 -1.525084\n H 0.619359 -0.809446 0.488485\n H 0.414326 -0.399642 -1.205727\n H 0.567733 0.891567 -0.003479\n H 2.850277 -1.066458 -0.751251\n H 2.774442 1.895309 -0.030009\n H 5.245491 1.101627 0.416411\n H 4.784954 -0.540514 -2.182674\n H 6.344983 -0.303773 -1.248693\n H 6.990025 2.304681 -2.464007\n H 7.092437 1.891861 -0.736836\n H 6.168565 3.316795 -1.267858"
  },
  {
    "path": "test/qm7/2040.xyz",
    "content": "20\ncharge = 0\n C 1.028312 0.065420 0.435088\n C 2.503232 0.021971 0.050283\n C 3.146772 1.391175 0.206586\n C 3.195502 -1.059795 0.850375\n C 4.606565 -1.027574 1.300275\n N 3.523336 -0.797988 2.234909\n C 3.258774 -1.860731 3.176474\n H 0.482134 0.790687 -0.173067\n H 0.921020 0.355085 1.484160\n H 0.550652 -0.909596 0.303814\n H 2.573969 -0.274776 -1.004415\n H 3.192325 1.673275 1.261214\n H 2.564491 2.147870 -0.324445\n H 4.161314 1.412974 -0.197345\n H 2.809626 -2.061345 0.648631\n H 5.238917 -0.171686 1.090810\n H 5.129713 -1.980084 1.358639\n H 3.913931 -1.751830 4.044325\n H 3.417327 -2.863913 2.748330\n H 2.223977 -1.794829 3.520956"
  },
  {
    "path": "test/qm7/2041.xyz",
    "content": "16\ncharge = 0\n C 0.965540 -0.030618 0.115859\n C 2.415263 -0.038709 0.086273\n C 3.617577 -0.037621 0.051399\n C 5.052447 -0.053860 0.036452\n C 5.836497 -0.818659 -0.974286\n N 5.750859 0.617592 -1.052032\n C 6.937265 1.349158 -0.671022\n H 0.568573 0.801151 -0.471759\n H 0.595472 0.075744 1.138744\n H 0.556331 -0.957312 -0.294650\n H 5.520022 0.021206 1.017732\n H 5.310685 -1.368970 -1.746259\n H 6.771102 -1.259941 -0.633399\n H 7.594558 1.442103 -1.538658\n H 7.503595 0.864788 0.141033\n H 6.655824 2.352847 -0.345715"
  },
  {
    "path": "test/qm7/2042.xyz",
    "content": "20\ncharge = 0\n C 1.077272 -0.160625 -0.224209\n C 2.584195 -0.312482 -0.105708\n C 3.191750 0.583541 0.963811\n C 4.691534 0.451601 1.073751\n C 5.585237 1.003976 -0.053573\n N 6.527517 1.480651 0.970681\n C 5.469961 1.410976 1.991199\n H 0.666382 -0.816152 -0.995460\n H 0.803603 0.866563 -0.481508\n H 0.580818 -0.405789 0.719035\n H 3.052180 -0.089777 -1.071704\n H 2.833520 -1.356443 0.116548\n H 2.734723 0.350431 1.934097\n H 2.935463 1.629367 0.750715\n H 4.967796 -0.583810 1.294074\n H 5.073625 1.808171 -0.603244\n H 6.008553 0.298510 -0.773800\n H 6.924476 2.397255 0.810216\n H 4.920666 2.352945 2.134827\n H 5.795718 1.040280 2.967140"
  },
  {
    "path": "test/qm7/2043.xyz",
    "content": "18\ncharge = 0\n C 2.490822 -2.622928 -2.024376\n C 2.988340 -1.403671 -2.177858\n C 3.196211 -0.414670 -1.078702\n C 4.647779 -0.004945 -0.930432\n C 5.056940 0.882460 0.258209\n N 6.281807 0.079491 0.393080\n C 5.663120 -1.016725 -0.370520\n H 2.371627 -3.298398 -2.863629\n H 2.178931 -2.988056 -1.050370\n H 3.289939 -1.079738 -3.173273\n H 2.829545 -0.830271 -0.133987\n H 2.599681 0.484673 -1.282248\n H 5.019647 0.422384 -1.865792\n H 4.352005 0.774095 1.095366\n H 5.222028 1.947377 0.072020\n H 6.557105 -0.145869 1.340057\n H 5.165157 -1.775491 0.250180\n H 6.329736 -1.521630 -1.074147"
  },
  {
    "path": "test/qm7/2044.xyz",
    "content": "16\ncharge = 0\n C 1.151633 0.542806 -0.502208\n C 2.321374 0.337592 -0.325813\n C 3.737143 0.068455 -0.132295\n C 4.280952 -0.959835 -1.107149\n C 5.710869 -1.485310 -0.894379\n N 5.233043 -2.826974 -1.259182\n C 3.846155 -2.428315 -0.967899\n H 0.114964 0.728336 -0.654935\n H 3.898756 -0.278231 0.895024\n H 4.297222 1.005306 -0.234439\n H 4.141778 -0.614779 -2.133355\n H 6.019494 -1.385661 0.156850\n H 6.504005 -1.088493 -1.533766\n H 5.598109 -3.590674 -0.705436\n H 3.517402 -2.650274 0.057518\n H 3.099511 -2.809959 -1.667836"
  },
  {
    "path": "test/qm7/2045.xyz",
    "content": "18\ncharge = 0\n C 0.898842 0.658676 0.370293\n C 2.378271 0.509063 0.281794\n C 3.192107 0.309998 1.313389\n C 4.662440 0.162237 1.220960\n C 5.568340 1.019816 2.132675\n N 6.442726 -0.147434 2.316944\n C 5.347322 -1.039280 1.909902\n H 0.574612 1.624754 -0.030113\n H 0.550666 0.583863 1.402379\n H 0.387896 -0.109758 -0.218902\n H 2.813136 0.570385 -0.715420\n H 2.763839 0.247654 2.314914\n H 4.992032 0.239301 0.182396\n H 5.032493 1.330170 3.040961\n H 6.048580 1.895601 1.688120\n H 6.798832 -0.287005 3.253430\n H 4.737779 -1.415045 2.744003\n H 5.643077 -1.882166 1.279576"
  },
  {
    "path": "test/qm7/2046.xyz",
    "content": "18\ncharge = 0\n C 4.475652 1.152341 -1.113110\n C 3.590287 0.301853 -0.255747\n C 2.662497 -0.497422 -0.773431\n C 3.844515 0.413050 1.209295\n C 3.599427 1.765918 1.917383\n N 3.130106 1.016619 3.092033\n C 2.882505 -0.169761 2.255112\n H 5.529150 0.896977 -0.957605\n H 4.369552 2.211338 -0.855194\n H 4.245636 1.033227 -2.172439\n H 2.512624 -0.562839 -1.845526\n H 2.027273 -1.116920 -0.151179\n H 4.867963 0.086139 1.424387\n H 2.814018 2.339998 1.406150\n H 4.459359 2.416025 2.098929\n H 2.315366 1.399694 3.553514\n H 1.857487 -0.232273 1.867674\n H 3.148862 -1.123275 2.718045"
  },
  {
    "path": "test/qm7/2047.xyz",
    "content": "20\ncharge = 0\n C 0.903874 0.084945 -0.057633\n C 2.427553 0.055522 -0.012393\n C 2.961225 1.275277 0.727466\n C 2.904413 -1.278110 0.542658\n C 4.397974 -1.580809 0.761299\n N 4.031435 -2.334669 1.971193\n C 2.737097 -1.636482 2.033132\n H 0.537883 1.009845 -0.510533\n H 0.483973 0.023575 0.951485\n H 0.505474 -0.753360 -0.635080\n H 2.793727 0.111335 -1.046834\n H 2.601330 1.307186 1.759749\n H 2.623026 2.192024 0.237806\n H 4.052794 1.300367 0.752323\n H 2.469225 -2.080045 -0.060928\n H 4.980631 -0.672182 0.962029\n H 4.913546 -2.165573 -0.005832\n H 4.637919 -2.199893 2.769675\n H 2.742982 -0.745716 2.675396\n H 1.889408 -2.267247 2.314124"
  },
  {
    "path": "test/qm7/2048.xyz",
    "content": "16\ncharge = 0\n C 0.966574 -0.096401 -0.039045\n C 2.417201 -0.087375 -0.011903\n C 3.620526 -0.079825 0.007059\n C 5.063292 -0.071272 0.044319\n C 5.797967 0.943614 0.950660\n N 6.775279 -0.107551 1.269188\n C 5.812524 -1.143936 0.868489\n H 0.591065 0.013160 -1.059641\n H 0.557309 0.722532 0.558155\n H 0.572256 -1.032820 0.363994\n H 5.473739 -0.028574 -0.967638\n H 5.162157 1.242691 1.793210\n H 6.212107 1.834716 0.473002\n H 7.079417 -0.143373 2.233159\n H 5.181383 -1.517115 1.684570\n H 6.238785 -1.988889 0.322514"
  },
  {
    "path": "test/qm7/2049.xyz",
    "content": "20\ncharge = 0\n C 3.486715 -0.724250 1.672155\n C 3.015545 -0.334174 0.280660\n C 3.435007 1.068551 -0.146932\n C 4.922617 1.248099 -0.271592\n N 5.486733 2.585726 -0.444086\n C 5.728005 1.860689 0.803688\n C 7.144192 1.459763 1.083603\n H 3.137185 -1.723625 1.941351\n H 3.108434 -0.026900 2.425546\n H 4.576862 -0.724127 1.741413\n H 1.924038 -0.402870 0.233007\n H 3.394407 -1.057078 -0.450979\n H 3.045745 1.804885 0.568598\n H 2.971596 1.299662 -1.113689\n H 5.416286 0.501601 -0.893347\n H 4.758881 3.281857 -0.315051\n H 5.160462 2.190397 1.672611\n H 7.637393 1.146607 0.161518\n H 7.185046 0.632991 1.798472\n H 7.712451 2.295687 1.500166"
  },
  {
    "path": "test/qm7/2050.xyz",
    "content": "18\ncharge = 0\n C 0.998478 0.794516 -0.185180\n C 2.485861 0.857313 -0.113649\n C 3.224688 0.307728 0.843949\n C 4.695411 0.364750 0.953887\n N 5.506457 1.260807 0.140746\n C 5.377716 1.530551 1.570755\n C 6.615297 1.386947 2.401720\n H 0.668736 0.319416 -1.114605\n H 0.557772 1.796668 -0.173678\n H 0.582090 0.231237 0.652116\n H 2.978577 1.389895 -0.926125\n H 2.725539 -0.254450 1.632586\n H 5.167643 -0.603126 1.117381\n H 4.910199 1.887184 -0.389388\n H 4.714666 2.347526 1.848301\n H 7.210754 0.542018 2.050891\n H 6.365574 1.225823 3.453850\n H 7.235522 2.284876 2.334252"
  },
  {
    "path": "test/qm7/2051.xyz",
    "content": "20\ncharge = 0\n C 0.950964 -0.225325 0.163794\n C 2.449643 0.046452 0.105070\n C 2.851337 1.062253 1.164832\n C 3.207208 -1.263408 0.165582\n N 4.661279 -1.326080 0.283045\n C 3.830257 -1.804435 1.390173\n C 3.881533 -3.273676 1.682436\n H 0.378153 0.697684 0.044513\n H 0.675424 -0.668860 1.125265\n H 0.640302 -0.916124 -0.624053\n H 2.670881 0.485808 -0.877700\n H 2.545577 0.739013 2.163374\n H 2.366290 2.021086 0.968986\n H 3.928944 1.248842 1.184421\n H 2.825129 -1.998837 -0.541507\n H 5.035530 -0.407416 0.497493\n H 3.787149 -1.163501 2.267641\n H 3.935610 -3.842595 0.752348\n H 2.994685 -3.595350 2.235399\n H 4.762695 -3.523149 2.279697"
  },
  {
    "path": "test/qm7/2052.xyz",
    "content": "16\ncharge = 0\n C 1.074059 -0.032719 -0.016503\n C 2.524055 -0.021237 -0.043553\n C 3.727879 -0.009178 -0.062447\n C 5.161674 -0.018952 -0.085791\n N 5.874204 -0.555023 -1.257313\n C 5.904691 0.878887 -1.008405\n C 7.226521 1.471228 -0.628641\n H 0.675394 -0.850966 -0.621778\n H 0.662941 0.903503 -0.402710\n H 0.706793 -0.163947 1.004482\n H 5.637941 -0.273046 0.857344\n H 5.196611 -0.775791 -1.979642\n H 5.274125 1.498804 -1.641089\n H 7.781970 0.782243 0.010234\n H 7.093289 2.415173 -0.094157\n H 7.831673 1.665611 -1.518050"
  },
  {
    "path": "test/qm7/2053.xyz",
    "content": "20\ncharge = 0\n C 0.815226 -0.078894 -0.174452\n C 2.335301 -0.065528 -0.091862\n C 2.795015 1.023334 0.872535\n C 2.975181 -1.406851 0.262389\n N 4.402724 -1.499236 0.091164\n C 2.456286 -2.208233 1.417033\n C 2.264366 -2.702778 0.012003\n H 0.445786 0.918807 -0.423910\n H 0.360492 -0.360998 0.779732\n H 0.450205 -0.763988 -0.941381\n H 2.712432 0.191432 -1.092366\n H 2.436218 0.817090 1.885350\n H 2.407456 2.000161 0.572747\n H 3.883775 1.104577 0.912217\n H 4.886915 -0.838149 0.686013\n H 4.661709 -1.294087 -0.867249\n H 1.583421 -1.847604 1.947822\n H 3.192065 -2.710006 2.032071\n H 1.262043 -2.688709 -0.394316\n H 2.882603 -3.529520 -0.312540"
  },
  {
    "path": "test/qm7/2054.xyz",
    "content": "20\ncharge = 0\n C 1.576689 -0.499596 0.619822\n C 1.747563 -1.233725 -0.700753\n C 2.765196 -0.604803 -1.646413\n C 4.194410 -0.587204 -1.141112\n N 4.792055 -1.837582 -0.755132\n C 5.141096 0.382868 -1.780038\n C 4.679879 0.604011 -0.369490\n H 2.504534 -0.481688 1.195856\n H 0.809827 -0.973178 1.237393\n H 1.275243 0.539117 0.456121\n H 2.028256 -2.276028 -0.508593\n H 0.782487 -1.282179 -1.215738\n H 2.744459 -1.151016 -2.598605\n H 2.458981 0.422067 -1.878206\n H 4.766460 -2.499730 -1.522540\n H 4.294617 -2.255064 0.022428\n H 4.755207 1.036296 -2.553590\n H 6.160064 0.047252 -1.922655\n H 3.981440 1.409915 -0.180363\n H 5.393848 0.417278 0.422518"
  },
  {
    "path": "test/qm7/2055.xyz",
    "content": "20\ncharge = 0\n C 0.857333 0.069547 0.228503\n C 2.365865 0.185597 0.092031\n C 2.960994 -0.853040 -0.845592\n C 4.472941 -0.744804 -0.983255\n C 5.060031 -1.785469 -1.893510\n C 5.249355 -1.504510 -3.328909\n N 6.403083 -1.622747 -2.437596\n H 0.456244 0.824715 0.908332\n H 0.570979 -0.912061 0.616539\n H 0.362655 0.197237 -0.738545\n H 2.833186 0.089473 1.079050\n H 2.626195 1.187810 -0.268258\n H 2.499218 -0.759290 -1.835769\n H 2.701766 -1.856063 -0.484906\n H 4.934395 -0.830033 0.008802\n H 4.738140 0.250314 -1.363886\n H 4.841881 -2.812925 -1.609075\n H 4.967520 -0.517276 -3.684594\n H 5.154688 -2.296310 -4.064128\n H 6.756451 -0.699576 -2.205643"
  },
  {
    "path": "test/qm7/2056.xyz",
    "content": "18\ncharge = 0\n C 1.377077 -0.412271 -0.788034\n C 2.440132 -0.046519 -0.085693\n C 3.153263 -0.902189 0.907158\n C 4.615166 -1.148491 0.531404\n C 5.353593 -1.955677 1.559924\n C 6.800616 -1.771179 1.766003\n N 5.846689 -1.322536 2.780167\n H 0.907757 0.257206 -1.499607\n H 0.934075 -1.397024 -0.672586\n H 2.850878 0.951396 -0.236428\n H 2.633231 -1.859880 1.010901\n H 3.120852 -0.420620 1.892676\n H 5.128508 -0.188181 0.393517\n H 4.655750 -1.660697 -0.436390\n H 4.943944 -2.947866 1.738867\n H 7.300203 -1.023562 1.156666\n H 7.424601 -2.607688 2.061304\n H 5.726376 -0.316003 2.717371"
  },
  {
    "path": "test/qm7/2057.xyz",
    "content": "14\ncharge = 0\n C 1.203022 -0.025975 0.420334\n C 2.465558 -0.107467 -0.008214\n C 2.959656 -1.297352 -0.621456\n C 3.413563 -2.279623 -1.146491\n C 3.448854 1.008521 0.102603\n C 3.367479 1.997301 1.189777\n N 4.435615 0.999833 1.184303\n H 0.526635 -0.866910 0.330806\n H 0.821037 0.886922 0.859742\n H 3.808279 -3.152846 -1.609676\n H 3.874653 1.316786 -0.848915\n H 2.569017 1.894098 1.916663\n H 3.691308 3.016694 1.010694\n H 4.211443 0.255620 1.838240"
  },
  {
    "path": "test/qm7/2058.xyz",
    "content": "16\ncharge = 0\n C 1.875702 0.529088 -0.840630\n C 3.041673 0.059665 -0.396984\n C 3.390394 -0.074752 1.001043\n C 4.563608 -0.546097 1.432555\n C 4.985879 -0.686962 2.836114\n C 5.493862 0.488026 3.591323\n N 4.224481 -0.134301 3.943093\n H 1.661969 0.607788 -1.899297\n H 1.097637 0.848710 -0.154709\n H 3.798282 -0.251036 -1.114663\n H 2.625891 0.224761 1.716191\n H 5.295299 -0.872936 0.695327\n H 5.446024 -1.644992 3.069306\n H 5.477918 1.444206 3.078217\n H 6.291314 0.359493 4.315475\n H 3.455266 0.429349 3.597840"
  },
  {
    "path": "test/qm7/2059.xyz",
    "content": "16\ncharge = 0\n C 1.304789 -0.538863 -0.391413\n C 2.409393 -0.207827 0.269893\n C 3.184327 1.026273 0.070547\n C 2.609845 2.195399 -0.216658\n C 4.654179 0.868040 0.244136\n C 5.526610 1.979743 0.651990\n N 5.223437 0.908080 1.599832\n H 0.782188 -1.465008 -0.183876\n H 0.896645 0.097220 -1.169802\n H 2.815507 -0.905572 1.000081\n H 1.531263 2.293007 -0.261537\n H 3.197704 3.084364 -0.409664\n H 5.093563 0.076408 -0.358933\n H 5.075432 2.952400 0.814990\n H 6.554145 2.006635 0.306412\n H 4.507972 1.232412 2.244602"
  },
  {
    "path": "test/qm7/2060.xyz",
    "content": "14\ncharge = 0\n C 0.889237 0.019354 -0.176302\n C 2.169681 0.099862 0.187396\n C 2.978805 1.253356 0.052704\n C 3.700716 2.216301 -0.049042\n C 4.545091 3.367001 -0.148114\n C 4.361198 4.317085 -1.276454\n N 3.984028 4.708024 0.069193\n H 0.332150 -0.898726 -0.038149\n H 0.369970 0.862476 -0.615930\n H 2.655658 -0.768630 0.625963\n H 5.543965 3.245428 0.259315\n H 3.584164 4.081555 -1.995331\n H 5.231732 4.824383 -1.677730\n H 2.979116 4.631741 0.188581"
  },
  {
    "path": "test/qm7/2061.xyz",
    "content": "16\ncharge = 0\n C 0.885598 0.265669 0.153388\n C 2.078843 0.132691 0.147581\n C 3.525592 0.002340 0.146109\n C 4.245073 1.349324 0.269634\n C 5.737695 1.195073 0.281691\n C 6.584579 2.149147 1.018088\n N 6.426212 0.777889 1.500517\n H -0.172777 0.376447 0.156020\n H 3.840980 -0.497321 -0.776471\n H 3.829012 -0.656133 0.967218\n H 3.919365 1.852450 1.186513\n H 3.943568 1.992521 -0.563087\n H 6.156375 0.739410 -0.613594\n H 6.084765 2.949666 1.555540\n H 7.575357 2.396061 0.652800\n H 5.772273 0.760566 2.277532"
  },
  {
    "path": "test/qm7/2062.xyz",
    "content": "14\ncharge = 0\n C 0.910315 0.006466 -0.007387\n C 2.106434 -0.125749 0.006465\n C 3.515983 -0.255554 0.057461\n C 4.239174 -0.916337 -0.852037\n C 5.701962 -1.098669 -0.807672\n C 6.464405 -1.028866 0.450746\n N 6.263395 -2.318767 -0.204664\n H -0.147924 0.117764 -0.026701\n H 4.012046 0.228753 0.894646\n H 3.726592 -1.365984 -1.699237\n H 6.215950 -0.827553 -1.726913\n H 5.923396 -0.828038 1.369249\n H 7.484934 -0.662601 0.436018\n H 5.520048 -2.823356 0.269938"
  },
  {
    "path": "test/qm7/2063.xyz",
    "content": "12\ncharge = 0\n C 0.883397 -0.002573 -0.019022\n C 2.088959 -0.033022 -0.014458\n C 3.450332 -0.066897 -0.009779\n C 4.659637 -0.101595 -0.008556\n C 6.087527 -0.116458 -0.000433\n C 6.816877 -0.806931 -1.097161\n N 6.832103 0.640899 -1.015868\n H -0.180462 0.024013 -0.021884\n H 6.544141 -0.090721 0.984354\n H 6.217104 -1.287467 -1.862196\n H 7.758505 -1.292453 -0.866034\n H 6.179279 1.039406 -1.683063"
  },
  {
    "path": "test/qm7/2064.xyz",
    "content": "18\ncharge = 0\n C 0.598653 -1.221010 0.255244\n C 1.897174 -1.194218 -0.475304\n C 3.086227 -1.421717 0.069004\n C 4.386812 -1.395525 -0.666545\n C 5.129226 -2.706202 -0.591616\n C 4.952800 -3.723127 -1.641475\n N 6.213749 -2.988335 -1.523222\n H 0.087215 -0.255352 0.188410\n H 0.739608 -1.458568 1.311484\n H -0.080588 -1.964566 -0.173967\n H 1.848821 -0.964709 -1.539605\n H 3.140260 -1.651520 1.133148\n H 5.029435 -0.609197 -0.247718\n H 4.213202 -1.138437 -1.717722\n H 5.334744 -3.053174 0.418751\n H 4.283350 -3.480155 -2.461721\n H 5.013697 -4.779151 -1.402075\n H 6.258614 -2.260627 -2.229781"
  },
  {
    "path": "test/qm7/2065.xyz",
    "content": "18\ncharge = 0\n C 2.426735 -1.029251 2.183854\n C 2.331531 0.221854 1.377952\n C 3.318722 1.011243 0.942891\n C 3.000362 2.244794 0.150381\n C 4.746371 0.731725 1.228612\n C 5.785440 0.853216 0.176366\n N 5.746648 1.802370 1.277151\n H 1.804585 -0.957062 3.081629\n H 3.441577 -1.268785 2.499224\n H 2.049252 -1.884686 1.613458\n H 1.317989 0.513465 1.109108\n H 1.943062 2.267882 -0.114235\n H 3.574720 2.299730 -0.779917\n H 3.214240 3.157182 0.717744\n H 4.924183 -0.022305 1.985891\n H 5.475293 1.182320 -0.810114\n H 6.627478 0.169248 0.182465\n H 5.337599 2.676550 0.965119"
  },
  {
    "path": "test/qm7/2066.xyz",
    "content": "18\ncharge = 0\n C 2.391050 -2.191038 -0.038350\n C 2.916870 -0.857662 -0.469323\n C 3.238234 -0.602383 -1.733687\n C 3.051784 0.192450 0.598466\n C 4.003136 -0.177569 1.709745\n C 5.438109 0.130685 1.584987\n N 4.599997 0.867764 2.531838\n H 1.426379 -2.084563 0.469280\n H 3.068124 -2.674016 0.672863\n H 2.260874 -2.861431 -0.888502\n H 3.132782 -1.354595 -2.508012\n H 3.613882 0.368589 -2.038233\n H 2.063482 0.386881 1.037299\n H 3.389660 1.129833 0.144039\n H 3.723241 -1.055023 2.286458\n H 5.760454 0.630347 0.676074\n H 6.181978 -0.515837 2.037431\n H 4.368475 1.780058 2.151337"
  },
  {
    "path": "test/qm7/2067.xyz",
    "content": "18\ncharge = 0\n C 0.727594 0.007592 -0.062561\n C 2.243220 0.116022 -0.016895\n C 2.861870 0.630671 -1.285099\n C 2.224177 0.974838 -2.395168\n C 2.687784 0.967778 1.152074\n C 2.891018 0.364825 2.480927\n N 4.033143 0.839378 1.699181\n H 0.398153 -0.646450 -0.872648\n H 0.268203 0.987987 -0.214219\n H 0.347652 -0.398058 0.877035\n H 2.656080 -0.890001 0.159581\n H 3.945138 0.735582 -1.254172\n H 1.146643 0.901358 -2.491037\n H 2.765371 1.346796 -3.257333\n H 2.342813 1.998781 1.106404\n H 2.734873 -0.706568 2.571960\n H 2.683132 0.932884 3.380995\n H 4.508538 0.050385 1.271386"
  },
  {
    "path": "test/qm7/2068.xyz",
    "content": "20\ncharge = 0\n C 1.006820 -0.687875 -0.553768\n C 2.080672 0.382722 -0.421277\n C 1.721905 1.615104 -1.240040\n C 2.320927 0.716596 1.051293\n C 3.472818 1.649265 1.301360\n C 3.258084 3.093867 1.508719\n N 3.662007 2.238675 2.622626\n H 0.854673 -0.969490 -1.598687\n H 0.048927 -0.326043 -0.166110\n H 1.270960 -1.590757 0.003097\n H 3.017614 -0.028341 -0.820743\n H 0.795473 2.067712 -0.871041\n H 1.566446 1.354240 -2.289994\n H 2.504568 2.374758 -1.194982\n H 2.502723 -0.218539 1.595943\n H 1.406542 1.151895 1.478305\n H 4.410263 1.343546 0.840085\n H 2.233986 3.453987 1.475075\n H 4.004093 3.813907 1.189254\n H 2.858999 2.029774 3.207866"
  },
  {
    "path": "test/qm7/2069.xyz",
    "content": "18\ncharge = 0\n C 0.892455 0.087702 0.101405\n C 2.383620 -0.023000 0.036849\n C 2.907730 -0.938827 -1.023239\n C 3.161645 0.644404 0.891184\n C 4.643237 0.624956 0.951425\n C 5.472244 1.075341 -0.186155\n N 5.368896 1.895298 1.017262\n H 0.487903 0.448548 -0.850419\n H 0.568974 0.766315 0.891779\n H 0.436510 -0.891931 0.280836\n H 2.523562 -1.952782 -0.867945\n H 3.995364 -0.984659 -1.035360\n H 2.559124 -0.625924 -2.013384\n H 2.675912 1.250247 1.655893\n H 5.074216 -0.125252 1.612708\n H 4.951436 1.401940 -1.080385\n H 6.448467 0.634060 -0.358598\n H 4.717016 2.656172 0.850046"
  },
  {
    "path": "test/qm7/2070.xyz",
    "content": "20\ncharge = 0\n C 1.077872 0.182366 0.159702\n C 2.590542 0.088890 -0.047899\n C 2.881669 -0.410428 -1.462528\n C 3.207079 1.473212 0.130220\n C 3.134860 -0.941182 0.930028\n C 4.490460 -0.900803 1.506773\n N 3.315857 -0.671437 2.350820\n H 0.629301 0.878372 -0.554507\n H 0.838865 0.530507 1.168015\n H 0.602750 -0.792791 0.023111\n H 2.464470 0.271654 -2.208614\n H 2.440754 -1.397174 -1.629032\n H 3.957773 -0.488387 -1.638049\n H 2.741647 2.174600 -0.566436\n H 4.280012 1.473010 -0.074040\n H 3.047388 1.874364 1.135612\n H 2.712719 -1.929714 0.753789\n H 5.126105 -0.053836 1.272106\n H 5.023851 -1.824688 1.703791\n H 3.220425 0.322655 2.531956"
  },
  {
    "path": "test/qm7/2071.xyz",
    "content": "16\ncharge = 0\n C 1.042005 -0.286655 -0.029528\n C 2.548913 -0.018416 -0.089651\n C 3.025590 0.537101 1.170423\n C 3.403374 0.967950 2.226274\n C 3.305472 -1.278460 -0.480121\n C 4.727126 -1.475041 -0.157856\n N 3.694745 -2.265190 0.514747\n H 0.492897 0.624093 0.212832\n H 0.815674 -1.037117 0.730052\n H 0.690313 -0.658057 -0.994519\n H 2.733959 0.728711 -0.872584\n H 3.735427 1.366308 3.155963\n H 2.924642 -1.717847 -1.399226\n H 5.222422 -0.695493 0.412151\n H 5.363275 -2.030774 -0.837984\n H 3.543064 -1.881914 1.444725"
  },
  {
    "path": "test/qm7/2072.xyz",
    "content": "16\ncharge = 0\n C 0.977139 0.001371 -0.047383\n C 2.427140 0.054058 -0.055253\n C 3.628531 0.099352 -0.061931\n C 5.083235 0.172953 -0.079070\n C 5.611885 1.357862 -0.851998\n C 6.904854 1.250946 -1.551056\n N 5.654576 1.325052 -2.304926\n H 0.553461 0.827290 -0.624248\n H 0.586499 0.068494 0.971139\n H 0.615171 -0.932598 -0.484607\n H 5.493587 -0.748469 -0.511004\n H 5.457371 0.219791 0.950535\n H 5.316330 2.323075 -0.450088\n H 7.425711 0.299145 -1.496074\n H 7.550903 2.116898 -1.645490\n H 5.385816 0.405970 -2.642055"
  },
  {
    "path": "test/qm7/2073.xyz",
    "content": "18\ncharge = 0\n C 1.952120 -1.304834 -0.576258\n C 2.562267 -0.055332 0.049735\n C 3.071237 0.911693 -0.967860\n C 4.330572 1.322569 -1.068072\n C 4.865036 2.258462 -2.077856\n C 5.305622 1.766527 -3.405346\n N 4.126128 2.616571 -3.277072\n H 1.557696 -1.976502 0.189654\n H 2.696156 -1.853427 -1.158586\n H 1.128937 -1.047145 -1.248148\n H 3.375577 -0.334017 0.726562\n H 1.800344 0.439967 0.664253\n H 2.327472 1.291834 -1.668667\n H 5.059030 0.962650 -0.342136\n H 5.427758 3.091360 -1.660358\n H 5.160745 0.710679 -3.611106\n H 6.155860 2.225073 -3.899063\n H 3.287833 2.050162 -3.352157"
  },
  {
    "path": "test/qm7/2074.xyz",
    "content": "18\ncharge = 0\n C 2.699202 -1.318029 0.375376\n C 2.718822 0.187201 0.127227\n C 3.350221 0.977839 1.239434\n C 2.664715 1.878512 1.938869\n C 4.786785 0.683170 1.488260\n C 5.477091 1.034797 2.739703\n N 5.171874 -0.363949 2.450054\n H 2.256139 -1.842884 -0.473882\n H 2.108012 -1.558448 1.262841\n H 3.705961 -1.712921 0.526377\n H 1.701880 0.551786 -0.039280\n H 3.276564 0.385433 -0.796879\n H 1.611425 2.051877 1.745704\n H 3.125210 2.478390 2.714753\n H 5.389902 0.639201 0.583084\n H 4.911191 1.534276 3.518125\n H 6.531467 1.287649 2.712590\n H 4.347028 -0.636711 2.976633"
  },
  {
    "path": "test/qm7/2075.xyz",
    "content": "20\ncharge = 0\n C 3.011743 -1.631365 0.451981\n C 2.463284 -0.257683 0.799981\n C 3.266896 0.916874 0.242002\n C 2.550152 2.233948 0.518361\n C 4.668320 0.956260 0.797747\n C 5.800979 0.333052 0.089085\n N 5.687165 1.788197 0.165097\n H 2.365175 -2.420697 0.842240\n H 4.009907 -1.784733 0.866810\n H 3.079486 -1.766257 -0.631597\n H 2.400786 -0.149943 1.889971\n H 1.434584 -0.173391 0.432830\n H 3.349983 0.786871 -0.847561\n H 2.437819 2.393098 1.595160\n H 1.551061 2.238639 0.075413\n H 3.103288 3.086095 0.116625\n H 4.713786 0.991333 1.885954\n H 5.591644 -0.153399 -0.859160\n H 6.630697 -0.092481 0.643713\n H 5.332732 2.151683 -0.714663"
  },
  {
    "path": "test/qm7/2076.xyz",
    "content": "16\ncharge = 0\n C 1.060862 0.181653 -0.160057\n C 2.542985 0.024773 0.171841\n C 3.082229 -1.269433 -0.214798\n C 3.514345 -2.345522 -0.540922\n C 4.020981 -3.622769 -0.953339\n C 4.086847 -4.740548 0.020667\n N 3.111950 -4.772231 -1.057172\n H 0.704228 1.167423 0.145839\n H 0.465030 -0.573282 0.355962\n H 0.888959 0.070712 -1.231957\n H 2.700763 0.173812 1.245607\n H 3.119581 0.808937 -0.330672\n H 4.765606 -3.592032 -1.743053\n H 3.748913 -4.533171 1.030131\n H 4.889433 -5.465383 -0.062886\n H 2.198496 -4.501048 -0.708102"
  },
  {
    "path": "test/qm7/2077.xyz",
    "content": "22\ncharge = 0\n C 3.052587 0.806574 -0.431481\n C 2.222780 -0.418688 -0.080341\n C 2.375344 -0.884950 1.362815\n C 3.759314 -1.409988 1.716929\n C 3.854745 -1.923124 3.145032\n C 5.222786 -2.486918 3.519309\n N 6.339421 -1.556367 3.518147\n H 2.866289 1.129457 -1.458428\n H 4.124041 0.613659 -0.340426\n H 2.810568 1.645375 0.228143\n H 2.483803 -1.243493 -0.754058\n H 1.166628 -0.198974 -0.268560\n H 1.640462 -1.673842 1.561172\n H 2.119570 -0.058197 2.037997\n H 4.502199 -0.619692 1.562588\n H 4.024523 -2.220356 1.024624\n H 3.100630 -2.705714 3.296787\n H 3.598298 -1.114622 3.842436\n H 5.474059 -3.307280 2.837398\n H 5.163906 -2.933338 4.517128\n H 6.487114 -1.169817 2.594572\n H 6.153723 -0.776696 4.138126"
  },
  {
    "path": "test/qm7/2078.xyz",
    "content": "12\ncharge = 0\n C 1.032655 0.191252 0.229114\n C 2.337244 -0.019170 0.073763\n C 3.112266 -1.055933 0.854495\n C 3.688325 -2.088890 0.007875\n C 4.157495 -2.934981 -0.700312\n C 3.083548 0.767472 -0.859092\n N 3.704434 1.401921 -1.592714\n H 0.458282 -0.398678 0.933538\n H 0.511462 0.950295 -0.340110\n H 2.442814 -1.508712 1.590728\n H 3.914762 -0.560266 1.412743\n H 4.578215 -3.682210 -1.331038"
  },
  {
    "path": "test/qm7/2079.xyz",
    "content": "14\ncharge = 0\n C 1.072888 -0.157910 0.528389\n C 2.377794 -0.024025 0.296478\n C 2.931042 0.420840 -0.965307\n C 4.235406 0.560955 -1.199604\n C 4.798693 1.046467 -2.501267\n C 5.758687 0.111870 -3.077694\n N 6.519727 -0.627479 -3.519614\n H 0.698921 -0.496340 1.486648\n H 0.337323 0.066279 -0.237444\n H 3.089810 -0.258106 1.084541\n H 2.218934 0.649796 -1.756717\n H 4.955399 0.325331 -0.420421\n H 5.316955 2.003344 -2.363616\n H 3.999722 1.217347 -3.227671"
  },
  {
    "path": "test/qm7/2080.xyz",
    "content": "14\ncharge = 0\n C 0.923845 -0.237866 0.886041\n C 2.055997 -0.452155 0.224095\n C 2.641095 0.467214 -0.758182\n C 1.918291 1.179232 -1.619079\n C 4.151187 0.576383 -0.752844\n C 4.808941 -0.701602 -0.992470\n N 5.319114 -1.715265 -1.175733\n H 0.539739 -0.967470 1.588623\n H 0.352500 0.675091 0.756091\n H 2.622554 -1.359891 0.423131\n H 0.839402 1.087608 -1.652081\n H 2.381926 1.860557 -2.323225\n H 4.499148 0.949704 0.217032\n H 4.484250 1.285261 -1.513998"
  },
  {
    "path": "test/qm7/2081.xyz",
    "content": "14\ncharge = 0\n C 1.479007 -0.436875 1.031358\n C 2.334112 0.011792 0.127843\n C 3.083770 -0.881617 -0.830830\n C 2.713253 -0.586939 -2.264403\n C 2.128329 -1.462108 -3.064892\n C 4.527344 -0.712478 -0.644380\n N 5.658108 -0.559088 -0.503661\n H 0.948750 0.242197 1.688050\n H 1.276756 -1.496576 1.149670\n H 2.527664 1.076386 0.028814\n H 2.843479 -1.925925 -0.607548\n H 2.946600 0.414754 -2.614819\n H 1.892710 -2.468995 -2.735449\n H 1.863519 -1.202127 -4.082654"
  },
  {
    "path": "test/qm7/2082.xyz",
    "content": "12\ncharge = 0\n C 1.343557 -1.069240 0.034209\n C 2.183480 -0.050864 0.092766\n C 2.952396 0.454854 -1.109855\n C 2.628035 1.848678 -1.408984\n C 2.338928 2.988225 -1.638742\n C 4.396279 0.293150 -0.896962\n N 5.520831 0.143837 -0.716114\n H 0.804233 -1.400056 0.913419\n H 1.161858 -1.609523 -0.889251\n H 2.361062 0.487006 1.018264\n H 2.687252 -0.162203 -1.976937\n H 2.086879 4.001636 -1.846502"
  },
  {
    "path": "test/qm7/2083.xyz",
    "content": "12\ncharge = 0\n C 1.016739 0.152656 0.094597\n C 2.339293 0.009322 0.024071\n C 3.038863 -0.348740 -1.156188\n C 3.656353 -0.651419 -2.143740\n C 4.401883 -1.017371 -3.337864\n C 3.548944 -1.226464 -4.505544\n N 2.894302 -1.394888 -5.433870\n H 0.539958 0.428248 1.026911\n H 0.383381 -0.000709 -0.770836\n H 2.948972 0.169893 0.909551\n H 4.973202 -1.936445 -3.164634\n H 5.132809 -0.239092 -3.585153"
  },
  {
    "path": "test/qm7/2084.xyz",
    "content": "14\ncharge = 0\n C 1.314088 -0.393636 0.869957\n C 2.150871 0.179200 0.017644\n C 2.957430 -0.558418 -1.010476\n C 4.423212 -0.409295 -0.773687\n C 5.270711 0.148932 -1.638812\n C 6.661259 0.281595 -1.375767\n N 7.791536 0.399486 -1.183865\n H 0.756721 0.189639 1.593387\n H 1.151840 -1.467203 0.872277\n H 2.292322 1.257319 0.045916\n H 2.711768 -0.193876 -2.013708\n H 2.694642 -1.621663 -0.973971\n H 4.802988 -0.771855 0.177985\n H 4.927091 0.528173 -2.596680"
  },
  {
    "path": "test/qm7/2085.xyz",
    "content": "14\ncharge = 0\n C 1.263536 0.480030 -1.062901\n C 1.919671 -0.224770 -0.153001\n C 2.832248 0.357936 0.872985\n C 4.267220 -0.098771 0.755062\n C 4.780925 -0.753919 -0.284689\n C 5.108157 0.233732 1.864663\n N 5.752890 0.520774 2.775312\n H 0.595712 0.006034 -1.772668\n H 1.365047 1.559046 -1.126931\n H 1.793405 -1.305168 -0.121443\n H 2.477678 0.091665 1.876129\n H 2.807957 1.452165 0.828015\n H 4.161604 -1.002049 -1.138006\n H 5.823059 -1.045397 -0.306026"
  },
  {
    "path": "test/qm7/2086.xyz",
    "content": "12\ncharge = 0\n C 1.603102 0.088359 -1.259921\n C 2.423877 0.126059 -0.223255\n C 3.158543 -1.075917 0.304299\n C 4.594613 -0.877927 0.343538\n C 5.785472 -0.693688 0.373431\n C 7.136726 -0.490485 0.407379\n N 8.278772 -0.318304 0.436952\n H 1.082128 0.976430 -1.596916\n H 1.420501 -0.829507 -1.809758\n H 2.598527 1.058317 0.306227\n H 2.932938 -1.955146 -0.307622\n H 2.818603 -1.304401 1.322837"
  },
  {
    "path": "test/qm7/2087.xyz",
    "content": "16\ncharge = 0\n C 1.375724 0.544434 -1.133486\n C 2.172995 0.103090 -0.170285\n C 3.038994 -1.110475 -0.260978\n C 4.529067 -0.788981 -0.152572\n C 5.050919 0.066655 -1.309324\n C 4.936687 -0.606135 -2.594370\n N 4.836547 -1.155521 -3.599616\n H 0.770993 1.434974 -1.006085\n H 1.294631 0.024245 -2.083156\n H 2.224666 0.657236 0.766763\n H 2.843536 -1.638283 -1.199653\n H 2.781424 -1.800825 0.550096\n H 5.101287 -1.719031 -0.106785\n H 4.726320 -0.247617 0.777831\n H 6.101771 0.324601 -1.152469\n H 4.490548 1.004513 -1.370300"
  },
  {
    "path": "test/qm7/2088.xyz",
    "content": "12\ncharge = 0\n C 0.860195 0.004475 -0.061793\n C 2.060776 -0.029485 0.001332\n C 3.476199 -0.046533 0.039100\n C 4.190132 -0.646839 0.991181\n C 5.688208 -0.674816 0.991007\n C 6.254609 -0.149918 2.227973\n N 6.693016 0.259029 3.208395\n H -0.202948 0.031245 -0.108130\n H 3.986147 0.469514 -0.771924\n H 3.688782 -1.153654 1.809212\n H 6.086746 -0.099490 0.151177\n H 6.048358 -1.704437 0.876072"
  },
  {
    "path": "test/qm7/2089.xyz",
    "content": "10\ncharge = 0\n C 1.027342 -0.045195 0.121037\n C 2.223224 -0.028037 0.087333\n C 3.687030 -0.025748 0.043769\n C 4.211961 0.625266 -1.158432\n C 4.647061 1.143516 -2.145178\n C 4.249409 0.582400 1.260477\n N 4.698713 1.035064 2.214734\n H -0.037080 -0.055192 0.151744\n H 4.027639 -1.071482 0.039126\n H 5.031900 1.610209 -3.021610"
  },
  {
    "path": "test/qm7/2090.xyz",
    "content": "10\ncharge = 0\n C 0.840453 -0.041916 -0.031628\n C 2.044992 -0.057056 -0.037980\n C 3.408148 -0.073720 -0.044972\n C 4.613205 -0.088379 -0.051123\n C 6.065663 -0.089737 -0.051667\n C 6.638197 -1.329846 -0.570641\n N 7.108517 -2.296050 -0.974987\n H -0.224067 -0.030998 -0.027045\n H 6.443885 0.064096 0.965449\n H 6.443909 0.742687 -0.656018"
  },
  {
    "path": "test/qm7/2091.xyz",
    "content": "12\ncharge = 0\n C 0.908503 0.080439 -0.067082\n C 2.105223 0.068136 0.010256\n C 3.557020 0.072833 0.117435\n C 4.050872 1.132361 1.051888\n C 4.861470 0.886283 2.079224\n C 5.335234 1.910571 2.943567\n N 5.733740 2.723619 3.656095\n H -0.153766 0.085643 -0.136758\n H 3.981903 0.252047 -0.878895\n H 3.911936 -0.911074 0.438262\n H 3.717780 2.147459 0.859106\n H 5.198583 -0.121607 2.302101"
  },
  {
    "path": "test/qm7/2092.xyz",
    "content": "10\ncharge = 0\n C 0.945693 -0.102851 -0.099318\n C 2.141561 -0.088804 -0.035634\n C 3.597497 -0.074240 0.030669\n C 4.105710 0.219154 1.360769\n C 4.536620 0.461209 2.458130\n C 5.025621 0.736263 3.705130\n N 5.440512 0.968427 4.757685\n H -0.117627 -0.114761 -0.152940\n H 3.992948 0.669202 -0.671900\n H 3.992874 -1.044300 -0.293903"
  },
  {
    "path": "test/qm7/2093.xyz",
    "content": "14\ncharge = 0\n C 4.108170 0.883314 -2.475597\n C 3.907439 0.417783 -1.387254\n C 3.686165 -0.118498 -0.054079\n C 4.320676 0.738097 1.042621\n C 5.842853 0.827897 0.931676\n C 6.489020 -0.461939 1.121701\n N 6.973695 -1.492783 1.278287\n H 4.277605 1.282841 -3.447581\n H 4.085081 -1.137800 -0.004005\n H 2.610016 -0.197133 0.127442\n H 4.048754 0.324581 2.016709\n H 3.917186 1.751986 0.991803\n H 6.239364 1.521422 1.677868\n H 6.124084 1.212432 -0.053494"
  },
  {
    "path": "test/qm7/2094.xyz",
    "content": "20\ncharge = 0\n C 0.760935 -0.507428 -0.768949\n C 2.243273 -0.466340 -0.920463\n C 2.982410 0.636626 -0.925755\n C 4.469590 0.687164 -1.060007\n C 4.957330 1.557420 -2.217084\n C 4.587101 1.014758 -3.584259\n N 5.126096 1.868158 -4.634390\n H 0.287134 -0.991786 -1.628999\n H 0.342071 0.496188 -0.670545\n H 0.468870 -1.085389 0.113950\n H 2.745477 -1.427175 -1.031344\n H 2.480754 1.599685 -0.816828\n H 4.862915 -0.329648 -1.169127\n H 4.896111 1.085618 -0.131199\n H 6.044966 1.664468 -2.168405\n H 4.542718 2.568266 -2.106686\n H 3.496081 0.880418 -3.636091\n H 5.028533 0.018577 -3.701664\n H 4.708836 2.790239 -4.581821\n H 4.895708 1.497490 -5.547824"
  },
  {
    "path": "test/qm7/2095.xyz",
    "content": "14\ncharge = 0\n C 1.092114 -0.198885 0.504023\n C 2.551193 0.030489 0.370387\n C 3.162541 1.066330 -0.234428\n C 2.495859 2.187835 -0.889561\n C 3.125940 3.200015 -1.480594\n C 4.595625 1.076612 -0.240207\n N 5.746981 1.104622 -0.256283\n H 0.820027 -1.156898 0.049130\n H 0.482715 0.579665 0.049204\n H 0.819699 -0.273452 1.561839\n H 3.191705 -0.726930 0.812843\n H 1.411987 2.170614 -0.879711\n H 4.208751 3.256762 -1.513529\n H 2.569903 4.002181 -1.949194"
  },
  {
    "path": "test/qm7/2096.xyz",
    "content": "20\ncharge = 0\n C 0.707347 -0.279343 -0.204190\n C 2.163738 -0.150034 0.089469\n C 2.757689 0.581769 1.034261\n C 2.027694 1.454263 2.009618\n C 4.254626 0.574631 1.170375\n C 4.758353 -0.026382 2.477325\n N 6.211030 0.037143 2.529708\n H 0.491365 0.011237 -1.237631\n H 0.081911 0.326642 0.450889\n H 0.382170 -1.320086 -0.101348\n H 2.814143 -0.733713 -0.560673\n H 0.967245 1.550811 1.781873\n H 2.463364 2.458810 2.021434\n H 2.112132 1.066625 3.029902\n H 4.644041 1.597863 1.103146\n H 4.690365 0.014989 0.335454\n H 4.350740 -1.045105 2.576045\n H 4.371727 0.551426 3.322049\n H 6.613413 -0.531673 1.793939\n H 6.554507 -0.333262 3.406847"
  },
  {
    "path": "test/qm7/2097.xyz",
    "content": "20\ncharge = 0\n C 0.099721 0.147357 0.128864\n C 1.568130 0.398136 0.200196\n C 2.496364 -0.348019 0.799203\n C 2.203958 -1.639078 1.505087\n C 3.957712 0.051316 0.788459\n C 4.547553 0.058131 2.202449\n N 4.180465 1.303735 0.082900\n H -0.455091 0.984999 0.564750\n H -0.213671 -0.758152 0.648542\n H -0.229554 0.070114 -0.912794\n H 1.913309 1.285752 -0.321822\n H 1.234051 -2.049398 1.227562\n H 2.213540 -1.521923 2.593416\n H 2.961907 -2.391192 1.263108\n H 4.487641 -0.723418 0.214961\n H 4.466305 -0.911987 2.697319\n H 5.607421 0.323166 2.164958\n H 4.033181 0.798759 2.822846\n H 5.175113 1.471238 -0.005533\n H 3.804136 2.074962 0.624740"
  },
  {
    "path": "test/qm7/2098.xyz",
    "content": "16\ncharge = 0\n C 0.917077 -0.298909 -0.050428\n C 2.394802 -0.200005 0.106315\n C 3.077950 0.532822 0.984260\n C 2.492113 1.437741 2.018431\n C 4.588633 0.461982 0.983445\n C 5.215557 1.754317 0.729825\n N 5.697669 2.779253 0.532426\n H 0.617501 0.011318 -1.056445\n H 0.367833 0.311398 0.665444\n H 0.586135 -1.335623 0.066832\n H 2.971351 -0.805455 -0.591102\n H 1.404552 1.458526 1.990138\n H 2.854794 2.461696 1.883861\n H 2.798899 1.125739 3.022752\n H 4.941819 -0.244885 0.228989\n H 4.953803 0.107884 1.955375"
  },
  {
    "path": "test/qm7/2099.xyz",
    "content": "12\ncharge = 0\n C 0.940689 -0.024089 -0.074072\n C 2.421065 0.077251 -0.011651\n C 3.083134 1.079287 0.596302\n C 2.421321 2.156090 1.248798\n C 1.855537 3.062777 1.798058\n C 4.514561 1.088820 0.603181\n N 5.665978 1.095330 0.608038\n H 0.624746 -0.914843 -0.614592\n H 0.511194 0.853560 -0.566490\n H 0.510282 -0.055086 0.931413\n H 3.018428 -0.697433 -0.480872\n H 1.361046 3.869295 2.286649"
  },
  {
    "path": "test/qm7/2100.xyz",
    "content": "18\ncharge = 0\n C 0.580617 1.403359 1.312082\n C 1.948495 0.878082 1.056050\n C 3.082456 1.462937 1.449332\n C 4.404130 0.935881 1.187808\n C 5.541423 1.512493 1.583556\n C 6.902907 0.966101 1.322731\n N 7.736484 1.969174 0.672051\n H -0.019626 0.684751 1.880283\n H 0.043425 1.582234 0.374510\n H 0.609794 2.340225 1.871698\n H 2.015331 -0.058292 0.503427\n H 3.030973 2.398795 2.004227\n H 4.453767 0.000346 0.631199\n H 5.508032 2.455417 2.126340\n H 6.811569 0.020114 0.766710\n H 7.379720 0.722732 2.280646\n H 7.374154 2.178606 -0.250080\n H 8.683040 1.629845 0.556732"
  },
  {
    "path": "test/qm7/2101.xyz",
    "content": "14\ncharge = 0\n C 0.863897 0.050767 0.143082\n C 2.345985 0.091071 0.202879\n C 3.135516 -0.951660 0.482394\n C 4.570146 -0.858807 0.527963\n C 5.381464 -1.892204 0.806419\n C 6.791866 -1.767764 0.843519\n N 7.942118 -1.686657 0.878524\n H 0.506189 0.358275 -0.844997\n H 0.426743 0.752861 0.860596\n H 0.476316 -0.946620 0.355837\n H 2.816682 1.052149 0.001296\n H 2.690516 -1.923318 0.687581\n H 5.012124 0.112731 0.322591\n H 4.979337 -2.878214 1.017015"
  },
  {
    "path": "test/qm7/2102.xyz",
    "content": "18\ncharge = 0\n C 1.198898 2.053120 -1.623047\n C 2.677458 1.896957 -1.545986\n C 3.305605 1.036979 -0.741519\n C 4.746435 0.832863 -0.639479\n C 5.234110 -0.100711 0.182144\n C 5.644768 1.694864 -1.483972\n N 7.055057 1.488486 -1.212566\n H 0.832273 1.854596 -2.635799\n H 0.895381 3.076759 -1.378856\n H 0.688400 1.373920 -0.937478\n H 3.259515 2.538307 -2.203918\n H 2.702258 0.401305 -0.095054\n H 4.568765 -0.708942 0.784806\n H 6.297395 -0.290847 0.248218\n H 5.323337 2.741082 -1.358234\n H 5.462617 1.451174 -2.537425\n H 7.291162 1.839165 -0.292063\n H 7.617785 1.999523 -1.879483"
  },
  {
    "path": "test/qm7/2103.xyz",
    "content": "14\ncharge = 0\n C 0.781309 -0.183933 -0.165250\n C 2.252122 -0.389382 -0.143862\n C 3.095299 0.060868 -1.073005\n C 4.539270 -0.138713 -1.054998\n C 5.364265 0.325367 -2.002736\n C 5.093713 -0.874624 0.044524\n N 5.518290 -1.467655 0.935406\n H 0.451262 0.348812 0.732289\n H 0.255652 -1.144115 -0.165093\n H 0.461986 0.384152 -1.040583\n H 2.656028 -0.949727 0.697395\n H 2.718049 0.623254 -1.923622\n H 4.971462 0.884199 -2.843826\n H 6.431873 0.158186 -1.956839"
  },
  {
    "path": "test/qm7/2104.xyz",
    "content": "20\ncharge = 0\n C 0.789613 -0.724018 1.024532\n C 2.257928 -0.859685 0.805467\n C 3.199233 -0.257511 1.522120\n C 4.674195 -0.385892 1.307276\n C 5.306088 0.968216 0.999560\n C 5.330210 -1.041000 2.525902\n N 6.747432 -1.281397 2.300479\n H 0.291679 -0.323857 0.135334\n H 0.571105 -0.060466 1.863653\n H 0.328561 -1.695663 1.229688\n H 2.566282 -1.506817 -0.015631\n H 2.895621 0.396275 2.342056\n H 4.834418 -1.052076 0.448487\n H 5.095504 1.679815 1.804461\n H 4.905930 1.385035 0.072956\n H 6.389216 0.873357 0.911315\n H 4.762417 -1.949216 2.778254\n H 5.235080 -0.362278 3.381336\n H 6.874125 -2.016341 1.614778\n H 7.197563 -1.593071 3.151179"
  },
  {
    "path": "test/qm7/2105.xyz",
    "content": "20\ncharge = 0\n C 0.946552 1.764285 -0.519765\n C 2.146603 0.907925 -0.741399\n C 3.380503 1.226158 -0.372433\n C 4.616938 0.387250 -0.571691\n C 5.076115 -0.154929 0.782418\n C 5.719935 1.276177 -1.162027\n N 4.311676 -0.756750 -1.425163\n H 0.200767 1.244716 0.090690\n H 0.455081 2.010317 -1.466743\n H 1.204921 2.699377 -0.018300\n H 1.985984 -0.052471 -1.225747\n H 3.553752 2.176839 0.131735\n H 6.004986 -0.724218 0.672486\n H 4.312024 -0.810552 1.202076\n H 5.264871 0.658837 1.485716\n H 5.940874 2.129005 -0.513627\n H 5.418421 1.665550 -2.138103\n H 6.642161 0.701855 -1.290180\n H 4.087101 -0.439041 -2.361883\n H 5.128834 -1.351059 -1.502962"
  },
  {
    "path": "test/qm7/2106.xyz",
    "content": "16\ncharge = 0\n C 0.805016 -0.081080 -0.151461\n C 2.290794 -0.144601 -0.219572\n C 3.070444 -0.710659 0.691282\n C 4.572646 -0.737562 0.614139\n C 5.224492 0.017505 1.778109\n C 5.052970 -2.119987 0.582156\n N 5.429285 -3.206717 0.574634\n H 0.455641 0.955930 -0.165280\n H 0.423993 -0.559761 0.752126\n H 0.354213 -0.575366 -1.017545\n H 2.756312 0.310884 -1.093058\n H 2.632390 -1.181425 1.569275\n H 4.881847 -0.275427 -0.329730\n H 4.925768 -0.417492 2.733480\n H 4.904302 1.059962 1.757201\n H 6.312687 -0.021814 1.709734"
  },
  {
    "path": "test/qm7/2107.xyz",
    "content": "16\ncharge = 0\n C 0.881319 0.012513 0.019121\n C 2.363348 -0.034535 0.120867\n C 3.198969 0.503018 -0.771864\n C 4.612029 0.469425 -0.674087\n C 5.817094 0.472526 -0.626112\n C 7.269654 0.438914 -0.558541\n N 7.865427 0.391144 -1.889521\n H 0.443936 0.516453 0.887343\n H 0.457048 -0.996812 0.000639\n H 0.556405 0.537603 -0.880996\n H 2.785186 -0.540358 0.985952\n H 2.789474 1.013330 -1.642000\n H 7.559922 -0.400631 0.093371\n H 7.621802 1.350135 -0.061405\n H 7.523837 -0.420258 -2.389752\n H 8.870833 0.297792 -1.811736"
  },
  {
    "path": "test/qm7/2108.xyz",
    "content": "12\ncharge = 0\n C 0.911429 -0.026193 0.065225\n C 2.403019 -0.049509 0.076168\n C 3.134965 -1.002037 0.666237\n C 4.542955 -1.007295 0.666240\n C 5.752542 -1.038513 0.682934\n C 7.115876 -1.063377 0.695176\n N 8.272136 -1.083701 0.706621\n H 0.529584 0.840638 -0.472544\n H 0.510015 0.005658 1.081995\n H 0.506461 -0.922882 -0.412180\n H 2.928097 0.757588 -0.426481\n H 2.650142 -1.829057 1.181209"
  },
  {
    "path": "test/qm7/2109.xyz",
    "content": "20\ncharge = 0\n C 0.682044 0.685527 0.244716\n C 2.157952 0.865072 0.349247\n C 2.964107 1.181712 -0.657225\n C 4.443863 1.344784 -0.566074\n C 4.948867 2.719038 -1.008506\n C 4.434823 3.832218 -0.105010\n N 6.403153 2.661625 -1.111115\n H 0.384710 -0.326205 0.539356\n H 0.330207 0.858972 -0.774286\n H 0.150436 1.372829 0.910885\n H 2.594992 0.714712 1.336193\n H 2.527018 1.331274 -1.645574\n H 4.939788 0.603292 -1.202678\n H 4.774734 1.153288 0.462537\n H 4.572506 2.896561 -2.024258\n H 4.795110 3.688776 0.919400\n H 3.342620 3.855090 -0.074125\n H 4.786708 4.807627 -0.451827\n H 6.803383 2.479575 -0.196226\n H 6.768779 3.559012 -1.408110"
  },
  {
    "path": "test/qm7/2110.xyz",
    "content": "16\ncharge = 0\n C 0.535481 0.096769 -0.080875\n C 2.018473 0.098400 0.055467\n C 2.878290 0.289146 -0.937830\n C 4.363316 0.295163 -0.788241\n C 5.019401 -0.821929 -1.612628\n C 6.470093 -0.805346 -1.516537\n N 7.615845 -0.775473 -1.425213\n H 0.110818 -0.854477 0.254896\n H 0.227569 0.262865 -1.114860\n H 0.083474 0.876656 0.540039\n H 2.412818 -0.064565 1.058152\n H 2.492367 0.454638 -1.943980\n H 4.638344 0.178937 0.262848\n H 4.773937 1.254701 -1.120299\n H 4.744185 -0.728337 -2.667603\n H 4.659788 -1.798548 -1.276637"
  },
  {
    "path": "test/qm7/2111.xyz",
    "content": "20\ncharge = 0\n C 3.062694 -1.939928 1.325026\n C 2.858783 -0.470406 1.122941\n C 2.159760 0.262291 1.985016\n C 3.460599 0.130000 -0.117200\n C 4.977869 -0.012521 -0.237309\n C 5.741645 0.681307 0.873915\n N 7.176334 0.583413 0.643484\n H 2.527684 -2.299924 2.204519\n H 4.122691 -2.181351 1.451954\n H 2.716096 -2.505251 0.453303\n H 1.708454 -0.176958 2.868373\n H 2.012561 1.326243 1.832897\n H 3.191922 1.189723 -0.167661\n H 3.002575 -0.350380 -0.991133\n H 5.304574 0.403270 -1.194851\n H 5.252170 -1.074382 -0.257946\n H 5.418292 0.276713 1.845281\n H 5.473268 1.743655 0.879053\n H 7.469608 -0.386280 0.670874\n H 7.688303 1.061866 1.374053"
  },
  {
    "path": "test/qm7/2112.xyz",
    "content": "18\ncharge = 0\n C 3.517447 1.316266 0.475275\n C 2.659616 0.131646 0.156352\n C 1.334368 0.162045 0.330197\n C 3.295344 -1.076614 -0.356314\n C 4.602172 -1.243433 -0.567292\n C 5.214886 -2.500382 -1.084517\n N 6.038290 -2.217933 -2.253030\n H 2.914138 2.148511 0.838350\n H 4.069836 1.651037 -0.407629\n H 4.259132 1.069426 1.240675\n H 0.831068 1.044214 0.708839\n H 0.717238 -0.699224 0.098239\n H 2.622899 -1.904997 -0.574737\n H 5.300040 -0.432209 -0.375750\n H 4.423294 -3.246263 -1.254464\n H 5.877715 -2.914773 -0.314583\n H 5.458285 -1.905662 -3.022132\n H 6.525634 -3.050466 -2.558990"
  },
  {
    "path": "test/qm7/2113.xyz",
    "content": "14\ncharge = 0\n C 0.988555 0.340483 0.077169\n C 2.462348 0.092789 0.148011\n C 3.016554 -0.637536 1.122337\n C 3.324488 0.661846 -0.872278\n C 2.904829 1.411695 -1.902475\n C 3.797731 1.940183 -2.868603\n N 4.506933 2.379424 -3.664916\n H 0.472197 -0.146005 0.904236\n H 0.569477 -0.041153 -0.858495\n H 0.766573 1.410881 0.118671\n H 2.417746 -1.084150 1.907422\n H 4.086918 -0.806951 1.158292\n H 4.386691 0.454946 -0.779157\n H 1.856161 1.649048 -2.043614"
  },
  {
    "path": "test/qm7/2114.xyz",
    "content": "18\ncharge = 0\n C 3.561951 0.750535 -1.250584\n C 2.676636 0.048652 -0.266461\n C 1.348158 0.127800 -0.335519\n C 3.339524 -0.755850 0.784518\n C 2.920923 -0.742253 2.050059\n C 4.538234 -1.574347 0.387420\n N 4.236051 -2.434456 -0.746943\n H 2.974270 1.361650 -1.936389\n H 4.126213 0.018878 -1.835204\n H 4.283609 1.398461 -0.743084\n H 0.860995 0.736646 -1.089354\n H 0.712706 -0.426711 0.345030\n H 2.104553 -0.104810 2.368495\n H 3.399770 -1.356506 2.805319\n H 4.901426 -2.107655 1.277396\n H 5.343113 -0.895735 0.079951\n H 3.499453 -3.086958 -0.508590\n H 5.048416 -2.975550 -1.013569"
  },
  {
    "path": "test/qm7/2115.xyz",
    "content": "14\ncharge = 0\n C 1.007205 -0.510760 -0.086232\n C 2.404934 0.020498 -0.115650\n C 2.981089 0.434884 -1.245559\n C 3.134325 0.072510 1.161778\n C 2.635244 -0.321618 2.340362\n C 4.475325 0.581999 1.136754\n N 5.551346 0.990668 1.110455\n H 0.574124 -0.499743 -1.085857\n H 0.367733 0.088227 0.568889\n H 0.980677 -1.539241 0.285725\n H 2.445768 0.398084 -2.186751\n H 3.994065 0.819600 -1.263312\n H 1.630383 -0.714607 2.420998\n H 3.224603 -0.257920 3.245419"
  },
  {
    "path": "test/qm7/2116.xyz",
    "content": "20\ncharge = 0\n C 2.970612 -1.351709 0.476519\n C 2.533538 0.048770 0.158388\n C 1.588731 0.632408 0.891520\n C 3.239314 0.743996 -1.007551\n C 3.131248 -0.107393 -2.271484\n C 2.665508 2.124508 -1.295815\n N 4.669790 0.933210 -0.732303\n H 2.512503 -1.699845 1.402741\n H 4.055877 -1.425737 0.593293\n H 2.688248 -2.048013 -0.318397\n H 1.137188 0.113350 1.730537\n H 1.227313 1.632908 0.691957\n H 2.085757 -0.285306 -2.532650\n H 3.619432 -1.076865 -2.147055\n H 3.620061 0.408595 -3.099918\n H 1.606436 2.073573 -1.555726\n H 3.212158 2.565621 -2.130213\n H 2.775637 2.789085 -0.435239\n H 5.139377 0.041532 -0.630983\n H 4.789773 1.432922 0.141879"
  },
  {
    "path": "test/qm7/2117.xyz",
    "content": "16\ncharge = 0\n C 0.961347 -0.158462 -0.384547\n C 2.387829 0.056844 0.030516\n C 3.035979 -0.777462 0.847647\n C 3.026142 1.215602 -0.500220\n C 3.529146 2.201087 -0.979076\n C 4.138176 3.404648 -1.523067\n N 5.488398 3.602374 -1.009104\n H 0.557791 -1.065429 0.066972\n H 0.886253 -0.242698 -1.471866\n H 0.340675 0.690489 -0.085971\n H 2.541597 -1.655000 1.247830\n H 4.066439 -0.603613 1.130357\n H 3.455084 4.247221 -1.327733\n H 4.198563 3.305634 -2.612878\n H 5.468464 3.651613 0.002042\n H 5.858608 4.482042 -1.347610"
  },
  {
    "path": "test/qm7/2118.xyz",
    "content": "12\ncharge = 0\n C 0.933405 -0.003386 -0.007743\n C 2.431369 0.049935 0.066273\n C 3.104436 0.724790 1.003089\n C 3.139389 -0.669307 -0.932160\n C 3.702756 -1.294644 -1.800233\n C 4.352198 -1.996056 -2.773894\n N 4.901296 -2.590725 -3.599383\n H 0.490419 0.578727 0.800347\n H 0.579597 -1.034626 0.065500\n H 0.579596 0.392712 -0.962692\n H 2.576092 1.277823 1.770794\n H 4.186648 0.739059 1.022893"
  },
  {
    "path": "test/qm7/2119.xyz",
    "content": "16\ncharge = 0\n C 0.852144 -0.225806 -0.173050\n C 2.264785 -0.081769 0.300601\n C 2.576931 -0.084776 1.592606\n C 3.272463 0.063251 -0.802110\n C 4.720760 0.211605 -0.346882\n C 5.631862 0.346383 -1.471707\n N 6.339838 0.451778 -2.371390\n H 0.157821 -0.327702 0.661277\n H 0.744670 -1.102755 -0.819796\n H 0.549753 0.641543 -0.768980\n H 1.808345 -0.192881 2.349448\n H 3.594057 0.018391 1.951427\n H 2.999688 0.927114 -1.419404\n H 3.192821 -0.802106 -1.470340\n H 5.030790 -0.656480 0.242168\n H 4.835652 1.090998 0.293534"
  },
  {
    "path": "test/qm7/2120.xyz",
    "content": "14\ncharge = 0\n C 1.014611 0.048771 0.293557\n C 2.462278 0.069014 -0.089536\n C 3.143084 1.101755 -0.622994\n C 2.615716 2.406996 -0.936664\n C 3.364332 3.376720 -1.465850\n C 3.172557 -1.146754 0.145826\n N 3.715144 -2.143856 0.349199\n H 0.526959 1.000109 0.091888\n H 0.905012 -0.177407 1.357372\n H 0.485848 -0.734299 -0.256065\n H 4.195820 0.948125 -0.843379\n H 1.568229 2.603429 -0.732474\n H 4.415647 3.221701 -1.685315\n H 2.950445 4.350885 -1.694685"
  },
  {
    "path": "test/qm7/2121.xyz",
    "content": "12\ncharge = 0\n C 0.982077 -0.094416 -0.072032\n C 2.464370 0.037083 0.051995\n C 3.100736 0.899866 0.865988\n C 2.446529 1.809156 1.723902\n C 1.926910 2.598906 2.468954\n C 3.254281 -0.827371 -0.763608\n N 3.860363 -1.540525 -1.436461\n H 0.479872 0.608476 0.591150\n H 0.666430 -1.110620 0.178062\n H 0.666395 0.096196 -1.101042\n H 4.186199 0.912047 0.877452\n H 1.464728 3.296913 3.126929"
  },
  {
    "path": "test/qm7/2122.xyz",
    "content": "18\ncharge = 0\n C 1.011929 -0.161628 0.218010\n C 2.482346 -0.043394 -0.049844\n C 2.892315 0.727013 -1.218727\n C 2.065289 1.296465 -2.096476\n C 3.360751 -0.639604 0.772249\n C 4.849927 -0.663481 0.691321\n N 5.416068 -0.278383 1.979582\n H 0.497930 -0.657446 -0.611269\n H 0.551159 0.823741 0.335762\n H 0.826414 -0.737484 1.124793\n H 3.959288 0.843585 -1.378588\n H 0.987482 1.220532 -2.011636\n H 2.449112 1.859604 -2.938624\n H 2.968214 -1.179199 1.631664\n H 5.215449 -0.064719 -0.152097\n H 5.166067 -1.696022 0.495320\n H 5.200101 0.690749 2.179068\n H 6.424359 -0.366330 1.967191"
  },
  {
    "path": "test/qm7/2123.xyz",
    "content": "14\ncharge = 0\n C 0.917880 -0.118735 -0.123004\n C 2.407643 -0.169720 -0.035811\n C 3.032951 -0.832638 1.097970\n C 2.368778 -1.415672 2.095129\n C 3.156412 0.396427 -1.004089\n C 4.574045 0.397027 -1.005120\n N 5.727385 0.410266 -1.027767\n H 0.496279 0.390963 0.747821\n H 0.496275 -1.127612 -0.140083\n H 0.591171 0.405922 -1.020318\n H 4.119295 -0.838622 1.108199\n H 1.285671 -1.439072 2.135155\n H 2.897657 -1.892707 2.910996\n H 2.685640 0.889502 -1.847388"
  },
  {
    "path": "test/qm7/2124.xyz",
    "content": "22\ncharge = 0\n C 3.431299 -1.280655 2.188089\n C 2.891039 -0.966288 0.799241\n C 1.370133 -1.036364 0.790235\n C 3.365309 0.391517 0.284656\n C 4.868492 0.523068 0.098203\n C 5.269012 1.842062 -0.536193\n N 6.716642 1.945559 -0.644047\n H 3.071581 -2.252235 2.536919\n H 3.100033 -0.526745 2.910145\n H 4.522493 -1.305493 2.208947\n H 3.268479 -1.732479 0.107962\n H 0.944140 -0.285108 1.463275\n H 1.014634 -2.015652 1.121151\n H 0.967449 -0.852282 -0.209380\n H 3.014208 1.171427 0.973994\n H 2.869642 0.591234 -0.673620\n H 5.228918 -0.300925 -0.532638\n H 5.392398 0.432381 1.053786\n H 4.920420 2.664226 0.098396\n H 4.744318 1.948557 -1.500159\n H 7.073648 1.227363 -1.263350\n H 6.984115 2.835932 -1.044310"
  },
  {
    "path": "test/qm7/2125.xyz",
    "content": "20\ncharge = 0\n C 0.739062 0.193204 -0.016370\n C 2.182546 -0.162379 -0.202701\n C 2.424753 -1.265440 -1.185067\n C 3.137088 0.483956 0.469000\n C 4.614338 0.275218 0.423239\n C 5.177649 -0.179247 1.764245\n N 6.630511 -0.240305 1.714373\n H 0.287571 0.507249 -0.964084\n H 0.610865 1.000002 0.706695\n H 0.163532 -0.672650 0.329424\n H 1.883693 -2.169437 -0.885135\n H 3.477013 -1.523354 -1.294144\n H 2.040359 -0.989447 -2.173121\n H 2.811538 1.266333 1.154467\n H 5.114744 1.213372 0.155969\n H 4.890369 -0.451691 -0.346198\n H 4.697715 -1.130284 2.043911\n H 4.897211 0.548722 2.532783\n H 6.929609 -0.944704 1.050170\n H 7.008423 -0.508919 2.614143"
  },
  {
    "path": "test/qm7/2126.xyz",
    "content": "20\ncharge = 0\n C 0.899577 0.158399 0.763732\n C 2.176318 0.505773 0.056497\n C 2.444396 1.983086 0.069987\n C 2.975973 -0.403660 -0.518842\n C 2.739234 -1.885400 -0.484841\n C 4.228936 -0.038284 -1.269900\n N 5.413185 -0.417032 -0.502278\n H 0.077516 0.766551 0.370375\n H 0.970403 0.393615 1.831900\n H 0.613752 -0.886349 0.664291\n H 1.690915 2.520330 -0.517349\n H 3.426023 2.260612 -0.309101\n H 2.363265 2.365830 1.093287\n H 2.338628 -2.238548 -1.442608\n H 2.057569 -2.204151 0.301680\n H 3.694259 -2.393408 -0.328760\n H 4.215617 1.015230 -1.570891\n H 4.247810 -0.621639 -2.198424\n H 5.473732 0.143288 0.339213\n H 6.256422 -0.252033 -1.037768"
  },
  {
    "path": "test/qm7/2127.xyz",
    "content": "16\ncharge = 0\n C 0.988367 -0.098486 -0.014228\n C 2.488885 -0.079664 0.024704\n C 3.234373 -0.648389 -1.148206\n C 3.151090 0.431479 1.078686\n C 2.527658 1.026722 2.306133\n C 4.577646 0.421916 1.058540\n N 5.731351 0.422500 1.060473\n H 0.624837 -0.546498 -0.938143\n H 0.571864 0.910639 0.052168\n H 0.571829 -0.671226 0.819246\n H 2.552014 -1.018949 -1.912403\n H 3.883681 -1.473091 -0.842151\n H 3.883654 0.102658 -1.606209\n H 1.440645 1.001572 2.254433\n H 2.841743 2.066023 2.435422\n H 2.841854 0.484794 3.202295"
  },
  {
    "path": "test/qm7/2129.xyz",
    "content": "16\ncharge = 0\n C 0.900374 0.030986 0.127138\n C 2.427917 0.015542 -0.043075\n C 3.063462 -0.912002 1.004916\n C 2.777397 -0.472597 -1.428864\n C 3.443951 0.191072 -2.359119\n C 2.935844 1.373651 0.164241\n N 3.330214 2.439778 0.337710\n H 0.509495 -0.976734 -0.030157\n H 0.434317 0.701310 -0.595574\n H 0.628454 0.354568 1.133420\n H 2.695251 -1.929617 0.856908\n H 2.798451 -0.591347 2.013975\n H 4.149838 -0.918521 0.912158\n H 2.419639 -1.480579 -1.629712\n H 3.814032 1.197123 -2.190663\n H 3.640975 -0.256645 -3.325801"
  },
  {
    "path": "test/qm7/2130.xyz",
    "content": "22\ncharge = 0\n C 0.959579 -0.046876 0.067578\n C 2.486441 -0.073689 0.007091\n C 3.010592 -0.833880 1.224489\n C 2.934884 -0.802008 -1.259017\n C 3.068211 1.347061 0.055370\n C 2.719878 2.276873 -1.093757\n N 3.374311 3.564286 -0.898745\n H 0.559529 -1.064130 0.106976\n H 0.523894 0.443276 -0.806052\n H 0.611410 0.482205 0.959782\n H 2.623575 -1.856744 1.243999\n H 2.708099 -0.343324 2.154280\n H 4.102940 -0.887688 1.214309\n H 2.595786 -1.841660 -1.243692\n H 4.025504 -0.807268 -1.344522\n H 2.528951 -0.338588 -2.161453\n H 4.160622 1.283579 0.112729\n H 2.741952 1.817229 0.993259\n H 1.626620 2.355568 -1.193390\n H 3.092732 1.858282 -2.033175\n H 3.032668 4.005118 -0.052608\n H 3.160532 4.193376 -1.662441"
  },
  {
    "path": "test/qm7/2131.xyz",
    "content": "18\ncharge = 0\n C 0.782858 0.080050 -0.151123\n C 2.290561 -0.063672 0.033537\n C 2.701400 0.482769 1.397197\n C 2.690959 -1.530862 -0.084781\n C 2.972002 0.755036 -1.083651\n C 4.424869 0.713309 -1.036746\n N 5.573071 0.671322 -0.987821\n H 0.249357 -0.483272 0.618071\n H 0.463329 -0.300259 -1.125511\n H 0.470723 1.125574 -0.076164\n H 2.211138 -0.080971 2.194574\n H 2.415802 1.532969 1.505453\n H 3.781143 0.407746 1.546790\n H 2.200530 -2.121291 0.692935\n H 3.770423 -1.658653 0.026014\n H 2.397805 -1.944497 -1.053891\n H 2.661410 1.802985 -1.020721\n H 2.654320 0.385306 -2.063961"
  },
  {
    "path": "test/qm7/2132.xyz",
    "content": "14\ncharge = 0\n C 0.934521 0.074834 0.056255\n C 2.473181 0.100933 0.070083\n C 2.999066 1.306440 -0.728958\n C 2.961985 0.161359 1.449812\n C 3.345548 0.240481 2.582731\n C 2.970587 -1.133305 -0.558156\n N 3.339884 -2.087026 -1.082497\n H 0.559002 0.988858 0.517830\n H 0.556239 -0.781857 0.613206\n H 0.573507 0.017474 -0.971703\n H 2.631264 2.225045 -0.270284\n H 2.643715 1.252466 -1.759073\n H 4.088493 1.325323 -0.730215\n H 3.691108 0.302075 3.587870"
  },
  {
    "path": "test/qm7/2133.xyz",
    "content": "20\ncharge = 0\n C 0.839739 0.191920 -0.053057\n C 2.362287 0.149084 0.052206\n C 2.900995 1.461762 0.616657\n C 2.803119 -1.008815 0.892065\n C 3.573576 -2.010626 0.485909\n C 4.007585 -3.150840 1.345657\n N 3.627610 -4.418641 0.735087\n H 0.514045 1.033282 -0.670715\n H 0.386357 0.311190 0.936032\n H 0.447204 -0.727543 -0.492558\n H 2.774905 0.011050 -0.954054\n H 2.526271 1.629961 1.631156\n H 2.586408 2.309357 0.001864\n H 3.992137 1.455823 0.660004\n H 2.453149 -1.002421 1.926495\n H 3.919801 -2.042993 -0.546162\n H 3.616647 -3.002124 2.364153\n H 5.101599 -3.144128 1.423599\n H 2.618668 -4.499089 0.700679\n H 3.975097 -5.198120 1.279263"
  },
  {
    "path": "test/qm7/2134.xyz",
    "content": "16\ncharge = 0\n C 0.824730 0.087070 -0.092080\n C 2.347430 -0.034281 -0.057015\n C 3.000042 1.340344 0.080657\n C 2.768643 -0.920367 1.065765\n C 3.437997 -2.064933 0.922814\n C 3.817725 -2.876636 2.026267\n N 4.134842 -3.548956 2.907161\n H 0.513956 0.730903 -0.918263\n H 0.448455 0.529149 0.834957\n H 0.348642 -0.887081 -0.218871\n H 2.683680 -0.488545 -0.996006\n H 2.695220 1.823829 1.013259\n H 2.697632 1.988790 -0.745019\n H 4.089303 1.268073 0.078433\n H 2.501197 -0.592671 2.069197\n H 3.724606 -2.428686 -0.059557"
  },
  {
    "path": "test/qm7/2135.xyz",
    "content": "20\ncharge = 0\n C 0.902213 0.208262 -0.085454\n C 2.412502 -0.030304 -0.076526\n C 2.900375 -0.350282 1.334718\n C 2.826306 -1.080199 -1.082641\n C 3.466263 -0.750948 -2.199934\n C 2.473940 -2.506976 -0.760248\n N 2.663877 -3.408887 -1.880391\n H 0.641786 1.028974 0.588416\n H 0.351690 -0.674942 0.249526\n H 0.551003 0.466143 -1.086801\n H 2.892014 0.903272 -0.390333\n H 2.417008 -1.246512 1.733578\n H 2.667936 0.473658 2.014123\n H 3.980863 -0.510940 1.355224\n H 3.719179 0.282651 -2.411790\n H 3.768131 -1.503342 -2.918122\n H 1.451435 -2.526194 -0.348934\n H 3.123636 -2.846164 0.055754\n H 2.023358 -3.176247 -2.629920\n H 2.470784 -4.362032 -1.602635"
  },
  {
    "path": "test/qm7/2136.xyz",
    "content": "16\ncharge = 0\n C 1.027691 0.093684 0.162065\n C 2.545552 0.069804 0.007480\n C 3.239422 0.094932 1.366211\n C 2.988423 -1.123178 -0.805241\n C 3.623129 -1.046160 -1.974222\n C 2.691151 -2.413090 -0.255693\n N 2.436533 -3.433255 0.215590\n H 0.719699 0.979113 0.722653\n H 0.677649 -0.786724 0.707562\n H 0.527927 0.111624 -0.808601\n H 2.854033 0.954043 -0.560053\n H 2.971452 -0.785098 1.956921\n H 2.935445 0.980732 1.928387\n H 4.325938 0.113137 1.259252\n H 3.857981 -0.081067 -2.408516\n H 3.920476 -1.932497 -2.520294"
  },
  {
    "path": "test/qm7/2137.xyz",
    "content": "22\ncharge = 0\n C 3.048755 0.883176 -1.577258\n C 2.714354 0.086615 -0.321001\n C 1.234275 0.217615 0.014166\n C 3.162196 -1.383890 -0.383415\n C 2.478357 -2.202615 -1.469960\n C 4.681291 -1.502443 -0.489004\n N 5.120184 -2.862326 -0.211206\n H 2.762642 1.930671 -1.451542\n H 2.508817 0.501714 -2.448022\n H 4.116321 0.860596 -1.807440\n H 3.275166 0.538189 0.508760\n H 0.603937 -0.143646 -0.802845\n H 0.967959 1.262727 0.192520\n H 0.976333 -0.351242 0.911900\n H 2.884475 -1.824810 0.585936\n H 2.668737 -1.784305 -2.462458\n H 1.397053 -2.249245 -1.326200\n H 2.868823 -3.221216 -1.461657\n H 5.142509 -0.750716 0.172652\n H 4.995989 -1.257115 -1.508848\n H 4.975671 -3.086055 0.766222\n H 6.109557 -2.966666 -0.394798"
  },
  {
    "path": "test/qm7/2138.xyz",
    "content": "22\ncharge = 0\n C 3.490383 1.095505 -0.514791\n C 2.971461 0.083685 0.501344\n C 1.523333 0.409589 0.848152\n C 3.192694 -1.387929 0.067850\n C 2.855856 -2.328684 1.220041\n C 2.349871 -1.764727 -1.153140\n N 4.627124 -1.555375 -0.188447\n H 3.346048 2.110972 -0.137251\n H 2.954356 1.029409 -1.466339\n H 4.558231 0.976466 -0.707486\n H 3.574907 0.199574 1.409593\n H 0.878295 0.361559 -0.033744\n H 1.453652 1.426518 1.242322\n H 1.111222 -0.260599 1.604607\n H 1.792858 -2.313892 1.462424\n H 3.112788 -3.358593 0.953106\n H 3.425710 -2.059763 2.112240\n H 1.277179 -1.685286 -0.959513\n H 2.556952 -2.799760 -1.439540\n H 2.585575 -1.131402 -2.012288\n H 4.833416 -2.538512 -0.325829\n H 4.891317 -1.086666 -1.046832"
  },
  {
    "path": "test/qm7/2139.xyz",
    "content": "18\ncharge = 0\n C 1.094573 -0.225392 -0.127400\n C 2.601109 -0.013373 -0.130843\n C 3.007663 1.008112 -1.182701\n C 3.109700 0.347115 1.281973\n C 4.632896 0.368217 1.406128\n C 2.548030 1.619514 1.730518\n N 2.112939 2.627771 2.073067\n H 0.749252 -0.552147 -1.110655\n H 0.570361 0.702295 0.118704\n H 0.796771 -0.983606 0.601841\n H 3.083366 -0.968986 -0.370776\n H 2.575659 1.988296 -0.961598\n H 2.645924 0.700347 -2.166223\n H 4.091010 1.122857 -1.252412\n H 2.720376 -0.413968 1.968941\n H 5.071445 1.165345 0.805485\n H 5.041506 -0.586311 1.067959\n H 4.935910 0.524825 2.442183"
  },
  {
    "path": "test/qm7/2140.xyz",
    "content": "18\ncharge = 0\n C 0.849471 0.091437 0.150676\n C 2.367945 0.025866 -0.016193\n C 3.025400 1.360609 0.334311\n C 2.930183 -1.065005 0.773977\n C 3.381160 -1.967425 1.429719\n C 3.934211 -3.040166 2.244451\n N 2.909188 -3.660749 3.077991\n H 0.433417 0.878812 -0.482692\n H 0.588568 0.312457 1.188272\n H 0.382320 -0.856335 -0.120670\n H 2.581686 -0.190625 -1.070721\n H 2.828812 1.621077 1.377009\n H 2.627048 2.157323 -0.298852\n H 4.106740 1.316506 0.194824\n H 4.784660 -2.632032 2.813602\n H 4.346746 -3.810395 1.583499\n H 2.471485 -2.958313 3.661423\n H 3.335360 -4.341942 3.694574"
  },
  {
    "path": "test/qm7/2141.xyz",
    "content": "14\ncharge = 0\n C 0.901171 -0.024938 -0.057450\n C 2.430733 0.024391 -0.070079\n C 2.971390 0.605362 -1.378630\n C 2.931375 0.771384 1.070738\n C 3.339145 1.405745 2.012485\n C 3.802919 2.121004 3.080708\n N 4.194785 2.726968 3.983243\n H 0.546429 -0.631264 -0.893340\n H 0.484246 0.978976 -0.159390\n H 0.525368 -0.459275 0.869746\n H 2.809305 -1.000574 0.034138\n H 2.616101 1.628043 -1.519889\n H 2.624482 0.001428 -2.219523\n H 4.061962 0.617460 -1.387258"
  },
  {
    "path": "test/qm7/2142.xyz",
    "content": "22\ncharge = 0\n C 1.905620 0.409981 1.094963\n C 3.379383 0.547502 0.738227\n C 4.255228 0.183105 1.928957\n C 3.701298 -0.294357 -0.493851\n C 5.118297 -0.171000 -1.041910\n C 5.319362 -1.110775 -2.225919\n N 5.405639 1.226962 -1.345065\n H 1.643855 1.041023 1.948341\n H 1.662162 -0.624033 1.361739\n H 1.262617 0.695908 0.257870\n H 3.580299 1.593546 0.483431\n H 4.145693 -0.876430 2.185743\n H 3.975531 0.766478 2.810159\n H 5.311281 0.376591 1.730613\n H 3.001301 -0.026313 -1.298133\n H 3.506224 -1.350302 -0.267582\n H 5.820504 -0.467779 -0.253948\n H 4.629102 -0.858636 -3.037777\n H 5.142229 -2.153790 -1.947373\n H 6.338099 -1.036343 -2.616388\n H 4.787653 1.553059 -2.081458\n H 6.350624 1.325012 -1.696859"
  },
  {
    "path": "test/qm7/2143.xyz",
    "content": "18\ncharge = 0\n C 0.867567 -0.207200 0.171751\n C 2.358657 -0.168361 -0.132686\n C 2.700911 -1.120501 -1.270861\n C 2.789525 1.266212 -0.426835\n C 4.294937 1.467453 -0.619064\n C 5.070112 1.076014 0.548731\n N 5.668136 0.763249 1.479786\n H 0.544434 -1.219316 0.426152\n H 0.283038 0.118996 -0.694721\n H 0.614167 0.446000 1.010626\n H 2.896588 -0.500111 0.764302\n H 2.214179 -0.807096 -2.200543\n H 2.357498 -2.132314 -1.043693\n H 3.775854 -1.180940 -1.455802\n H 2.453038 1.916521 0.386195\n H 2.289587 1.616589 -1.336820\n H 4.510466 2.519021 -0.828423\n H 4.661904 0.895994 -1.475995"
  },
  {
    "path": "test/qm7/2144.xyz",
    "content": "16\ncharge = 0\n C 1.082508 0.304286 -0.433078\n C 2.536668 0.059692 -0.036318\n C 2.699980 -0.269172 1.460482\n C 2.336506 0.882308 2.337505\n C 1.397756 0.859594 3.272472\n C 3.114679 -1.010067 -0.843977\n N 3.561609 -1.863960 -1.471525\n H 0.669927 1.116484 0.166765\n H 0.481891 -0.590734 -0.258537\n H 1.002365 0.569244 -1.487900\n H 3.120967 0.962144 -0.253789\n H 3.744143 -0.547706 1.638659\n H 2.089052 -1.142468 1.705873\n H 2.908492 1.796905 2.185004\n H 0.805853 -0.031058 3.459850\n H 1.192294 1.725707 3.890615"
  },
  {
    "path": "test/qm7/2145.xyz",
    "content": "14\ncharge = 0\n C 1.063186 0.063450 0.032453\n C 2.587479 -0.016465 -0.021298\n C 3.056369 -1.191741 -0.899393\n C 4.491236 -1.406265 -0.866382\n C 5.678294 -1.571891 -0.821258\n C 3.145522 1.245337 -0.499726\n N 3.553266 2.248482 -0.885660\n H 0.658439 -0.861736 0.447158\n H 0.647201 0.207039 -0.966630\n H 0.738093 0.894612 0.658516\n H 2.978855 -0.171752 0.989474\n H 2.729459 -1.023106 -1.930456\n H 2.544462 -2.093612 -0.548806\n H 6.732839 -1.713241 -0.789792"
  },
  {
    "path": "test/qm7/2146.xyz",
    "content": "18\ncharge = 0\n C 0.889777 -0.075414 -0.013806\n C 2.340643 -0.030933 -0.023862\n C 3.543207 0.000532 -0.031207\n C 4.998797 0.053246 -0.035589\n C 5.576508 1.183569 -0.889016\n C 5.274755 1.035402 -2.367387\n N 5.873237 2.130806 -3.117700\n H 0.470181 0.580798 -0.780786\n H 0.491903 0.244297 0.952765\n H 0.526290 -1.088130 -0.206412\n H 5.392254 -0.907444 -0.389125\n H 5.351602 0.163428 0.995163\n H 6.661082 1.219416 -0.752571\n H 5.178328 2.139300 -0.529918\n H 4.186845 0.943519 -2.502245\n H 5.716536 0.099971 -2.728692\n H 5.440430 3.008898 -2.855471\n H 5.710514 2.012830 -4.109832"
  },
  {
    "path": "test/qm7/2147.xyz",
    "content": "16\ncharge = 0\n C 0.934017 0.031894 -0.138244\n C 2.382004 0.036113 -0.083178\n C 3.586588 0.030063 -0.028730\n C 5.003004 0.056014 0.003329\n C 5.762873 -0.715199 0.785473\n C 7.252226 -0.678662 0.790691\n N 7.747776 -0.470012 2.144078\n H 0.565683 0.771484 -0.853586\n H 0.503523 0.266276 0.839133\n H 0.555513 -0.947703 -0.442643\n H 5.487433 0.760639 -0.671311\n H 5.296676 -1.411644 1.477024\n H 7.598354 0.065588 0.056829\n H 7.629469 -1.652291 0.453748\n H 7.489186 0.451453 2.474614\n H 8.757475 -0.531301 2.171004"
  },
  {
    "path": "test/qm7/2148.xyz",
    "content": "12\ncharge = 0\n C 0.862533 0.097662 -0.026366\n C 2.307946 0.042321 -0.036555\n C 3.512956 -0.008589 -0.055320\n C 4.920715 -0.045463 -0.031080\n C 5.676116 -0.555050 -1.017401\n C 7.091553 -0.571339 -0.950645\n N 8.244054 -0.595572 -0.918667\n H 0.436279 -0.905145 -0.113747\n H 0.492432 0.692247 -0.865725\n H 0.493245 0.546258 0.898543\n H 5.410473 0.367896 0.846848\n H 5.224008 -0.976047 -1.908275"
  },
  {
    "path": "test/qm7/2149.xyz",
    "content": "16\ncharge = 0\n C 1.121183 0.060819 0.176783\n C 2.568223 0.060552 0.094423\n C 3.770626 0.045609 0.002162\n C 5.195395 0.059900 -0.047018\n C 5.871338 -0.552473 -1.020899\n C 5.882026 0.823299 1.055767\n N 5.530168 0.282675 2.361377\n H 0.674047 0.194561 -0.811619\n H 0.762384 0.867859 0.820334\n H 0.752474 -0.884051 0.585222\n H 5.361646 -1.076378 -1.819823\n H 6.954925 -0.539143 -1.034664\n H 5.619211 1.887341 0.937126\n H 6.962634 0.736970 0.917003\n H 4.520837 0.263412 2.457982\n H 5.886304 0.883148 3.094665"
  },
  {
    "path": "test/qm7/2150.xyz",
    "content": "12\ncharge = 0\n C 0.906248 -0.010889 -0.083126\n C 2.352233 -0.055132 -0.053153\n C 3.555025 -0.094659 -0.026400\n C 4.977223 -0.109204 -0.016528\n C 5.715196 -1.034515 0.611318\n C 5.631101 0.949320 -0.734747\n N 6.152363 1.798520 -1.310957\n H 0.557911 0.860637 -0.642072\n H 0.497658 0.047891 0.928813\n H 0.499465 -0.906096 -0.560222\n H 5.237574 -1.837909 1.156421\n H 6.796013 -0.993854 0.583762"
  },
  {
    "path": "test/qm7/2151.xyz",
    "content": "18\ncharge = 0\n C 0.898575 0.057027 0.014510\n C 2.350252 0.058573 0.018945\n C 3.553429 0.067976 0.022161\n C 5.012071 0.058979 0.041098\n C 5.560873 0.476584 1.403931\n C 5.541089 -1.315939 -0.389433\n N 6.985136 -1.283976 -0.552545\n H 0.502994 -0.646284 0.751777\n H 0.507622 -0.230251 -0.964946\n H 0.504467 1.048075 0.253823\n H 5.359607 0.786951 -0.705840\n H 5.189194 -0.194136 2.182527\n H 5.248911 1.491473 1.655490\n H 6.650180 0.426523 1.392473\n H 4.996818 -1.631401 -1.290462\n H 5.298845 -2.037907 0.396294\n H 7.236894 -0.797264 -1.404301\n H 7.358865 -2.220701 -0.626189"
  },
  {
    "path": "test/qm7/2152.xyz",
    "content": "18\ncharge = 0\n C 1.411359 0.807748 -0.015404\n C 2.786267 0.354168 0.082857\n C 3.923546 -0.024589 0.177344\n C 5.315351 -0.481799 0.261461\n C 5.989793 -0.276794 -1.103016\n C 5.350899 -1.963612 0.638464\n N 5.975925 0.265592 1.337503\n H 1.263253 1.434939 -0.898140\n H 1.130282 1.393031 0.863748\n H 0.723823 -0.038910 -0.086338\n H 5.983424 0.780234 -1.377181\n H 5.477797 -0.836414 -1.889055\n H 7.028055 -0.618686 -1.055848\n H 4.850882 -2.569300 -0.118680\n H 4.861398 -2.116647 1.600035\n H 6.389226 -2.299385 0.717706\n H 5.905855 1.260568 1.157974\n H 6.963176 0.031637 1.348382"
  },
  {
    "path": "test/qm7/2153.xyz",
    "content": "14\ncharge = 0\n C 0.941844 -0.071661 0.072368\n C 2.391324 -0.050261 0.082197\n C 3.591753 -0.027491 0.099728\n C 5.051988 -0.003116 0.095680\n C 5.628911 0.296556 -1.295484\n C 5.559471 0.960460 1.078129\n N 5.984479 1.715371 1.833062\n H 0.553777 0.168742 -0.920228\n H 0.540839 0.659706 0.778076\n H 0.563380 -1.056799 0.355014\n H 5.416217 -0.986989 0.417948\n H 5.297472 1.275896 -1.640001\n H 5.280437 -0.459056 -1.999565\n H 6.719009 0.282841 -1.264325"
  },
  {
    "path": "test/qm7/2155.xyz",
    "content": "10\ncharge = 0\n C 1.186643 -0.018933 -0.020189\n C 2.628659 -0.018962 -0.020393\n C 3.838250 -0.018857 -0.020496\n C 5.191093 -0.018954 -0.020275\n C 6.404027 -0.018926 -0.020154\n C 7.764552 -0.018884 -0.020093\n N 8.921684 -0.018860 -0.020108\n H 0.800504 -0.772012 0.671619\n H 0.800299 -0.241446 -1.018217\n H 0.800578 0.956725 0.286196"
  },
  {
    "path": "test/qm7/2156.xyz",
    "content": "18\ncharge = 0\n C 0.985651 -0.097155 0.056676\n C 2.436613 -0.111137 0.051750\n C 3.638400 -0.125902 0.031130\n C 5.091641 -0.127675 0.019499\n C 5.716791 0.654604 -1.140632\n C 7.221795 0.784311 -0.934132\n N 5.339821 0.032862 -2.399634\n H 0.593205 0.010542 -0.957873\n H 0.598991 0.731706 0.655352\n H 0.584536 -1.024968 0.472974\n H 5.458975 -1.162035 -0.020592\n H 5.461779 0.286790 0.963385\n H 5.273232 1.656418 -1.137529\n H 7.691871 -0.204123 -0.896560\n H 7.461586 1.307414 -0.003751\n H 7.677340 1.339390 -1.757985\n H 5.739791 -0.897359 -2.464652\n H 5.703271 0.564917 -3.180824"
  },
  {
    "path": "test/qm7/2157.xyz",
    "content": "14\ncharge = 0\n C 0.950849 -0.082570 -0.052389\n C 2.401535 -0.078620 -0.059818\n C 3.603573 -0.065145 -0.071198\n C 5.056342 -0.071312 -0.072515\n C 5.617671 -1.317406 0.630878\n C 7.071438 -1.331892 0.634348\n N 8.220960 -1.324227 0.626288\n H 0.565081 -0.543843 0.859975\n H 0.555097 -0.639819 -0.904920\n H 0.558606 0.935981 -0.104792\n H 5.436517 0.825291 0.425932\n H 5.431443 -0.038139 -1.099681\n H 5.257906 -2.221753 0.134009\n H 5.262994 -1.356036 1.663773"
  },
  {
    "path": "test/qm7/2158.xyz",
    "content": "20\ncharge = 0\n C 3.310618 -1.911382 0.559451\n C 3.800135 -0.655016 -0.153151\n C 3.168637 0.590907 0.374366\n C 3.818664 1.611657 0.921064\n C 3.187316 2.854475 1.453116\n C 3.633849 4.107294 0.710855\n N 3.080627 5.296957 1.339620\n H 3.762252 -2.809663 0.131868\n H 2.225063 -2.013150 0.476907\n H 3.559353 -1.878574 1.622737\n H 3.577770 -0.746972 -1.223687\n H 4.888328 -0.575869 -0.067769\n H 2.080448 0.639329 0.311819\n H 4.906335 1.560263 0.986227\n H 3.441265 2.987580 2.511242\n H 2.096186 2.765509 1.397460\n H 3.371560 3.998923 -0.353215\n H 4.725771 4.178852 0.757473\n H 2.069760 5.292770 1.269174\n H 3.402264 6.132900 0.868143"
  },
  {
    "path": "test/qm7/2159.xyz",
    "content": "20\ncharge = 0\n C 2.071353 1.135426 -0.131929\n C 3.543368 0.883962 0.179954\n C 4.068210 -0.330393 -0.515739\n C 4.680676 -1.399003 -0.001508\n C 5.123930 -2.534318 -0.872181\n C 4.980228 -1.572521 1.461491\n N 4.233643 -2.704881 2.004976\n H 1.717566 2.053717 0.342798\n H 1.448967 0.309362 0.220660\n H 1.908996 1.232793 -1.208736\n H 3.681866 0.812939 1.260844\n H 4.123640 1.757328 -0.144508\n H 3.911604 -0.327252 -1.595091\n H 6.215530 -2.631590 -0.854495\n H 4.810948 -2.392745 -1.907753\n H 4.719090 -3.479923 -0.503414\n H 4.812488 -0.634147 2.003330\n H 6.046219 -1.807522 1.566849\n H 3.242873 -2.494598 2.010758\n H 4.508205 -2.885840 2.962185"
  },
  {
    "path": "test/qm7/2160.xyz",
    "content": "16\ncharge = 0\n C 1.634018 1.259770 -0.755572\n C 2.346730 0.062221 -0.131891\n C 3.032003 -0.773133 -1.154914\n C 4.331214 -1.093129 -1.215087\n C 5.409665 -0.691623 -0.254032\n C 4.766745 -1.912599 -2.304912\n N 5.152015 -2.571092 -3.169062\n H 1.093775 1.827385 0.004609\n H 0.912222 0.939513 -1.510816\n H 2.346162 1.931343 -1.239663\n H 1.604493 -0.564694 0.377803\n H 3.043756 0.400546 0.636646\n H 2.393357 -1.155423 -1.948161\n H 5.030780 -0.038111 0.529273\n H 6.215020 -0.172383 -0.779374\n H 5.850825 -1.574280 0.216244"
  },
  {
    "path": "test/qm7/2161.xyz",
    "content": "20\ncharge = 0\n C 2.093997 1.358006 -0.326273\n C 2.774606 0.071149 0.127750\n C 3.110976 -0.836235 -1.010184\n C 4.335769 -1.248790 -1.313996\n C 4.731563 -2.149208 -2.446811\n C 3.577457 -2.575829 -3.342896\n N 5.837176 -1.508985 -3.158107\n H 1.827157 1.986024 0.526949\n H 1.176701 1.144012 -0.881625\n H 2.750229 1.935994 -0.981239\n H 2.107238 -0.454938 0.821923\n H 3.684354 0.305379 0.688636\n H 2.269113 -1.160702 -1.620240\n H 5.175065 -0.910650 -0.708182\n H 5.156552 -3.056546 -1.993487\n H 3.108860 -1.708265 -3.816828\n H 2.807874 -3.118967 -2.787896\n H 3.943333 -3.234225 -4.134758\n H 5.511906 -0.652719 -3.593785\n H 6.172872 -2.111096 -3.900841"
  },
  {
    "path": "test/qm7/2162.xyz",
    "content": "16\ncharge = 0\n C 2.667418 0.030391 -1.758236\n C 3.067829 -0.223209 -0.308660\n C 3.048833 1.020969 0.513948\n C 4.091303 1.525223 1.159251\n C 4.033883 2.776289 1.988204\n C 4.993804 3.782025 1.548170\n N 5.758840 4.564974 1.197286\n H 2.658810 -0.900002 -2.329926\n H 3.363350 0.719900 -2.240981\n H 1.667986 0.468933 -1.820371\n H 4.062946 -0.675424 -0.265365\n H 2.374120 -0.950571 0.130292\n H 2.095781 1.548685 0.564113\n H 5.055827 1.025581 1.112194\n H 4.251215 2.554478 3.039658\n H 3.032533 3.213967 1.953803"
  },
  {
    "path": "test/qm7/2163.xyz",
    "content": "20\ncharge = 0\n C 2.523900 1.264457 0.823104\n C 2.129510 -0.028690 0.116856\n C 2.619417 -1.275255 0.802092\n C 1.766562 -2.205724 1.222164\n C 4.099450 -1.437883 1.004084\n C 4.909990 -1.465514 -0.285656\n N 6.311546 -1.716462 0.014232\n H 2.099366 2.129665 0.308969\n H 3.607743 1.399935 0.849995\n H 2.161135 1.273261 1.853895\n H 2.514852 -0.002101 -0.909506\n H 1.040673 -0.081892 0.033062\n H 0.695756 -2.095126 1.085552\n H 2.110004 -3.107903 1.717096\n H 4.297997 -2.361554 1.552589\n H 4.475312 -0.617007 1.629965\n H 4.742068 -0.534518 -0.848795\n H 4.545590 -2.283897 -0.914618\n H 6.697362 -0.952741 0.557180\n H 6.855056 -1.774242 -0.837658"
  },
  {
    "path": "test/qm7/2164.xyz",
    "content": "20\ncharge = 0\n C 0.806582 -0.218130 -0.725376\n C 2.271501 -0.453683 -0.414940\n C 3.040321 0.721240 0.119786\n C 2.481619 1.896917 0.389236\n C 4.518977 0.454998 0.319252\n C 5.255487 1.512616 1.128689\n N 5.118897 0.199085 -0.991758\n H 0.346644 -1.131527 -1.108471\n H 0.678556 0.559780 -1.482369\n H 0.246885 0.085621 0.163058\n H 2.797639 -0.811944 -1.305752\n H 2.364626 -1.270470 0.313884\n H 1.425136 2.073145 0.227600\n H 3.052865 2.727480 0.784614\n H 4.588730 -0.493910 0.869249\n H 5.259870 2.475931 0.610946\n H 4.809232 1.656586 2.115865\n H 6.296302 1.210024 1.269994\n H 6.086475 -0.081485 -0.884530\n H 5.117236 1.055344 -1.535857"
  },
  {
    "path": "test/qm7/2165.xyz",
    "content": "16\ncharge = 0\n C 2.893555 1.428307 -0.207933\n C 2.557613 -0.028146 0.098252\n C 2.889108 -0.447257 1.499135\n C 1.976164 -0.881087 2.359368\n C 4.335664 -0.337070 1.927296\n C 5.248703 -1.040205 1.035247\n N 5.961345 -1.591863 0.321532\n H 2.585818 1.684215 -1.223532\n H 3.966547 1.622739 -0.139599\n H 2.380577 2.104362 0.480537\n H 3.102102 -0.673201 -0.601749\n H 1.493510 -0.206640 -0.073570\n H 0.930172 -0.942762 2.080667\n H 2.237355 -1.190752 3.365388\n H 4.464354 -0.731874 2.937466\n H 4.646032 0.713654 1.951695"
  },
  {
    "path": "test/qm7/2166.xyz",
    "content": "16\ncharge = 0\n C 1.139914 -1.249366 -0.589342\n C 1.785332 0.049217 -0.118516\n C 2.697476 0.653405 -1.150828\n C 2.526540 1.810394 -1.804076\n C 1.402969 2.770395 -1.657994\n C 3.861452 -0.120834 -1.459231\n N 4.787621 -0.771145 -1.679256\n H 0.516092 -1.675949 0.198624\n H 1.896855 -1.989803 -0.857071\n H 0.512130 -1.079069 -1.466803\n H 2.370137 -0.144524 0.786814\n H 1.017342 0.773261 0.156315\n H 3.291835 2.087260 -2.524368\n H 1.779889 3.748003 -1.340663\n H 0.646922 2.447845 -0.943980\n H 0.915284 2.927999 -2.625127"
  },
  {
    "path": "test/qm7/2167.xyz",
    "content": "16\ncharge = 0\n C 2.857170 1.484324 0.037406\n C 2.455600 0.021724 -0.008019\n C 3.023378 -0.807318 1.158334\n C 2.547962 -2.233931 1.114514\n C 1.765565 -2.780872 2.030717\n C 4.485751 -0.766340 1.148840\n N 5.635041 -0.736808 1.118871\n H 2.419012 2.029763 -0.800522\n H 3.941889 1.601443 -0.017507\n H 2.514555 1.960617 0.960028\n H 2.779995 -0.432687 -0.949028\n H 1.367621 -0.079240 0.032656\n H 2.697304 -0.355160 2.102215\n H 2.871225 -2.811980 0.252418\n H 1.437166 -2.226703 2.904516\n H 1.425816 -3.805773 1.941900"
  },
  {
    "path": "test/qm7/2168.xyz",
    "content": "22\ncharge = 0\n C 1.919562 2.011654 -1.174207\n C 2.171717 0.693367 -0.457881\n C 2.728065 -0.438194 -1.331294\n C 1.709494 -0.906119 -2.363647\n C 4.052781 -0.101483 -2.013421\n C 5.182330 0.281533 -1.075605\n N 6.431008 0.410249 -1.815437\n H 1.497212 2.748570 -0.487114\n H 1.215855 1.898489 -2.002229\n H 2.841517 2.436422 -1.579306\n H 1.234718 0.343820 -0.009638\n H 2.853204 0.868378 0.380845\n H 2.919827 -1.283301 -0.656204\n H 1.494377 -0.124787 -3.097959\n H 0.764830 -1.187794 -1.890500\n H 2.081085 -1.774644 -2.913288\n H 3.896550 0.706967 -2.740010\n H 4.382243 -0.967417 -2.597192\n H 5.314001 -0.511929 -0.331118\n H 4.911492 1.191914 -0.519023\n H 6.350287 1.145376 -2.508470\n H 7.187057 0.676230 -1.196902"
  },
  {
    "path": "test/qm7/2169.xyz",
    "content": "20\ncharge = 0\n C 2.023397 1.043774 -0.753617\n C 2.548702 -0.202813 -0.046866\n C 2.781632 -1.373960 -0.963394\n C 1.543926 -2.001692 -1.527164\n C 4.025262 -1.792965 -1.206546\n C 4.475352 -2.917589 -2.078488\n N 5.476764 -2.437890 -3.026534\n H 1.890015 1.863239 -0.043437\n H 1.057563 0.868040 -1.232849\n H 2.723784 1.375859 -1.523806\n H 1.834431 -0.495635 0.733483\n H 3.484276 0.041824 0.463192\n H 0.942540 -2.441342 -0.723630\n H 1.753999 -2.786612 -2.252125\n H 0.911079 -1.254349 -2.014504\n H 4.845021 -1.255769 -0.732393\n H 3.618783 -3.414961 -2.552245\n H 4.963078 -3.674034 -1.450943\n H 5.060153 -1.764976 -3.658597\n H 5.829933 -3.201447 -3.589738"
  },
  {
    "path": "test/qm7/2170.xyz",
    "content": "16\ncharge = 0\n C 2.047362 1.070622 0.958837\n C 2.688220 0.155308 -0.081294\n C 3.042505 -1.201231 0.447142\n C 1.927665 -2.057989 0.942817\n C 4.321677 -1.603407 0.459037\n C 4.740183 -2.872348 0.939018\n N 5.100059 -3.898093 1.324591\n H 1.841161 2.050632 0.524475\n H 2.709885 1.213732 1.815501\n H 1.101659 0.668194 1.326619\n H 3.584300 0.630703 -0.487911\n H 1.991191 0.026652 -0.918725\n H 1.461923 -1.610006 1.825543\n H 2.266124 -3.059033 1.208257\n H 1.145085 -2.139404 0.182042\n H 5.109001 -0.954223 0.090451"
  },
  {
    "path": "test/qm7/2171.xyz",
    "content": "22\ncharge = 0\n C 2.939566 0.890254 1.154211\n C 2.529937 -0.013232 0.000313\n C 3.031962 0.387274 -1.397140\n C 2.563981 -0.669082 -2.394250\n C 2.469834 1.746088 -1.803620\n C 4.563931 0.476605 -1.427339\n N 5.210010 -0.756816 -1.004372\n H 2.540052 0.510208 2.097518\n H 2.564734 1.908726 1.030284\n H 4.025970 0.953175 1.264779\n H 1.435772 -0.066031 -0.040260\n H 2.864300 -1.036803 0.202477\n H 1.475885 -0.777654 -2.363730\n H 3.017788 -1.636227 -2.170932\n H 2.843278 -0.392866 -3.415473\n H 1.376402 1.735305 -1.789264\n H 2.785375 2.006856 -2.818046\n H 2.807249 2.545771 -1.139413\n H 4.877314 1.355258 -0.842328\n H 4.867144 0.673726 -2.460966\n H 5.173524 -0.857669 0.002185\n H 6.187895 -0.752357 -1.262024"
  },
  {
    "path": "test/qm7/2172.xyz",
    "content": "18\ncharge = 0\n C 2.983682 -1.483256 -0.217727\n C 2.552593 -0.048636 0.028055\n C 3.072037 0.590643 1.331111\n C 2.609498 2.049787 1.402522\n C 2.583882 -0.170424 2.568165\n C 4.538922 0.571749 1.316525\n N 5.689204 0.557905 1.301588\n H 2.617366 -1.826664 -1.187196\n H 2.590909 -2.165133 0.539216\n H 4.072662 -1.574235 -0.223191\n H 1.459545 0.017190 0.059686\n H 2.877800 0.579145 -0.807189\n H 1.517502 2.081521 1.421447\n H 2.956939 2.615265 0.536155\n H 2.984407 2.537238 2.304018\n H 1.491191 -0.188405 2.572006\n H 2.923070 0.320260 3.482032\n H 2.948482 -1.197580 2.582136"
  },
  {
    "path": "test/qm7/2173.xyz",
    "content": "22\ncharge = 0\n C 3.227917 0.618345 -1.205009\n C 2.754125 -0.244349 -0.046359\n C 3.299193 0.156082 1.324343\n C 2.562457 -0.609540 2.417852\n C 4.825618 -0.007584 1.417186\n C 5.408730 0.659110 2.659644\n N 5.193769 -1.413478 1.278572\n H 2.721699 0.337046 -2.131541\n H 4.300643 0.514979 -1.382955\n H 3.019967 1.677716 -1.024554\n H 3.022073 -1.289327 -0.230609\n H 1.660074 -0.204346 0.000438\n H 3.095905 1.226488 1.466200\n H 2.676757 -1.689315 2.284859\n H 1.491986 -0.394079 2.378649\n H 2.910472 -0.348447 3.419793\n H 5.251808 0.504092 0.547585\n H 5.067222 0.168617 3.575494\n H 5.128746 1.715093 2.719274\n H 6.500558 0.602760 2.645340\n H 4.961074 -1.922562 2.123839\n H 6.195108 -1.502389 1.157952"
  },
  {
    "path": "test/qm7/2174.xyz",
    "content": "18\ncharge = 0\n C 3.272956 -0.666751 0.931728\n C 2.720223 0.505969 0.138697\n C 3.172964 0.567954 -1.317593\n C 2.477556 1.696165 -2.063795\n C 4.700631 0.682552 -1.455188\n C 5.239181 1.876940 -0.821065\n N 5.648162 2.823148 -0.311186\n H 2.833138 -0.700354 1.930552\n H 4.355805 -0.601812 1.063644\n H 3.050779 -1.619474 0.441670\n H 2.986861 1.447263 0.633037\n H 1.626218 0.461301 0.143701\n H 2.907663 -0.382834 -1.796776\n H 2.738369 2.667309 -1.633858\n H 1.392550 1.585779 -2.006473\n H 2.758114 1.711272 -3.120178\n H 4.979875 0.706424 -2.512725\n H 5.197764 -0.186152 -1.015591"
  },
  {
    "path": "test/qm7/2175.xyz",
    "content": "14\ncharge = 0\n C 0.962482 -0.055960 0.046227\n C 2.476089 0.035435 0.043129\n C 3.012236 1.133453 0.985564\n C 4.469826 1.133369 1.054211\n C 5.666693 1.102310 1.102480\n C 2.511755 2.453176 0.590210\n N 2.090667 3.472630 0.268399\n H 0.628091 -0.849090 -0.624668\n H 0.505384 0.878504 -0.286666\n H 0.579385 -0.281897 1.045038\n H 2.852753 0.234408 -0.962866\n H 2.923014 -0.906269 0.370338\n H 2.619551 0.942181 1.993181\n H 6.730272 1.083351 1.146623"
  },
  {
    "path": "test/qm7/2176.xyz",
    "content": "22\ncharge = 0\n C 3.096415 0.301939 -1.296803\n C 3.006864 -0.610025 -0.083543\n C 3.330301 0.069816 1.245974\n C 3.035581 -0.842536 2.439555\n C 1.557678 -1.100517 2.689146\n C 4.767495 0.586534 1.303815\n N 5.742174 -0.484922 1.150778\n H 2.764710 -0.215872 -2.199939\n H 4.119350 0.639800 -1.476963\n H 2.467287 1.189463 -1.176015\n H 3.688289 -1.456382 -0.212422\n H 1.995687 -1.024596 -0.030418\n H 2.684790 0.955299 1.342700\n H 3.469029 -0.390917 3.340610\n H 3.549802 -1.800468 2.296354\n H 1.018059 -0.162244 2.847448\n H 1.411227 -1.720223 3.577036\n H 1.084410 -1.616943 1.851367\n H 4.887342 1.155172 2.240441\n H 4.927933 1.298216 0.489532\n H 5.757466 -1.075982 1.972476\n H 6.674224 -0.106411 1.046042"
  },
  {
    "path": "test/qm7/2177.xyz",
    "content": "18\ncharge = 0\n C 2.962574 -1.298938 -0.585950\n C 2.542973 0.018685 0.039687\n C 3.069088 1.254192 -0.700505\n C 2.546750 2.563686 -0.097548\n C 2.970208 3.805141 -0.861143\n C 4.529897 1.250624 -0.726539\n N 5.680282 1.249010 -0.725250\n H 2.552452 -2.141900 -0.026456\n H 4.049869 -1.403772 -0.599290\n H 2.606134 -1.379249 -1.616580\n H 2.878582 0.066891 1.080304\n H 1.451407 0.095511 0.059037\n H 2.741890 1.198237 -1.747168\n H 2.882345 2.626646 0.942285\n H 1.454961 2.492640 -0.070262\n H 4.057809 3.904689 -0.885466\n H 2.562671 4.704592 -0.395611\n H 2.613879 3.775235 -1.894505"
  },
  {
    "path": "test/qm7/2178.xyz",
    "content": "18\ncharge = 0\n C 0.988909 -0.262682 0.086492\n C 2.479931 0.051792 0.179735\n C 2.944910 0.939638 -0.875718\n C 3.309053 1.667709 -1.762058\n C 3.753338 2.567931 -2.813657\n C 3.892888 4.012932 -2.341784\n N 4.320495 4.853482 -3.447546\n H 0.687403 -0.932053 0.895221\n H 0.752857 -0.743991 -0.864124\n H 0.394925 0.650236 0.156375\n H 3.056682 -0.878904 0.142982\n H 2.701441 0.505642 1.151851\n H 3.054890 2.542393 -3.656082\n H 4.718343 2.221802 -3.204202\n H 4.562213 4.036201 -1.469284\n H 2.916168 4.365196 -2.000031\n H 5.273367 4.634158 -3.712931\n H 4.307687 5.829307 -3.180558"
  },
  {
    "path": "test/qm7/2179.xyz",
    "content": "18\ncharge = 0\n C 0.912135 0.049388 0.145379\n C 2.435148 0.101082 0.051764\n C 2.956606 -0.565259 -1.132415\n C 3.376030 -1.121285 -2.114098\n C 3.839030 -1.787409 -3.320435\n C 2.734022 -1.946757 -4.376305\n N 3.136841 -2.606108 -5.600582\n H 0.566419 0.561454 1.046003\n H 0.560610 -0.983227 0.180733\n H 0.453840 0.529992 -0.720677\n H 2.875653 -0.358242 0.943404\n H 2.769929 1.144143 0.051898\n H 4.671929 -1.223125 -3.756966\n H 4.236749 -2.777475 -3.067094\n H 2.339169 -0.958240 -4.625856\n H 1.903460 -2.505482 -3.936478\n H 3.885609 -2.099434 -6.056829\n H 3.479419 -3.540616 -5.413946"
  },
  {
    "path": "test/qm7/2180.xyz",
    "content": "14\ncharge = 0\n C 0.939845 -0.149250 -0.067909\n C 2.464532 -0.073942 -0.047461\n C 2.976038 0.861653 0.940987\n C 3.380272 1.633679 1.767082\n C 3.875343 2.573136 2.763472\n C 4.272500 1.927945 4.013157\n N 4.589136 1.437854 5.002420\n H 0.606048 -0.864247 -0.822302\n H 0.505283 0.824084 -0.301322\n H 0.553936 -0.467461 0.901750\n H 2.838561 0.215933 -1.035003\n H 2.884943 -1.063742 0.158939\n H 3.110754 3.321940 2.997886\n H 4.740708 3.122417 2.376515"
  },
  {
    "path": "test/qm7/2181.xyz",
    "content": "20\ncharge = 0\n C 1.079483 0.223426 -0.324004\n C 2.586020 0.100955 -0.173659\n C 2.993188 -0.762547 1.017787\n C 4.470478 -0.931893 1.140642\n C 5.202732 -0.574039 2.188891\n C 6.680951 -0.751198 2.290977\n N 7.325761 0.524487 2.576592\n H 0.811670 0.846271 -1.180531\n H 0.629214 0.671982 0.566038\n H 0.616432 -0.756941 -0.467796\n H 3.032671 1.094458 -0.061371\n H 3.015134 -0.323611 -1.088461\n H 2.522482 -1.748942 0.907864\n H 2.594030 -0.330214 1.941570\n H 4.974421 -1.384232 0.285151\n H 4.725363 -0.103711 3.047330\n H 7.046480 -1.250869 1.380423\n H 6.904306 -1.421634 3.129782\n H 7.202430 1.158403 1.796490\n H 8.321226 0.401468 2.712193"
  },
  {
    "path": "test/qm7/2182.xyz",
    "content": "16\ncharge = 0\n C 0.757453 -0.037038 -0.092782\n C 2.275419 0.000387 -0.071512\n C 2.844706 -0.250905 1.325038\n C 4.330154 -0.262727 1.344994\n C 5.085041 0.558212 2.076873\n C 6.505685 0.517830 2.057707\n N 7.658242 0.502483 2.056949\n H 0.371317 0.146979 -1.097386\n H 0.333807 0.722499 0.569887\n H 0.381098 -1.009667 0.235821\n H 2.631598 0.970409 -0.432534\n H 2.675402 -0.749005 -0.763064\n H 2.481442 -1.224924 1.678672\n H 2.465801 0.500041 2.025500\n H 4.824956 -0.988912 0.703579\n H 4.636588 1.301428 2.729466"
  },
  {
    "path": "test/qm7/2183.xyz",
    "content": "20\ncharge = 0\n C 1.025508 -0.087048 -0.138635\n C 2.512591 0.135014 0.078360\n C 3.337681 -0.242467 -1.149420\n C 4.819573 -0.102282 -0.960248\n C 5.648943 -1.136124 -1.070329\n C 5.348358 1.267762 -0.632521\n N 4.887378 2.257100 -1.597722\n H 0.446008 0.189108 0.745426\n H 0.810947 -1.136036 -0.362264\n H 0.657804 0.510439 -0.977573\n H 2.854714 -0.451293 0.938518\n H 2.689586 1.186339 0.325029\n H 3.026676 0.401110 -1.979791\n H 3.111834 -1.274428 -1.436403\n H 5.284685 -2.134960 -1.286256\n H 6.720405 -1.018480 -0.943708\n H 6.442043 1.207535 -0.537129\n H 4.965100 1.569232 0.349276\n H 5.308457 2.086486 -2.502995\n H 5.157340 3.189012 -1.311305"
  },
  {
    "path": "test/qm7/2184.xyz",
    "content": "16\ncharge = 0\n C 1.235066 -0.174027 0.178734\n C 2.747175 -0.090878 0.291801\n C 3.362371 0.764373 -0.812698\n C 4.855649 0.888113 -0.708364\n C 5.718234 0.430860 -1.615412\n C 5.355607 1.539590 0.465887\n N 5.721647 2.071565 1.420110\n H 0.813673 -0.792143 0.973989\n H 0.931017 -0.609937 -0.777055\n H 0.778367 0.816772 0.251055\n H 3.182716 -1.094449 0.249124\n H 3.024646 0.324245 1.265961\n H 2.920253 1.766908 -0.776394\n H 3.120432 0.343950 -1.793004\n H 5.361440 -0.063333 -2.511623\n H 6.787905 0.539692 -1.488812"
  },
  {
    "path": "test/qm7/2185.xyz",
    "content": "22\ncharge = 0\n C 0.918700 -0.098788 -0.246031\n C 2.429952 -0.045367 -0.094572\n C 3.110028 -1.329748 -0.544639\n C 4.635441 -1.303728 -0.503024\n C 5.180694 -1.106445 0.903910\n C 5.196948 -2.575481 -1.133000\n N 6.643220 -2.510053 -1.280193\n H 0.448482 0.831317 0.081749\n H 0.491937 -0.912742 0.347100\n H 0.631718 -0.267304 -1.287968\n H 2.681099 0.163579 0.949856\n H 2.827941 0.794374 -0.676936\n H 2.786841 -1.555634 -1.568921\n H 2.751975 -2.163342 0.075186\n H 4.971351 -0.459263 -1.124327\n H 4.774877 -1.867233 1.579870\n H 4.920327 -0.126860 1.309538\n H 6.267392 -1.201698 0.905152\n H 4.669087 -2.759105 -2.082596\n H 4.964415 -3.423482 -0.478205\n H 6.894213 -1.832290 -1.990067\n H 7.015144 -3.401717 -1.580093"
  },
  {
    "path": "test/qm7/2186.xyz",
    "content": "22\ncharge = 0\n C 1.175942 1.991062 -1.519383\n C 2.692109 1.883531 -1.560319\n C 3.273407 1.392510 -0.243926\n C 4.810767 1.326045 -0.150568\n C 5.186635 0.837469 1.243560\n C 5.382286 0.370941 -1.192207\n N 5.461430 2.623000 -0.341807\n H 0.772471 2.345002 -2.470998\n H 0.851232 2.686903 -0.740585\n H 0.717516 1.021699 -1.304423\n H 3.112945 2.864935 -1.807918\n H 2.982793 1.210030 -2.372875\n H 2.865064 0.397704 -0.025204\n H 2.918149 2.047181 0.563330\n H 4.764279 -0.150798 1.440694\n H 4.807139 1.520958 2.009644\n H 6.272134 0.783489 1.345470\n H 4.932943 -0.621127 -1.102251\n H 6.461868 0.279104 -1.059372\n H 5.201886 0.730804 -2.208518\n H 5.101877 3.298525 0.323882\n H 5.267410 2.987330 -1.267026"
  },
  {
    "path": "test/qm7/2187.xyz",
    "content": "18\ncharge = 0\n C 1.042651 0.081459 -0.046232\n C 2.561127 0.077541 -0.001354\n C 3.141736 -1.324260 -0.082811\n C 4.672381 -1.377253 -0.028030\n C 5.203010 -2.810298 -0.005603\n C 5.255769 -0.641617 -1.147775\n N 5.709596 -0.075239 -2.040151\n H 0.646382 1.097056 0.015354\n H 0.618775 -0.491413 0.783470\n H 0.674994 -0.361713 -0.975706\n H 2.904249 0.557011 0.922848\n H 2.956738 0.681782 -0.824223\n H 2.805290 -1.814759 -1.002973\n H 2.764881 -1.930326 0.748602\n H 5.003210 -0.862907 0.882692\n H 4.890542 -3.350574 -0.901315\n H 4.808386 -3.333824 0.867195\n H 6.292494 -2.830145 0.041612"
  },
  {
    "path": "test/qm7/2188.xyz",
    "content": "18\ncharge = 0\n C 0.952265 0.001963 -0.073141\n C 2.470002 -0.033100 -0.071443\n C 3.065998 0.843764 1.030769\n C 4.519727 0.830270 1.060079\n C 5.722481 0.818402 1.071124\n C 7.178088 0.778842 1.081240\n N 7.732433 1.134814 -0.221358\n H 0.541948 -0.627219 -0.865817\n H 0.579421 1.018106 -0.229854\n H 0.546438 -0.355336 0.877578\n H 2.856856 0.303064 -1.037834\n H 2.824716 -1.059262 0.062328\n H 2.685076 0.512374 2.004154\n H 2.716231 1.875153 0.904144\n H 7.490415 -0.214188 1.441901\n H 7.545766 1.503316 1.816269\n H 7.361805 0.515353 -0.931495\n H 8.737864 1.012983 -0.210274"
  },
  {
    "path": "test/qm7/2189.xyz",
    "content": "14\ncharge = 0\n C 0.872661 -0.028404 0.009032\n C 2.390269 -0.048284 0.011647\n C 2.973783 1.002621 -0.938117\n C 4.420030 1.009794 -0.959251\n C 5.626015 0.996735 -0.959696\n C 6.992593 0.985689 -0.963695\n N 8.148066 0.976131 -0.966728\n H 0.471734 -0.781561 0.689766\n H 0.473841 -0.235801 -0.987611\n H 0.487038 0.944359 0.325885\n H 2.757813 -1.034703 -0.283696\n H 2.770905 0.136115 1.019840\n H 2.622008 2.000693 -0.651801\n H 2.608753 0.828408 -1.957074"
  },
  {
    "path": "test/qm7/2190.xyz",
    "content": "22\ncharge = 0\n C 0.872150 0.001110 -0.052453\n C 2.390204 -0.051019 -0.091501\n C 2.932976 -0.596361 -1.402926\n C 4.450953 -0.632280 -1.457696\n C 5.017300 -1.246913 -2.732433\n C 6.525041 -1.038470 -2.820766\n N 4.613332 -2.646956 -2.815986\n H 0.505994 0.388666 0.901294\n H 0.441006 -0.993750 -0.195310\n H 0.479644 0.644731 -0.844974\n H 2.756541 -0.671341 0.735199\n H 2.796191 0.952697 0.083312\n H 2.558774 0.018263 -2.231847\n H 2.546673 -1.605352 -1.576129\n H 4.837848 -1.199587 -0.599012\n H 4.847953 0.383618 -1.348983\n H 4.549363 -0.738769 -3.585668\n H 7.027505 -1.508151 -1.968496\n H 6.787231 0.023551 -2.820025\n H 6.929108 -1.483617 -3.734188\n H 5.057438 -3.174995 -2.071452\n H 4.930186 -3.054664 -3.687541"
  },
  {
    "path": "test/qm7/2191.xyz",
    "content": "18\ncharge = 0\n C 0.954992 -0.018678 0.046676\n C 2.473606 0.017545 0.056380\n C 3.034057 1.251771 0.745465\n C 4.552760 1.289436 0.755646\n C 5.091013 2.538773 1.453702\n C 6.544076 2.591160 1.472136\n N 7.693603 2.614977 1.477095\n H 0.580431 -0.914452 -0.453276\n H 0.542192 0.849316 -0.474900\n H 0.552955 -0.013882 1.063635\n H 2.849499 -0.022166 -0.972334\n H 2.860200 -0.879163 0.553953\n H 2.660259 1.292610 1.776342\n H 2.649230 2.150929 0.247946\n H 4.935511 1.259627 -0.269009\n H 4.946568 0.401148 1.258818\n H 4.735155 2.581940 2.488032\n H 4.723692 3.442408 0.956892"
  },
  {
    "path": "test/qm7/2192.xyz",
    "content": "22\ncharge = 0\n C 0.414952 -0.110933 1.053403\n C 1.715609 -0.302151 0.292102\n C 2.644088 -1.315918 0.942476\n C 3.949034 -1.510862 0.188399\n C 4.868579 -2.526333 0.838535\n N 6.113476 -2.661142 0.113127\n C 6.993443 -3.662174 0.671359\n H -0.232372 0.622174 0.566519\n H 0.602632 0.237511 2.073030\n H -0.141833 -1.049687 1.124962\n H 2.236465 0.658434 0.205331\n H 1.497629 -0.620279 -0.734128\n H 2.123003 -2.277657 1.030177\n H 2.862233 -0.997086 1.969563\n H 4.481713 -0.557485 0.105395\n H 3.728244 -1.830460 -0.838796\n H 4.335343 -3.490627 0.943253\n H 5.107832 -2.200807 1.858584\n H 5.915301 -2.879882 -0.855719\n H 6.533063 -4.660121 0.771891\n H 7.316446 -3.349844 1.668756\n H 7.887599 -3.758882 0.052082"
  },
  {
    "path": "test/qm7/2193.xyz",
    "content": "20\ncharge = 0\n C 3.108557 -1.851002 -0.396867\n C 3.050525 -0.534989 0.371284\n C 3.166581 0.656470 -0.520557\n C 4.104012 1.593072 -0.437003\n C 4.203225 2.775149 -1.341410\n N 5.497119 2.825165 -1.994466\n C 5.644872 3.958337 -2.878989\n H 2.984434 -2.705018 0.272949\n H 4.065785 -1.959908 -0.912126\n H 2.318553 -1.901687 -1.151135\n H 3.842206 -0.504303 1.125896\n H 2.099140 -0.485096 0.915588\n H 2.412094 0.743853 -1.303801\n H 4.876082 1.516967 0.327138\n H 4.102357 3.696621 -0.752012\n H 3.358814 2.768500 -2.053990\n H 5.644577 1.962087 -2.502921\n H 5.621877 4.883077 -2.295018\n H 4.858340 4.034576 -3.649073\n H 6.612451 3.911431 -3.382587"
  },
  {
    "path": "test/qm7/2194.xyz",
    "content": "20\ncharge = 0\n C 2.264973 -1.500069 -0.365469\n C 2.096478 -0.015347 -0.055105\n C 2.745325 0.892963 -1.060061\n C 2.041053 1.747515 -1.795231\n C 4.238626 0.772628 -1.176733\n N 4.856643 1.836328 -1.928471\n C 6.291805 1.700429 -2.024211\n H 1.741025 -2.110763 0.373278\n H 3.314748 -1.802029 -0.353394\n H 1.859081 -1.739510 -1.351350\n H 2.519116 0.188856 0.936970\n H 1.032016 0.226540 0.002750\n H 0.964294 1.819666 -1.685532\n H 2.516301 2.380469 -2.534827\n H 4.482264 -0.175380 -1.675048\n H 4.656739 0.675295 -0.154552\n H 4.615926 2.725864 -1.508571\n H 6.537915 0.812589 -2.613842\n H 6.800304 1.601414 -1.049960\n H 6.711176 2.565222 -2.541849"
  },
  {
    "path": "test/qm7/2195.xyz",
    "content": "22\ncharge = 0\n C 1.286035 -0.617096 -0.106695\n C 2.590723 0.031366 0.326683\n C 3.011915 1.231114 -0.519642\n C 2.093914 2.429242 -0.322854\n C 4.455393 1.628808 -0.231247\n N 5.398670 0.594867 -0.600315\n C 6.770057 0.943321 -0.306633\n H 1.056686 -1.488339 0.511385\n H 1.343540 -0.957152 -1.145138\n H 0.437432 0.067211 -0.030496\n H 3.396492 -0.706695 0.292586\n H 2.513278 0.355277 1.372656\n H 2.958941 0.932881 -1.578083\n H 2.130213 2.775711 0.715222\n H 1.055207 2.186738 -0.554477\n H 2.387881 3.265628 -0.962399\n H 4.565769 1.815404 0.845347\n H 4.673497 2.590474 -0.732005\n H 5.301340 0.391963 -1.587991\n H 6.904657 1.018150 0.776239\n H 7.093991 1.902149 -0.746365\n H 7.438379 0.158887 -0.667677"
  },
  {
    "path": "test/qm7/2196.xyz",
    "content": "22\ncharge = 0\n C -0.068680 0.315344 -0.269116\n C 1.432364 0.406336 -0.052376\n C 1.992019 1.768020 0.385418\n C 1.334694 2.221498 1.692416\n C 1.756764 2.812081 -0.700590\n N 3.436466 1.551304 0.526833\n C 4.256926 2.671421 0.932699\n H -0.342173 -0.692704 -0.589263\n H -0.414268 1.003265 -1.044257\n H -0.631174 0.528586 0.642661\n H 1.960041 0.120997 -0.967615\n H 1.723128 -0.330841 0.707609\n H 1.457672 1.462002 2.470884\n H 0.265340 2.402860 1.564414\n H 1.776917 3.152099 2.054831\n H 0.690482 2.932134 -0.898542\n H 2.254597 2.515413 -1.626717\n H 2.140289 3.790578 -0.403349\n H 3.583933 0.776040 1.161652\n H 4.282284 3.429863 0.147329\n H 5.282125 2.320110 1.066973\n H 3.951152 3.166995 1.867403"
  },
  {
    "path": "test/qm7/2197.xyz",
    "content": "22\ncharge = 0\n C 1.516500 1.447114 0.230851\n C 1.500816 -0.013799 0.651558\n C 2.076401 -0.973883 -0.385272\n C 2.285094 -2.357746 0.227918\n C 2.858305 -3.385522 -0.730416\n N 1.215348 -1.042965 -1.564611\n C 1.880178 -0.843824 -2.833854\n H 1.073518 2.084603 0.999293\n H 0.955356 1.616589 -0.692459\n H 2.538999 1.794277 0.059365\n H 0.474792 -0.330521 0.879424\n H 2.063746 -0.128225 1.582977\n H 3.063875 -0.584414 -0.686989\n H 2.944262 -2.255585 1.097959\n H 1.317761 -2.710388 0.604027\n H 2.190770 -3.533246 -1.581800\n H 3.835490 -3.073988 -1.112497\n H 2.990588 -4.351952 -0.238285\n H 0.456255 -0.382980 -1.474618\n H 2.583039 -1.658014 -3.024394\n H 2.444923 0.101063 -2.900339\n H 1.142284 -0.857183 -3.639447"
  },
  {
    "path": "test/qm7/2198.xyz",
    "content": "18\ncharge = 0\n C 0.996515 -0.203049 -0.355318\n C 2.366805 0.229843 0.159907\n C 2.936585 -0.700488 1.122514\n C 3.383106 -1.488568 1.913970\n C 3.949594 -2.423113 2.874694\n N 4.901268 -3.331430 2.259857\n C 5.586420 -4.149865 3.234050\n H 0.611828 0.523032 -1.074795\n H 0.281841 -0.285224 0.465340\n H 1.056953 -1.175822 -0.846061\n H 2.294514 1.220948 0.620871\n H 3.061069 0.337918 -0.680486\n H 3.143616 -3.021403 3.317502\n H 4.393061 -1.847342 3.708494\n H 5.565171 -2.796126 1.715213\n H 4.870044 -4.820334 3.717927\n H 6.091747 -3.575702 4.029467\n H 6.330855 -4.771068 2.733166"
  },
  {
    "path": "test/qm7/2199.xyz",
    "content": "22\ncharge = 0\n C 0.916972 1.009464 2.192677\n C 2.418125 1.232569 2.111063\n C 3.147870 0.037845 1.513528\n C 4.672826 0.125170 1.503678\n C 5.178283 1.328512 0.721468\n N 5.166008 0.153951 2.873179\n C 6.593659 -0.036599 3.006051\n H 0.404990 1.878557 2.612454\n H 0.678441 0.148235 2.823765\n H 0.489013 0.818746 1.203901\n H 2.821759 1.441388 3.105825\n H 2.616886 2.124564 1.508550\n H 2.805841 -0.121650 0.484422\n H 2.859503 -0.867640 2.065184\n H 5.040998 -0.780151 0.982542\n H 4.927049 2.258941 1.234958\n H 4.731969 1.347763 -0.275870\n H 6.261957 1.296745 0.593165\n H 4.685351 -0.563384 3.402118\n H 7.132836 0.846740 2.656960\n H 6.979840 -0.906206 2.446250\n H 6.845625 -0.171167 4.059731"
  },
  {
    "path": "test/qm7/2200.xyz",
    "content": "17\ncharge = 0\n C 1.025612 -0.313420 -0.133182\n C 2.493068 -0.070390 -0.125484\n C 3.169347 0.956368 -0.663822\n C 2.556547 2.101727 -1.403346\n C 4.617156 0.967682 -0.523112\n N 5.333347 1.902870 -1.008781\n N 6.669111 1.875348 -0.773170\n H 0.638391 -0.377469 0.889503\n H 0.794181 -1.272189 -0.609786\n H 0.465956 0.462349 -0.654343\n H 3.083408 -0.829146 0.386584\n H 1.472663 2.023947 -1.463834\n H 2.961376 2.159266 -2.416822\n H 2.815022 3.046410 -0.918791\n H 5.072317 0.133389 0.028100\n H 7.169978 2.374786 -1.490536\n H 7.062011 0.954383 -0.597967"
  },
  {
    "path": "test/qm7/2201.xyz",
    "content": "17\ncharge = 0\n C 0.852895 -0.147614 0.098755\n C 2.332600 -0.011388 0.180993\n C 3.040734 0.866127 0.896993\n C 2.457170 1.906176 1.805472\n C 4.530563 0.814436 0.804476\n N 5.193818 1.033101 1.989375\n N 5.209956 0.643429 -0.261967\n H 0.518026 -0.062088 -0.940155\n H 0.316480 0.594832 0.688455\n H 0.539832 -1.139129 0.441789\n H 2.897782 -0.728833 -0.410458\n H 1.385653 2.026063 1.652263\n H 2.939086 2.873207 1.643609\n H 2.608330 1.655458 2.860690\n H 4.748454 0.728820 2.837989\n H 6.184938 0.856889 1.938815\n H 4.592192 0.615605 -1.066993"
  },
  {
    "path": "test/qm7/2202.xyz",
    "content": "17\ncharge = 0\n C 1.040508 0.643042 -2.037466\n C 2.513958 0.847105 -2.020332\n C 3.319958 0.459516 -1.031210\n C 4.771569 0.637230 -0.968337\n C 5.511126 0.130212 0.234011\n N 5.371382 1.221033 -1.942043\n N 6.690768 1.385869 -1.891644\n H 0.509135 1.597939 -2.115314\n H 0.693031 0.133640 -1.135922\n H 0.732919 0.048354 -2.904636\n H 2.957743 1.347981 -2.877484\n H 2.878690 -0.042186 -0.171843\n H 4.834403 -0.333339 0.950430\n H 6.037328 0.942298 0.750924\n H 6.262784 -0.618297 -0.045838\n H 7.111728 1.845857 -2.672885\n H 7.257371 1.074157 -1.120220"
  },
  {
    "path": "test/qm7/2203.xyz",
    "content": "17\ncharge = 0\n C 0.892521 0.348109 -0.816762\n C 2.382215 0.370335 -0.846394\n C 3.160650 -0.693920 -1.002169\n C 4.658147 -0.666747 -1.034604\n C 5.201962 -1.124324 -2.349792\n N 5.941743 -2.149908 -2.434916\n N 6.458387 -2.481103 -3.649766\n H 0.510695 0.736738 0.132822\n H 0.505738 -0.664032 -0.950218\n H 0.471913 0.981245 -1.604685\n H 2.854848 1.344557 -0.722508\n H 2.699987 -1.673014 -1.129641\n H 5.072887 -1.320838 -0.261688\n H 5.003958 0.352963 -0.827772\n H 4.927748 -0.541922 -3.240441\n H 6.653203 -3.468784 -3.691435\n H 5.916315 -2.164766 -4.449242"
  },
  {
    "path": "test/qm7/2204.xyz",
    "content": "17\ncharge = 0\n C 0.748944 -1.523717 0.870237\n C 2.210705 -1.258840 0.757749\n C 3.009092 -1.756102 -0.181156\n C 4.475416 -1.482281 -0.288561\n C 5.337720 -2.720039 -0.119366\n N 5.056987 -3.436938 1.009839\n N 6.289815 -3.078069 -0.885532\n H 0.499933 -1.965166 1.840450\n H 0.403325 -2.201237 0.087254\n H 0.175677 -0.594249 0.795581\n H 2.642308 -0.592730 1.504702\n H 2.587574 -2.419989 -0.935451\n H 4.768729 -0.755635 0.476581\n H 4.709491 -1.045865 -1.263529\n H 4.129145 -3.361047 1.390332\n H 5.504239 -4.335906 1.078760\n H 6.404200 -2.413591 -1.644092"
  },
  {
    "path": "test/qm7/2205.xyz",
    "content": "17\ncharge = 0\n C 3.067719 -0.371447 -1.245477\n C 2.318047 -0.252161 0.046511\n C 1.021070 0.073312 0.052904\n C 3.082210 -0.494099 1.277692\n C 2.441219 -0.491302 2.631078\n N 4.338576 -0.716162 1.128144\n N 5.084711 -0.980211 2.225477\n H 2.403681 -0.189169 -2.090901\n H 3.512864 -1.363481 -1.346780\n H 3.895337 0.340046 -1.282435\n H 0.494878 0.250304 -0.877563\n H 0.441728 0.182852 0.960304\n H 1.357251 -0.443074 2.580873\n H 2.780392 0.361289 3.232352\n H 2.713061 -1.402493 3.173837\n H 6.063081 -0.843593 2.029837\n H 4.796564 -0.539613 3.092145"
  },
  {
    "path": "test/qm7/2206.xyz",
    "content": "17\ncharge = 0\n C 2.542431 1.550629 0.698347\n C 2.565085 0.096178 0.352256\n C 1.902647 -0.818102 1.053883\n C 3.396807 -0.282763 -0.847269\n C 4.859935 -0.093597 -0.605600\n N 5.533439 0.753657 -1.265423\n N 6.842592 0.938362 -0.944974\n H 1.961243 1.739856 1.601513\n H 2.109434 2.133306 -0.121672\n H 3.556197 1.934836 0.845531\n H 1.310682 -0.547149 1.921483\n H 1.925433 -1.867728 0.780453\n H 3.120535 0.332921 -1.708847\n H 3.201474 -1.329646 -1.102059\n H 5.323013 -0.701582 0.184175\n H 7.356575 1.276864 -1.742706\n H 7.297270 0.142271 -0.506181"
  },
  {
    "path": "test/qm7/2207.xyz",
    "content": "17\ncharge = 0\n C 3.891234 1.764850 -1.045703\n C 3.444422 0.339271 -0.979408\n C 2.959258 -0.311470 -2.033679\n C 3.590044 -0.331911 0.358602\n C 5.038370 -0.512895 0.776346\n N 5.794595 -1.182206 -0.142729\n N 5.549789 -0.147555 1.884228\n H 3.807465 2.167441 -2.055473\n H 4.929033 1.865660 -0.712544\n H 3.288924 2.386700 -0.375070\n H 2.863335 0.169753 -3.001095\n H 2.627891 -1.341803 -1.959461\n H 3.114308 -1.316571 0.331890\n H 3.090810 0.260412 1.130493\n H 5.492207 -1.170307 -1.101816\n H 6.786296 -1.195347 0.026453\n H 4.847630 0.288166 2.473068"
  },
  {
    "path": "test/qm7/2208.xyz",
    "content": "17\ncharge = 0\n C 1.081325 -0.110534 0.202734\n C 2.493133 0.426529 -0.050038\n C 2.577810 1.080698 -1.398194\n C 3.370189 0.689481 -2.385335\n C 2.884659 1.395930 1.024050\n N 3.842903 1.150114 1.814183\n N 4.101413 2.029075 2.821545\n H 0.797318 -0.824935 -0.572844\n H 0.346317 0.699858 0.196533\n H 1.027422 -0.607328 1.173661\n H 3.208351 -0.399494 -0.009215\n H 1.918847 1.935179 -1.552592\n H 4.040695 -0.156661 -2.270897\n H 3.379381 1.198959 -3.342079\n H 2.296536 2.322163 1.107459\n H 5.070184 1.973792 3.093414\n H 3.812216 2.986484 2.640126"
  },
  {
    "path": "test/qm7/2209.xyz",
    "content": "17\ncharge = 0\n C 1.118742 0.391829 -0.296735\n C 2.382996 -0.430348 -0.064287\n C 2.609324 -0.824653 1.363715\n C 1.793538 -0.593865 2.382918\n C 2.368775 -1.664027 -0.960994\n N 2.900703 -1.462143 -2.207830\n N 1.920339 -2.810261 -0.641884\n H 1.138272 1.312436 0.289933\n H 0.228642 -0.176780 -0.020076\n H 1.021072 0.665878 -1.349092\n H 3.248861 0.174623 -0.366980\n H 3.539497 -1.358395 1.546161\n H 0.849962 -0.073058 2.264662\n H 2.048598 -0.919342 3.384638\n H 2.961121 -0.524450 -2.562078\n H 2.704451 -2.181166 -2.884851\n H 1.615696 -2.811698 0.327869"
  },
  {
    "path": "test/qm7/2210.xyz",
    "content": "17\ncharge = 0\n C 1.079660 -0.068470 0.087183\n C 2.571954 -0.018777 0.003396\n C 3.115657 1.117038 -0.803440\n C 3.323362 -0.943376 0.620770\n C 4.761467 -1.035792 0.637466\n N 5.333747 -1.986322 1.278804\n N 6.659518 -2.054447 1.282397\n H 0.633088 -0.149158 -0.910737\n H 0.680658 0.851566 0.530027\n H 0.734749 -0.912995 0.685161\n H 2.734080 1.075206 -1.829849\n H 4.203410 1.134433 -0.851514\n H 2.781722 2.075321 -0.389859\n H 2.823527 -1.728343 1.182479\n H 5.361509 -0.292260 0.101313\n H 7.074500 -2.807432 1.791823\n H 7.235262 -1.382693 0.796790"
  },
  {
    "path": "test/qm7/2211.xyz",
    "content": "17\ncharge = 0\n C 1.076873 0.139521 -0.177885\n C 2.559625 -0.048877 -0.116646\n C 3.020784 -1.468669 -0.212136\n C 3.371541 1.003200 0.028692\n C 4.848498 0.972457 0.089259\n N 5.381873 1.801050 1.047712\n N 5.635028 0.323934 -0.681223\n H 0.674606 -0.281163 -1.105762\n H 0.794844 1.191593 -0.126691\n H 0.584553 -0.393523 0.642309\n H 2.416396 -2.102304 0.444347\n H 4.071523 -1.588147 0.048057\n H 2.874479 -1.852052 -1.228260\n H 2.925569 1.989333 0.139327\n H 4.840370 1.959740 1.879690\n H 6.374346 1.695149 1.186649\n H 5.103302 -0.144430 -1.407240"
  },
  {
    "path": "test/qm7/2212.xyz",
    "content": "19\ncharge = 0\n C 1.076964 -0.028098 -0.072070\n C 2.605187 0.060521 -0.002012\n C 3.027098 0.691019 1.317776\n C 3.190575 -1.351069 -0.115752\n C 3.087173 0.869249 -1.175059\n N 3.758546 1.938240 -1.047039\n N 4.153373 2.605412 -2.131569\n H 0.692451 -0.665385 0.729371\n H 0.748467 -0.454861 -1.024403\n H 0.623635 0.960892 0.029550\n H 2.664916 0.084916 2.152762\n H 2.622104 1.699473 1.418689\n H 4.113688 0.765773 1.387918\n H 2.809177 -1.990317 0.685614\n H 4.280783 -1.328244 -0.046018\n H 2.921977 -1.815314 -1.069328\n H 2.824813 0.482871 -2.171672\n H 4.680310 3.440888 -1.983942\n H 3.936950 2.288442 -3.064226"
  },
  {
    "path": "test/qm7/2213.xyz",
    "content": "19\ncharge = 0\n C 0.951119 -0.015331 0.042776\n C 2.475154 0.078325 -0.066074\n C 2.857619 1.544151 -0.268119\n C 3.118273 -0.416932 1.231788\n C 2.936238 -0.834197 -1.214556\n N 3.607735 -0.241095 -2.236657\n N 2.733193 -2.093126 -1.270107\n H 0.594993 0.608134 0.867596\n H 0.624366 -1.039687 0.230068\n H 0.469315 0.326272 -0.876514\n H 2.501713 2.134050 0.579753\n H 2.400486 1.966750 -1.167330\n H 3.941347 1.681262 -0.321852\n H 2.790783 0.201204 2.072337\n H 4.208296 -0.366577 1.174879\n H 2.842722 -1.450789 1.447096\n H 3.802716 0.738272 -2.259637\n H 3.914709 -0.826206 -2.992798\n H 2.225102 -2.416670 -0.454138"
  },
  {
    "path": "test/qm7/2214.xyz",
    "content": "19\ncharge = 0\n C 1.038448 0.306082 -0.094194\n C 2.495501 -0.114229 0.112685\n C 2.848797 -0.124352 1.589366\n C 2.764072 -1.430230 -0.572435\n C 2.726824 -1.471318 -2.071427\n N 2.990006 -2.459273 0.142874\n N 3.149022 -3.664801 -0.482305\n H 0.863401 1.303318 0.317272\n H 0.368701 -0.392918 0.413968\n H 0.761177 0.328743 -1.150797\n H 3.126222 0.633645 -0.389764\n H 2.242242 -0.854842 2.127622\n H 2.670780 0.862075 2.025214\n H 3.894932 -0.391566 1.747009\n H 2.507600 -0.491468 -2.494553\n H 1.971329 -2.179672 -2.427635\n H 3.690686 -1.796069 -2.483651\n H 3.646268 -4.295868 0.126538\n H 3.579993 -3.626347 -1.400876"
  },
  {
    "path": "test/qm7/2215.xyz",
    "content": "19\ncharge = 0\n C 0.956159 -0.224284 -0.204285\n C 2.411799 0.128259 0.063490\n C 2.631222 1.632653 0.000657\n C 2.884274 -0.427544 1.412387\n C 2.897294 -1.915035 1.482094\n N 2.180330 -2.548050 2.319791\n N 2.222477 -3.879688 2.350279\n H 0.639862 0.129920 -1.188840\n H 0.305085 0.239592 0.543611\n H 0.789330 -1.302664 -0.159306\n H 3.025800 -0.336241 -0.720549\n H 2.046823 2.140769 0.774493\n H 2.322954 2.038772 -0.966217\n H 3.682383 1.891149 0.154421\n H 2.242490 -0.050781 2.214991\n H 3.896895 -0.048838 1.605356\n H 3.547688 -2.454564 0.778095\n H 1.641566 -4.336474 3.022218\n H 2.806879 -4.413451 1.725015"
  },
  {
    "path": "test/qm7/2216.xyz",
    "content": "19\ncharge = 0\n C 0.990930 -0.457422 0.178319\n C 2.415465 -0.132987 -0.246327\n C 2.769036 -0.821225 -1.556909\n C 2.636257 1.379596 -0.370092\n C 2.384892 2.153960 0.899719\n N 3.307529 1.941838 1.890184\n N 1.434506 2.979162 1.100941\n H 0.852591 -1.535599 0.289991\n H 0.277264 -0.107014 -0.574381\n H 0.731620 0.019737 1.125808\n H 3.095525 -0.519514 0.524820\n H 2.119624 -0.470733 -2.365293\n H 2.644115 -1.904010 -1.479077\n H 3.802934 -0.621470 -1.850275\n H 1.973074 1.771558 -1.146701\n H 3.664109 1.567056 -0.700600\n H 3.849971 1.097457 1.875958\n H 3.062669 2.300508 2.798232\n H 0.867288 3.072280 0.264795"
  },
  {
    "path": "test/qm7/2217.xyz",
    "content": "15\ncharge = 0\n C 1.153027 -0.292625 0.026870\n C 2.640728 0.082410 -0.058405\n C 2.968805 0.562468 -1.390849\n C 3.215502 0.960346 -2.495964\n C 3.016616 1.103887 1.017040\n N 3.055234 0.570712 2.279976\n N 3.302036 2.325068 0.831031\n H 0.904557 -1.025202 -0.741600\n H 0.532378 0.591552 -0.124668\n H 0.906584 -0.724239 0.998948\n H 3.238259 -0.818495 0.129930\n H 3.443636 1.308268 -3.475798\n H 2.515850 -0.253195 2.476056\n H 3.105843 1.247191 3.024190\n H 3.301145 2.542152 -0.161958"
  },
  {
    "path": "test/qm7/2218.xyz",
    "content": "17\ncharge = 0\n C 1.248275 0.043636 0.365370\n C 2.446594 -0.285581 -0.461112\n C 3.778230 0.261848 -0.002573\n C 4.469950 -0.670368 0.945393\n C 4.789991 -0.377907 2.198073\n N 2.281212 -1.010232 -1.495004\n N 3.358893 -1.295505 -2.291547\n H 1.392627 -0.276345 1.402531\n H 0.365207 -0.448808 -0.039529\n H 1.074669 1.125039 0.386484\n H 3.619526 1.223495 0.492751\n H 4.410097 0.452765 -0.878337\n H 4.695653 -1.666356 0.567384\n H 4.577303 0.598099 2.623578\n H 5.277859 -1.100375 2.841905\n H 3.134790 -2.084665 -2.877054\n H 4.234925 -1.448830 -1.805113"
  },
  {
    "path": "test/qm7/2219.xyz",
    "content": "15\ncharge = 0\n C 1.118572 0.065790 -0.233136\n C 2.599126 -0.001756 -0.073623\n C 3.227064 0.738597 1.091324\n C 3.768059 -0.144761 2.114341\n C 4.220220 -0.894490 2.936681\n N 3.282246 -0.650230 -0.928354\n N 4.641830 -0.677858 -0.786494\n H 0.779551 1.103509 -0.325123\n H 0.611472 -0.359420 0.639459\n H 0.814720 -0.486577 -1.121226\n H 2.489907 1.405540 1.545560\n H 4.038931 1.367629 0.702279\n H 4.612336 -1.553337 3.675002\n H 5.018558 -1.410380 -1.367670\n H 4.966897 -0.776464 0.171381"
  },
  {
    "path": "test/qm7/2220.xyz",
    "content": "15\ncharge = 0\n C 1.014460 0.114994 -0.041485\n C 2.463463 0.087699 -0.051130\n C 3.668299 0.040680 -0.067628\n C 5.089746 0.065411 -0.056401\n C 5.788874 1.315656 0.393591\n N 5.716156 -0.993586 -0.435841\n N 7.042519 -0.985770 -0.431447\n H 0.606730 -0.802174 -0.474033\n H 0.630227 0.958236 -0.622042\n H 0.625966 0.205805 0.976763\n H 5.070034 2.084206 0.668737\n H 6.428249 1.718028 -0.401606\n H 6.426031 1.119563 1.264592\n H 7.491049 -1.827732 -0.731198\n H 7.592808 -0.192705 -0.143865"
  },
  {
    "path": "test/qm7/2221.xyz",
    "content": "15\ncharge = 0\n C 0.958755 -0.035556 -0.034840\n C 2.409448 -0.070938 -0.053851\n C 3.611579 -0.090370 -0.066894\n C 5.068095 -0.133429 -0.095857\n C 5.597354 -0.988535 -1.206891\n N 6.450995 -0.526718 -2.018979\n N 6.970581 -1.356796 -2.962488\n H 0.562685 0.378083 -0.965696\n H 0.593488 0.583432 0.788574\n H 0.542019 -1.038076 0.091094\n H 5.431203 -0.517750 0.866643\n H 5.482775 0.871389 -0.212810\n H 5.221263 -2.016671 -1.278389\n H 7.277832 -0.828999 -3.763883\n H 6.376228 -2.138556 -3.224144"
  },
  {
    "path": "test/qm7/2222.xyz",
    "content": "15\ncharge = 0\n C 1.044269 -0.153637 0.399338\n C 2.474395 -0.065095 0.169280\n C 3.657888 -0.003567 -0.037414\n C 5.089565 0.088588 -0.272496\n C 5.761759 1.337378 0.286799\n N 5.215842 1.803640 1.443367\n N 6.802696 1.875942 -0.208480\n H 0.565077 -0.757985 -0.374848\n H 0.580720 0.835867 0.384884\n H 0.827789 -0.614727 1.366110\n H 5.296448 0.044223 -1.344697\n H 5.586084 -0.777372 0.181381\n H 4.248225 1.592960 1.620447\n H 5.562281 2.692367 1.763635\n H 7.108172 1.378819 -1.038887"
  },
  {
    "path": "test/qm7/2223.xyz",
    "content": "17\ncharge = 0\n C 2.915706 -0.744687 1.775132\n C 3.360174 -0.016728 0.509850\n C 3.164082 -0.831690 -0.722109\n C 4.131529 -1.193485 -1.568617\n C 3.908430 -1.990003 -2.750426\n N 4.874463 -2.298866 -3.525157\n N 4.617101 -3.104952 -4.580511\n H 3.038647 -0.111327 2.656713\n H 3.498839 -1.655905 1.925900\n H 1.862352 -1.031186 1.714517\n H 4.412029 0.272630 0.592729\n H 2.786791 0.915008 0.420870\n H 2.144191 -1.160358 -0.924666\n H 5.160146 -0.887918 -1.392663\n H 2.882900 -2.324772 -2.958326\n H 5.296748 -2.974668 -5.312199\n H 3.660872 -3.095294 -4.924137"
  },
  {
    "path": "test/qm7/2224.xyz",
    "content": "17\ncharge = 0\n C 1.906537 0.471350 0.634066\n C 3.329165 0.087886 0.238613\n C 3.369696 -1.074100 -0.693900\n C 4.012457 -2.216778 -0.463374\n C 4.082506 -3.366639 -1.382484\n N 3.168274 -3.392832 -2.409778\n N 4.960787 -4.291699 -1.303572\n H 1.905277 1.346863 1.286749\n H 1.413199 -0.347068 1.163234\n H 1.303614 0.711135 -0.245728\n H 3.922395 -0.134496 1.130204\n H 3.804480 0.948103 -0.248841\n H 2.836948 -0.948431 -1.635626\n H 4.574997 -2.337593 0.459355\n H 2.251049 -3.032303 -2.208562\n H 3.175305 -4.258210 -2.926612\n H 5.610205 -4.096607 -0.547245"
  },
  {
    "path": "test/qm7/2225.xyz",
    "content": "17\ncharge = 0\n C 2.541845 1.486824 -0.416777\n C 2.573377 0.043826 0.078969\n C 3.037426 -0.077245 1.501758\n C 2.192381 -0.310324 2.511721\n C 4.455925 0.075826 1.786255\n N 5.313752 0.237589 0.857378\n N 6.606424 0.427895 1.200895\n H 2.191078 1.530241 -1.450696\n H 3.536285 1.933119 -0.377540\n H 1.869566 2.094026 0.194090\n H 3.241060 -0.538707 -0.562014\n H 1.575586 -0.395656 -0.000913\n H 1.130627 -0.444237 2.340835\n H 2.540137 -0.373651 3.537520\n H 4.761922 0.039881 2.840378\n H 7.227797 0.159074 0.455548\n H 6.886014 0.056810 2.104491"
  },
  {
    "path": "test/qm7/2226.xyz",
    "content": "17\ncharge = 0\n C 2.910339 -0.083373 -1.588282\n C 3.017311 -0.053445 -0.064049\n C 3.345174 1.309722 0.482527\n C 2.380487 2.174766 0.794731\n C 4.784087 1.679464 0.616061\n N 5.053708 2.774447 1.403278\n N 5.755119 1.088428 0.034316\n H 2.687800 -1.093398 -1.940124\n H 3.833538 0.244787 -2.070710\n H 2.112292 0.579478 -1.929446\n H 3.766338 -0.777002 0.271005\n H 2.064120 -0.375402 0.363082\n H 1.335045 1.900837 0.699466\n H 2.593498 3.187061 1.115628\n H 4.470255 2.908575 2.211203\n H 6.038906 2.911436 1.566156\n H 5.421083 0.348620 -0.573252"
  },
  {
    "path": "test/qm7/2227.xyz",
    "content": "17\ncharge = 0\n C 2.041411 1.122372 -1.044414\n C 2.463688 0.223494 0.113195\n C 3.049983 0.974223 1.274463\n C 2.201190 1.833012 2.100160\n C 0.874295 1.756615 2.194196\n N 4.314076 0.847425 1.458868\n N 4.914014 1.508753 2.484848\n H 1.614986 0.531450 -1.858424\n H 2.901535 1.668316 -1.438497\n H 1.294100 1.855188 -0.733411\n H 3.219463 -0.488522 -0.222833\n H 1.604256 -0.365418 0.453864\n H 2.708909 2.622546 2.649492\n H 0.300714 1.000548 1.669739\n H 0.315936 2.453400 2.808137\n H 5.822635 1.109714 2.657975\n H 4.374719 1.582702 3.339664"
  },
  {
    "path": "test/qm7/2228.xyz",
    "content": "19\ncharge = 0\n C 2.948125 0.244107 -1.203838\n C 2.552931 -0.125347 0.215213\n C 3.026939 0.878456 1.270992\n C 2.446798 0.539682 2.641705\n C 4.519418 0.925190 1.335386\n N 5.171613 1.980304 1.077662\n N 6.533533 1.925788 1.093848\n H 2.591506 -0.500029 -1.919711\n H 4.032779 0.320757 -1.309646\n H 2.525944 1.211658 -1.488553\n H 2.948786 -1.117266 0.467735\n H 1.462983 -0.210467 0.285939\n H 2.693379 1.879579 0.977794\n H 2.787952 -0.443927 2.979800\n H 1.354711 0.515566 2.604831\n H 2.746654 1.275049 3.391341\n H 5.036342 -0.006493 1.616296\n H 6.917006 2.835289 1.297068\n H 6.926313 1.206676 1.695626"
  },
  {
    "path": "test/qm7/2229.xyz",
    "content": "19\ncharge = 0\n C 3.498386 0.635788 1.120239\n C 2.922465 0.274667 -0.237770\n C 3.385657 -1.081014 -0.764871\n C 2.684407 -1.445504 -2.070268\n C 4.893394 -1.125924 -0.960224\n N 5.512925 -2.205420 -0.391468\n N 5.582365 -0.299663 -1.642923\n H 3.130470 1.606384 1.459703\n H 4.589283 0.688616 1.083852\n H 3.220889 -0.104261 1.876824\n H 3.181944 1.049651 -0.968002\n H 1.828323 0.263865 -0.188354\n H 3.119222 -1.838109 -0.016121\n H 2.902789 -0.706592 -2.845301\n H 1.601225 -1.475820 -1.928897\n H 3.010819 -2.420622 -2.437077\n H 5.084414 -2.644563 0.402855\n H 6.519916 -2.188967 -0.407761\n H 4.986126 0.410597 -2.057825"
  },
  {
    "path": "test/qm7/2230.xyz",
    "content": "19\ncharge = 0\n C 1.640439 1.372278 -0.005491\n C 2.307087 0.025328 -0.267404\n C 3.085843 -0.013156 -1.548710\n C 2.323932 -0.049754 -2.845432\n C 2.251723 -1.460056 -3.430586\n N 4.357467 -0.041959 -1.456211\n N 5.109157 -0.135673 -2.594611\n H 1.062609 1.346860 0.921315\n H 0.955936 1.652223 -0.810786\n H 2.390225 2.161536 0.084851\n H 1.538937 -0.758506 -0.291315\n H 2.991680 -0.216667 0.547811\n H 2.776165 0.630883 -3.578607\n H 1.312946 0.330213 -2.677721\n H 3.250127 -1.864685 -3.605269\n H 1.707544 -1.463936 -4.377820\n H 1.735582 -2.135782 -2.744850\n H 6.036474 0.214460 -2.410709\n H 4.710417 0.302582 -3.420046"
  },
  {
    "path": "test/qm7/2231.xyz",
    "content": "15\ncharge = 0\n C 1.038709 -0.089352 0.040129\n C 2.553288 0.109017 0.051623\n C 2.993034 1.186222 -0.817932\n C 3.323236 2.099263 -1.533772\n C 3.769749 3.112718 -2.414616\n N 3.362064 4.320389 -2.314270\n N 3.785872 5.206248 -3.233236\n H 0.757053 -0.904110 0.710559\n H 0.686875 -0.331499 -0.963964\n H 0.527285 0.817816 0.365579\n H 3.052339 -0.817782 -0.251334\n H 2.891291 0.316078 1.073267\n H 4.480546 2.817924 -3.196756\n H 3.735121 6.151457 -2.891368\n H 4.655937 4.989911 -3.710708"
  },
  {
    "path": "test/qm7/2232.xyz",
    "content": "15\ncharge = 0\n C 0.925752 0.018121 0.165567\n C 2.395163 -0.185879 -0.194293\n C 2.919712 0.845656 -1.072112\n C 3.347720 1.707809 -1.796409\n C 3.901337 2.707463 -2.673080\n N 3.043114 3.722619 -3.003647\n N 5.103319 2.706220 -3.104276\n H 0.583510 -0.779666 0.827430\n H 0.301833 0.012089 -0.729681\n H 0.779173 0.972554 0.673652\n H 2.531664 -1.159908 -0.676581\n H 3.003669 -0.211265 0.716255\n H 2.056864 3.543827 -2.945192\n H 3.353857 4.316440 -3.755338\n H 5.614023 1.919310 -2.719006"
  },
  {
    "path": "test/qm7/2233.xyz",
    "content": "19\ncharge = 0\n C 1.594258 0.510207 0.267088\n C 3.096134 0.313368 0.151411\n C 3.462474 -0.948670 -0.626860\n C 4.937183 -1.143452 -0.794283\n C 5.705961 -0.193694 -1.663257\n N 5.478706 -2.125438 -0.187459\n N 6.818967 -2.335456 -0.370369\n H 1.350990 1.412077 0.833525\n H 1.124420 -0.337609 0.773161\n H 1.131057 0.601715 -0.719556\n H 3.542335 0.252454 1.149661\n H 3.543433 1.189742 -0.331259\n H 2.990131 -0.901700 -1.617837\n H 3.061475 -1.828093 -0.117054\n H 5.043411 0.500018 -2.180450\n H 6.284569 -0.746350 -2.411195\n H 6.419256 0.406057 -1.083852\n H 7.170662 -2.914552 0.375989\n H 7.379899 -1.495803 -0.474894"
  },
  {
    "path": "test/qm7/2234.xyz",
    "content": "19\ncharge = 0\n C 0.954931 0.144643 0.145076\n C 2.470432 0.066402 0.079138\n C 2.964572 -1.034897 -0.846057\n C 4.488120 -1.138073 -0.920831\n C 5.110614 -1.571614 0.361616\n N 5.950081 -0.847194 0.975567\n N 6.424957 -1.277394 2.178466\n H 0.623661 0.945994 0.809486\n H 0.526847 -0.791257 0.515782\n H 0.524406 0.333356 -0.842714\n H 2.878586 -0.090262 1.083147\n H 2.876600 1.026255 -0.260064\n H 2.571928 -0.865472 -1.855017\n H 2.550468 -1.997780 -0.520151\n H 4.922998 -0.175901 -1.204516\n H 4.753512 -1.858593 -1.704539\n H 4.804576 -2.547561 0.768815\n H 7.335589 -0.883761 2.355341\n H 6.417831 -2.285910 2.306156"
  },
  {
    "path": "test/qm7/2235.xyz",
    "content": "19\ncharge = 0\n C 3.304110 -2.058047 0.398575\n C 2.640227 -0.690211 0.406882\n C 3.572060 0.457367 0.778595\n C 4.693465 0.690248 -0.234422\n C 5.533909 1.901416 0.084793\n N 6.396536 1.737742 1.137758\n N 5.516181 3.012145 -0.539578\n H 2.577762 -2.846176 0.188363\n H 3.759964 -2.279546 1.368343\n H 4.087680 -2.128798 -0.359402\n H 1.805244 -0.701129 1.114822\n H 2.199717 -0.489154 -0.576604\n H 3.996555 0.262151 1.770893\n H 2.990781 1.380162 0.871948\n H 4.258570 0.829002 -1.227751\n H 5.343006 -0.189264 -0.287668\n H 6.192923 1.030894 1.821021\n H 6.814982 2.583746 1.488273\n H 4.876807 2.965152 -1.326340"
  },
  {
    "path": "test/qm7/2236.xyz",
    "content": "20\ncharge = 0\n C 0.781402 0.458386 0.041941\n C 2.276468 0.296249 -0.174713\n C 2.885619 -0.792953 0.693433\n C 4.377237 -0.957825 0.477341\n N 4.913932 -2.029622 1.291706\n C 6.332861 -1.972044 1.562902\n C 5.348492 -1.654675 2.620841\n H 0.365912 1.242880 -0.594806\n H 0.559848 0.721016 1.080302\n H 0.248246 -0.469653 -0.182622\n H 2.781016 1.248510 0.027119\n H 2.471101 0.069282 -1.229527\n H 2.395045 -1.751161 0.491706\n H 2.697684 -0.568186 1.750317\n H 4.891311 -0.000498 0.681952\n H 4.574025 -1.205454 -0.571855\n H 6.894105 -1.138995 1.144874\n H 6.856068 -2.922302 1.565099\n H 5.252379 -0.608965 2.906828\n H 5.139959 -2.367599 3.411172"
  },
  {
    "path": "test/qm7/2237.xyz",
    "content": "18\ncharge = 0\n C 1.578692 -0.615321 -1.021805\n C 2.299311 0.131757 -0.197169\n C 3.182085 1.262139 -0.607446\n C 4.636706 1.029660 -0.222193\n N 5.444956 2.192223 -0.525805\n C 6.861982 1.952411 -0.687608\n C 6.006567 2.239810 -1.859987\n H 0.956812 -1.425354 -0.658525\n H 1.580591 -0.438370 -2.093264\n H 2.265490 -0.083545 0.870278\n H 2.853496 2.188653 -0.122603\n H 3.107227 1.422356 -1.687538\n H 5.012485 0.124768 -0.731286\n H 4.707413 0.843597 0.855046\n H 7.217056 0.930383 -0.575162\n H 7.521284 2.714935 -0.287353\n H 5.791354 1.408526 -2.528246\n H 6.030101 3.215444 -2.332856"
  },
  {
    "path": "test/qm7/2238.xyz",
    "content": "16\ncharge = 0\n C 0.932276 -0.165031 0.089308\n C 2.132652 -0.149710 0.070289\n C 3.584416 -0.125685 0.077342\n C 4.157069 0.143354 1.465922\n N 5.601795 0.174425 1.408081\n C 6.286342 -0.062754 2.659989\n C 6.268272 -1.098002 1.603408\n H -0.131729 -0.178266 0.098125\n H 3.948658 0.643494 -0.610384\n H 3.966617 -1.082738 -0.293944\n H 3.785067 -0.619239 2.170164\n H 3.804024 1.114793 1.822550\n H 5.676444 -0.246766 3.541459\n H 7.177083 0.531022 2.832828\n H 5.645053 -1.972008 1.780878\n H 7.145767 -1.274490 0.991474"
  },
  {
    "path": "test/qm7/2239.xyz",
    "content": "18\ncharge = 0\n C 2.267211 2.159741 0.473077\n C 3.290331 1.077011 0.439304\n C 3.211894 -0.071107 1.100569\n C 4.237231 -1.152851 1.039879\n N 4.701830 -1.510702 2.370051\n C 6.001636 -2.142419 2.431437\n C 5.819018 -0.740745 2.871428\n H 1.867381 2.356342 -0.526973\n H 2.700583 3.100851 0.826406\n H 1.433306 1.900592 1.128070\n H 4.163286 1.255563 -0.188337\n H 2.354687 -0.267490 1.742085\n H 5.067637 -0.840927 0.383302\n H 3.799004 -2.056999 0.599757\n H 6.530742 -2.300982 1.494313\n H 6.110082 -2.939172 3.159512\n H 6.221962 0.037996 2.227915\n H 5.792269 -0.494683 3.927293"
  },
  {
    "path": "test/qm7/2240.xyz",
    "content": "18\ncharge = 0\n C 1.086262 -0.702566 -0.694735\n C 2.575393 -0.639714 -0.564006\n C 3.395850 -0.808181 -1.594171\n C 3.068207 -0.361380 0.826413\n N 4.504661 -0.397742 0.961950\n C 5.000329 -0.603443 2.304924\n C 5.074045 -1.685456 1.299106\n H 0.784877 -0.876599 -1.728093\n H 0.621954 0.229823 -0.355404\n H 0.668552 -1.503819 -0.075744\n H 3.009239 -1.003391 -2.588428\n H 4.469469 -0.742264 -1.470665\n H 2.575626 -1.070464 1.520007\n H 2.723558 0.636745 1.127670\n H 4.269113 -0.718346 3.102240\n H 5.887522 -0.040755 2.574397\n H 4.389052 -2.521868 1.417207\n H 6.016781 -1.928967 0.821531"
  },
  {
    "path": "test/qm7/2241.xyz",
    "content": "18\ncharge = 0\n C 0.863706 -0.190449 0.100397\n C 2.359646 0.004093 -0.097518\n C 3.107669 -1.272584 0.127167\n C 3.966882 -1.480661 1.113714\n N 2.600697 0.460201 -1.461115\n C 2.494381 1.887304 -1.678306\n C 3.813998 1.217228 -1.673828\n H 0.648955 -0.510778 1.121296\n H 0.486385 -0.947457 -0.590680\n H 0.327405 0.741948 -0.092388\n H 2.722765 0.751369 0.631336\n H 2.897830 -2.062541 -0.591346\n H 4.196497 -0.704394 1.837717\n H 4.468994 -2.433016 1.239431\n H 2.257480 2.513489 -0.820597\n H 2.033795 2.195110 -2.610843\n H 4.456099 1.391873 -0.813699\n H 4.337135 1.025055 -2.604139"
  },
  {
    "path": "test/qm7/2242.xyz",
    "content": "20\ncharge = 0\n C 0.943112 0.031431 -0.267913\n C 2.362367 -0.098034 0.265544\n C 2.410227 0.120930 1.770278\n C 2.946651 -1.450784 -0.119536\n N 4.344084 -1.564981 0.246280\n C 5.105300 -2.565125 -0.466896\n C 5.294145 -1.125741 -0.753762\n H 0.515800 1.004388 -0.013750\n H 0.293475 -0.736320 0.164773\n H 0.908235 -0.076576 -1.355416\n H 2.981230 0.672024 -0.214062\n H 1.769685 -0.603800 2.283951\n H 2.055847 1.121179 2.032429\n H 3.424954 -0.000430 2.151695\n H 2.803545 -1.616765 -1.202794\n H 2.396970 -2.244247 0.401532\n H 4.584825 -3.153387 -1.219781\n H 5.838999 -3.111459 0.116074\n H 4.897398 -0.755056 -1.696856\n H 6.168782 -0.600836 -0.385271"
  },
  {
    "path": "test/qm7/2243.xyz",
    "content": "20\ncharge = 0\n C 1.334720 -0.883448 -0.263541\n C 2.602304 -0.264902 0.327995\n C 3.306214 -1.295278 1.203114\n C 2.228311 0.958855 1.155861\n N 3.602064 0.192786 -0.647360\n C 3.850355 -0.535740 -1.866543\n C 3.210873 0.802467 -1.893965\n H 1.548070 -1.777385 -0.853911\n H 0.783173 -0.177186 -0.888184\n H 0.668602 -1.184455 0.547889\n H 3.602366 -2.166241 0.612307\n H 2.649554 -1.637772 2.006380\n H 4.205860 -0.862825 1.644791\n H 1.536908 0.689838 1.957933\n H 1.745601 1.715188 0.531135\n H 3.122512 1.403093 1.596920\n H 3.216358 -1.381589 -2.118265\n H 4.894036 -0.655246 -2.139239\n H 2.158675 0.831677 -2.163747\n H 3.778134 1.680043 -2.187159"
  },
  {
    "path": "test/qm7/2244.xyz",
    "content": "16\ncharge = 0\n C 1.052316 -0.025501 0.006076\n C 2.575873 -0.025077 -0.004542\n C 3.107446 -0.648718 1.211882\n C 3.546216 -1.173950 2.199424\n N 3.042008 -0.614173 -1.257752\n C 4.392093 -1.125761 -1.338026\n C 3.233937 -2.048052 -1.322773\n H 0.671675 0.484993 0.891734\n H 0.673562 -1.049408 0.009864\n H 0.685623 0.479703 -0.888378\n H 2.923779 1.014683 -0.015217\n H 3.930474 -1.630785 3.080916\n H 5.000950 -1.102548 -0.438223\n H 4.914943 -0.910648 -2.263591\n H 3.089783 -2.623603 -0.412257\n H 2.892323 -2.521854 -2.236435"
  },
  {
    "path": "test/qm7/2245.xyz",
    "content": "16\ncharge = 0\n C 0.991010 -0.073287 -0.076998\n C 2.441264 -0.084208 -0.043597\n C 3.642486 -0.092625 -0.006806\n C 5.098116 -0.106877 0.021327\n N 5.646313 1.099472 0.621021\n C 6.980003 1.450111 0.178447\n C 5.803026 2.222102 -0.278373\n H 0.576636 0.053595 0.926226\n H 0.603602 -1.010951 -0.483491\n H 0.617361 0.741946 -0.701563\n H 5.474400 -0.256328 -1.006555\n H 5.444836 -0.962026 0.611416\n H 7.459406 0.800864 -0.550957\n H 7.640209 1.849124 0.940554\n H 5.491662 2.087618 -1.311550\n H 5.586972 3.197449 0.142788"
  },
  {
    "path": "test/qm7/2246.xyz",
    "content": "20\ncharge = 0\n C 2.262656 0.369252 2.272701\n C 2.181552 -0.017915 0.804520\n C 2.972131 0.878986 -0.145480\n C 2.527929 2.329890 -0.108679\n N 4.390686 0.804468 0.175638\n C 5.114382 -0.314400 -0.386282\n C 5.305436 1.054482 -0.914905\n H 1.755274 -0.371833 2.894625\n H 1.789083 1.334501 2.466061\n H 3.301866 0.435378 2.600115\n H 1.136649 -0.024147 0.475786\n H 2.545693 -1.043795 0.680443\n H 2.804706 0.494839 -1.169823\n H 2.720608 2.770589 0.871047\n H 1.460136 2.413565 -0.324901\n H 3.070743 2.918750 -0.851770\n H 4.562043 -1.010228 -1.015030\n H 5.863619 -0.769875 0.252403\n H 4.879212 1.264992 -1.894039\n H 6.198287 1.621010 -0.672809"
  },
  {
    "path": "test/qm7/2247.xyz",
    "content": "22\ncharge = 0\n C 0.253546 0.267787 -0.193291\n C 1.752020 0.293098 0.056733\n C 2.490381 1.251508 -0.863779\n C 3.986109 1.285957 -0.616218\n N 4.657912 2.182190 -1.532699\n C 6.082258 2.294297 -1.298871\n C 6.715905 3.293673 -2.243697\n H -0.254371 -0.427862 0.478668\n H 0.030615 -0.038137 -1.219255\n H -0.187879 1.257053 -0.042578\n H 2.161795 -0.715611 -0.070203\n H 1.945464 0.568749 1.099871\n H 2.079685 2.261971 -0.735630\n H 2.312918 0.978982 -1.909710\n H 4.402044 0.281447 -0.761902\n H 4.176415 1.544888 0.442639\n H 4.234494 3.102090 -1.475933\n H 6.526131 1.304764 -1.457206\n H 6.315474 2.571010 -0.254160\n H 6.532641 3.010535 -3.282211\n H 7.794562 3.353018 -2.083722\n H 6.303890 4.295782 -2.090135"
  },
  {
    "path": "test/qm7/2248.xyz",
    "content": "12\ncharge = 0\n C 0.987143 -0.218007 0.096352\n C 2.304503 -0.018382 0.127048\n C 2.993634 0.863621 -0.893035\n C 3.630410 2.031361 -0.298378\n N 4.127519 2.959284 0.162115\n C 3.143802 -0.632326 1.097347\n C 3.893032 -1.130257 1.894669\n H 0.366084 0.262814 -0.650092\n H 0.503310 -0.864009 0.817355\n H 2.269935 1.204062 -1.637030\n H 3.764303 0.290623 -1.418600\n H 4.547546 -1.569295 2.610459"
  },
  {
    "path": "test/qm7/2249.xyz",
    "content": "18\ncharge = 0\n C 0.972579 0.446305 0.287911\n C 2.385487 -0.025567 0.270825\n C 2.904924 -1.080635 -0.367680\n C 2.118015 -1.983085 -1.281734\n N 2.565850 -1.807454 -2.658845\n C 4.331663 -1.415057 -0.263291\n C 5.089868 -1.274104 0.820389\n H 0.912829 1.494145 -0.023535\n H 0.565424 0.404708 1.304217\n H 0.313387 -0.135180 -0.356284\n H 3.077721 0.581287 0.851230\n H 1.042104 -1.824619 -1.139743\n H 2.319187 -3.023328 -1.002571\n H 2.327819 -0.879989 -2.988172\n H 2.115456 -2.475085 -3.271707\n H 4.764637 -1.842152 -1.165104\n H 4.687825 -0.898474 1.755933\n H 6.140125 -1.540917 0.807953"
  },
  {
    "path": "test/qm7/2250.xyz",
    "content": "16\ncharge = 0\n C 1.053818 0.333983 -0.066807\n C 2.524263 0.186690 0.105166\n C 3.179135 -0.663246 0.910212\n C 2.514557 -1.659907 1.825864\n N 2.707999 -3.013571 1.329832\n C 4.604587 -0.661026 0.924019\n C 5.806955 -0.666938 0.970777\n H 0.784466 0.228158 -1.122646\n H 0.730326 1.336603 0.232817\n H 0.474874 -0.391175 0.503943\n H 3.133690 0.852400 -0.500655\n H 1.463748 -1.377297 1.969116\n H 2.995682 -1.593313 2.806180\n H 2.223917 -3.142988 0.450304\n H 2.344029 -3.692470 1.985784\n H 6.870352 -0.675352 1.002355"
  },
  {
    "path": "test/qm7/2251.xyz",
    "content": "18\ncharge = 0\n C 0.812563 -1.362107 -0.116779\n C 2.115254 -0.876863 -0.653886\n C 3.293601 -1.454200 -0.450254\n C 4.606423 -0.941254 -0.979206\n N 5.539087 -0.552783 0.070220\n C 5.221308 -1.948095 -1.909399\n C 6.474562 -2.376737 -1.866301\n H 0.332225 -0.599699 0.504926\n H 0.939646 -2.263552 0.485714\n H 0.112746 -1.589925 -0.927223\n H 2.081196 0.025990 -1.263908\n H 3.352589 -2.360392 0.154134\n H 4.391629 -0.040970 -1.571971\n H 5.773721 -1.361731 0.636289\n H 5.092001 0.114748 0.686675\n H 4.542271 -2.339762 -2.662909\n H 7.180263 -1.988913 -1.140659\n H 6.837505 -3.112335 -2.574664"
  },
  {
    "path": "test/qm7/2252.xyz",
    "content": "16\ncharge = 0\n C 0.765482 0.169337 0.114903\n C 2.250355 0.270848 0.171932\n C 3.024148 0.740686 -0.798575\n C 4.528107 0.790673 -0.726279\n N 5.198637 -0.096630 -1.679035\n C 5.002882 2.159220 -0.920252\n C 5.362075 3.290653 -1.096783\n H 0.434840 -0.864577 0.256505\n H 0.376013 0.525238 -0.840624\n H 0.301712 0.757679 0.913009\n H 2.724329 -0.066354 1.093636\n H 2.584250 1.095744 -1.729482\n H 4.828484 0.474132 0.280342\n H 5.073488 0.254073 -2.621711\n H 4.763109 -1.011046 -1.637810\n H 5.689988 4.292223 -1.244965"
  },
  {
    "path": "test/qm7/2253.xyz",
    "content": "20\ncharge = 0\n C 1.174254 -0.801459 0.535401\n C 2.430842 -0.034253 0.306034\n C 2.713474 0.662248 -0.787934\n C 3.995425 1.388992 -1.028942\n N 3.791597 2.773688 -1.413016\n C 3.241810 3.561818 -0.335245\n C 5.004344 3.364487 -1.924372\n H 1.384397 -1.864711 0.690513\n H 0.490533 -0.710307 -0.310728\n H 0.656121 -0.452147 1.434287\n H 3.168906 -0.062062 1.107404\n H 1.986182 0.714112 -1.597078\n H 4.526883 0.902735 -1.856124\n H 4.647354 1.298992 -0.138243\n H 2.313447 3.113097 0.021437\n H 3.021835 4.571070 -0.690755\n H 3.932529 3.644835 0.525095\n H 5.371303 2.787779 -2.776690\n H 5.812334 3.412519 -1.170401\n H 4.805131 4.383364 -2.264834"
  },
  {
    "path": "test/qm7/2254.xyz",
    "content": "18\ncharge = 0\n C 3.140102 1.993206 -0.867885\n C 2.864833 0.737529 -0.102401\n C 2.165891 0.731615 1.028344\n C 3.420514 -0.556679 -0.674688\n N 2.902288 -0.903608 -1.988066\n C 4.923135 -0.530236 -0.669202\n C 5.707831 -0.887937 -1.675223\n H 2.732867 2.865736 -0.356294\n H 2.697978 1.955042 -1.868507\n H 4.216030 2.139135 -1.005044\n H 1.759752 1.643731 1.452892\n H 1.977393 -0.189701 1.570202\n H 3.114798 -1.358351 0.010718\n H 3.183698 -0.214297 -2.675569\n H 1.890260 -0.915343 -1.967542\n H 5.364825 -0.184977 0.262931\n H 5.298406 -1.259301 -2.607688\n H 6.786909 -0.844353 -1.583971"
  },
  {
    "path": "test/qm7/2255.xyz",
    "content": "16\ncharge = 0\n C 0.915434 0.244407 0.201197\n C 2.371404 -0.047771 0.010711\n C 2.901618 -1.230241 0.298451\n C 3.189620 1.117654 -0.529977\n N 3.246838 2.276624 0.364169\n C 4.549109 0.740640 -0.906200\n C 5.669645 0.440346 -1.211877\n H 0.378820 -0.640340 0.544146\n H 0.457929 0.580371 -0.735836\n H 0.751621 1.037609 0.937389\n H 2.291193 -2.032907 0.697881\n H 3.954055 -1.431699 0.138534\n H 2.691042 1.464357 -1.446069\n H 3.646942 1.998233 1.252907\n H 2.313592 2.624733 0.544327\n H 6.664548 0.182184 -1.488051"
  },
  {
    "path": "test/qm7/2256.xyz",
    "content": "12\ncharge = 0\n C 1.062815 0.043023 -0.032685\n C 2.555296 0.076732 0.040894\n C 3.243902 0.558748 1.093221\n C 2.613478 1.087031 2.246518\n N 2.121505 1.521571 3.194995\n C 3.263867 -0.435893 -1.078157\n C 3.822126 -0.879574 -2.046703\n H 0.610027 0.455841 0.868099\n H 0.718891 -0.985457 -0.168332\n H 0.718889 0.611690 -0.900313\n H 4.327341 0.557395 1.090322\n H 4.327652 -1.269898 -2.898759"
  },
  {
    "path": "test/qm7/2257.xyz",
    "content": "16\ncharge = 0\n C 0.915404 0.164585 0.134179\n C 2.395043 -0.014612 -0.052221\n C 3.072555 -1.164648 0.075126\n C 2.530974 -2.509117 0.420332\n N 3.057149 -3.504238 -0.505872\n C 3.107389 1.177445 -0.380525\n C 3.663574 2.208767 -0.655831\n H 0.397095 -0.783368 0.269695\n H 0.486041 0.679290 -0.728714\n H 0.716778 0.790661 1.008510\n H 4.145311 -1.144635 -0.095293\n H 1.435158 -2.489280 0.482060\n H 2.891929 -2.776107 1.421983\n H 2.702081 -3.337519 -1.439425\n H 2.767185 -4.434716 -0.233419\n H 4.170733 3.111703 -0.900282"
  },
  {
    "path": "test/qm7/2258.xyz",
    "content": "20\ncharge = 0\n C 1.179887 0.242651 -0.105078\n C 2.627276 -0.202909 0.084490\n C 2.714395 -1.008911 1.347286\n C 3.304053 -0.612881 2.465300\n N 3.104542 -0.994542 -1.046124\n C 2.914001 -0.347570 -2.324406\n C 4.492492 -1.370191 -0.885155\n H 0.822415 0.716557 0.810013\n H 0.542460 -0.619247 -0.319581\n H 1.074397 0.963666 -0.916909\n H 3.253435 0.703323 0.210465\n H 2.210906 -1.973684 1.307438\n H 3.820221 0.340680 2.526067\n H 3.291833 -1.223210 3.361011\n H 1.855809 -0.205357 -2.542307\n H 3.327512 -0.984224 -3.109309\n H 3.417902 0.635067 -2.390181\n H 4.637094 -1.903162 0.054829\n H 5.172670 -0.498119 -0.886873\n H 4.789111 -2.030416 -1.702988"
  },
  {
    "path": "test/qm7/2259.xyz",
    "content": "20\ncharge = 0\n C 1.117337 -0.186358 0.094200\n C 2.644383 -0.105476 0.020080\n C 3.223021 -1.499253 -0.184661\n C 3.054271 0.808009 -1.153935\n N 2.587280 0.311467 -2.438188\n C 3.149827 0.548669 1.276093\n C 4.018810 0.060174 2.150322\n H 0.715898 -0.537655 -0.857786\n H 0.683196 0.795731 0.303422\n H 0.804841 -0.868085 0.888780\n H 2.797123 -1.956427 -1.080516\n H 2.984050 -2.150747 0.659260\n H 4.311336 -1.472391 -0.293473\n H 4.144912 0.948910 -1.108430\n H 2.604064 1.792600 -0.990658\n H 3.193456 -0.419233 -2.787262\n H 2.589207 1.050110 -3.128267\n H 2.733462 1.539338 1.460897\n H 4.471412 -0.918205 2.033818\n H 4.307804 0.628514 3.027024"
  },
  {
    "path": "test/qm7/2260.xyz",
    "content": "18\ncharge = 0\n C 1.051399 0.039794 -0.053606\n C 2.581990 0.000973 -0.071865\n C 3.075903 -1.436384 0.114895\n C 3.075737 0.568361 -1.416454\n N 4.522615 0.598823 -1.491497\n C 3.098549 0.843503 1.008571\n C 3.528234 1.544894 1.884874\n H 0.654937 -0.574038 -0.867012\n H 0.681094 1.059654 -0.175592\n H 0.667122 -0.351487 0.889861\n H 2.648855 -2.074513 -0.663759\n H 2.769079 -1.825865 1.087327\n H 4.161727 -1.480239 0.039189\n H 2.599042 1.550250 -1.561014\n H 2.702490 -0.091911 -2.206322\n H 4.890372 1.264592 -0.821462\n H 4.827293 0.891916 -2.410083\n H 3.901961 2.157967 2.670460"
  },
  {
    "path": "test/qm7/2261.xyz",
    "content": "20\ncharge = 0\n C 1.115413 -0.725400 -0.127282\n C 2.519903 -0.146716 -0.219797\n C 3.033700 -0.184717 -1.651148\n C 2.615959 1.277808 0.378998\n N 1.808637 2.294750 -0.267610\n C 2.356791 1.245040 1.856698\n C 1.618916 2.110298 2.537131\n H 1.098412 -1.760145 -0.477856\n H 0.414295 -0.163709 -0.752414\n H 0.737844 -0.709500 0.897843\n H 3.184851 -0.773610 0.389161\n H 2.391744 0.396517 -2.320446\n H 3.050259 -1.208113 -2.033751\n H 4.048699 0.216193 -1.724596\n H 3.664356 1.586983 0.251758\n H 0.825699 2.052670 -0.225833\n H 2.060968 2.392332 -1.241828\n H 2.837372 0.424344 2.386476\n H 1.143730 2.951076 2.044926\n H 1.488942 2.012999 3.608770"
  },
  {
    "path": "test/qm7/2262.xyz",
    "content": "18\ncharge = 0\n C 1.011279 -0.200262 -0.154936\n C 2.522044 -0.031075 -0.121572\n C 2.949068 1.266892 -0.786921\n C 3.067613 -0.169504 1.321273\n N 4.518991 -0.226964 1.442600\n C 2.553300 0.885970 2.191408\n C 2.127345 1.767602 2.885904\n H 0.642490 -0.195497 -1.183340\n H 0.518862 0.613755 0.383312\n H 0.703021 -1.142120 0.307302\n H 2.971668 -0.867674 -0.673791\n H 2.533051 2.128087 -0.257176\n H 2.594504 1.303877 -1.819611\n H 4.036193 1.376493 -0.811625\n H 2.679664 -1.120069 1.711519\n H 4.927525 0.676511 1.239309\n H 4.893714 -0.891948 0.776081\n H 1.753569 2.540826 3.514564"
  },
  {
    "path": "test/qm7/2263.xyz",
    "content": "22\ncharge = 0\n C 2.264402 -1.785920 -0.381965\n C 3.423020 -0.846421 -0.685094\n C 3.028290 0.207182 -1.708223\n C 3.915935 -0.208652 0.610670\n N 5.048433 0.682498 0.456637\n C 5.236119 1.501396 1.630078\n C 6.265173 -0.017430 0.120106\n H 1.912427 -2.281151 -1.290069\n H 1.418425 -1.236059 0.043188\n H 2.551527 -2.561497 0.333200\n H 4.234993 -1.451097 -1.107072\n H 2.185261 0.801403 -1.339914\n H 2.722669 -0.254688 -2.650616\n H 3.853522 0.892812 -1.906165\n H 4.137652 -1.008546 1.345611\n H 3.090959 0.378126 1.031753\n H 4.330373 2.077454 1.832510\n H 6.055387 2.205259 1.464499\n H 5.475063 0.912020 2.535393\n H 6.154992 -0.554840 -0.822841\n H 6.565232 -0.746742 0.896318\n H 7.079855 0.699972 -0.001023"
  },
  {
    "path": "test/qm7/2264.xyz",
    "content": "18\ncharge = 0\n C 0.911065 0.239407 -0.037397\n C 2.419894 0.027462 0.018697\n C 2.924172 0.211087 1.390023\n C 3.344562 0.324549 2.509972\n N 2.822740 -1.239870 -0.581471\n C 4.249304 -1.303336 -0.809025\n C 2.354833 -2.409813 0.129509\n H 0.668651 1.261031 0.258787\n H 0.382785 -0.433383 0.638977\n H 0.559698 0.068877 -1.056417\n H 2.882439 0.806424 -0.599093\n H 3.714357 0.435075 3.502005\n H 4.570009 -0.439495 -1.396483\n H 4.483544 -2.205245 -1.378915\n H 4.838609 -1.323336 0.122801\n H 1.267571 -2.399643 0.214322\n H 2.781653 -2.500346 1.141923\n H 2.632715 -3.300536 -0.437894"
  },
  {
    "path": "test/qm7/2265.xyz",
    "content": "16\ncharge = 0\n C 0.897058 -0.152910 -0.016876\n C 2.418798 -0.087268 0.049109\n C 2.900406 1.322653 0.441835\n C 2.480543 2.344945 -0.502900\n N 2.144626 3.138005 -1.264762\n C 2.962067 -1.081107 1.028120\n C 3.801683 -2.061365 0.729689\n H 0.501462 0.581182 -0.722301\n H 0.455951 0.047822 0.964146\n H 0.571003 -1.144826 -0.333495\n H 2.828883 -0.315281 -0.940174\n H 3.991549 1.342262 0.507762\n H 2.513805 1.588844 1.431446\n H 2.615057 -0.969989 2.055508\n H 4.165765 -2.207216 -0.282831\n H 4.152732 -2.756849 1.483003"
  },
  {
    "path": "test/qm7/2266.xyz",
    "content": "14\ncharge = 0\n C 1.045864 -0.010613 -0.090316\n C 2.571816 0.046965 -0.043842\n C 3.039306 1.498572 0.175580\n C 4.479474 1.664493 0.070168\n N 5.616329 1.798085 -0.032341\n C 3.104712 -0.834677 0.986034\n C 3.530239 -1.551264 1.849048\n H 0.664180 0.615995 -0.899657\n H 0.617478 0.337816 0.851897\n H 0.707820 -1.033576 -0.256386\n H 2.965938 -0.286835 -1.010401\n H 2.717245 1.844268 1.161847\n H 2.566384 2.145518 -0.569092\n H 3.919616 -2.188146 2.607960"
  },
  {
    "path": "test/qm7/2267.xyz",
    "content": "20\ncharge = 0\n C 1.171047 -0.217185 -0.468182\n C 2.615996 -0.195771 0.026158\n C 2.726684 0.618601 1.316833\n C 4.149427 0.827415 1.799252\n N 4.159608 1.594406 3.035936\n C 3.116802 -1.593313 0.219743\n C 4.109422 -2.159005 -0.452462\n H 0.799989 0.798401 -0.629581\n H 0.517121 -0.697585 0.265898\n H 1.082548 -0.768381 -1.406580\n H 3.237967 0.283068 -0.740919\n H 2.152156 0.131721 2.113179\n H 2.256395 1.596652 1.152932\n H 4.736916 1.287296 0.986843\n H 4.609924 -0.144413 1.999500\n H 3.803433 2.529173 2.874457\n H 5.103782 1.697248 3.385593\n H 2.593230 -2.174951 0.979523\n H 4.656943 -1.615279 -1.216757\n H 4.411310 -3.183597 -0.267453"
  },
  {
    "path": "test/qm7/2268.xyz",
    "content": "18\ncharge = 0\n C 1.399712 0.441029 -0.879361\n C 2.500862 -0.096918 0.036922\n C 2.067953 -0.181141 1.508148\n C 0.894608 -1.104449 1.779153\n N 0.620268 -1.144258 3.208736\n C 3.009540 -1.375219 -0.451040\n C 3.427828 -2.425382 -0.858052\n H 1.029848 1.396959 -0.500657\n H 0.560565 -0.253369 -0.942116\n H 1.780178 0.593862 -1.890394\n H 3.338575 0.610241 -0.003106\n H 1.815453 0.824418 1.858435\n H 2.926276 -0.515689 2.101234\n H 1.104262 -2.090232 1.337328\n H -0.000241 -0.718168 1.282385\n H 1.396237 -1.571207 3.701188\n H -0.194213 -1.714144 3.399286\n H 3.800689 -3.354034 -1.219990"
  },
  {
    "path": "test/qm7/2269.xyz",
    "content": "16\ncharge = 0\n C 0.950744 -0.063733 -0.081518\n C 2.401484 -0.048836 -0.082933\n C 3.605285 -0.043417 -0.078654\n C 5.073858 -0.006006 -0.093811\n N 5.629688 0.852781 -1.142832\n C 5.592667 0.435071 1.247085\n C 6.318747 -0.321190 2.053442\n H 0.548292 0.694710 -0.757881\n H 0.558256 0.136898 0.918627\n H 0.568446 -1.035938 -0.402649\n H 5.442677 -1.020943 -0.278550\n H 5.308841 1.804216 -0.996180\n H 5.252527 0.566562 -2.039687\n H 5.322566 1.447727 1.540260\n H 6.592969 -1.336188 1.783784\n H 6.665672 0.044374 3.012787"
  },
  {
    "path": "test/qm7/2270.xyz",
    "content": "14\ncharge = 0\n C 0.864773 -0.016578 0.029931\n C 2.314878 -0.017648 0.049992\n C 3.517027 -0.031924 0.069120\n C 4.986596 0.006369 0.100449\n N 5.549510 1.082079 0.917038\n C 5.526822 -1.283846 0.534653\n C 5.965582 -2.340240 0.893226\n H 0.470854 -0.984561 0.349359\n H 0.486359 0.186351 -0.974907\n H 0.463978 0.747171 0.701062\n H 5.338044 0.172655 -0.926345\n H 5.277424 0.939871 1.883293\n H 5.138772 1.961104 0.623163\n H 6.357972 -3.277204 1.210667"
  },
  {
    "path": "test/qm7/2271.xyz",
    "content": "18\ncharge = 0\n C 0.954700 0.115140 0.064368\n C 2.404944 0.080467 0.080488\n C 3.606428 0.046490 0.099241\n C 5.062729 0.010133 0.091456\n N 5.648994 -0.039544 1.419382\n C 7.074907 -0.241622 1.333537\n C 5.327866 1.132464 2.199859\n H 0.586403 0.799849 -0.703826\n H 0.562211 0.451856 1.027336\n H 0.538287 -0.874743 -0.138619\n H 5.436747 0.881167 -0.483628\n H 5.391017 -0.881450 -0.453736\n H 7.290431 -1.166534 0.792977\n H 7.493887 -0.330621 2.338011\n H 7.598522 0.586415 0.819390\n H 4.245029 1.243566 2.270925\n H 5.742781 2.061304 1.765195\n H 5.731038 1.020866 3.208652"
  },
  {
    "path": "test/qm7/2272.xyz",
    "content": "22\ncharge = 0\n C 2.993243 -0.329534 1.360785\n C 2.473296 -0.161523 -0.056303\n C 2.957430 1.094914 -0.792872\n C 2.411932 1.068337 -2.222215\n N 2.468000 2.260481 -0.051475\n C 4.487071 1.209875 -0.803249\n C 5.243994 0.054803 -1.436512\n H 2.496110 -1.166199 1.857358\n H 2.814150 0.573609 1.946622\n H 4.066823 -0.532742 1.378158\n H 1.376769 -0.124186 -0.037417\n H 2.726185 -1.041112 -0.656796\n H 1.317920 1.053827 -2.209175\n H 2.745071 0.189077 -2.779834\n H 2.729178 1.959462 -2.772413\n H 1.455301 2.300128 -0.097005\n H 2.811206 3.112682 -0.481172\n H 4.819139 1.350915 0.228944\n H 4.745488 2.137590 -1.329797\n H 5.050524 -0.889617 -0.921767\n H 6.320602 0.234114 -1.390194\n H 4.983159 -0.080512 -2.488562"
  },
  {
    "path": "test/qm7/2273.xyz",
    "content": "20\ncharge = 0\n C 2.836311 -0.167163 -1.436929\n C 2.423232 0.044222 0.008048\n C 2.958662 -1.002533 1.003123\n C 2.456691 -0.638633 2.407350\n N 2.499364 -2.319737 0.579015\n C 4.463435 -0.961978 1.021248\n C 5.280820 -1.910483 0.588133\n H 2.386334 0.592951 -2.079973\n H 2.523361 -1.149597 -1.793291\n H 3.920631 -0.107458 -1.550647\n H 1.328315 0.040743 0.086379\n H 2.744854 1.033556 0.350262\n H 1.362905 -0.629938 2.426314\n H 2.807291 0.349537 2.719201\n H 2.807726 -1.368393 3.141722\n H 1.486182 -2.334221 0.552592\n H 2.787171 -3.019944 1.253470\n H 4.882624 -0.050323 1.443769\n H 4.899142 -2.821926 0.142335\n H 6.356562 -1.793393 0.651669"
  },
  {
    "path": "test/qm7/2274.xyz",
    "content": "18\ncharge = 0\n C 2.885049 1.272885 -0.820239\n C 2.436097 0.024280 -0.086455\n C 2.962492 -1.297439 -0.676647\n C 2.506534 -2.464119 0.211756\n N 2.477201 -1.413883 -2.054599\n C 4.428666 -1.288216 -0.709591\n C 5.628957 -1.310385 -0.712691\n H 2.431552 2.162306 -0.376937\n H 2.602532 1.226583 -1.872676\n H 3.970109 1.386269 -0.769523\n H 1.341202 -0.042745 -0.092807\n H 2.737335 0.071088 0.964134\n H 1.413800 -2.480316 0.261123\n H 2.896535 -2.369028 1.227467\n H 2.850869 -3.414968 -0.199929\n H 1.474720 -1.568336 -2.041175\n H 2.900102 -2.216009 -2.505981\n H 6.693160 -1.322065 -0.721819"
  },
  {
    "path": "test/qm7/2275.xyz",
    "content": "22\ncharge = 0\n C 3.912679 0.031979 -1.529640\n C 2.984271 -0.774215 -0.639276\n C 3.363438 -0.745624 0.839331\n C 2.312374 -1.469712 1.681295\n N 4.735857 -1.201545 1.051771\n C 5.296557 -0.770556 2.307136\n C 4.957787 -2.610269 0.833269\n H 3.595204 -0.011384 -2.574184\n H 4.936663 -0.338852 -1.464059\n H 3.926610 1.083938 -1.229710\n H 2.937250 -1.812377 -0.987488\n H 1.961470 -0.391795 -0.724187\n H 3.366977 0.308725 1.144439\n H 2.189699 -2.507497 1.359941\n H 1.341564 -0.978380 1.581937\n H 2.573456 -1.472572 2.742136\n H 5.172630 0.309171 2.420318\n H 6.367977 -0.989010 2.322920\n H 4.850190 -1.259465 3.192081\n H 4.576438 -2.914967 -0.142889\n H 4.495413 -3.258549 1.597854\n H 6.032605 -2.809965 0.842516"
  },
  {
    "path": "test/qm7/2276.xyz",
    "content": "20\ncharge = 0\n C 1.699545 -0.994391 -0.860563\n C 2.514116 -0.186003 0.143892\n C 3.081707 -1.004687 1.272037\n C 2.077893 -1.686715 2.159466\n N 1.146054 -0.717310 2.729576\n C 4.402627 -1.095561 1.444797\n C 5.167206 -1.832396 2.493572\n H 1.368733 -0.359947 -1.686232\n H 0.805087 -1.420297 -0.400981\n H 2.288999 -1.813763 -1.280843\n H 1.870591 0.593530 0.563890\n H 3.336511 0.317261 -0.372351\n H 2.590313 -2.298064 2.911281\n H 1.489105 -2.382010 1.550144\n H 1.634963 -0.099529 3.366375\n H 0.426176 -1.188152 3.262728\n H 5.025123 -0.565586 0.724571\n H 4.534332 -2.277985 3.260791\n H 5.876311 -1.163056 2.991114\n H 5.763018 -2.636149 2.047646"
  },
  {
    "path": "test/qm7/2277.xyz",
    "content": "20\ncharge = 0\n C 3.031310 0.558402 1.131292\n C 2.630338 0.451227 -0.329462\n C 3.181614 -0.792438 -1.031668\n C 2.518841 -0.995427 -2.397871\n N 1.089239 -1.229781 -2.262687\n C 4.666267 -0.716952 -1.193862\n C 5.547735 -1.560319 -0.675123\n H 2.623564 1.464254 1.586091\n H 4.117291 0.582067 1.251307\n H 2.656086 -0.295123 1.703813\n H 2.974945 1.338707 -0.875420\n H 1.541676 0.433149 -0.423825\n H 2.949787 -1.671710 -0.413615\n H 3.049607 -1.801091 -2.926382\n H 2.656939 -0.085034 -2.992452\n H 0.918799 -2.145655 -1.864823\n H 0.636714 -1.213337 -3.167282\n H 5.028213 0.117350 -1.796152\n H 5.233939 -2.401600 -0.064247\n H 6.613036 -1.442109 -0.837830"
  },
  {
    "path": "test/qm7/2278.xyz",
    "content": "18\ncharge = 0\n C 2.907045 -1.234974 0.218988\n C 2.589290 0.248664 0.193838\n C 3.122737 0.969314 -1.048968\n C 2.584083 2.403768 -1.155748\n N 1.143817 2.396898 -1.346774\n C 4.579228 0.977775 -1.085063\n C 5.780296 1.006042 -1.096034\n H 2.514435 -1.704031 1.123970\n H 3.984954 -1.411750 0.189848\n H 2.461693 -1.747872 -0.638549\n H 3.009402 0.737334 1.079470\n H 1.509154 0.411616 0.218954\n H 2.773292 0.420348 -1.935748\n H 3.137014 2.926874 -1.947813\n H 2.806305 2.923603 -0.219133\n H 0.909917 2.145916 -2.299477\n H 0.754318 3.314435 -1.177651\n H 6.844191 1.025499 -1.109858"
  },
  {
    "path": "test/qm7/2279.xyz",
    "content": "22\ncharge = 0\n C 1.056040 1.440568 0.726153\n C 2.480160 0.988401 0.448383\n C 3.475524 1.499504 1.477435\n C 4.916876 1.032276 1.263227\n N 5.502904 1.429591 -0.011756\n C 5.816738 1.511995 2.397664\n C 7.203918 0.894989 2.382120\n H 0.360225 1.063823 -0.027208\n H 0.983168 2.531890 0.729084\n H 0.712456 1.086810 1.702211\n H 2.774360 1.327025 -0.551267\n H 2.518741 -0.107576 0.423699\n H 3.147746 1.182921 2.475576\n H 3.459944 2.598499 1.487367\n H 4.920394 -0.066755 1.274549\n H 5.441925 2.436477 -0.122966\n H 5.002392 1.015894 -0.787511\n H 5.322532 1.298499 3.351380\n H 5.894353 2.605676 2.336132\n H 7.150827 -0.188289 2.525136\n H 7.829168 1.303930 3.179351\n H 7.696410 1.078943 1.426242"
  },
  {
    "path": "test/qm7/2280.xyz",
    "content": "20\ncharge = 0\n C 1.202121 -0.258176 0.932628\n C 2.596469 -0.650984 0.473342\n C 3.232187 0.389803 -0.435244\n C 4.663222 0.060002 -0.852935\n N 4.831877 -1.194410 -1.582178\n C 5.327766 1.137492 -1.660649\n C 4.810771 2.304947 -2.017447\n H 0.762559 -1.021163 1.579195\n H 0.531472 -0.118732 0.080086\n H 1.220978 0.681153 1.492215\n H 2.543216 -1.614484 -0.045481\n H 3.239242 -0.808534 1.348026\n H 3.227876 1.355935 0.083003\n H 2.615965 0.517354 -1.334506\n H 5.258151 -0.049648 0.066595\n H 4.293231 -1.172488 -2.441073\n H 4.498359 -1.977215 -1.034542\n H 6.333650 0.878201 -1.982997\n H 3.808935 2.609383 -1.735844\n H 5.383351 3.008874 -2.610403"
  },
  {
    "path": "test/qm7/2281.xyz",
    "content": "18\ncharge = 0\n C 1.014033 -0.142246 0.331503\n C 2.512465 0.108465 0.294885\n C 3.091159 -0.031803 -1.102065\n C 4.609393 0.204114 -1.204849\n N 5.068228 1.538229 -0.831322\n C 5.346829 -0.797740 -0.437441\n C 5.928277 -1.632083 0.200177\n H 0.615729 -0.034048 1.342843\n H 0.774988 -1.152183 -0.012973\n H 0.477827 0.560240 -0.313122\n H 3.021882 -0.590833 0.965838\n H 2.719996 1.113201 0.679268\n H 2.601870 0.680340 -1.778531\n H 2.870086 -1.031731 -1.491964\n H 4.885051 0.061327 -2.257390\n H 4.954410 1.685162 0.163948\n H 4.512321 2.237816 -1.309367\n H 6.456357 -2.367837 0.759161"
  },
  {
    "path": "test/qm7/2282.xyz",
    "content": "22\ncharge = 0\n C 0.994021 1.209075 3.190203\n C 2.490261 0.955691 3.122383\n C 2.875830 -0.003098 2.006969\n C 4.370503 -0.261159 1.902929\n N 4.966358 -0.817599 3.103043\n C 4.502516 -2.155082 3.384837\n C 6.407037 -0.780039 3.031666\n H 0.740880 1.903602 3.994681\n H 0.443915 0.280736 3.370127\n H 0.619572 1.634818 2.254520\n H 2.850095 0.559262 4.076106\n H 3.019367 1.904800 2.975131\n H 2.542706 0.401251 1.043948\n H 2.333587 -0.947595 2.129613\n H 4.874529 0.690734 1.703063\n H 4.568382 -0.910816 1.027136\n H 3.423283 -2.166198 3.544807\n H 4.976157 -2.522086 4.298057\n H 4.735219 -2.867382 2.570413\n H 6.747119 0.247182 2.881651\n H 6.813726 -1.397646 2.208588\n H 6.835818 -1.145833 3.967727"
  },
  {
    "path": "test/qm7/2283.xyz",
    "content": "11\ncharge = 0\n C 0.992786 0.174166 -0.204149\n C 2.300383 0.031101 -0.006568\n C 2.969253 0.314962 1.318755\n C 3.508653 -0.883748 1.947750\n N 3.923870 -1.828740 2.451812\n C 3.154358 -0.385899 -1.074382\n N 3.865630 -0.704408 -1.921903\n H 0.341209 0.492551 0.600904\n H 0.545629 -0.024249 -1.169615\n H 2.246147 0.770387 1.998881\n H 3.788083 1.028266 1.181624"
  },
  {
    "path": "test/qm7/2284.xyz",
    "content": "15\ncharge = 0\n C 1.185899 -0.313283 0.213895\n C 2.494229 -0.098647 0.059107\n C 3.081844 1.149985 -0.354614\n C 4.404057 1.321294 -0.497387\n N 5.007434 2.492102 -0.888761\n C 6.359974 2.703563 -1.046265\n N 7.334829 1.913533 -0.879054\n H 0.805182 -1.276646 0.528041\n H 0.458144 0.470468 0.030222\n H 3.187727 -0.914568 0.254769\n H 2.406701 1.979762 -0.555711\n H 5.082625 0.499396 -0.298897\n H 4.406988 3.276811 -1.080940\n H 6.570632 3.725489 -1.365459\n H 7.049814 0.982641 -0.581947"
  },
  {
    "path": "test/qm7/2285.xyz",
    "content": "15\ncharge = 0\n C 1.310567 -0.022515 0.396606\n C 2.531989 -0.117515 -0.116351\n C 3.061286 0.755135 -1.175542\n C 2.322120 1.134088 -2.225308\n N 4.392171 1.126542 -0.980078\n C 5.370531 1.352035 -1.927348\n N 5.329301 1.262512 -3.187977\n H 0.967190 -0.710660 1.159555\n H 0.620718 0.748129 0.070485\n H 3.218296 -0.871993 0.264086\n H 1.325825 0.732302 -2.344596\n H 2.672624 1.845968 -2.959497\n H 4.714185 1.110113 -0.027134\n H 6.313563 1.638199 -1.456423\n H 4.413526 0.966249 -3.518858"
  },
  {
    "path": "test/qm7/2286.xyz",
    "content": "11\ncharge = 0\n C 1.501572 0.856256 0.513225\n C 2.336939 0.033003 -0.094249\n C 3.108319 -1.038811 0.647334\n C 2.750502 -2.376252 0.164375\n N 2.435753 -3.412078 -0.217985\n C 4.554152 -0.823608 0.532575\n N 5.680356 -0.618730 0.443892\n H 0.963390 1.613274 -0.043765\n H 1.322590 0.808329 1.582338\n H 2.514525 0.082609 -1.163150\n H 2.851692 -0.993192 1.712101"
  },
  {
    "path": "test/qm7/2287.xyz",
    "content": "17\ncharge = 0\n C 2.137187 3.384729 -0.640774\n C 2.643250 2.297562 -0.073278\n C 3.071969 1.070402 -0.808358\n C 4.557885 0.776039 -0.635384\n N 5.349745 1.867103 -1.135675\n C 6.711868 1.831557 -1.173508\n N 7.497241 0.860134 -0.935707\n H 1.848281 4.249611 -0.054931\n H 1.979327 3.441119 -1.713847\n H 2.782414 2.280872 1.007024\n H 2.842006 1.173497 -1.872929\n H 2.514411 0.204274 -0.436133\n H 4.808591 -0.135484 -1.188314\n H 4.777850 0.577286 0.424634\n H 4.911102 2.774129 -1.131930\n H 7.148181 2.785317 -1.478761\n H 6.991192 0.022762 -0.651431"
  },
  {
    "path": "test/qm7/2288.xyz",
    "content": "9\ncharge = 0\n C 0.919662 0.043154 -0.067410\n C 2.114677 0.082277 -0.073220\n C 3.576028 0.115266 -0.078108\n C 4.106484 0.576613 -1.368889\n N 4.524137 0.910519 -2.383890\n C 4.106370 0.931967 1.022843\n N 4.523944 1.546554 1.896955\n H -0.145350 0.013044 -0.062779\n H 3.953048 -0.906404 0.073699"
  },
  {
    "path": "test/qm7/2289.xyz",
    "content": "17\ncharge = 0\n C 1.021888 0.113269 -0.402546\n C 2.455100 -0.061727 -0.003647\n C 2.894327 -0.364446 1.223776\n C 1.989664 -0.574009 2.391805\n N 4.263539 -0.499136 1.460912\n C 4.886414 -0.801823 2.639216\n N 6.132961 -0.924908 2.857102\n H 0.951914 0.356475 -1.463367\n H 0.529589 0.924866 0.142628\n H 0.427621 -0.792311 -0.244329\n H 3.199385 0.070354 -0.785677\n H 0.952023 -0.444782 2.092237\n H 2.201592 0.137846 3.195112\n H 2.099465 -1.579906 2.807824\n H 4.863634 -0.354758 0.662680\n H 4.203740 -0.949508 3.473745\n H 6.684355 -0.767177 2.012618"
  },
  {
    "path": "test/qm7/2290.xyz",
    "content": "11\ncharge = 0\n C 1.018966 0.006775 0.177382\n C 2.499783 -0.037799 0.089844\n C 3.185045 -0.564324 -0.940847\n C 2.505648 -1.136416 -2.059505\n N 1.926643 -1.589143 -2.945494\n C 4.612742 -0.574323 -0.958364\n N 5.763651 -0.577515 -0.963194\n H 0.689638 0.478458 1.101139\n H 0.596649 -1.001414 0.129187\n H 0.596553 0.558827 -0.667555\n H 3.085833 0.377433 0.903507"
  },
  {
    "path": "test/qm7/2291.xyz",
    "content": "19\ncharge = 0\n C 0.979647 0.260743 0.747776\n C 2.413376 0.151449 0.349892\n C 2.917747 -0.414519 -0.745935\n C 2.089658 -1.060104 -1.820388\n N 2.003206 -0.185165 -2.988261\n C 4.395825 -0.437110 -1.027245\n N 5.171777 0.419542 -0.147683\n H 0.705572 1.307315 0.916758\n H 0.799518 -0.259481 1.694562\n H 0.291522 -0.147554 0.006815\n H 3.130706 0.577043 1.047903\n H 1.113710 -1.361325 -1.419582\n H 2.589938 -1.981474 -2.141950\n H 1.487588 0.653667 -2.751169\n H 1.505162 -0.642708 -3.741898\n H 4.523499 -0.210623 -2.096725\n H 4.752008 -1.467137 -0.891545\n H 4.975207 1.392715 -0.350650\n H 6.160722 0.277826 -0.306474"
  },
  {
    "path": "test/qm7/2292.xyz",
    "content": "19\ncharge = 0\n C 1.663765 0.181139 -1.015767\n C 2.660119 -0.006068 0.078923\n C 3.964519 0.247204 0.029982\n C 4.740188 0.799095 -1.135441\n N 6.094571 0.261675 -1.095674\n C 4.698849 2.334952 -1.136854\n N 5.323027 2.856756 0.069653\n H 0.914701 0.930367 -0.738314\n H 1.117564 -0.748213 -1.205050\n H 2.120997 0.501405 -1.952601\n H 2.260737 -0.402639 1.009965\n H 4.561129 0.040200 0.915164\n H 4.275738 0.458376 -2.066373\n H 6.610165 0.773577 -0.384889\n H 6.563541 0.448095 -1.974382\n H 3.659179 2.667981 -1.277597\n H 5.274033 2.692577 -1.997617\n H 4.711557 2.724175 0.866308\n H 5.497632 3.849146 -0.011125"
  },
  {
    "path": "test/qm7/2293.xyz",
    "content": "17\ncharge = 0\n C 0.948870 -1.095982 0.282841\n C 2.345410 -0.979064 -0.220581\n C 2.795662 -0.020756 -1.021633\n C 4.206930 0.070675 -1.506927\n N 4.298763 0.035355 -2.947911\n C 4.850379 1.017763 -3.711129\n N 4.961257 1.093200 -4.974992\n H 0.505915 -2.054474 -0.005293\n H 0.315323 -0.295444 -0.102948\n H 0.922062 -1.056489 1.376386\n H 3.045535 -1.746441 0.109797\n H 2.116993 0.753584 -1.376232\n H 4.803036 -0.732074 -1.055456\n H 4.657184 1.015217 -1.184060\n H 3.878492 -0.749958 -3.418472\n H 5.246036 1.840980 -3.109936\n H 4.564143 0.276307 -5.440172"
  },
  {
    "path": "test/qm7/2294.xyz",
    "content": "19\ncharge = 0\n C 3.360546 1.949289 1.013945\n C 2.957640 0.564736 0.607985\n C 2.262126 -0.228562 1.418645\n C 3.376789 0.084314 -0.767324\n N 2.995239 0.964901 -1.864210\n C 4.881253 -0.158083 -0.846421\n N 5.290523 -1.179390 0.097684\n H 3.048849 2.165966 2.036165\n H 2.910740 2.702124 0.359419\n H 4.445148 2.087500 0.952639\n H 1.958104 0.091808 2.410055\n H 1.974508 -1.228909 1.112711\n H 2.894642 -0.882947 -0.939210\n H 3.477802 1.853658 -1.799899\n H 2.002370 1.161396 -1.831806\n H 5.401847 0.807796 -0.721200\n H 5.099075 -0.502817 -1.860341\n H 5.053751 -0.907204 1.044394\n H 6.289947 -1.328564 0.059749"
  },
  {
    "path": "test/qm7/2295.xyz",
    "content": "17\ncharge = 0\n C 2.898046 -2.595037 1.038756\n C 2.732209 -1.846852 -0.244324\n C 2.016209 -2.305363 -1.265721\n C 3.427976 -0.513356 -0.337069\n N 4.865081 -0.609257 -0.231861\n C 5.584924 -0.204080 0.851387\n N 6.823321 -0.346973 1.097210\n H 2.398954 -3.563721 1.004854\n H 2.482780 -2.023298 1.875871\n H 3.955276 -2.757935 1.266668\n H 1.503634 -3.259942 -1.218638\n H 1.912835 -1.735185 -2.183124\n H 3.091273 0.137111 0.477542\n H 3.149868 -0.020046 -1.273828\n H 5.339602 -1.162326 -0.928049\n H 4.972944 0.330567 1.583068\n H 7.301577 -0.858128 0.354559"
  },
  {
    "path": "test/qm7/2296.xyz",
    "content": "11\ncharge = 0\n C 0.970488 -0.172927 -0.148885\n C 2.454984 -0.106067 -0.017483\n C 3.120378 0.422556 1.022504\n C 2.458018 0.990455 2.139936\n N 1.937653 1.456740 3.056481\n C 3.218851 -0.653361 -1.093720\n N 3.802587 -1.103341 -1.978742\n H 0.481137 0.268186 0.718466\n H 0.648538 -1.212155 -0.253257\n H 0.648509 0.354782 -1.050209\n H 4.203946 0.432310 1.041911"
  },
  {
    "path": "test/qm7/2297.xyz",
    "content": "17\ncharge = 0\n C 0.809202 0.181218 0.191112\n C 2.259819 -0.178164 0.233599\n C 2.625944 -1.266995 1.190786\n C 3.132792 0.460249 -0.551166\n N 4.497430 0.236407 -0.618823\n C 5.385471 0.898297 -1.430857\n N 5.195152 1.825436 -2.274533\n H 0.454712 0.512259 1.173965\n H 0.195453 -0.683309 -0.086650\n H 0.609289 0.979850 -0.525167\n H 2.083186 -2.188423 0.953420\n H 2.343798 -0.993402 2.213287\n H 3.689240 -1.513038 1.204111\n H 2.776851 1.238115 -1.215747\n H 4.885988 -0.473230 -0.023300\n H 6.404576 0.532452 -1.291328\n H 4.218995 2.105487 -2.341500"
  },
  {
    "path": "test/qm7/2298.xyz",
    "content": "19\ncharge = 0\n C 0.912421 0.224937 0.068266\n C 2.440767 0.184380 0.077830\n C 3.003348 1.351669 -0.733656\n C 2.942874 0.274104 1.513060\n N 2.922714 -1.089274 -0.455136\n C 2.692948 -1.556554 -1.710742\n N 3.074904 -2.646694 -2.245599\n H 0.551541 1.165401 0.491787\n H 0.503544 -0.600122 0.655500\n H 0.518563 0.144743 -0.947190\n H 2.665490 2.304517 -0.318918\n H 2.675713 1.307223 -1.774514\n H 4.095293 1.335329 -0.722057\n H 2.615489 1.208229 1.971929\n H 4.035480 0.246449 1.545586\n H 2.553396 -0.552198 2.114013\n H 3.470311 -1.668524 0.159930\n H 2.093571 -0.878896 -2.322003\n H 3.626722 -3.208319 -1.595185"
  },
  {
    "path": "test/qm7/2299.xyz",
    "content": "13\ncharge = 0\n C 0.920421 -0.082063 -0.001373\n C 2.458886 -0.104211 0.002568\n C 2.992945 -1.524449 0.257818\n C 2.953175 0.372572 -1.296509\n N 3.315813 0.706844 -2.333921\n C 2.953255 0.795053 1.054318\n N 3.315669 1.469875 1.910322\n H 0.552790 -0.744760 -0.785409\n H 0.544672 0.924398 -0.182283\n H 0.552847 -0.430211 0.964401\n H 2.631323 -2.191245 -0.525536\n H 2.631307 -1.876803 1.224306\n H 4.082306 -1.537589 0.260188"
  },
  {
    "path": "test/qm7/2300.xyz",
    "content": "21\ncharge = 0\n C 0.971881 -0.004127 -0.141397\n C 2.494562 0.017109 -0.072160\n C 2.990011 1.455724 -0.199930\n C 2.962831 -0.590959 1.255927\n N 2.563103 0.212065 2.408029\n C 3.042073 -0.831210 -1.226564\n N 4.495498 -0.803293 -1.321215\n H 0.549249 0.494520 0.732404\n H 0.595617 -1.032054 -0.159261\n H 0.609571 0.500880 -1.041570\n H 2.519952 2.093037 0.552473\n H 2.736545 1.868749 -1.181489\n H 4.074297 1.521316 -0.070535\n H 4.045259 -0.759711 1.191650\n H 2.491737 -1.574721 1.358922\n H 3.195240 0.992887 2.532182\n H 2.621515 -0.339171 3.254037\n H 2.540857 -0.505294 -2.152478\n H 2.739360 -1.871173 -1.060705\n H 4.811299 0.073314 -1.716442\n H 4.823814 -1.535356 -1.936987"
  },
  {
    "path": "test/qm7/2301.xyz",
    "content": "21\ncharge = 0\n C 1.706284 -0.928359 0.121614\n C 2.485886 0.266326 -0.412993\n C 1.571609 1.190420 -1.205488\n C 3.244692 1.039466 0.684387\n N 2.418262 1.666937 1.705166\n C 4.287164 0.189395 1.402711\n N 5.224029 -0.431859 0.480151\n H 1.209145 -1.460852 -0.692927\n H 0.925075 -0.614229 0.821317\n H 2.346198 -1.647101 0.640461\n H 3.250786 -0.103398 -1.106681\n H 2.119525 2.049788 -1.602097\n H 1.119140 0.665210 -2.050449\n H 0.751841 1.568613 -0.586570\n H 3.791579 1.843153 0.177330\n H 1.853020 0.977787 2.187043\n H 1.785537 2.344292 1.300273\n H 3.768674 -0.529746 2.059008\n H 4.843518 0.857593 2.063314\n H 4.810178 -1.234468 0.022689\n H 6.037561 -0.768669 0.977733"
  },
  {
    "path": "test/qm7/2302.xyz",
    "content": "19\ncharge = 0\n C 0.862351 -0.197967 -0.139477\n C 2.369386 -0.010512 -0.243919\n C 2.748329 0.657447 -1.557225\n C 2.922459 0.793418 0.926119\n N 2.750289 0.105733 2.179800\n C 3.053661 0.670084 3.383162\n N 3.390011 1.866997 3.648311\n H 0.490098 -0.824176 -0.953632\n H 0.352759 0.768485 -0.202011\n H 0.571959 -0.662365 0.804839\n H 2.847376 -1.000411 -0.219342\n H 2.312401 1.659158 -1.622517\n H 2.379591 0.081803 -2.409017\n H 3.831666 0.755977 -1.661364\n H 2.395093 1.754726 0.975025\n H 3.983389 1.023144 0.747837\n H 2.710155 -0.898814 2.148628\n H 2.959574 -0.035158 4.212299\n H 3.458964 2.438232 2.807605"
  },
  {
    "path": "test/qm7/2303.xyz",
    "content": "13\ncharge = 0\n C 1.067192 -0.015439 0.068609\n C 2.593099 0.008695 0.003013\n C 3.075490 0.343633 -1.420099\n C 4.511154 0.194988 -1.592785\n N 5.643425 0.054438 -1.727950\n C 3.130325 0.962720 0.969331\n N 3.523084 1.729855 1.729566\n H 0.677821 -0.774434 -0.612411\n H 0.650955 0.953489 -0.213323\n H 0.728997 -0.249905 1.077839\n H 2.983306 -0.977277 0.275214\n H 2.789016 1.365878 -1.681592\n H 2.574327 -0.325953 -2.124612"
  },
  {
    "path": "test/qm7/2304.xyz",
    "content": "17\ncharge = 0\n C 0.999333 -0.015463 -0.003011\n C 2.448655 0.028398 -0.059926\n C 3.651372 0.057395 -0.110142\n C 5.111965 0.134668 -0.171594\n N 5.627323 0.748604 -1.394860\n C 5.676266 0.900322 1.038111\n N 7.118727 0.933000 1.111837\n H 0.557944 0.397068 -0.913927\n H 0.621128 0.562831 0.843719\n H 0.642105 -1.042619 0.106045\n H 5.517330 -0.884035 -0.131985\n H 5.159165 1.636699 -1.542673\n H 5.401565 0.171670 -2.195881\n H 5.271862 0.466140 1.955393\n H 5.297508 1.928107 0.989011\n H 7.484761 1.169535 0.195583\n H 7.481490 0.015672 1.342320"
  },
  {
    "path": "test/qm7/2305.xyz",
    "content": "15\ncharge = 0\n C 0.896348 0.022111 0.002255\n C 2.346059 0.057673 -0.016697\n C 3.547340 0.081310 -0.036436\n C 5.000016 0.115284 -0.056639\n N 5.505406 1.263934 0.668782\n C 6.832711 1.528178 0.799310\n N 7.409051 2.487642 1.401023\n H 0.492790 0.913419 0.488724\n H 0.532261 -0.852099 0.547202\n H 0.492779 -0.017863 -1.012309\n H 5.340992 0.139397 -1.099915\n H 5.383922 -0.815273 0.381508\n H 4.831730 1.881814 1.087891\n H 7.460935 0.784418 0.300480\n H 6.735369 3.122546 1.831022"
  },
  {
    "path": "test/qm7/2306.xyz",
    "content": "17\ncharge = 0\n C 1.920965 1.243337 0.303255\n C 2.874160 0.072494 0.086869\n C 3.148941 -0.196827 -1.354843\n C 4.359640 -0.140642 -1.906772\n N 4.638125 -0.379321 -3.240192\n C 5.874600 -0.326219 -3.836656\n N 7.012331 -0.059490 -3.345578\n H 1.714453 1.392297 1.365786\n H 0.965797 1.070463 -0.199951\n H 2.342418 2.168823 -0.095706\n H 2.443070 -0.823500 0.550835\n H 3.818515 0.261028 0.607406\n H 2.291077 -0.440838 -1.981156\n H 5.224577 0.104899 -1.300492\n H 3.862534 -0.615432 -3.835819\n H 5.815751 -0.557874 -4.901690\n H 6.976936 0.144602 -2.349075"
  },
  {
    "path": "test/qm7/2307.xyz",
    "content": "17\ncharge = 0\n C 2.213607 -0.726627 -1.168684\n C 2.312183 -0.122581 0.229489\n C 2.871036 -1.063697 1.259542\n C 2.132619 -1.508376 2.280366\n N 4.194968 -1.424600 1.022905\n C 5.167905 -1.822542 1.915544\n N 5.138773 -1.927008 3.176094\n H 1.764456 -0.012492 -1.861737\n H 1.596895 -1.627742 -1.159510\n H 3.189854 -0.996861 -1.581381\n H 1.318727 0.186503 0.558633\n H 2.932288 0.781162 0.196614\n H 1.117633 -1.151452 2.390824\n H 2.477959 -2.247769 2.988482\n H 4.529335 -1.251798 0.090222\n H 6.099448 -2.062812 1.397725\n H 4.240214 -1.646918 3.560671"
  },
  {
    "path": "test/qm7/2308.xyz",
    "content": "15\ncharge = 0\n C 2.526026 0.333625 1.410798\n C 2.577082 0.128327 -0.099990\n C 3.023143 -1.252919 -0.498607\n C 2.187803 -2.270620 -0.798322\n N 0.830414 -2.234916 -0.761182\n C 4.416463 -1.513134 -0.517356\n N 5.559061 -1.684573 -0.523396\n H 2.209320 1.349884 1.657253\n H 3.510492 0.170247 1.854096\n H 1.830190 -0.364996 1.881254\n H 3.258102 0.859255 -0.544502\n H 1.594899 0.337372 -0.538889\n H 2.606512 -3.235105 -1.063999\n H 0.362610 -1.349823 -0.671832\n H 0.321103 -2.947524 -1.250428"
  },
  {
    "path": "test/qm7/2309.xyz",
    "content": "21\ncharge = 0\n C 3.004371 1.146483 -0.670545\n C 2.501956 -0.073682 0.084232\n C 3.044733 -1.424998 -0.400135\n C 2.510224 -2.528257 0.510619\n N 2.637465 -1.601915 -1.794960\n C 4.577413 -1.442411 -0.396390\n N 5.132500 -1.175270 0.921325\n H 2.475046 2.045568 -0.346269\n H 2.853933 1.026049 -1.744460\n H 4.070883 1.323854 -0.505006\n H 1.408000 -0.117022 0.011836\n H 2.719835 0.021688 1.152575\n H 1.416892 -2.499756 0.546632\n H 2.897356 -2.422332 1.525941\n H 2.810011 -3.511784 0.135566\n H 1.625233 -1.632068 -1.853659\n H 2.969882 -2.495282 -2.141980\n H 4.923466 -0.753877 -1.178743\n H 4.900085 -2.445704 -0.697175\n H 5.090132 -0.186309 1.134233\n H 6.108355 -1.438064 0.954556"
  },
  {
    "path": "test/qm7/2310.xyz",
    "content": "19\ncharge = 0\n C 2.969906 0.367122 -1.435682\n C 2.155001 -0.445498 -0.446505\n C 2.972945 -0.994675 0.722144\n C 2.083278 -1.663760 1.760715\n N 4.011494 -1.896693 0.270595\n C 5.347098 -1.687328 0.419833\n N 6.325349 -2.427505 0.083934\n H 2.349203 0.721474 -2.261197\n H 3.784493 -0.224555 -1.858660\n H 3.412461 1.244125 -0.954643\n H 1.672093 -1.287796 -0.957847\n H 1.342643 0.165706 -0.039580\n H 3.493656 -0.155261 1.196971\n H 1.556151 -2.518140 1.324642\n H 1.329698 -0.968007 2.136679\n H 2.674005 -2.025221 2.604236\n H 3.719430 -2.767465 -0.145771\n H 5.569130 -0.730744 0.900203\n H 6.011177 -3.293568 -0.355256"
  },
  {
    "path": "test/qm7/2311.xyz",
    "content": "13\ncharge = 0\n C 1.046096 -0.198346 0.080768\n C 2.559788 -0.133599 0.029903\n C 3.069139 0.888465 -1.008953\n C 4.524758 1.018436 -0.954297\n N 5.665444 1.114915 -0.864553\n C 2.633259 0.544574 -2.363121\n N 2.254868 0.259465 -3.409147\n H 0.726299 -0.924405 0.829612\n H 0.626075 -0.502158 -0.880457\n H 0.614197 0.769189 0.349505\n H 2.985241 -1.109894 -0.212425\n H 2.970153 0.164174 0.997586\n H 2.645194 1.873175 -0.774520"
  },
  {
    "path": "test/qm7/2312.xyz",
    "content": "21\ncharge = 0\n C 2.883280 -1.210540 0.168004\n C 2.791784 0.289237 0.399462\n C 3.257013 1.142898 -0.777584\n C 2.703739 2.561120 -0.685848\n N 1.257688 2.575738 -0.876712\n C 4.777097 1.171756 -0.900052\n N 5.198037 1.705464 -2.189243\n H 2.544814 -1.766577 1.045655\n H 3.904182 -1.536617 -0.048744\n H 2.254569 -1.512685 -0.674628\n H 3.376949 0.565206 1.286547\n H 1.754437 0.559545 0.614955\n H 2.859649 0.693023 -1.701517\n H 3.250449 3.194149 -1.396246\n H 2.911983 2.947039 0.319458\n H 1.036052 2.386603 -1.847349\n H 0.881929 3.492121 -0.668678\n H 5.176864 0.167934 -0.695585\n H 5.177010 1.827807 -0.117609\n H 4.972922 1.049170 -2.927550\n H 6.201064 1.837888 -2.212037"
  },
  {
    "path": "test/qm7/2313.xyz",
    "content": "21\ncharge = 0\n C 2.432912 2.522479 2.298892\n C 2.691482 1.498837 1.202797\n C 4.173820 1.199787 0.947606\n C 4.721636 -0.071149 1.601809\n N 6.100593 -0.366475 1.225956\n C 4.646290 -0.051695 3.128483\n N 5.089493 -1.267398 3.783193\n H 1.362243 2.683134 2.447573\n H 2.878762 3.486751 2.039299\n H 2.858024 2.215276 3.257026\n H 2.234381 1.863441 0.278066\n H 2.168723 0.563979 1.438046\n H 4.347604 1.104987 -0.129806\n H 4.783703 2.053127 1.273695\n H 4.114983 -0.919832 1.256181\n H 6.688557 0.439691 1.412627\n H 6.171660 -0.554811 0.233620\n H 3.623571 0.162617 3.447329\n H 5.261222 0.784015 3.491021\n H 5.943135 -1.574984 3.327841\n H 4.409396 -2.004587 3.639236"
  },
  {
    "path": "test/qm7/2314.xyz",
    "content": "19\ncharge = 0\n C 0.614523 -0.924816 -0.555411\n C 2.051858 -0.720687 -0.107930\n C 2.807255 0.268187 -0.981116\n C 4.244184 0.515808 -0.538655\n N 4.365113 1.153342 0.749663\n C 4.760196 0.521884 1.888659\n N 4.821670 0.964094 3.079146\n H 0.095855 -1.642530 0.083786\n H 0.567650 -1.299242 -1.581927\n H 0.054256 0.013849 -0.522016\n H 2.579439 -1.681960 -0.117104\n H 2.068341 -0.375437 0.930757\n H 2.270210 1.225098 -1.004436\n H 2.825110 -0.091781 -2.016822\n H 4.761369 1.119252 -1.292960\n H 4.782901 -0.434933 -0.481763\n H 4.026447 2.098207 0.837236\n H 5.073504 -0.509636 1.706757\n H 4.507519 1.933300 3.139636"
  },
  {
    "path": "test/qm7/2315.xyz",
    "content": "15\ncharge = 0\n C 1.547609 0.341613 1.111130\n C 2.147068 0.063157 -0.037165\n C 2.926128 -1.187955 -0.313486\n C 4.361424 -0.889640 -0.586624\n N 4.887998 -1.166727 -1.708579\n N 6.234290 -0.800928 -1.758499\n C 6.767308 -1.089368 -2.870200\n H 0.996622 1.263976 1.252860\n H 1.581066 -0.346881 1.950039\n H 2.094881 0.777091 -0.856202\n H 2.516675 -1.714827 -1.179899\n H 2.860751 -1.852559 0.555432\n H 4.955502 -0.410822 0.197350\n H 7.815981 -0.844627 -3.010087\n H 6.207788 -1.569115 -3.675391"
  },
  {
    "path": "test/qm7/2316.xyz",
    "content": "17\ncharge = 0\n C 1.423511 0.222609 -1.177445\n C 2.141990 -0.330691 -0.210534\n C 3.035717 -1.514184 -0.375025\n C 4.490243 -1.177677 -0.068987\n N 5.343503 -2.345336 -0.143160\n N 5.494879 -2.869182 -1.371800\n C 6.509756 -3.589937 -1.619679\n H 0.792589 1.084965 -0.994954\n H 1.437650 -0.173295 -2.188410\n H 2.096373 0.102004 0.788645\n H 2.965352 -1.906837 -1.391601\n H 2.725567 -2.316257 0.304856\n H 4.573480 -0.794984 0.952608\n H 4.831257 -0.381286 -0.745005\n H 6.197476 -2.278794 0.403358\n H 6.587744 -4.039405 -2.601971\n H 7.297813 -3.785903 -0.884587"
  },
  {
    "path": "test/qm7/2317.xyz",
    "content": "15\ncharge = 0\n C 0.754343 -0.106575 0.075461\n C 2.231058 0.041849 0.087113\n C 3.096623 -0.887837 0.501648\n C 4.521380 -0.675169 0.484950\n N 5.330029 -1.581010 0.887432\n N 6.651517 -1.173134 0.787810\n C 7.465937 -2.061361 1.182968\n H 0.358846 0.016745 -0.938189\n H 0.280526 0.668531 0.686867\n H 0.443101 -1.082096 0.451726\n H 2.629070 0.989386 -0.273704\n H 2.751179 -1.849634 0.870716\n H 4.909544 0.280675 0.120557\n H 8.526528 -1.833173 1.142907\n H 7.129918 -3.030789 1.555318"
  },
  {
    "path": "test/qm7/2318.xyz",
    "content": "17\ncharge = 0\n C 0.785003 -1.010148 -0.785437\n C 2.271984 -0.927188 -0.769982\n C 3.065227 -1.539567 0.100890\n C 4.552057 -1.420951 0.107900\n N 5.163945 -2.726558 -0.029150\n N 6.470322 -2.789173 0.274785\n C 7.181949 -3.713939 -0.226219\n H 0.335203 -0.020862 -0.653651\n H 0.412086 -1.662147 0.006541\n H 0.421785 -1.392062 -1.744782\n H 2.730819 -0.301592 -1.535422\n H 2.633680 -2.178789 0.869446\n H 4.903720 -1.019180 1.062852\n H 4.876770 -0.722196 -0.677202\n H 4.881281 -3.232347 -0.865563\n H 8.219756 -3.777173 0.077169\n H 6.792323 -4.452658 -0.934575"
  },
  {
    "path": "test/qm7/2319.xyz",
    "content": "15\ncharge = 0\n C 0.887402 0.007914 0.120121\n C 2.352517 -0.265070 0.214687\n C 2.912211 -0.943370 1.221233\n C 3.218978 0.231907 -0.842415\n N 2.751940 0.887320 -1.833827\n N 3.749794 1.264711 -2.722215\n C 3.297253 1.917156 -3.710644\n H 0.354180 -0.416551 0.971184\n H 0.478243 -0.409050 -0.803157\n H 0.699339 1.083418 0.079724\n H 2.320428 -1.339138 2.038570\n H 3.981846 -1.120050 1.252033\n H 4.291618 0.031956 -0.773453\n H 4.003427 2.256698 -4.462051\n H 2.234524 2.140239 -3.820679"
  },
  {
    "path": "test/qm7/2320.xyz",
    "content": "17\ncharge = 0\n C 3.304493 -1.141980 1.092057\n C 2.645494 0.031985 0.441930\n C 1.871628 0.884489 1.107547\n C 2.900584 0.223598 -1.031135\n N 4.271250 0.552300 -1.361265\n N 5.117348 -0.466988 -1.552721\n C 6.370075 -0.266066 -1.466758\n H 3.092187 -1.176878 2.161419\n H 4.388128 -1.117769 0.949789\n H 2.959490 -2.076458 0.637755\n H 1.678046 0.768894 2.168677\n H 1.397940 1.723988 0.609033\n H 2.255539 1.019938 -1.412451\n H 2.667897 -0.690142 -1.584440\n H 4.647851 1.363972 -0.878591\n H 7.031640 -1.095795 -1.681669\n H 6.804600 0.703312 -1.202580"
  },
  {
    "path": "test/qm7/2321.xyz",
    "content": "15\ncharge = 0\n C 1.059051 -0.115934 -0.104735\n C 2.503514 -0.447248 -0.289871\n C 3.024946 -0.693371 -1.633450\n C 2.281327 -0.641349 -2.736865\n N 3.212361 -0.494059 0.784531\n N 4.548636 -0.803004 0.587097\n C 5.195586 -0.833143 1.676659\n H 0.422871 -0.920935 -0.482919\n H 0.794073 0.792519 -0.652716\n H 0.855098 0.033159 0.953679\n H 4.080064 -0.927885 -1.690519\n H 1.222259 -0.409500 -2.715886\n H 2.716941 -0.832328 -3.710784\n H 6.255285 -1.066344 1.635721\n H 4.717377 -0.632578 2.637649"
  },
  {
    "path": "test/qm7/2322.xyz",
    "content": "19\ncharge = 0\n C 0.949491 0.121194 0.093665\n C 2.468132 0.191080 0.156401\n C 2.965490 1.477290 -0.500844\n C 2.940399 0.129582 1.607896\n N 2.963804 -0.964403 -0.576113\n N 4.261222 -1.171671 -0.693408\n C 4.700069 -2.181310 -1.333903\n H 0.512561 0.965834 0.628290\n H 0.580155 -0.798372 0.556397\n H 0.597970 0.158838 -0.941300\n H 2.617404 2.353805 0.051340\n H 2.604132 1.548051 -1.529712\n H 4.056592 1.490746 -0.520266\n H 2.592319 1.002639 2.165537\n H 4.030808 0.105748 1.646687\n H 2.560906 -0.770386 2.097991\n H 2.307787 -1.610225 -0.997504\n H 5.772127 -2.311470 -1.404310\n H 4.043535 -2.915789 -1.811255"
  },
  {
    "path": "test/qm7/2323.xyz",
    "content": "17\ncharge = 0\n C 0.914518 0.025308 0.115844\n C 2.439301 -0.010751 0.036335\n C 2.940723 -1.418255 -0.280036\n C 2.916818 0.944291 -1.002396\n N 3.671463 1.924974 -0.716948\n N 3.991988 2.684287 -1.843604\n C 4.745193 3.662978 -1.564398\n H 0.557252 -0.675357 0.874336\n H 0.465155 -0.261053 -0.839815\n H 0.552411 1.022393 0.374540\n H 2.858710 0.315736 0.992318\n H 2.567226 -1.758671 -1.250516\n H 2.591548 -2.124680 0.476878\n H 4.031655 -1.456381 -0.305216\n H 2.599871 0.784738 -2.039894\n H 5.052224 4.316674 -2.375304\n H 5.085964 3.860669 -0.546413"
  },
  {
    "path": "test/qm7/2324.xyz",
    "content": "19\ncharge = 0\n C 0.861815 0.174871 -0.287302\n C 2.383034 0.154364 -0.290810\n C 2.955768 1.543504 -0.050533\n C 2.936095 -0.820798 0.740485\n N 2.562964 -2.184909 0.440868\n N 2.687347 -3.060345 1.450793\n C 2.839967 -4.294098 1.190479\n H 0.476271 0.821069 -1.079806\n H 0.487156 0.558159 0.667186\n H 0.450711 -0.826149 -0.427849\n H 2.720853 -0.181205 -1.282079\n H 2.663167 1.917106 0.935878\n H 2.586766 2.253437 -0.794307\n H 4.047842 1.544413 -0.097225\n H 2.530241 -0.593113 1.729892\n H 4.029142 -0.705406 0.807066\n H 2.889456 -2.519675 -0.463255\n H 2.880693 -4.987738 2.021173\n H 2.917132 -4.685688 0.170456"
  },
  {
    "path": "test/qm7/2325.xyz",
    "content": "13\ncharge = 0\n C 0.877286 0.164927 -0.009941\n C 2.317872 0.050943 0.050850\n C 3.515939 -0.062446 0.118679\n C 4.927921 -0.130167 0.141275\n N 5.548697 -0.984567 0.863449\n N 6.923493 -0.856296 0.717502\n C 7.560581 -1.694797 1.424162\n H 0.570502 0.906580 -0.750927\n H 0.474003 0.465033 0.960820\n H 0.425345 -0.793846 -0.276900\n H 5.489917 0.572275 -0.479788\n H 8.645151 -1.675871 1.379892\n H 7.052104 -2.419568 2.062127"
  },
  {
    "path": "test/qm7/2326.xyz",
    "content": "15\ncharge = 0\n C 1.044103 0.072080 0.133486\n C 2.494212 0.061360 0.104257\n C 3.695791 0.061346 0.079736\n C 5.149649 0.058743 0.051258\n N 5.651830 -1.290345 -0.018250\n N 6.957398 -1.480301 -0.054353\n C 7.432699 -2.660214 -0.115411\n H 0.644757 0.804251 -0.572720\n H 0.671366 0.323636 1.129475\n H 0.642809 -0.907421 -0.138272\n H 5.534325 0.561809 0.948137\n H 5.499988 0.639377 -0.812169\n H 5.000767 -2.063960 -0.037805\n H 8.508856 -2.770168 -0.143108\n H 6.805551 -3.556382 -0.140562"
  },
  {
    "path": "test/qm7/2327.xyz",
    "content": "19\ncharge = 0\n C 2.335286 1.333763 -0.497182\n C 2.660122 -0.091202 -0.059904\n C 2.774240 -0.242766 1.425633\n C 1.550408 -0.065678 2.273527\n N 3.919644 -0.536588 1.906911\n N 4.037478 -0.721867 3.249616\n C 5.400251 -0.639130 3.718831\n H 2.230972 1.394442 -1.582907\n H 3.128828 2.021098 -0.194570\n H 1.399732 1.689055 -0.056766\n H 3.604421 -0.415000 -0.501709\n H 1.877806 -0.766873 -0.429600\n H 0.659450 0.080135 1.663139\n H 1.634431 0.800709 2.941864\n H 1.396365 -0.945749 2.907614\n H 3.392376 -0.173606 3.808977\n H 5.854466 0.350243 3.573381\n H 6.003563 -1.372817 3.183604\n H 5.420660 -0.884467 4.782440"
  },
  {
    "path": "test/qm7/2328.xyz",
    "content": "17\ncharge = 0\n C 2.130481 0.335782 -1.494487\n C 2.523595 -0.016408 -0.063133\n C 2.788477 1.187777 0.785126\n C 1.667620 2.145087 1.035137\n N 3.977095 1.335180 1.230509\n N 4.175306 2.425546 2.044928\n C 5.289762 3.004841 1.888524\n H 1.936327 -0.569444 -2.073020\n H 2.930942 0.888320 -1.992107\n H 1.227083 0.949382 -1.527108\n H 3.419110 -0.639906 -0.054975\n H 1.712359 -0.591044 0.401328\n H 0.702755 1.636809 0.989316\n H 1.660988 2.934495 0.277040\n H 1.799308 2.629921 2.002950\n H 5.518534 3.849960 2.530545\n H 6.017458 2.684601 1.139729"
  },
  {
    "path": "test/qm7/2329.xyz",
    "content": "19\ncharge = 0\n C 2.866721 -0.726494 1.081398\n C 2.534142 0.313646 0.027153\n C 3.116855 0.005658 -1.347016\n C 2.615807 0.979939 -2.405178\n N 4.572721 -0.053643 -1.288003\n N 5.193603 1.083332 -0.942750\n C 6.407227 1.261027 -1.271335\n H 2.427222 -0.461669 2.045660\n H 3.946126 -0.815750 1.214956\n H 2.482655 -1.712170 0.801736\n H 2.898086 1.296591 0.339966\n H 1.448541 0.402023 -0.083365\n H 2.811912 -1.010310 -1.625894\n H 2.923161 1.997867 -2.154372\n H 1.525504 0.955859 -2.473623\n H 3.021826 0.735987 -3.390672\n H 5.002852 -0.565324 -2.054176\n H 6.900644 2.164143 -0.933569\n H 6.976684 0.538608 -1.866135"
  },
  {
    "path": "test/qm7/2330.xyz",
    "content": "21\ncharge = 0\n C 2.985934 0.988389 0.771806\n C 2.651288 -0.111844 -0.222810\n C 3.122303 -1.499667 0.187422\n C 2.469428 -2.570586 -0.683437\n N 1.046272 -2.675290 -0.397359\n N 4.568958 -1.601196 0.088274\n C 5.167880 -2.600736 0.945026\n H 2.604860 1.953676 0.430659\n H 4.063215 1.109582 0.922425\n H 2.539712 0.783256 1.748972\n H 3.089609 0.117349 -1.201733\n H 1.568916 -0.164595 -0.363391\n H 2.789945 -1.673845 1.231382\n H 3.014682 -3.516484 -0.556689\n H 2.594120 -2.277764 -1.730551\n H 0.896945 -3.107040 0.506697\n H 0.584639 -3.259114 -1.082065\n H 4.981612 -0.700781 0.288382\n H 4.867494 -3.603290 0.631071\n H 4.897466 -2.493058 2.009266\n H 6.255513 -2.551158 0.861673"
  },
  {
    "path": "test/qm7/2331.xyz",
    "content": "19\ncharge = 0\n C 2.957426 -0.856236 -1.219004\n C 2.558879 0.137679 -0.141500\n C 2.717150 -0.412714 1.277384\n C 4.135522 -0.677065 1.648555\n N 4.545602 -1.842429 1.941230\n N 5.863612 -2.032642 2.194316\n C 6.140583 -3.158037 3.053423\n H 2.839358 -0.427599 -2.216897\n H 2.341251 -1.758049 -1.166676\n H 3.998455 -1.168664 -1.107343\n H 1.516785 0.440876 -0.284580\n H 3.155711 1.051999 -0.241478\n H 2.155352 -1.344239 1.388525\n H 2.292851 0.310805 1.984668\n H 4.829797 0.177151 1.638846\n H 6.360012 -1.185744 2.459958\n H 5.685359 -4.049566 2.621338\n H 5.757069 -3.036742 4.075935\n H 7.220846 -3.307994 3.097810"
  },
  {
    "path": "test/qm7/2332.xyz",
    "content": "17\ncharge = 0\n C 1.619895 -0.677156 0.575436\n C 2.990812 -0.095171 0.278005\n C 3.016442 0.693559 -1.030905\n C 4.337536 1.318357 -1.289269\n N 5.015490 1.038074 -2.326713\n N 6.226440 1.731389 -2.362364\n C 6.899374 1.469107 -3.402296\n H 1.623032 -1.242472 1.509820\n H 1.297081 -1.352659 -0.221254\n H 0.867443 0.111250 0.665166\n H 3.733327 -0.897593 0.224013\n H 3.302997 0.556686 1.101327\n H 2.261366 1.489099 -0.976843\n H 2.756626 0.050926 -1.875552\n H 4.737398 2.028305 -0.557220\n H 7.860406 1.959882 -3.523818\n H 6.542246 0.774516 -4.164954"
  },
  {
    "path": "test/qm7/2333.xyz",
    "content": "19\ncharge = 0\n C 0.494821 -0.120599 -0.265592\n C 1.976959 -0.359851 -0.036980\n C 2.746004 0.935151 0.219183\n C 4.215287 0.699693 0.471006\n N 4.768476 0.588799 1.618108\n N 4.962511 0.529193 -0.656605\n C 6.389581 0.357709 -0.579792\n H -0.036218 -1.058291 -0.443577\n H 0.326177 0.526175 -1.131432\n H 0.033918 0.362667 0.600444\n H 2.411539 -0.871971 -0.901001\n H 2.120712 -1.028779 0.817287\n H 2.325121 1.448193 1.088119\n H 2.614699 1.610400 -0.635620\n H 4.075881 0.696569 2.352247\n H 4.575374 0.865396 -1.519104\n H 6.890605 1.236729 -0.159473\n H 6.779335 0.163417 -1.579519\n H 6.624798 -0.489101 0.066292"
  },
  {
    "path": "test/qm7/2334.xyz",
    "content": "19\ncharge = 0\n C 1.595327 -0.565618 1.141476\n C 2.954445 -0.106066 0.642186\n C 3.114656 -0.262201 -0.861509\n C 4.471795 0.197117 -1.356977\n N 4.568906 0.027688 -2.780782\n N 5.677311 0.371484 -3.410670\n C 5.770534 0.225313 -4.672676\n H 1.504670 -0.443665 2.223036\n H 1.426451 -1.621262 0.911071\n H 0.788993 0.006543 0.674094\n H 3.743695 -0.671999 1.149527\n H 3.111010 0.943695 0.914359\n H 2.329325 0.309173 -1.372088\n H 2.964938 -1.313979 -1.135823\n H 5.262138 -0.375899 -0.855439\n H 4.624961 1.251206 -1.092461\n H 3.786348 -0.352989 -3.297603\n H 6.696352 0.519283 -5.149543\n H 4.961666 -0.181315 -5.288177"
  },
  {
    "path": "test/qm7/2335.xyz",
    "content": "20\ncharge = 0\n C 1.173033 0.037277 0.745126\n C 2.671225 0.129433 0.512306\n C 3.031419 0.129091 -0.961085\n N 4.466097 0.173629 -1.154765\n C 4.921572 0.665281 -2.439411\n C 5.069894 1.489385 -1.218233\n C 6.388937 1.690412 -0.536027\n H 0.935728 0.036258 1.811066\n H 0.761132 -0.879754 0.314213\n H 0.645749 0.880477 0.289802\n H 3.184074 -0.707898 0.994963\n H 3.065345 1.040842 0.975467\n H 2.528135 0.974386 -1.465804\n H 2.657228 -0.787149 -1.432233\n H 4.166685 0.966897 -3.162541\n H 5.784379 0.159090 -2.861588\n H 4.375239 2.327578 -1.145238\n H 7.015159 0.804357 -0.654278\n H 6.253715 1.867742 0.534361\n H 6.919554 2.548667 -0.957279"
  },
  {
    "path": "test/qm7/2336.xyz",
    "content": "20\ncharge = 0\n C 1.435778 -0.341970 0.786829\n C 2.774264 -0.783180 0.223780\n C 3.928559 -0.347569 1.107232\n N 2.944713 -0.212153 -1.103866\n C 3.805952 -0.943328 -2.011556\n C 2.337463 -0.927809 -2.205676\n C 1.673793 -0.126330 -3.284175\n H 0.612722 -0.664466 0.144577\n H 1.400267 0.747604 0.862220\n H 1.275208 -0.764045 1.781486\n H 2.780508 -1.887734 0.160059\n H 3.943267 0.741315 1.197774\n H 3.835720 -0.777678 2.107098\n H 4.886046 -0.665263 0.687776\n H 4.254511 -1.867261 -1.651687\n H 4.446086 -0.341452 -2.649235\n H 1.833635 -1.858059 -1.939562\n H 2.241955 0.784056 -3.483239\n H 0.661922 0.165199 -2.990051\n H 1.604539 -0.701468 -4.211474"
  },
  {
    "path": "test/qm7/2337.xyz",
    "content": "20\ncharge = 0\n C 0.861016 0.283141 0.184256\n C 2.266788 0.848491 0.076910\n C 3.328488 -0.235407 0.044176\n N 4.657933 0.303992 -0.053438\n C 5.782265 -0.632929 -0.119597\n C 6.479468 0.322633 -1.098219\n C 5.081176 0.917514 -1.317508\n H 0.112393 1.077936 0.204808\n H 0.740974 -0.308191 1.096467\n H 0.628925 -0.368278 -0.663000\n H 2.476075 1.515460 0.918827\n H 2.349008 1.459555 -0.829042\n H 3.116673 -0.930561 -0.794129\n H 3.272300 -0.829767 0.963950\n H 5.510987 -1.584042 -0.606659\n H 6.265805 -0.849797 0.836905\n H 6.981503 -0.115131 -1.959141\n H 7.150740 1.016799 -0.593136\n H 4.580581 0.468108 -2.191586\n H 4.980125 2.004376 -1.371534"
  },
  {
    "path": "test/qm7/2338.xyz",
    "content": "18\ncharge = 0\n C 1.861797 -2.825210 0.306613\n C 2.381409 -1.664025 -0.064485\n C 3.283661 -0.829042 0.783137\n N 4.517649 -0.526617 0.105055\n C 5.506800 0.304105 0.797460\n C 6.614573 -0.550689 0.165407\n C 5.510990 -1.593851 -0.063390\n H 1.201053 -3.386603 -0.343869\n H 2.075281 -3.253937 1.281203\n H 2.163088 -1.260544 -1.050746\n H 3.456060 -1.334846 1.752396\n H 2.789295 0.125983 1.003609\n H 5.473483 0.179364 1.892036\n H 5.466883 1.370804 0.560567\n H 7.452715 -0.835866 0.798609\n H 6.984408 -0.125919 -0.767495\n H 5.474907 -2.335312 0.750928\n H 5.476339 -2.119486 -1.020336"
  },
  {
    "path": "test/qm7/2339.xyz",
    "content": "16\ncharge = 0\n C 3.663300 -2.554538 0.114553\n C 3.629746 -1.355785 0.076160\n C 3.606708 0.099829 0.044244\n N 4.145030 0.629469 -1.183024\n C 4.266613 2.086339 -1.295092\n C 5.575832 1.878440 -2.069483\n C 5.580893 0.474872 -1.445703\n H 3.687435 -3.618077 0.143736\n H 4.153681 0.478536 0.930076\n H 2.570742 0.443063 0.144625\n H 4.444878 2.572900 -0.322038\n H 3.432306 2.585148 -1.794990\n H 6.409226 2.536783 -1.831771\n H 5.420121 1.852971 -3.147515\n H 6.178233 0.442393 -0.520591\n H 5.848336 -0.378854 -2.071286"
  },
  {
    "path": "test/qm7/2340.xyz",
    "content": "20\ncharge = 0\n C 1.081909 -0.036971 0.053962\n C 2.587556 -0.232250 0.129354\n C 2.938139 -1.421847 1.023017\n N 3.126875 -0.287806 -1.215298\n C 4.566504 -0.348587 -1.460931\n C 4.271135 -1.158637 -2.732663\n C 2.895371 -1.430104 -2.104160\n H 0.651782 0.084198 1.050706\n H 0.602672 -0.905455 -0.408776\n H 0.838703 0.842732 -0.544282\n H 3.025817 0.667527 0.580644\n H 2.472561 -2.343377 0.662904\n H 2.576955 -1.248788 2.039602\n H 4.016536 -1.586432 1.081790\n H 5.123783 -0.945462 -0.722463\n H 5.057006 0.623958 -1.566147\n H 4.906131 -2.018870 -2.937950\n H 4.204404 -0.528994 -3.619423\n H 2.872696 -2.402102 -1.588696\n H 2.011946 -1.350823 -2.743772"
  },
  {
    "path": "test/qm7/2341.xyz",
    "content": "20\ncharge = 0\n C 0.859780 -0.321837 -0.371541\n C 2.323860 -0.074567 -0.052160\n C 2.813512 1.269144 -0.556809\n N 4.205338 1.489915 -0.216202\n C 4.725139 2.735170 -0.680795\n C 4.589769 3.921438 0.222519\n C 5.931090 3.285220 0.008083\n H 0.530340 -1.295212 -0.002035\n H 0.677885 -0.297851 -1.449654\n H 0.222050 0.439160 0.086866\n H 2.935484 -0.869655 -0.496511\n H 2.492479 -0.124755 1.027912\n H 2.225407 2.070977 -0.096145\n H 2.629500 1.339124 -1.644750\n H 4.771733 0.725079 -0.564978\n H 4.643040 2.942942 -1.751078\n H 4.108671 3.747188 1.176714\n H 4.399046 4.889848 -0.222621\n H 6.333737 2.695499 0.821899\n H 6.665842 3.813577 -0.586325"
  },
  {
    "path": "test/qm7/2342.xyz",
    "content": "18\ncharge = 0\n C 2.313896 -1.317039 -0.114896\n C 2.364692 -0.003653 -0.285360\n C 3.043996 0.676724 -1.426345\n N 4.014506 1.644931 -0.946886\n C 4.655931 2.383369 -1.986724\n C 3.991791 3.642773 -2.449159\n C 5.248039 3.708066 -1.632234\n H 1.798280 -1.762058 0.728305\n H 2.781953 -1.997064 -0.820569\n H 1.898285 0.657430 0.441897\n H 2.300866 1.229943 -2.013925\n H 3.479803 -0.079154 -2.101481\n H 4.702043 1.181491 -0.364546\n H 5.177859 1.811213 -2.758042\n H 3.067251 3.910676 -1.953268\n H 4.043735 3.897020 -3.500297\n H 5.150243 4.020423 -0.600287\n H 6.168040 4.005609 -2.119383"
  },
  {
    "path": "test/qm7/2343.xyz",
    "content": "14\ncharge = 0\n C 2.251477 -0.890108 -1.006850\n C 2.160549 0.042777 -0.058963\n C 1.121205 -0.058619 0.923940\n N 0.301814 -0.115988 1.731532\n C 3.052941 1.220387 0.087715\n C 3.872901 1.732139 -1.050798\n C 2.691259 2.520327 -0.578715\n H 1.546569 -1.709795 -1.058812\n H 3.038754 -0.849676 -1.749036\n H 3.484299 1.317037 1.079042\n H 3.789764 1.237344 -2.009889\n H 4.864932 2.101175 -0.824178\n H 1.810489 2.523581 -1.208676\n H 2.858466 3.434749 -0.024400"
  },
  {
    "path": "test/qm7/2344.xyz",
    "content": "16\ncharge = 0\n C 1.013638 0.043340 0.117364\n C 2.208837 0.120906 0.044793\n C 3.656011 0.213192 -0.070145\n N 4.277256 -1.098916 -0.142570\n C 5.687255 -1.034523 -0.355744\n C 6.562393 -0.939649 0.856083\n C 6.501903 -2.212631 0.066098\n H -0.045860 -0.025144 0.190763\n H 4.055259 0.732564 0.808064\n H 3.895906 0.850206 -0.939509\n H 3.827369 -1.653403 -0.860673\n H 6.035904 -0.493215 -1.239148\n H 6.059846 -0.931750 1.815122\n H 7.458768 -0.335402 0.797189\n H 5.960871 -3.040976 0.505270\n H 7.355543 -2.487197 -0.540456"
  },
  {
    "path": "test/qm7/2345.xyz",
    "content": "20\ncharge = 0\n C 0.460172 -0.485543 0.619590\n C 1.915885 -0.656798 0.225975\n C 2.435501 -2.024745 0.634813\n N 2.036667 -0.463640 -1.214287\n C 3.370953 -0.314997 -1.703857\n C 4.060696 -1.504873 -2.299423\n C 3.572904 -0.396787 -3.182279\n H 0.331185 -0.614611 1.696050\n H -0.160431 -1.224272 0.105547\n H 0.091376 0.510603 0.356985\n H 2.509086 0.103110 0.768418\n H 1.864193 -2.810050 0.132559\n H 2.339045 -2.160335 1.714729\n H 3.487260 -2.147780 0.372251\n H 1.489062 0.344448 -1.485979\n H 4.015507 0.388234 -1.169379\n H 3.499637 -2.430196 -2.313217\n H 5.127510 -1.611619 -2.145283\n H 2.691759 -0.593181 -3.780420\n H 4.299944 0.263022 -3.638494"
  },
  {
    "path": "test/qm7/2346.xyz",
    "content": "20\ncharge = 0\n C 1.212011 0.131844 -0.094386\n C 2.712035 -0.126504 -0.014249\n C 2.969194 -1.579200 0.391202\n N 3.284590 0.188219 -1.323140\n C 3.312572 0.791973 1.040407\n C 4.711095 1.319060 0.948682\n C 3.542380 2.243543 0.774759\n H 0.736803 -0.546875 -0.809984\n H 1.021147 1.159079 -0.410531\n H 0.739076 -0.023847 0.877559\n H 2.543296 -2.266525 -0.345513\n H 2.526492 -1.809523 1.364642\n H 4.043652 -1.772067 0.459672\n H 2.713181 -0.218762 -2.053559\n H 4.206582 -0.222229 -1.413996\n H 2.979001 0.545629 2.044594\n H 5.289852 1.098075 0.060233\n H 5.294236 1.381538 1.859241\n H 3.349782 2.585729 -0.234529\n H 3.320995 2.955022 1.560696"
  },
  {
    "path": "test/qm7/2347.xyz",
    "content": "16\ncharge = 0\n C 0.963924 -0.178438 0.070112\n C 2.479863 -0.023845 -0.067228\n C 2.962998 1.029979 0.820602\n N 3.335911 1.855850 1.528773\n C 3.204657 -1.335405 0.175210\n C 4.637569 -1.393886 0.596436\n C 3.556465 -1.794695 1.555177\n H 0.449085 0.759827 -0.140525\n H 0.702247 -0.498969 1.079667\n H 0.609645 -0.933917 -0.633726\n H 2.709003 0.311197 -1.086636\n H 2.877687 -2.106246 -0.515487\n H 5.146215 -0.457219 0.791684\n H 5.261049 -2.166639 0.165151\n H 3.354861 -1.118940 2.378250\n H 3.432429 -2.843965 1.790531"
  },
  {
    "path": "test/qm7/2348.xyz",
    "content": "20\ncharge = 0\n C 0.501823 0.064632 0.865464\n C 1.825761 -0.235610 0.178060\n C 3.002555 -0.120152 1.143009\n N 3.133856 1.232006 1.666742\n C 1.812077 -1.593576 -0.477164\n C 1.186328 -1.774314 -1.824567\n C 2.675125 -1.874422 -1.668544\n H 0.535672 1.034761 1.362645\n H 0.285358 -0.694050 1.624588\n H -0.322051 0.061166 0.147979\n H 1.979714 0.508353 -0.618470\n H 3.907414 -0.486038 0.634071\n H 2.825838 -0.792445 1.990627\n H 3.437417 1.863809 0.935143\n H 3.836185 1.267969 2.394067\n H 1.680363 -2.420846 0.216637\n H 0.790145 -0.890853 -2.312395\n H 0.628180 -2.680908 -2.022465\n H 3.275607 -1.058461 -2.055022\n H 3.136944 -2.849720 -1.759876"
  },
  {
    "path": "test/qm7/2349.xyz",
    "content": "20\ncharge = 0\n C 1.160238 0.030727 0.201333\n C 2.061375 1.237397 -0.009981\n C 3.203861 1.336106 1.000898\n N 3.504750 2.744966 1.259033\n C 4.448844 0.541196 0.633088\n C 4.499782 -0.562114 -0.380011\n C 5.152755 0.753588 -0.673359\n H 1.717898 -0.908202 0.183993\n H 0.387002 -0.026287 -0.568466\n H 0.658018 0.092800 1.170587\n H 2.455660 1.240530 -1.033264\n H 1.468374 2.150205 0.088497\n H 2.826594 0.931295 1.948112\n H 3.891715 3.161749 0.417680\n H 4.233824 2.816435 1.960664\n H 5.116755 0.403399 1.479737\n H 3.599274 -0.796849 -0.932671\n H 5.130425 -1.418316 -0.173502\n H 4.675867 1.388264 -1.412453\n H 6.234161 0.810442 -0.673204"
  },
  {
    "path": "test/qm7/2350.xyz",
    "content": "13\ncharge = 0\n C 2.509615 -0.931932 -0.662346\n C 2.130896 0.238089 -0.147210\n C 0.749347 0.454459 0.168363\n N -0.354411 0.651167 0.431963\n C 3.040818 1.378160 0.149750\n C 4.272758 1.585222 -0.629443\n N 3.140928 2.492147 -0.794168\n H 1.791070 -1.715947 -0.866161\n H 3.551403 -1.128026 -0.882447\n H 3.016125 1.705403 1.185902\n H 4.497728 0.887929 -1.429420\n H 5.140965 2.017676 -0.144987\n H 2.638068 2.267921 -1.647695"
  },
  {
    "path": "test/qm7/2351.xyz",
    "content": "19\ncharge = 0\n C 1.084530 -0.156316 0.223445\n C 2.576187 0.066187 -0.002215\n C 2.792008 1.135470 -1.071220\n N 3.172283 0.430288 1.282401\n C 3.187905 -1.244217 -0.481741\n C 4.575867 -1.622864 -0.169092\n N 3.452672 -2.313219 0.465331\n H 0.596686 0.772083 0.536237\n H 0.920852 -0.912229 0.994380\n H 0.601010 -0.495919 -0.694442\n H 2.320353 2.076908 -0.775797\n H 2.366747 0.831106 -2.031659\n H 3.859654 1.317892 -1.223082\n H 2.550157 1.036253 1.801288\n H 4.038570 0.937498 1.149874\n H 2.772403 -1.588129 -1.426763\n H 5.165250 -0.952297 0.448210\n H 5.148162 -2.215568 -0.874658\n H 3.342226 -1.913510 1.396493"
  },
  {
    "path": "test/qm7/2352.xyz",
    "content": "15\ncharge = 0\n C 1.054274 -0.164170 -0.004516\n C 2.582059 -0.083305 0.051623\n C 3.066183 -0.503388 1.362435\n N 3.440124 -0.865575 2.388019\n C 3.225781 -0.897890 -1.056847\n C 4.579874 -1.463574 -0.941987\n N 3.404653 -2.334720 -0.942097\n H 0.598459 0.447751 0.774519\n H 0.717358 -1.194098 0.122322\n H 0.706777 0.193439 -0.975274\n H 2.887217 0.962336 -0.077518\n H 2.882491 -0.580908 -2.038782\n H 5.110025 -1.320329 -0.005593\n H 5.207900 -1.536294 -1.822789\n H 3.210716 -2.647075 0.005784"
  },
  {
    "path": "test/qm7/2353.xyz",
    "content": "19\ncharge = 0\n C 0.307557 0.604331 -0.312796\n C 1.680292 0.091134 0.097672\n C 2.785790 1.078784 -0.271216\n N 2.863043 1.275683 -1.710996\n C 1.726458 -0.220219 1.570645\n C 1.328198 -1.546491 2.073497\n N 2.729992 -1.129214 2.115531\n H 0.303068 0.880651 -1.367625\n H 0.043103 1.493895 0.267591\n H -0.464073 -0.149025 -0.139078\n H 1.878569 -0.848963 -0.440768\n H 3.730491 0.737331 0.178982\n H 2.554157 2.045956 0.188887\n H 3.229648 0.446159 -2.162492\n H 3.493720 2.034094 -1.935548\n H 1.538827 0.637295 2.215490\n H 1.030949 -2.289110 1.338384\n H 0.850433 -1.648650 3.041743\n H 3.241788 -1.569751 1.356908"
  },
  {
    "path": "test/qm7/2354.xyz",
    "content": "19\ncharge = 0\n C 1.517179 -0.296927 -0.843375\n C 1.613276 0.070394 0.627030\n C 2.799658 0.959444 0.985748\n N 2.692280 1.327110 2.391144\n C 4.121112 0.269988 0.782836\n C 4.859261 0.390115 -0.485584\n N 5.348303 1.064308 0.715103\n H 1.469708 0.594867 -1.475232\n H 0.617967 -0.885400 -1.037870\n H 2.375621 -0.887976 -1.168416\n H 0.698315 0.592086 0.931629\n H 1.665821 -0.830418 1.246927\n H 2.786240 1.835764 0.308865\n H 3.488754 1.877713 2.686708\n H 1.857460 1.874124 2.560316\n H 4.235621 -0.642010 1.364486\n H 4.418066 0.994406 -1.272565\n H 5.475459 -0.431271 -0.834797\n H 5.114298 2.051892 0.663341"
  },
  {
    "path": "test/qm7/2355.xyz",
    "content": "22\ncharge = 0\n C 1.813939 0.020318 -0.626056\n C 3.037779 -0.768268 -1.061249\n C 3.429011 -0.535911 -2.511052\n N 3.829292 0.835147 -2.750152\n C 4.221663 1.093741 -4.119962\n C 4.646331 2.538147 -4.325634\n C 3.526771 3.540772 -4.101203\n H 1.582321 -0.154721 0.427217\n H 0.936713 -0.268920 -1.211981\n H 1.967564 1.090782 -0.770951\n H 2.862216 -1.839628 -0.919451\n H 3.890950 -0.517025 -0.418235\n H 2.568652 -0.750074 -3.157276\n H 4.216736 -1.256527 -2.797715\n H 4.599894 1.069781 -2.132827\n H 3.358876 0.874922 -4.761373\n H 5.033205 0.422236 -4.455298\n H 5.041038 2.639603 -5.341830\n H 5.485890 2.760766 -3.654759\n H 2.709486 3.375595 -4.809198\n H 3.879267 4.566315 -4.234167\n H 3.114324 3.446729 -3.095459"
  },
  {
    "path": "test/qm7/2356.xyz",
    "content": "18\ncharge = 0\n C 2.159554 0.993416 -1.452090\n C 2.336768 0.750791 -0.161372\n C 2.886729 1.734243 0.816946\n N 4.034523 1.184936 1.511041\n C 4.591256 2.077512 2.497474\n C 5.762585 1.505776 3.226826\n C 6.203756 0.259844 3.129160\n H 1.747782 0.245720 -2.120082\n H 2.414645 1.955206 -1.887114\n H 2.084830 -0.224509 0.249093\n H 2.121403 1.953826 1.573058\n H 3.101846 2.687411 0.302930\n H 4.748800 0.931754 0.837666\n H 3.804672 2.314364 3.227415\n H 4.891226 3.054493 2.071839\n H 6.276427 2.204793 3.883071\n H 5.706576 -0.468575 2.498746\n H 7.067613 -0.072701 3.692383"
  },
  {
    "path": "test/qm7/2357.xyz",
    "content": "16\ncharge = 0\n C 0.927978 -0.901317 -0.208318\n C 1.907291 -0.076359 0.132938\n C 2.793653 0.626636 -0.839461\n N 4.189028 0.349960 -0.556553\n C 5.087537 1.037134 -1.465644\n C 6.471834 0.638775 -1.264924\n C 7.611120 0.293628 -1.115320\n H 0.304630 -1.382424 0.536388\n H 0.709933 -1.120187 -1.249393\n H 2.115903 0.119562 1.182093\n H 2.648938 1.710881 -0.739638\n H 2.497316 0.363986 -1.870083\n H 4.359388 -0.647799 -0.597442\n H 4.997276 2.116005 -1.291001\n H 4.830390 0.875869 -2.528239\n H 8.622665 -0.006349 -0.975902"
  },
  {
    "path": "test/qm7/2358.xyz",
    "content": "14\ncharge = 0\n C 0.964785 -0.498919 0.583428\n C 2.126560 -0.266073 0.396668\n C 3.527743 0.030133 0.147827\n N 4.161344 -1.000731 -0.654056\n C 5.516075 -0.634959 -1.025677\n C 6.099444 -1.594920 -1.948244\n C 6.572689 -2.374521 -2.727398\n H -0.063798 -0.711167 0.756044\n H 4.055365 0.095602 1.107126\n H 3.596701 1.033786 -0.310048\n H 3.610544 -1.183432 -1.483740\n H 6.126552 -0.597359 -0.115282\n H 5.580302 0.370356 -1.480594\n H 6.994904 -3.071907 -3.411663"
  },
  {
    "path": "test/qm7/2359.xyz",
    "content": "20\ncharge = 0\n C 0.803886 0.068666 -0.126657\n C 2.310010 0.201419 -0.313773\n C 2.670622 0.022575 -1.788485\n N 2.693763 1.518036 0.199123\n C 3.066143 -0.825510 0.549633\n C 2.768232 -2.258257 0.262435\n C 3.654816 -3.150573 -0.157927\n H 0.283648 0.861225 -0.672962\n H 0.539247 0.158837 0.929007\n H 0.434243 -0.885690 -0.506122\n H 2.152385 0.766947 -2.400079\n H 2.399800 -0.970015 -2.156815\n H 3.746734 0.151271 -1.939580\n H 2.230256 2.244128 -0.336461\n H 3.690686 1.661127 0.076260\n H 2.821461 -0.598979 1.593641\n H 4.142104 -0.651814 0.430432\n H 1.743917 -2.584649 0.431948\n H 4.691557 -2.878997 -0.333920\n H 3.381410 -4.184447 -0.335327"
  },
  {
    "path": "test/qm7/2360.xyz",
    "content": "18\ncharge = 0\n C 0.914744 -0.074416 0.110715\n C 2.426155 -0.018740 -0.065616\n C 2.836250 -0.801871 -1.312890\n N 2.820981 1.385472 -0.116287\n C 3.084043 -0.631184 1.186985\n C 4.536290 -0.585601 1.167796\n C 5.736047 -0.530850 1.138521\n H 0.414481 0.372937 -0.752841\n H 0.612903 0.481130 1.000737\n H 0.564615 -1.105644 0.199817\n H 2.372379 -0.362913 -2.200511\n H 2.524565 -1.848935 -1.254242\n H 3.920378 -0.777323 -1.445101\n H 2.425512 1.827249 -0.938374\n H 3.830107 1.456666 -0.195944\n H 2.758138 -1.671084 1.292480\n H 2.723671 -0.084336 2.063802\n H 6.799441 -0.490557 1.124854"
  },
  {
    "path": "test/qm7/2361.xyz",
    "content": "22\ncharge = 0\n C 1.967132 1.078450 0.142721\n C 3.432674 0.872018 0.484823\n C 3.595597 0.506636 1.951660\n N 3.955082 -0.182537 -0.370806\n C 5.390291 -0.429583 -0.361524\n C 5.673383 -1.617546 -1.265378\n C 6.248684 0.769915 -0.757434\n H 1.531688 1.869743 0.756559\n H 1.405101 0.156307 0.311918\n H 1.842714 1.364326 -0.906155\n H 3.950137 1.833375 0.318601\n H 3.101390 -0.446463 2.157817\n H 3.149746 1.276132 2.586293\n H 4.645349 0.414195 2.238105\n H 3.656019 -0.016459 -1.325755\n H 5.659290 -0.718373 0.660868\n H 5.415833 -1.381346 -2.303766\n H 5.081781 -2.481813 -0.959177\n H 6.731407 -1.887653 -1.242107\n H 6.016769 1.086816 -1.779700\n H 7.311725 0.517688 -0.718475\n H 6.089018 1.623770 -0.095566"
  },
  {
    "path": "test/qm7/2362.xyz",
    "content": "20\ncharge = 0\n C 0.820797 -0.675634 -1.166265\n C 2.207283 -0.109518 -0.918164\n C 2.563528 0.924583 -1.974530\n N 2.240569 0.478542 0.414032\n C 3.568013 0.738442 0.938961\n C 3.486843 1.308130 2.315716\n C 4.087416 0.793607 3.379350\n H 0.755368 -1.123162 -2.159943\n H 0.070898 0.116529 -1.093800\n H 0.570963 -1.449591 -0.434499\n H 2.935547 -0.938904 -0.995737\n H 1.854685 1.755866 -1.938635\n H 2.529110 0.478757 -2.971506\n H 3.567909 1.328126 -1.831515\n H 1.753079 -0.132393 1.058977\n H 4.056770 1.470346 0.285586\n H 4.213318 -0.157766 0.945824\n H 2.874401 2.201535 2.415680\n H 4.693943 -0.104317 3.306644\n H 4.002750 1.252034 4.357904"
  },
  {
    "path": "test/qm7/2363.xyz",
    "content": "18\ncharge = 0\n C 0.813526 0.063253 0.198183\n C 2.315339 -0.146461 0.137524\n C 2.686818 -1.548792 0.592144\n N 2.761302 0.086789 -1.228917\n C 4.202101 0.203930 -1.374257\n C 4.567207 0.718242 -2.684831\n C 4.863623 1.162333 -3.759424\n H 0.440958 -0.095989 1.211906\n H 0.306692 -0.636119 -0.471470\n H 0.542072 1.079662 -0.101446\n H 2.793043 0.571910 0.831118\n H 2.240690 -2.289928 -0.075933\n H 2.323097 -1.728090 1.606416\n H 3.767618 -1.704775 0.601089\n H 2.329038 0.929341 -1.587637\n H 4.661979 -0.781562 -1.246405\n H 4.653933 0.858347 -0.606289\n H 5.128175 1.548008 -4.715381"
  },
  {
    "path": "test/qm7/2364.xyz",
    "content": "16\ncharge = 0\n C 1.096805 0.189374 0.220421\n C 2.568355 -0.050848 -0.147855\n C 2.840559 -1.484165 -0.165401\n N 3.033406 -2.617558 -0.166342\n C 2.970659 0.630258 -1.443069\n C 2.939165 2.126142 -1.405647\n C 3.328755 -0.048105 -2.526050\n H 0.850862 -0.307886 1.159332\n H 0.442481 -0.199486 -0.560960\n H 0.906054 1.256016 0.338317\n H 3.190417 0.368137 0.654632\n H 3.550804 2.511929 -0.583174\n H 1.925731 2.508781 -1.254256\n H 3.318145 2.544604 -2.337943\n H 3.360993 -1.131331 -2.541497\n H 3.607721 0.470928 -3.435919"
  },
  {
    "path": "test/qm7/2365.xyz",
    "content": "18\ncharge = 0\n C 1.148832 -0.081554 -0.152010\n C 2.609190 -0.153166 0.155503\n C 2.981689 -1.105575 1.256152\n N 2.440023 -0.640976 2.530436\n C 3.498418 0.600161 -0.510117\n C 4.931961 0.657135 -0.316240\n C 5.743702 1.434440 -1.035323\n H 0.787970 -1.043437 -0.534631\n H 0.928163 0.686409 -0.894489\n H 0.579720 0.126096 0.757885\n H 4.064427 -1.276485 1.271514\n H 2.516582 -2.074729 1.039705\n H 2.915210 0.204971 2.821022\n H 2.587241 -1.333441 3.253732\n H 3.114764 1.256421 -1.289883\n H 5.367703 0.036234 0.461172\n H 5.359890 2.074668 -1.823477\n H 6.812316 1.454949 -0.860231"
  },
  {
    "path": "test/qm7/2366.xyz",
    "content": "16\ncharge = 0\n C 0.865018 -0.122444 0.078790\n C 2.353097 -0.044168 0.119252\n C 2.957317 0.844949 1.166695\n N 2.332921 0.658820 2.471922\n C 3.106180 -0.711861 -0.766395\n C 4.522181 -0.702626 -0.803778\n C 5.724839 -0.719824 -0.870792\n H 0.482042 -0.542796 1.013546\n H 0.515983 -0.742978 -0.746992\n H 0.422762 0.874972 -0.030229\n H 2.892079 1.884171 0.798569\n H 4.020287 0.614850 1.254975\n H 1.429675 1.114261 2.510952\n H 2.903654 1.086033 3.189460\n H 2.616202 -1.311058 -1.529793\n H 6.787333 -0.733870 -0.925472"
  },
  {
    "path": "test/qm7/2367.xyz",
    "content": "20\ncharge = 0\n C 1.044331 -0.167309 0.034120\n C 2.506761 0.147546 0.337082\n C 2.818375 1.625285 0.081683\n N 2.665024 1.946631 -1.328973\n C 2.910609 -0.268247 1.731351\n C 2.255131 0.427574 2.884940\n C 3.819600 -1.219605 1.924907\n H 0.802323 0.142251 -0.983391\n H 0.374538 0.369784 0.711309\n H 0.843974 -1.235944 0.137240\n H 3.127473 -0.432842 -0.357584\n H 3.821644 1.846220 0.478026\n H 2.111311 2.246110 0.641861\n H 3.398714 1.506475 -1.871517\n H 2.744818 2.943689 -1.480711\n H 1.168469 0.304915 2.861347\n H 2.451041 1.504169 2.863594\n H 2.619035 0.037735 3.836257\n H 4.296335 -1.723952 1.090770\n H 4.115164 -1.529515 2.921778"
  },
  {
    "path": "test/qm7/2368.xyz",
    "content": "20\ncharge = 0\n C 1.020881 0.236357 -0.230958\n C 2.435607 0.320728 0.320200\n C 2.630284 1.575311 1.164432\n N 2.469934 2.781981 0.363845\n C 2.788695 -0.940572 1.115117\n C 4.231803 -1.060537 1.477151\n C 4.709405 -1.234392 2.701884\n H 0.751474 1.161906 -0.740990\n H 0.302792 0.078272 0.580674\n H 0.917118 -0.594913 -0.933185\n H 3.133041 0.384555 -0.528530\n H 3.601590 1.514123 1.676145\n H 1.863464 1.587893 1.948454\n H 3.246974 2.879679 -0.279188\n H 2.476721 3.603775 0.954200\n H 2.508527 -1.809100 0.505452\n H 2.172847 -0.987378 2.021089\n H 4.933584 -1.009109 0.644687\n H 4.050377 -1.291859 3.563123\n H 5.772681 -1.330330 2.889610"
  },
  {
    "path": "test/qm7/2369.xyz",
    "content": "18\ncharge = 0\n C 1.089297 0.092368 -0.163151\n C 2.556271 -0.018105 0.218357\n C 2.771275 0.240461 1.705226\n N 2.424823 1.611460 2.051921\n C 3.110636 -1.390928 -0.184913\n C 4.552197 -1.518183 -0.046918\n C 5.745442 -1.609839 0.055807\n H 0.679424 1.040601 0.185958\n H 0.509759 -0.715127 0.296633\n H 0.951335 0.028332 -1.245572\n H 3.123429 0.740537 -0.336636\n H 3.803759 -0.032009 1.966490\n H 2.112565 -0.427588 2.273013\n H 3.116233 2.250961 1.678224\n H 2.426114 1.735910 3.055961\n H 2.839332 -1.594142 -1.226302\n H 2.620886 -2.168292 0.414721\n H 6.802113 -1.696947 0.146271"
  },
  {
    "path": "test/qm7/2370.xyz",
    "content": "20\ncharge = 0\n C 3.012250 0.670734 1.032820\n C 2.419755 0.359807 -0.330532\n C 3.067741 -0.836100 -1.041855\n N 2.366963 -1.234320 -2.262044\n C 4.500547 -0.559866 -1.374165\n C 5.547017 -1.200676 -0.871626\n C 6.971460 -0.913841 -1.201998\n H 2.499389 1.511499 1.505351\n H 4.072546 0.921370 0.956986\n H 2.925328 -0.189473 1.703189\n H 2.495619 1.237133 -0.985241\n H 1.348837 0.148264 -0.225757\n H 3.038071 -1.693594 -0.357691\n H 2.475644 -0.517127 -2.971237\n H 1.372028 -1.310474 -2.080530\n H 4.669386 0.249625 -2.087956\n H 5.367880 -2.008540 -0.163073\n H 7.059066 -0.094998 -1.918835\n H 7.460205 -1.795260 -1.629285\n H 7.539856 -0.645464 -0.305631"
  },
  {
    "path": "test/qm7/2371.xyz",
    "content": "22\ncharge = 0\n C 1.143279 0.138843 0.326018\n C 2.655067 0.289563 0.342496\n C 3.226420 0.901980 -0.939208\n N 2.756784 2.254121 -1.221360\n C 4.763606 0.856888 -0.971153\n C 5.285611 1.117684 -2.376687\n C 5.406443 1.818054 0.022226\n H 0.780721 -0.333194 1.241852\n H 0.817349 -0.479645 -0.515873\n H 0.641771 1.106458 0.241582\n H 3.115394 -0.693001 0.497522\n H 2.950739 0.905552 1.199969\n H 2.881714 0.280621 -1.776735\n H 2.865363 2.845570 -0.405327\n H 1.772545 2.252444 -1.453385\n H 5.047939 -0.163453 -0.683570\n H 4.966232 2.103749 -2.720784\n H 4.905832 0.375797 -3.084688\n H 6.377799 1.078583 -2.404187\n H 5.191888 2.856511 -0.246016\n H 6.492975 1.702278 0.016024\n H 5.066418 1.649595 1.046964"
  },
  {
    "path": "test/qm7/2372.xyz",
    "content": "20\ncharge = 0\n C 1.118351 -0.081893 0.182579\n C 2.506579 0.191084 0.737302\n C 3.393063 0.985389 -0.219800\n N 2.885531 2.314123 -0.560507\n C 4.829694 1.141652 0.233258\n C 5.766738 1.662961 -0.810777\n C 5.241825 0.853700 1.464035\n H 0.531243 -0.689969 0.874070\n H 1.170595 -0.621658 -0.767854\n H 0.557975 0.841197 0.011931\n H 2.997479 -0.760423 0.965809\n H 2.422149 0.734892 1.685389\n H 3.428696 0.428966 -1.168488\n H 2.770589 2.864448 0.283614\n H 1.980086 2.250614 -1.007690\n H 5.841577 0.957042 -1.645373\n H 6.767498 1.822507 -0.407381\n H 5.390236 2.600741 -1.224963\n H 4.576396 0.470293 2.227614\n H 6.279208 0.992743 1.748930"
  },
  {
    "path": "test/qm7/2373.xyz",
    "content": "18\ncharge = 0\n C 2.855162 0.798423 -1.097583\n C 2.471695 -0.084090 0.076138\n C 3.011563 0.405366 1.428865\n N 2.539076 -0.362864 2.578038\n C 4.472636 0.434014 1.431713\n C 5.675033 0.432831 1.413452\n C 7.126018 0.444274 1.409225\n H 2.430670 0.420343 -2.030122\n H 3.940024 0.844546 -1.213168\n H 2.491584 1.820682 -0.958039\n H 2.826923 -1.107760 -0.084903\n H 1.380127 -0.137122 0.161255\n H 2.660807 1.437064 1.571036\n H 2.934195 -1.295764 2.549734\n H 1.531339 -0.461923 2.528185\n H 7.525761 -0.210666 0.630949\n H 7.520892 0.104235 2.369882\n H 7.508675 1.452128 1.229121"
  },
  {
    "path": "test/qm7/2374.xyz",
    "content": "20\ncharge = 0\n C 2.801484 -0.567025 -1.540060\n C 2.386861 -0.033432 -0.178901\n C 2.882685 -0.848915 1.021709\n N 2.381624 -2.216132 1.085434\n C 4.408384 -0.895645 1.129223\n C 5.044791 0.446693 1.256835\n C 6.004634 0.922040 0.475150\n H 2.355215 0.026583 -2.340792\n H 2.476364 -1.600998 -1.687453\n H 3.884860 -0.532687 -1.676569\n H 1.292702 0.011728 -0.123813\n H 2.740391 0.997845 -0.071624\n H 2.513171 -0.342952 1.923194\n H 2.733163 -2.758793 0.304738\n H 1.370659 -2.227145 1.016803\n H 4.830406 -1.426721 0.268636\n H 4.642640 -1.499043 2.013516\n H 4.680284 1.068967 2.073932\n H 6.403349 0.340302 -0.350736\n H 6.433454 1.904740 0.634476"
  },
  {
    "path": "test/qm7/2375.xyz",
    "content": "18\ncharge = 0\n C 1.115980 -0.283468 -0.199488\n C 2.622756 -0.309206 -0.014147\n C 3.073219 0.023529 1.407716\n N 2.616084 -0.901998 2.434622\n C 4.601361 0.103505 1.511051\n C 5.201461 1.129196 0.677017\n C 5.688607 1.987833 -0.006931\n H 0.842542 -0.501255 -1.234035\n H 0.705243 0.699373 0.049942\n H 0.614616 -1.024542 0.429053\n H 3.089722 0.400828 -0.703955\n H 3.015017 -1.300310 -0.278514\n H 2.675547 1.010685 1.672343\n H 2.879814 -1.852173 2.194497\n H 1.606840 -0.887578 2.505581\n H 5.029174 -0.872056 1.246518\n H 4.860376 0.283112 2.558248\n H 6.125850 2.747626 -0.610148"
  },
  {
    "path": "test/qm7/2376.xyz",
    "content": "20\ncharge = 0\n C 3.002160 -1.674988 -0.126061\n C 3.197654 -0.480097 0.790537\n C 3.783117 0.743988 0.082280\n N 3.810436 1.892444 0.980639\n C 2.515109 2.473898 1.264384\n C 5.183004 0.476092 -0.374334\n C 5.588454 0.489619 -1.635886\n H 2.570331 -2.517908 0.417757\n H 3.947286 -2.005643 -0.562428\n H 2.326233 -1.432950 -0.951355\n H 3.856643 -0.736553 1.626712\n H 2.235457 -0.203920 1.231108\n H 3.161424 0.947632 -0.810765\n H 4.409963 2.598779 0.573738\n H 1.933648 1.825487 1.923042\n H 1.908234 2.667269 0.363667\n H 2.654875 3.420323 1.789979\n H 5.894739 0.266820 0.423067\n H 4.900052 0.699985 -2.448913\n H 6.619110 0.286812 -1.904257"
  },
  {
    "path": "test/qm7/2377.xyz",
    "content": "18\ncharge = 0\n C 2.788818 -1.223897 -1.171921\n C 2.388539 -0.130594 -0.198882\n C 2.931495 1.251413 -0.564504\n N 2.374613 2.253253 0.330730\n C 2.717628 3.618819 -0.010586\n C 4.401463 1.256535 -0.596265\n C 5.603052 1.282571 -0.576053\n H 2.367005 -2.184826 -0.870389\n H 3.874209 -1.333748 -1.222444\n H 2.427718 -1.005771 -2.180957\n H 2.734157 -0.382208 0.809990\n H 1.300689 -0.035909 -0.148356\n H 2.578590 1.497385 -1.575181\n H 2.676440 2.048703 1.276392\n H 2.288633 3.866397 -0.985622\n H 3.798942 3.813614 -0.057908\n H 2.275090 4.293786 0.724229\n H 6.667260 1.303736 -0.566183"
  },
  {
    "path": "test/qm7/2378.xyz",
    "content": "22\ncharge = 0\n C 2.512253 2.694243 -0.568038\n C 2.936396 2.430355 -2.002487\n C 3.649439 1.097520 -2.183295\n N 4.876107 0.967694 -1.415121\n C 5.245931 -0.420295 -1.262742\n C 5.956307 1.754730 -1.981306\n C 7.144863 1.919027 -1.052613\n H 2.006414 3.657958 -0.473992\n H 3.376070 2.692380 0.098867\n H 1.823550 1.920814 -0.215275\n H 3.565227 3.251430 -2.361593\n H 2.058921 2.424819 -2.657988\n H 3.833554 0.917772 -3.259979\n H 2.972430 0.303190 -1.851507\n H 4.424257 -0.972425 -0.802074\n H 6.114499 -0.518190 -0.610337\n H 5.488142 -0.907997 -2.226064\n H 5.562037 2.746302 -2.213585\n H 6.292478 1.320993 -2.944107\n H 6.824892 2.325146 -0.090442\n H 7.870341 2.607283 -1.492527\n H 7.664003 0.976651 -0.868186"
  },
  {
    "path": "test/qm7/2379.xyz",
    "content": "22\ncharge = 0\n C 1.010592 0.323168 -0.333069\n C 2.473386 0.130808 0.027031\n C 2.881595 0.913321 1.260942\n N 4.272607 0.683567 1.592088\n C 4.803639 1.513469 2.662973\n C 4.247235 1.078520 4.009811\n C 6.318758 1.419141 2.651401\n H 0.742304 -0.245606 -1.225881\n H 0.783750 1.374764 -0.529649\n H 0.357412 -0.008618 0.478807\n H 3.102557 0.439032 -0.817477\n H 2.687135 -0.928539 0.199348\n H 2.259054 0.594666 2.103675\n H 2.660943 1.986189 1.102138\n H 4.833176 0.827308 0.759770\n H 4.524194 2.573618 2.509246\n H 4.506241 0.033979 4.202082\n H 3.160483 1.172855 4.052017\n H 4.661866 1.694468 4.811458\n H 6.634363 0.383669 2.804065\n H 6.753773 2.033459 3.442313\n H 6.730539 1.763242 1.697820"
  },
  {
    "path": "test/qm7/2380.xyz",
    "content": "20\ncharge = 0\n C 0.882491 -0.516007 -0.176599\n C 2.390581 -0.339216 -0.213736\n C 2.879487 0.233948 -1.530043\n N 4.314752 0.422566 -1.529136\n C 4.834671 0.924430 -2.785492\n C 6.312202 1.120075 -2.713106\n C 7.183018 0.587220 -3.558358\n H 0.554318 -0.934158 0.777286\n H 0.540801 -1.188667 -0.968251\n H 0.369440 0.440173 -0.312421\n H 2.877514 -1.306990 -0.041492\n H 2.718183 0.318813 0.596708\n H 2.411562 1.212124 -1.696671\n H 2.538335 -0.414146 -2.359163\n H 4.775527 -0.451730 -1.302841\n H 4.353767 1.893622 -2.974020\n H 4.588230 0.280641 -3.648299\n H 6.661175 1.740653 -1.890729\n H 6.858433 -0.044956 -4.379604\n H 8.248002 0.767286 -3.467413"
  },
  {
    "path": "test/qm7/2381.xyz",
    "content": "18\ncharge = 0\n C 0.980471 -0.131444 -0.234908\n C 2.493019 -0.061105 -0.116397\n C 2.966506 1.204284 0.571720\n N 4.408551 1.229613 0.698793\n C 4.894107 2.447755 1.318525\n C 6.346776 2.525434 1.303266\n C 7.543868 2.600280 1.270064\n H 0.664337 -1.048168 -0.736784\n H 0.585526 0.712428 -0.807359\n H 0.505701 -0.113291 0.749992\n H 2.942505 -0.115179 -1.115471\n H 2.873148 -0.923266 0.439411\n H 2.538144 1.251272 1.580726\n H 2.574203 2.085850 0.030304\n H 4.841884 1.120163 -0.210523\n H 4.547037 2.469182 2.358546\n H 4.492835 3.361965 0.843729\n H 8.606093 2.661726 1.248667"
  },
  {
    "path": "test/qm7/2382.xyz",
    "content": "21\ncharge = 0\n C 0.708146 0.237652 0.545181\n C 2.225568 0.233475 0.479652\n C 2.869791 0.632328 1.793489\n N 4.315351 0.584104 1.714975\n C 4.975851 1.040264 2.920798\n C 6.472977 0.814127 2.836991\n N 7.028107 1.455951 1.650274\n H 0.267103 -0.048420 -0.412033\n H 0.323583 1.228095 0.804153\n H 0.343623 -0.464712 1.300053\n H 2.560639 0.921050 -0.306677\n H 2.592576 -0.758402 0.198417\n H 2.549378 -0.061852 2.580022\n H 2.497121 1.629692 2.093503\n H 4.619550 1.176133 0.949310\n H 4.578247 0.470329 3.767756\n H 4.780939 2.107110 3.126443\n H 6.670298 -0.266755 2.871124\n H 6.940038 1.259076 3.720065\n H 6.899101 0.857768 0.843456\n H 8.025201 1.591286 1.749650"
  },
  {
    "path": "test/qm7/2383.xyz",
    "content": "15\ncharge = 0\n C 1.388536 -0.735508 0.766128\n C 2.299075 -0.079008 0.062210\n C 2.993783 -0.636580 -1.134700\n N 4.436773 -0.592921 -0.947354\n C 5.199243 -1.044252 -2.084609\n C 4.947676 -2.440565 -2.483372\n N 4.724067 -3.536688 -2.750385\n H 0.902609 -0.286674 1.624597\n H 1.090529 -1.745831 0.502814\n H 2.590463 0.928589 0.349528\n H 2.763508 -0.016518 -2.010938\n H 2.616189 -1.647920 -1.349458\n H 4.691181 -1.120270 -0.120757\n H 6.267064 -0.939669 -1.876211\n H 4.980103 -0.404686 -2.945313"
  },
  {
    "path": "test/qm7/2384.xyz",
    "content": "13\ncharge = 0\n C 0.954835 -0.099579 0.113782\n C 2.153500 -0.064304 0.126621\n C 3.605638 -0.012950 0.117779\n N 4.172080 -1.247303 -0.408665\n C 5.610340 -1.228029 -0.510329\n C 6.155681 -0.178148 -1.388462\n N 6.531299 0.654265 -2.087497\n H -0.109198 -0.130329 0.107843\n H 3.967900 0.118069 1.144217\n H 3.923637 0.879554 -0.445468\n H 3.751778 -1.464936 -1.303620\n H 5.959871 -2.195657 -0.877953\n H 6.044128 -1.093071 0.485542"
  },
  {
    "path": "test/qm7/2385.xyz",
    "content": "17\ncharge = 0\n C 1.092829 0.336621 0.068615\n C 2.582559 0.288094 0.038480\n C 3.270657 -0.841751 -0.138658\n N 4.647198 -0.964493 -0.186998\n C 5.448096 0.225412 -0.059625\n C 5.272610 -2.186520 -0.341356\n N 4.796614 -3.356575 -0.440771\n H 0.697437 0.986920 -0.718496\n H 0.724995 0.735517 1.019541\n H 0.657446 -0.655592 -0.068214\n H 3.105740 1.230050 0.169290\n H 2.733989 -1.774585 -0.268733\n H 5.208750 0.944156 -0.849958\n H 6.501391 -0.039727 -0.137361\n H 5.281328 0.710787 0.907709\n H 6.357446 -2.075301 -0.380497\n H 3.781427 -3.388205 -0.388198"
  },
  {
    "path": "test/qm7/2386.xyz",
    "content": "17\ncharge = 0\n C 1.275766 0.521727 0.302482\n C 2.677949 0.029238 0.201545\n C 3.055926 -1.206288 0.524889\n N 4.347939 -1.689380 0.441478\n C 4.770470 -2.962280 0.767567\n C 6.244798 -3.182849 0.568174\n N 4.063687 -3.926437 1.202063\n H 1.198428 1.378393 0.980054\n H 0.607139 -0.258205 0.673155\n H 0.895627 0.854230 -0.669063\n H 3.426226 0.733036 -0.159546\n H 2.325073 -1.921282 0.886339\n H 5.050314 -1.050652 0.110441\n H 6.763223 -2.298405 0.193246\n H 6.395198 -4.001669 -0.136060\n H 6.696828 -3.478327 1.515485\n H 3.082111 -3.684458 1.304450"
  },
  {
    "path": "test/qm7/2387.xyz",
    "content": "17\ncharge = 0\n C 1.409858 -0.016206 0.361170\n C 2.849644 0.368281 0.501773\n C 3.237086 1.642451 0.605546\n N 3.702436 -0.731756 0.526181\n C 5.032893 -0.828017 0.143049\n C 5.628702 -2.169193 0.454092\n N 5.742621 0.062209 -0.418454\n H 1.232259 -0.524010 -0.591518\n H 0.766112 0.859994 0.417120\n H 1.111940 -0.704290 1.160102\n H 2.493053 2.425526 0.557446\n H 4.261813 1.939302 0.777151\n H 3.259939 -1.608768 0.744234\n H 5.046697 -2.975053 -0.003719\n H 5.646576 -2.342867 1.533592\n H 6.644295 -2.202715 0.068411\n H 5.206855 0.907021 -0.599778"
  },
  {
    "path": "test/qm7/2388.xyz",
    "content": "21\ncharge = 0\n C 1.228520 -0.062353 0.203546\n C 2.743373 -0.162904 0.194131\n C 3.183470 -1.612583 0.065548\n N 3.260535 0.635518 -0.909832\n C 4.665538 0.978329 -0.812455\n C 5.127793 1.701424 -2.063299\n N 4.300973 2.875304 -2.322002\n H 0.802526 -0.657223 1.014005\n H 0.820469 -0.427139 -0.743082\n H 0.900355 0.972261 0.340542\n H 3.117758 0.223000 1.160888\n H 2.807922 -2.035394 -0.869903\n H 2.796345 -2.205739 0.897656\n H 4.270604 -1.712524 0.069829\n H 2.740540 1.505526 -0.941517\n H 5.252843 0.061949 -0.705553\n H 4.877774 1.607614 0.069304\n H 5.134145 0.990026 -2.901083\n H 6.158446 2.032816 -1.909102\n H 3.462138 2.604325 -2.820098\n H 4.787441 3.532956 -2.916134"
  },
  {
    "path": "test/qm7/2389.xyz",
    "content": "21\ncharge = 0\n C 0.821146 0.273427 0.023638\n C 2.345566 0.301510 -0.000329\n C 2.820405 0.560547 -1.432245\n N 2.782328 1.351856 0.922639\n C 2.945072 -1.026984 0.475812\n C 2.560708 -1.470203 1.875568\n N 3.359145 -2.626415 2.265710\n H 0.417344 1.207607 -0.379182\n H 0.446399 0.158917 1.041277\n H 0.434610 -0.545008 -0.588487\n H 2.436851 1.518155 -1.796755\n H 2.481597 -0.220606 -2.119324\n H 3.913011 0.594482 -1.476051\n H 2.402800 2.246718 0.633943\n H 3.792559 1.440766 0.892713\n H 4.038492 -0.950105 0.439468\n H 2.671372 -1.807897 -0.244658\n H 1.477515 -1.657359 1.921791\n H 2.770392 -0.655022 2.571980\n H 3.138413 -3.421347 1.676915\n H 3.142465 -2.901218 3.215567"
  },
  {
    "path": "test/qm7/2390.xyz",
    "content": "19\ncharge = 0\n C 1.025617 -0.510166 -0.017459\n C 2.461136 0.001908 0.000529\n C 3.049566 0.084719 -1.403096\n N 2.589994 1.263060 0.730168\n C 3.386114 1.343647 1.925758\n C 1.958576 2.385059 0.290320\n N 1.955071 3.558719 0.788876\n H 0.979947 -1.497504 -0.483186\n H 0.372505 0.154932 -0.587455\n H 0.627099 -0.588102 0.995902\n H 3.059365 -0.717950 0.565340\n H 2.483310 0.775587 -2.032278\n H 3.025517 -0.896094 -1.883985\n H 4.085392 0.428044 -1.371627\n H 3.820600 0.368739 2.140944\n H 2.785979 1.646757 2.792488\n H 4.205868 2.064644 1.818852\n H 1.380882 2.224741 -0.621047\n H 2.518752 3.614769 1.635246"
  },
  {
    "path": "test/qm7/2391.xyz",
    "content": "19\ncharge = 0\n C 1.318901 -0.922356 -0.474692\n C 2.306275 0.193879 -0.150360\n C 2.866016 0.830904 -1.409805\n N 1.721557 1.222713 0.681658\n C 1.459487 1.084207 2.019206\n C 0.696139 2.233812 2.609937\n N 1.812331 0.118593 2.776597\n H 1.808557 -1.728150 -1.027392\n H 0.499841 -0.537901 -1.089323\n H 0.889276 -1.343371 0.436133\n H 3.145501 -0.232926 0.412249\n H 2.066889 1.298558 -1.994575\n H 3.338080 0.078466 -2.043903\n H 3.607191 1.594838 -1.167576\n H 1.253459 1.973810 0.203012\n H 1.215517 3.179464 2.432647\n H 0.590164 2.076596 3.680281\n H -0.298897 2.309042 2.161285\n H 2.314108 -0.602386 2.262641"
  },
  {
    "path": "test/qm7/2392.xyz",
    "content": "17\ncharge = 0\n C 1.074382 -0.480531 0.291398\n C 2.482515 -0.702458 -0.227772\n C 2.610429 -2.058977 -0.899925\n N 2.792568 0.370485 -1.172054\n C 4.172590 0.476650 -1.579482\n C 5.128046 0.683347 -0.476666\n N 5.835760 0.853041 0.414045\n H 0.803027 -1.255698 1.010207\n H 0.355378 -0.504247 -0.531652\n H 0.985428 0.485470 0.796849\n H 3.174230 -0.676356 0.631175\n H 1.947485 -2.116494 -1.766957\n H 2.339096 -2.851813 -0.199911\n H 3.630728 -2.262188 -1.232697\n H 2.487357 1.255378 -0.785752\n H 4.279677 1.310594 -2.277796\n H 4.475203 -0.421994 -2.122611"
  },
  {
    "path": "test/qm7/2393.xyz",
    "content": "21\ncharge = 0\n C 1.004493 0.299731 0.071743\n C 2.410232 -0.273619 0.206923\n C 2.562018 -1.054842 1.512658\n N 1.747040 -2.261463 1.528273\n C 2.773262 -1.086801 -1.032492\n C 4.203920 -1.588568 -1.076818\n N 4.479448 -2.203605 -2.369534\n H 0.728189 0.893208 0.948249\n H 0.261589 -0.494673 -0.049162\n H 0.927427 0.944794 -0.806675\n H 3.108841 0.571383 0.276108\n H 2.343189 -0.368262 2.346748\n H 3.605326 -1.359453 1.631511\n H 0.764488 -2.029592 1.601994\n H 1.972055 -2.832264 2.332363\n H 2.604436 -0.473461 -1.923934\n H 2.093181 -1.943366 -1.101304\n H 4.381844 -2.267575 -0.229700\n H 4.889858 -0.741857 -0.955756\n H 3.863623 -2.996505 -2.509589\n H 5.425242 -2.564010 -2.397606"
  },
  {
    "path": "test/qm7/2395.xyz",
    "content": "21\ncharge = 0\n C 0.789646 0.179491 0.228545\n C 2.116339 -0.189513 -0.412664\n C 2.756379 -1.457924 0.157446\n N 1.935340 -2.658321 0.039614\n C 4.115091 -1.712506 -0.482523\n C 4.935947 -2.782190 0.212489\n N 6.214752 -2.959917 -0.467163\n H 0.394925 1.109920 -0.185319\n H 0.898219 0.318839 1.308523\n H 0.032201 -0.591875 0.066279\n H 2.820946 0.640851 -0.292134\n H 1.982579 -0.322305 -1.494257\n H 2.913966 -1.297188 1.233298\n H 1.689888 -2.815725 -0.932587\n H 1.067164 -2.555703 0.549460\n H 4.694001 -0.784331 -0.505502\n H 3.957440 -2.000772 -1.532227\n H 4.336088 -3.698179 0.288931\n H 5.146316 -2.455137 1.236893\n H 6.061088 -3.321342 -1.401749\n H 6.777286 -3.649062 0.016536"
  },
  {
    "path": "test/qm7/2396.xyz",
    "content": "15\ncharge = 0\n C 2.218498 0.413743 -1.310177\n C 2.660194 0.030130 0.099370\n C 3.160413 1.194482 0.898437\n N 2.244759 2.143028 1.203488\n C 4.468497 1.297470 1.247263\n C 4.927816 2.399149 1.995314\n N 5.245142 3.323679 2.613490\n H 1.869366 -0.467290 -1.851894\n H 3.047393 0.852029 -1.869226\n H 1.405660 1.142367 -1.296739\n H 3.450020 -0.720737 0.052083\n H 1.822131 -0.429208 0.637337\n H 1.266868 1.935930 1.121504\n H 2.504669 2.905392 1.807762\n H 5.176366 0.537856 0.949580"
  },
  {
    "path": "test/qm7/2397.xyz",
    "content": "21\ncharge = 0\n C 0.924629 0.107353 -0.036689\n C 2.440913 0.043172 0.022656\n C 3.067217 -0.858340 -1.040763\n N 2.741848 -0.487313 -2.414456\n C 4.595962 -0.911440 -0.896888\n C 5.177219 -2.150632 -1.563308\n N 5.158969 0.339504 -1.399488\n H 0.523513 0.731766 0.764789\n H 0.479583 -0.887489 0.066957\n H 0.574153 0.530875 -0.981418\n H 2.748479 -0.320048 1.010209\n H 2.871763 1.044779 -0.084859\n H 2.690194 -1.878094 -0.892257\n H 2.837457 0.516550 -2.523209\n H 1.782803 -0.718764 -2.634702\n H 4.819235 -0.950015 0.175478\n H 4.903124 -2.167800 -2.621581\n H 4.802525 -3.068831 -1.100909\n H 6.267960 -2.157293 -1.487152\n H 5.162701 0.310956 -2.413678\n H 6.124553 0.430133 -1.110021"
  },
  {
    "path": "test/qm7/2398.xyz",
    "content": "17\ncharge = 0\n C 2.988018 1.538970 -0.561219\n C 2.557564 0.196006 -0.000394\n C 3.066737 -0.071158 1.415048\n N 2.534514 -1.311796 1.931948\n C 2.892744 -1.600159 3.307145\n C 4.545099 -0.032455 1.448347\n N 5.695039 -0.061838 1.479575\n H 2.585712 1.682363 -1.565542\n H 4.075729 1.618336 -0.623459\n H 2.626443 2.362078 0.061000\n H 2.903423 -0.612911 -0.652824\n H 1.468317 0.123532 0.046420\n H 2.720491 0.738101 2.070158\n H 2.811392 -2.075765 1.327121\n H 2.468784 -0.832500 3.959909\n H 3.976092 -1.642579 3.490103\n H 2.455183 -2.556705 3.596037"
  },
  {
    "path": "test/qm7/2399.xyz",
    "content": "19\ncharge = 0\n C 1.441378 0.978229 -0.517533\n C 2.718490 1.231114 0.264574\n C 3.728168 0.103036 0.090051\n N 4.970331 0.292124 0.802011\n C 5.889144 1.296529 0.338557\n C 5.151075 -0.267195 2.032375\n N 6.072227 -0.064371 2.887153\n H 0.723861 1.789664 -0.381946\n H 0.957389 0.051546 -0.196306\n H 1.642572 0.890173 -1.588980\n H 2.495398 1.341712 1.330840\n H 3.170584 2.175488 -0.056853\n H 3.948440 -0.030179 -0.976558\n H 3.286387 -0.837250 0.434106\n H 5.699213 1.497930 -0.716283\n H 6.919830 0.942052 0.433187\n H 5.802689 2.241674 0.890250\n H 4.382716 -1.006516 2.271617\n H 6.725618 0.655531 2.584026"
  },
  {
    "path": "test/qm7/2400.xyz",
    "content": "19\ncharge = 0\n C 2.005184 1.785688 -0.175365\n C 1.949732 0.267076 -0.134548\n C 3.313465 -0.399417 -0.196483\n N 4.102750 -0.089382 0.967938\n C 5.394063 -0.519581 1.128651\n C 5.975244 -0.223869 2.479977\n N 6.114460 -1.099027 0.248850\n H 1.003029 2.217226 -0.131576\n H 2.478456 2.132959 -1.097635\n H 2.580885 2.191801 0.658937\n H 1.356742 -0.103558 -0.975568\n H 1.427771 -0.068305 0.770291\n H 3.845031 -0.044613 -1.088127\n H 3.191093 -1.486393 -0.310939\n H 3.595370 0.139550 1.806093\n H 5.957427 0.850060 2.683925\n H 7.002475 -0.578179 2.509552\n H 5.404017 -0.723210 3.268448\n H 5.601436 -1.251625 -0.617010"
  },
  {
    "path": "test/qm7/2401.xyz",
    "content": "17\ncharge = 0\n C 0.410769 0.276637 0.031356\n C 1.928760 0.299885 -0.013118\n C 2.507866 -0.942283 -0.661139\n N 3.957894 -0.869257 -0.723142\n C 4.589365 -2.024394 -1.310052\n C 4.351969 -3.290514 -0.593523\n N 4.149694 -4.250403 0.007017\n H 0.015498 1.175686 0.508077\n H 0.042135 -0.586044 0.592602\n H -0.013129 0.222072 -0.975062\n H 2.323905 0.388351 1.006214\n H 2.281690 1.179507 -0.559843\n H 2.134775 -1.026993 -1.688957\n H 2.154297 -1.837259 -0.122830\n H 4.336356 -0.700692 0.201464\n H 5.669726 -1.867064 -1.365335\n H 4.234758 -2.148745 -2.337928"
  },
  {
    "path": "test/qm7/2402.xyz",
    "content": "17\ncharge = 0\n C 1.251436 0.511160 -0.206296\n C 2.671349 0.177287 0.098584\n C 3.054001 -0.521317 1.166273\n N 4.353466 -0.854215 1.489561\n C 4.721276 -1.572126 2.589582\n N 5.926890 -1.852644 2.842971\n C 6.199111 -2.614220 4.029754\n H 1.092453 1.593608 -0.254133\n H 0.577723 0.110017 0.554403\n H 0.939942 0.104790 -1.174330\n H 3.428107 0.530552 -0.599108\n H 2.319391 -0.886262 1.879023\n H 5.105081 -0.558122 0.885914\n H 3.875193 -1.876193 3.221384\n H 6.717895 -3.541709 3.767960\n H 5.296952 -2.876646 4.603895\n H 6.870445 -2.053638 4.687762"
  },
  {
    "path": "test/qm7/2403.xyz",
    "content": "19\ncharge = 0\n C 1.430066 -0.139196 -0.449005\n C 2.738937 0.244789 0.231102\n C 2.611385 1.542543 1.007023\n N 3.247132 -0.825108 1.089400\n C 3.906416 -1.942078 0.469892\n N 2.545254 -1.010103 2.206963\n C 2.627731 -2.092304 2.879196\n H 1.101055 0.649177 -1.130198\n H 0.650541 -0.292397 0.301192\n H 1.535747 -1.060682 -1.027142\n H 3.507059 0.380925 -0.537373\n H 1.863318 1.447014 1.794347\n H 2.310383 2.349185 0.334786\n H 3.562127 1.811594 1.471013\n H 3.215188 -2.772131 0.255775\n H 4.699381 -2.327887 1.118211\n H 4.362788 -1.613245 -0.462779\n H 2.054913 -2.139572 3.797685\n H 3.239579 -2.951322 2.607219"
  },
  {
    "path": "test/qm7/2404.xyz",
    "content": "21\ncharge = 0\n C 1.013270 -0.258070 -0.057578\n C 2.526217 -0.318443 0.062337\n C 3.070337 0.290585 1.353443\n N 2.668974 -0.393077 2.576667\n C 4.591769 0.373479 1.336839\n N 5.083207 1.233051 0.280663\n C 6.526887 1.272740 0.208500\n H 0.672949 -0.685721 -1.003238\n H 0.655664 0.775403 -0.016830\n H 0.515681 -0.813172 0.742984\n H 2.991175 0.199022 -0.781516\n H 2.863833 -1.361996 0.008072\n H 2.686123 1.318279 1.434579\n H 2.961122 -1.364395 2.541825\n H 1.661067 -0.397430 2.668442\n H 5.000497 -0.632282 1.167028\n H 4.929069 0.683110 2.339674\n H 4.726238 2.170396 0.423850\n H 6.905219 0.290023 -0.087137\n H 7.016757 1.543290 1.158954\n H 6.840363 1.988828 -0.553868"
  },
  {
    "path": "test/qm7/2405.xyz",
    "content": "19\ncharge = 0\n C 1.948888 1.330366 -0.746061\n C 2.261720 0.097928 0.097160\n C 2.952571 0.445826 1.386133\n N 2.173346 0.932000 2.406330\n C 0.742466 0.778779 2.495974\n N 4.224599 0.336482 1.438247\n C 4.885642 0.724049 2.656126\n H 1.482085 1.044565 -1.691249\n H 2.868804 1.873581 -0.971147\n H 1.272748 2.020050 -0.234688\n H 2.946005 -0.554048 -0.445400\n H 1.346809 -0.471291 0.289045\n H 2.650880 1.060618 3.281831\n H 0.248575 1.164880 1.603111\n H 0.380581 1.362456 3.343489\n H 0.424421 -0.261401 2.640502\n H 5.958320 0.551686 2.559085\n H 4.545509 0.146613 3.532041\n H 4.745119 1.790280 2.892762"
  },
  {
    "path": "test/qm7/2406.xyz",
    "content": "19\ncharge = 0\n C 1.700655 -0.616282 -1.572559\n C 2.238330 0.318253 -0.503719\n C 3.191938 -0.363831 0.468959\n N 4.399621 -0.797565 -0.183737\n C 4.727457 -2.015919 -0.072166\n N 5.878468 -2.526578 -0.584682\n C 6.720415 -1.733049 -1.442045\n H 1.021398 -0.096254 -2.252103\n H 1.149660 -1.450302 -1.126305\n H 2.515038 -1.035092 -2.167844\n H 1.409397 0.747962 0.069050\n H 2.766563 1.154477 -0.972587\n H 2.668444 -1.199923 0.967475\n H 3.458821 0.354643 1.253604\n H 4.124117 -2.754350 0.475404\n H 5.925986 -3.525243 -0.672283\n H 6.226389 -1.467193 -2.383740\n H 7.633713 -2.287398 -1.659012\n H 6.980699 -0.802326 -0.936531"
  },
  {
    "path": "test/qm7/2407.xyz",
    "content": "19\ncharge = 0\n C 0.612358 -0.261639 1.032385\n C 2.118365 -0.389123 1.183588\n C 2.867130 0.351850 0.083149\n N 4.307812 0.293867 0.185230\n C 4.981241 -0.939849 -0.110130\n N 4.830331 1.159973 1.052709\n C 6.020124 1.020942 1.496037\n H 0.084701 -0.796753 1.824516\n H 0.272526 -0.668879 0.075532\n H 0.298900 0.785188 1.074306\n H 2.402945 -1.447263 1.174143\n H 2.437781 0.013899 2.149700\n H 2.595128 1.409907 0.100923\n H 2.579264 -0.043780 -0.897277\n H 4.368662 -1.520875 -0.798603\n H 5.171395 -1.542798 0.790975\n H 5.945427 -0.745998 -0.591471\n H 6.383969 1.793556 2.162328\n H 6.687740 0.199087 1.241452"
  },
  {
    "path": "test/qm7/2408.xyz",
    "content": "14\ncharge = 0\n C 0.913068 -0.078753 -0.081972\n C 2.413632 -0.049951 -0.011897\n C 3.168821 -0.389131 -1.151887\n N 3.813017 -0.669123 -2.072529\n C 3.101255 0.304342 1.112914\n N 2.484330 0.812103 2.226659\n N 4.462349 0.179018 1.242795\n H 0.584537 -0.685081 -0.926030\n H 0.475543 0.917525 -0.210859\n H 0.477550 -0.526222 0.817948\n H 1.478786 0.804081 2.217625\n H 2.886064 0.536738 3.109085\n H 4.938978 -0.104717 0.399397\n H 4.916969 0.945272 1.715652"
  },
  {
    "path": "test/qm7/2409.xyz",
    "content": "14\ncharge = 0\n C 1.043326 -0.177147 -0.116198\n C 2.548515 -0.041456 0.154986\n C 2.913485 1.364321 0.254757\n N 3.178832 2.479759 0.335584\n C 2.979025 -0.800201 1.412724\n N 2.969270 -2.158739 1.243258\n N 3.345293 -0.293402 2.514341\n H 0.764756 0.384420 -1.008163\n H 0.469670 0.204416 0.729028\n H 0.772049 -1.221628 -0.274872\n H 3.105406 -0.456671 -0.693297\n H 2.384036 -2.564263 0.535546\n H 3.072487 -2.694553 2.089611\n H 3.374560 0.721052 2.473495"
  },
  {
    "path": "test/qm7/2410.xyz",
    "content": "15\ncharge = 0\n C 3.187215 -1.374860 -0.368227\n C 2.690314 -0.140546 -0.408186\n C 3.369683 0.994808 0.182844\n N 2.857812 2.157201 0.120804\n N 3.666308 3.131841 0.752352\n C 3.519509 4.421344 0.066780\n C 2.819957 4.180957 1.333227\n H 2.666029 -2.212423 -0.815220\n H 4.135721 -1.584705 0.115833\n H 1.741509 0.068779 -0.892495\n H 4.329334 0.834762 0.682409\n H 2.924749 4.410104 -0.839191\n H 4.426652 5.012887 0.036111\n H 1.751299 4.006859 1.285186\n H 3.196589 4.590192 2.262983"
  },
  {
    "path": "test/qm7/2411.xyz",
    "content": "15\ncharge = 0\n C 3.136133 -0.198089 -0.841311\n C 2.486585 0.462709 0.109750\n C 3.119758 1.367163 1.085488\n N 2.482762 2.163311 1.848469\n N 4.515777 1.355576 1.092371\n C 5.213037 1.728977 2.293879\n C 5.220390 0.320663 1.828305\n H 2.609821 -0.839386 -1.538348\n H 4.209357 -0.102309 -0.955797\n H 1.407158 0.373231 0.197718\n H 1.483228 2.097968 1.670142\n H 4.597903 1.977434 3.151759\n H 6.091002 2.347785 2.146029\n H 4.619009 -0.389426 2.388309\n H 6.094990 -0.095196 1.339547"
  },
  {
    "path": "test/qm7/2412.xyz",
    "content": "13\ncharge = 0\n C 1.386683 -0.627540 1.536346\n C 2.469400 -0.438514 1.050320\n C 3.709231 -0.200961 0.398422\n N 4.807991 -0.261986 1.036183\n N 5.910383 0.008049 0.194095\n C 7.079263 -0.757161 0.650447\n C 6.971338 0.669644 0.966776\n H 0.436633 -0.799131 1.985029\n H 3.692655 0.036027 -0.667905\n H 7.719443 -1.101168 -0.152829\n H 6.898959 -1.460940 1.454452\n H 7.529583 1.407396 0.403301\n H 6.717627 0.936394 1.985952"
  },
  {
    "path": "test/qm7/2413.xyz",
    "content": "17\ncharge = 0\n C 0.997358 -0.022868 -0.001721\n C 2.463991 -0.175416 0.231509\n C 3.272863 -0.877833 -0.818979\n N 2.933840 0.303376 1.312502\n N 4.335072 0.113147 1.450227\n C 4.916143 1.231265 2.196031\n C 4.676044 -0.053653 2.864528\n H 0.528458 -1.004485 -0.123801\n H 0.816129 0.530469 -0.928713\n H 0.528748 0.501060 0.829940\n H 2.641780 -1.193684 -1.650353\n H 3.773225 -1.751314 -0.396891\n H 4.061743 -0.224262 -1.195756\n H 4.238904 2.044452 2.431642\n H 5.912411 1.515722 1.878254\n H 3.837364 -0.104510 3.549707\n H 5.490207 -0.743476 3.053563"
  },
  {
    "path": "test/qm7/2414.xyz",
    "content": "15\ncharge = 0\n C 0.938726 0.065000 -0.080621\n C 2.458996 0.002508 -0.029267\n C 3.024468 0.178344 -1.379641\n N 3.483275 0.348301 -2.420780\n N 2.962957 0.949058 0.949448\n C 4.334801 1.402818 0.861899\n C 3.215056 2.316455 0.540039\n H 0.540810 -0.688443 -0.761470\n H 0.608336 1.048044 -0.420081\n H 0.545665 -0.109897 0.921053\n H 2.766217 -0.994313 0.306151\n H 4.937239 1.061454 0.024148\n H 4.855673 1.481541 1.809364\n H 3.085050 2.572421 -0.508514\n H 2.902240 3.076219 1.247063"
  },
  {
    "path": "test/qm7/2415.xyz",
    "content": "19\ncharge = 0\n C 0.622378 0.374578 0.074904\n C 2.099345 0.054548 0.180304\n C 2.969868 1.217435 -0.279851\n N 2.787977 1.474646 -1.699793\n N 2.439495 -0.259035 1.558107\n C 2.163964 -1.609991 1.992651\n C 3.554077 -1.159156 1.759627\n H 0.380174 0.688215 -0.940856\n H 0.368838 1.185159 0.762946\n H 0.011365 -0.493525 0.333030\n H 2.321887 -0.813503 -0.472532\n H 4.011614 1.004759 0.004316\n H 2.667770 2.109628 0.276662\n H 3.228224 0.749660 -2.253248\n H 3.221235 2.349581 -1.963110\n H 1.742237 -2.298380 1.263274\n H 1.780944 -1.719708 3.001392\n H 4.055287 -1.550886 0.876667\n H 4.207804 -0.931917 2.594708"
  },
  {
    "path": "test/qm7/2416.xyz",
    "content": "17\ncharge = 0\n C 1.516103 0.571575 -0.576872\n C 2.906079 -0.006873 -0.333438\n C 2.864627 -1.222102 0.525208\n N 3.480050 -1.270477 1.629140\n N 3.302662 -2.515066 2.292268\n C 4.513740 -2.856950 3.042817\n C 3.341751 -2.316796 3.743164\n H 1.566655 1.434149 -1.244143\n H 1.058242 0.894979 0.360440\n H 0.852696 -0.166184 -1.035642\n H 3.560508 0.730226 0.136306\n H 3.356180 -0.279787 -1.295701\n H 2.275032 -2.081947 0.188984\n H 5.358957 -2.192084 2.906785\n H 4.738534 -3.916499 3.070210\n H 3.396765 -1.287738 4.079349\n H 2.679008 -2.967315 4.301297"
  },
  {
    "path": "test/qm7/2417.xyz",
    "content": "17\ncharge = 0\n C 2.090130 0.141319 -0.668570\n C 2.401634 -0.129869 0.799986\n C 2.931625 -1.521353 1.024224\n N 2.301984 -2.499304 1.532546\n N 4.220578 -1.710078 0.520191\n C 5.370422 -1.256464 1.278103\n C 5.078764 -2.702934 1.103733\n H 1.721404 1.160402 -0.802697\n H 1.326625 -0.547028 -1.037588\n H 2.982157 0.013867 -1.283239\n H 1.505340 0.005220 1.410354\n H 3.144918 0.592917 1.152729\n H 1.357160 -2.218439 1.783559\n H 5.188046 -0.835269 2.263093\n H 6.159001 -0.778464 0.706740\n H 4.680335 -3.245116 1.954446\n H 5.662676 -3.286986 0.401162"
  },
  {
    "path": "test/qm7/2418.xyz",
    "content": "15\ncharge = 0\n C 0.954074 -0.032761 -0.046815\n C 2.467882 0.109811 0.074052\n C 2.962832 1.501301 -0.225243\n N 2.175347 2.409112 -0.617895\n N 2.689450 3.621665 -0.951638\n C 2.951121 -0.307919 1.388496\n C 3.348998 -0.640850 2.471406\n H 0.630214 0.251284 -1.048018\n H 0.450545 0.618784 0.667599\n H 0.659863 -1.064310 0.149739\n H 2.937308 -0.562083 -0.660466\n H 4.037127 1.679244 -0.092211\n H 3.564324 3.861259 -0.493563\n H 1.993524 4.342065 -0.843343\n H 3.696889 -0.940400 3.431491"
  },
  {
    "path": "test/qm7/2419.xyz",
    "content": "17\ncharge = 0\n C 2.823401 -0.169353 -1.466771\n C 2.464838 -0.025131 0.006908\n C 2.849788 -1.249038 0.749400\n N 3.183034 -2.166187 1.358897\n N 3.002291 1.176905 0.613239\n C 2.420855 1.440924 1.912831\n C 4.449400 1.223984 0.662645\n H 2.273388 -1.002996 -1.905319\n H 3.886928 -0.360924 -1.609660\n H 2.553929 0.750585 -1.986997\n H 1.374574 0.046002 0.085256\n H 1.331579 1.469103 1.833677\n H 2.759187 2.417159 2.265043\n H 2.694079 0.689291 2.671393\n H 4.871853 1.122489 -0.337201\n H 4.884961 0.443501 1.307633\n H 4.754596 2.196466 1.052616"
  },
  {
    "path": "test/qm7/2420.xyz",
    "content": "21\ncharge = 0\n C 0.991696 -0.111541 0.460148\n C 2.357826 -0.248687 -0.205668\n C 2.669750 -1.708556 -0.532722\n N 2.839269 -2.477149 0.691698\n N 2.577588 0.594783 -1.377360\n C 1.659926 0.378084 -2.470853\n C 2.687342 1.996652 -1.057888\n H 0.943020 -0.775144 1.324542\n H 0.187821 -0.395713 -0.224604\n H 0.805524 0.910197 0.798083\n H 3.117720 0.069876 0.520895\n H 3.543653 -1.723400 -1.199739\n H 1.833504 -2.151539 -1.083461\n H 3.714997 -2.236845 1.140467\n H 2.873664 -3.467929 0.491797\n H 1.624438 -0.678553 -2.741178\n H 2.011967 0.928380 -3.347463\n H 0.629092 0.714000 -2.263386\n H 3.424378 2.141193 -0.263984\n H 1.738926 2.458439 -0.731092\n H 3.031011 2.545574 -1.939021"
  },
  {
    "path": "test/qm7/2421.xyz",
    "content": "17\ncharge = 0\n C 2.751018 -0.091887 2.132632\n C 3.400783 -0.517159 0.819236\n C 2.667862 0.006078 -0.362810\n N 3.233366 0.755768 -1.217565\n N 2.369375 1.140664 -2.241404\n C 2.939968 1.880033 -3.101897\n C 2.203379 2.403854 -4.276562\n H 3.278189 -0.527073 2.983793\n H 1.708618 -0.416671 2.184090\n H 2.768371 0.994493 2.242606\n H 3.409229 -1.612791 0.761773\n H 4.437282 -0.178347 0.766093\n H 1.611482 -0.257470 -0.485206\n H 3.996345 2.138458 -2.978651\n H 1.168343 2.064275 -4.264569\n H 2.682036 2.075158 -5.204456\n H 2.225934 3.498206 -4.283814"
  },
  {
    "path": "test/qm7/2422.xyz",
    "content": "19\ncharge = 0\n C 3.337324 -1.082645 -1.058739\n C 2.632419 -0.128914 -0.100697\n C 3.018398 1.295646 -0.320765\n N 3.528736 1.975363 0.629030\n N 3.831047 3.282036 0.479275\n C 4.862080 3.711694 1.391650\n C 3.875076 3.853546 -0.839421\n H 3.003930 -2.111633 -0.905778\n H 4.419696 -1.051240 -0.913350\n H 3.134375 -0.820399 -2.100928\n H 2.856440 -0.386480 0.936840\n H 1.547180 -0.231976 -0.229552\n H 2.834212 1.711991 -1.314932\n H 4.675846 3.250443 2.360250\n H 4.828703 4.797740 1.499928\n H 5.871346 3.423991 1.058427\n H 2.885789 3.833634 -1.304337\n H 4.577159 3.322939 -1.503848\n H 4.187935 4.894176 -0.759054"
  },
  {
    "path": "test/qm7/2423.xyz",
    "content": "19\ncharge = 0\n C 2.807200 -1.556887 -0.312409\n C 2.598592 -0.092454 0.059715\n C 3.293337 0.861681 -0.885646\n N 2.677796 1.577193 -1.751035\n N 4.666587 0.890613 -0.850440\n C 5.409461 0.566827 0.341061\n C 5.333024 1.798720 -1.753868\n H 2.255723 -2.211415 0.366137\n H 3.860490 -1.841162 -0.274006\n H 2.453882 -1.746897 -1.328158\n H 2.914182 0.084431 1.092099\n H 1.533386 0.144290 0.026385\n H 1.681137 1.391993 -1.708256\n H 4.973374 -0.279129 0.868203\n H 5.474379 1.412778 1.041469\n H 6.428271 0.288835 0.061924\n H 4.834377 1.778084 -2.720327\n H 6.374187 1.488110 -1.863597\n H 5.309506 2.835380 -1.392141"
  },
  {
    "path": "test/qm7/2424.xyz",
    "content": "17\ncharge = 0\n C 1.714187 -0.693295 -1.093759\n C 1.709784 0.164424 0.169063\n C 2.899288 -0.099186 1.055024\n N 2.892751 -0.822672 2.105674\n N 4.105232 0.448040 0.684987\n C 4.383071 1.293553 -0.362252\n C 5.587848 1.783173 -0.654608\n H 0.819979 -0.501757 -1.690139\n H 1.729342 -1.754138 -0.836220\n H 2.585754 -0.492661 -1.719690\n H 0.816329 -0.051980 0.757922\n H 1.655491 1.225391 -0.092509\n H 1.960215 -1.179066 2.286541\n H 4.863449 0.189093 1.299629\n H 3.528070 1.560354 -0.970938\n H 6.467401 1.540087 -0.069320\n H 5.711009 2.446339 -1.498216"
  },
  {
    "path": "test/qm7/2425.xyz",
    "content": "15\ncharge = 0\n C 2.052206 -0.868617 1.226509\n C 2.335657 -0.076075 -0.048445\n C 2.852853 -0.938880 -1.170404\n N 2.122663 -1.566628 -2.020196\n N 0.785273 -1.427658 -1.957596\n C 4.264874 -1.086153 -1.289561\n C 5.465403 -1.166238 -1.316645\n H 1.671373 -0.215129 2.014410\n H 2.963943 -1.344784 1.592422\n H 1.316380 -1.659879 1.061261\n H 3.079512 0.694642 0.162401\n H 1.434938 0.448353 -0.385797\n H 0.320766 -2.158440 -2.470111\n H 0.368713 -1.240956 -1.053905\n H 6.525056 -1.250346 -1.364944"
  },
  {
    "path": "test/qm7/2426.xyz",
    "content": "19\ncharge = 0\n C 1.394403 1.725453 0.209432\n C 2.671849 0.926700 0.019179\n C 2.431293 -0.376622 -0.717655\n N 3.661660 -1.097452 -0.875301\n N 3.661989 -2.270984 -1.498059\n C 4.748640 -2.918315 -1.642127\n C 4.773497 -4.233389 -2.335677\n H 1.586968 2.659344 0.741146\n H 0.657362 1.160566 0.786212\n H 0.939488 1.978139 -0.751923\n H 3.121793 0.709798 0.994914\n H 3.402853 1.524334 -0.537618\n H 1.985187 -0.166407 -1.699087\n H 1.703464 -0.983337 -0.162160\n H 4.523716 -0.713438 -0.512547\n H 5.695768 -2.517686 -1.255576\n H 3.767533 -4.499192 -2.661522\n H 5.148946 -5.025465 -1.678726\n H 5.430509 -4.211564 -3.211915"
  },
  {
    "path": "test/qm7/2427.xyz",
    "content": "20\ncharge = 0\n C 2.120048 0.552953 -1.042084\n C 2.231019 -0.435011 0.101538\n N 3.084004 -1.549115 -0.254299\n C 2.960292 -2.767649 0.518076\n C 2.547377 -2.739065 -0.907740\n C 1.083161 -2.863883 -1.244412\n C 3.465980 -3.324431 -1.947513\n H 1.532925 1.425092 -0.744982\n H 1.634358 0.100063 -1.909696\n H 3.111539 0.890489 -1.350351\n H 1.227056 -0.749028 0.426873\n H 2.694162 0.052024 0.966170\n H 2.164119 -2.813082 1.259993\n H 3.889069 -3.244432 0.819289\n H 0.432695 -2.451843 -0.472867\n H 0.822161 -3.918969 -1.361694\n H 0.854893 -2.363911 -2.190496\n H 4.507440 -3.184862 -1.655982\n H 3.315825 -2.833961 -2.914047\n H 3.277088 -4.393869 -2.079605"
  },
  {
    "path": "test/qm7/2428.xyz",
    "content": "18\ncharge = 0\n C 2.064673 1.269704 -0.223170\n C 2.331077 -0.204512 -0.005555\n N 2.995691 -0.787637 -1.155054\n C 2.862661 -2.211502 -1.322102\n C 2.123552 -1.275338 -2.214381\n C 2.533138 -1.032727 -3.604402\n C 1.689840 -0.865673 -4.614943\n H 1.591127 1.710499 0.656825\n H 1.402631 1.425891 -1.078399\n H 2.997332 1.802016 -0.418902\n H 1.387011 -0.730837 0.220448\n H 2.987419 -0.345674 0.859373\n H 2.268949 -2.761090 -0.594132\n H 3.739244 -2.733936 -1.691554\n H 1.052042 -1.208470 -2.025988\n H 3.606614 -0.995979 -3.773853\n H 0.614670 -0.891330 -4.466251\n H 2.042439 -0.699295 -5.625538"
  },
  {
    "path": "test/qm7/2429.xyz",
    "content": "16\ncharge = 0\n C 2.422404 1.255927 -0.103688\n C 2.525290 -0.239420 0.104934\n N 3.080270 -0.891371 -1.066898\n C 2.773352 -2.287994 -1.230744\n C 2.109960 -1.265477 -2.087669\n C 2.455122 -1.078833 -3.467434\n C 2.719504 -0.936058 -4.629937\n H 2.032596 1.743655 0.792370\n H 1.753237 1.490729 -0.935066\n H 3.402388 1.678773 -0.331480\n H 1.536209 -0.656465 0.363835\n H 3.192736 -0.459792 0.943946\n H 2.148158 -2.769572 -0.481390\n H 3.560546 -2.902470 -1.652453\n H 1.064345 -1.071916 -1.851040\n H 2.963504 -0.805216 -5.657397"
  },
  {
    "path": "test/qm7/2430.xyz",
    "content": "19\ncharge = 0\n C 2.630019 0.856186 0.902634\n C 1.967129 0.193721 -0.286523\n N 2.826661 0.241914 -1.453719\n C 2.165292 0.139984 -2.737862\n C 2.726549 1.430606 -2.270332\n C 3.996431 1.996879 -2.835457\n N 3.694368 2.869420 -3.959447\n H 1.993831 0.788015 1.787936\n H 2.819649 1.914346 0.705032\n H 3.585754 0.377452 1.124617\n H 0.992491 0.671420 -0.487642\n H 1.766066 -0.859734 -0.066414\n H 1.082495 0.036437 -2.742634\n H 2.686977 -0.442646 -3.491760\n H 1.994615 2.178079 -1.963679\n H 4.669438 1.158605 -3.069274\n H 4.492439 2.595692 -2.064031\n H 3.291025 2.334827 -4.719592\n H 4.537470 3.301706 -4.314245"
  },
  {
    "path": "test/qm7/2431.xyz",
    "content": "15\ncharge = 0\n C 3.396968 -0.488267 0.577460\n C 2.293289 0.137782 -0.246061\n N 2.839982 0.969754 -1.305090\n C 1.991468 2.007308 -1.823621\n C 3.132643 2.340794 -0.926599\n C 4.341887 2.931297 -1.433821\n N 5.300240 3.428141 -1.830474\n H 2.977096 -1.138247 1.347727\n H 4.001105 0.275146 1.073902\n H 4.058169 -1.082140 -0.055621\n H 1.611847 0.715734 0.401495\n H 1.693128 -0.638102 -0.730152\n H 1.000075 2.129172 -1.392457\n H 2.072949 2.205866 -2.886001\n H 2.877655 2.652572 0.084122"
  },
  {
    "path": "test/qm7/2432.xyz",
    "content": "20\ncharge = 0\n C 1.190840 0.060306 0.133258\n C 2.692959 -0.110885 0.026780\n N 3.097967 -0.835904 -1.150900\n C 4.535287 -1.059525 -1.326525\n C 4.225767 -2.449516 -1.892299\n C 2.844905 -2.287141 -1.234510\n C 1.626604 -2.729833 -2.007404\n H 0.937838 0.677635 0.998281\n H 0.686229 -0.900413 0.257239\n H 0.793323 0.539242 -0.763985\n H 3.075363 -0.601834 0.943541\n H 3.170162 0.874334 -0.018516\n H 5.072613 -1.121537 -0.366658\n H 5.042883 -0.334298 -1.968424\n H 4.847505 -3.279626 -1.560984\n H 4.156790 -2.453538 -2.981255\n H 2.845532 -2.744815 -0.229199\n H 1.612011 -2.253033 -2.990078\n H 0.698729 -2.473184 -1.491732\n H 1.641995 -3.814756 -2.147420"
  },
  {
    "path": "test/qm7/2433.xyz",
    "content": "20\ncharge = 0\n C 2.566416 1.538019 0.282947\n C 2.224234 0.174972 -0.284652\n N 2.897726 -0.021480 -1.552125\n C 2.446160 -1.064950 -2.462578\n C 1.329942 -2.016552 -2.134209\n C 2.199938 0.366038 -2.762700\n C 2.960764 1.131160 -3.803728\n H 2.092813 1.683073 1.256821\n H 2.220896 2.334033 -0.381814\n H 3.646485 1.643723 0.400438\n H 1.130246 0.079212 -0.362860\n H 2.563531 -0.607899 0.401930\n H 3.278091 -1.535015 -2.985711\n H 1.658356 -2.782174 -1.425249\n H 0.459642 -1.513907 -1.711264\n H 1.004036 -2.529603 -3.042652\n H 1.163132 0.679570 -2.622356\n H 3.982336 0.754162 -3.877917\n H 3.012420 2.193919 -3.551452\n H 2.484926 1.039490 -4.784091"
  },
  {
    "path": "test/qm7/2434.xyz",
    "content": "16\ncharge = 0\n C 0.944598 -0.377350 -0.079600\n C 2.425270 -0.037137 -0.067464\n N 2.926786 0.376001 -1.358058\n C 2.905818 1.651190 -1.843001\n C 3.372346 1.632086 -3.133452\n C 3.682996 0.286931 -3.443364\n C 3.393442 -0.460701 -2.329595\n H 0.617102 -0.682202 0.917226\n H 0.739167 -1.195064 -0.773009\n H 0.350029 0.484965 -0.387118\n H 3.011392 -0.899609 0.259321\n H 2.624915 0.768715 0.643116\n H 2.566260 2.469863 -1.227570\n H 3.489819 2.491121 -3.775436\n H 4.085985 -0.090462 -4.370217\n H 3.487484 -1.519966 -2.146861"
  },
  {
    "path": "test/qm7/2435.xyz",
    "content": "14\ncharge = 0\n C 2.566196 -1.193254 0.406163\n C 2.311794 0.007075 -0.099987\n N 3.016935 0.649022 -1.113068\n C 2.695320 1.898141 -1.589461\n C 3.581689 2.228845 -2.573025\n C 4.482824 1.138719 -2.704898\n C 4.112046 0.186380 -1.798027\n H 1.937472 -1.579163 1.195930\n H 3.382217 -1.817243 0.065846\n H 1.483495 0.601177 0.269368\n H 1.857310 2.438459 -1.178686\n H 3.586255 3.148330 -3.136671\n H 5.312219 1.062660 -3.390638\n H 4.536838 -0.779746 -1.584956"
  },
  {
    "path": "test/qm7/2436.xyz",
    "content": "20\ncharge = 0\n C 2.560631 -1.288022 0.970181\n C 2.376152 -0.005699 0.182463\n N 2.740786 1.176395 0.927320\n C 2.714691 2.389560 0.133517\n C 2.856657 3.507227 1.163206\n C 2.298374 2.892369 2.463400\n C 1.893827 1.473396 2.066917\n H 2.356324 -2.154350 0.337098\n H 1.884222 -1.340703 1.826040\n H 3.585178 -1.365251 1.340847\n H 1.329271 0.063875 -0.175254\n H 3.007283 -0.038858 -0.711466\n H 1.753641 2.488634 -0.408295\n H 3.512715 2.380662 -0.613544\n H 2.318932 4.406199 0.857856\n H 3.905516 3.781080 1.288010\n H 1.451664 3.452178 2.863733\n H 3.067226 2.868004 3.237251\n H 0.823577 1.444462 1.781405\n H 2.039633 0.750013 2.871224"
  },
  {
    "path": "test/qm7/2437.xyz",
    "content": "18\ncharge = 0\n C 3.378231 0.801720 0.919980\n C 2.496573 -0.124642 0.105723\n N 2.589517 0.122658 -1.311028\n C 1.971841 -0.892287 -2.151833\n C 1.588474 -0.132837 -3.380334\n C 1.684594 1.170743 -3.162636\n C 2.146429 1.433445 -1.764696\n H 3.321263 0.548248 1.980912\n H 3.071153 1.844835 0.813710\n H 4.418926 0.720529 0.598382\n H 1.449670 -0.044639 0.460953\n H 2.803990 -1.160408 0.282374\n H 1.072024 -1.341358 -1.686525\n H 2.667616 -1.717276 -2.350035\n H 1.253128 -0.607114 -4.293715\n H 1.442638 1.957556 -3.865665\n H 1.311610 1.835845 -1.155809\n H 2.955293 2.171902 -1.713068"
  },
  {
    "path": "test/qm7/2438.xyz",
    "content": "20\ncharge = 0\n C 2.860684 -1.236564 0.069202\n C 2.606295 0.255561 0.135455\n N 3.058513 0.929060 -1.052137\n C 2.915625 2.383699 -1.125572\n C 4.260378 2.452839 -1.873777\n C 4.140341 2.502195 -3.380961\n C 4.499267 1.044031 -1.297387\n H 2.499894 -1.731913 0.973282\n H 3.929031 -1.450238 -0.021621\n H 2.354827 -1.674297 -0.793898\n H 3.090909 0.675851 1.039414\n H 1.532315 0.445001 0.239312\n H 2.968920 2.867441 -0.136921\n H 2.020606 2.737536 -1.648018\n H 4.948336 3.219594 -1.514599\n H 3.450551 1.732377 -3.735889\n H 5.109550 2.336114 -3.859312\n H 3.766118 3.473767 -3.715214\n H 5.088914 1.072621 -0.366228\n H 4.924649 0.288021 -1.964840"
  },
  {
    "path": "test/qm7/2439.xyz",
    "content": "15\ncharge = 0\n C 1.086862 0.307141 -0.535166\n C 2.507312 -0.083051 -0.175591\n N 2.949369 -1.271154 -0.870655\n C 3.853184 -1.357605 -1.867192\n C 3.916685 -2.681686 -2.235173\n C 2.997252 -3.316256 -1.386658\n N 2.415882 -2.453767 -0.565972\n H 0.786536 1.192589 0.029308\n H 0.400761 -0.506020 -0.296014\n H 0.999658 0.531073 -1.600388\n H 2.591787 -0.274340 0.896676\n H 3.209719 0.713940 -0.427290\n H 4.376859 -0.487316 -2.230682\n H 4.539543 -3.120137 -2.997205\n H 2.736990 -4.363010 -1.334407"
  },
  {
    "path": "test/qm7/2440.xyz",
    "content": "13\ncharge = 0\n C 0.987639 -0.134683 -0.040743\n C 2.045255 0.545676 0.374094\n N 2.840997 0.192214 1.465872\n C 3.928551 0.870984 1.911243\n C 4.409016 0.186110 2.995222\n C 3.531314 -0.906943 3.127040\n N 2.589857 -0.896177 2.202402\n H 0.430678 0.216130 -0.898082\n H 0.668606 -1.037356 0.462491\n H 2.384840 1.452186 -0.112625\n H 4.263511 1.773047 1.424043\n H 5.263975 0.435726 3.601204\n H 3.549271 -1.700504 3.859459"
  },
  {
    "path": "test/qm7/2441.xyz",
    "content": "17\ncharge = 0\n C 1.170628 0.265181 0.360461\n C 2.605654 -0.146461 0.102606\n N 2.860995 -1.506965 0.518458\n C 2.219894 -2.573053 -0.251479\n C 3.121347 -3.767814 0.040168\n C 4.387515 -3.036673 0.380236\n N 4.200382 -1.801691 0.632215\n H 1.024330 1.311751 0.085393\n H 0.919558 0.146212 1.416607\n H 0.465916 -0.329024 -0.226348\n H 3.292792 0.485687 0.667084\n H 2.848013 -0.016199 -0.966969\n H 2.240740 -2.324253 -1.326606\n H 1.183385 -2.717953 0.051854\n H 3.217038 -4.460899 -0.796364\n H 2.770369 -4.339497 0.908733\n H 5.370753 -3.474629 0.495060"
  },
  {
    "path": "test/qm7/2442.xyz",
    "content": "15\ncharge = 0\n C 3.543663 -0.341838 -1.147674\n C 2.637998 -0.028233 0.029234\n N 3.004826 1.189091 0.719064\n C 2.837349 2.471518 0.268429\n C 3.373928 3.275321 1.234829\n N 3.867512 2.522544 2.261531\n C 3.631013 1.282740 1.918024\n H 3.231035 -1.273061 -1.625161\n H 4.579726 -0.452080 -0.822029\n H 3.506297 0.451726 -1.896269\n H 2.673522 -0.835694 0.763622\n H 1.598279 0.057898 -0.298381\n H 2.356599 2.689482 -0.671419\n H 3.425403 4.353355 1.246528\n H 3.883061 0.405742 2.497483"
  },
  {
    "path": "test/qm7/2443.xyz",
    "content": "13\ncharge = 0\n C 2.277724 -1.472273 0.255780\n C 2.135036 -0.155193 0.306345\n N 2.921687 0.735178 1.039417\n C 2.745716 2.101299 1.069876\n C 3.713905 2.582374 1.895751\n N 4.483770 1.555851 2.377439\n C 3.988161 0.472147 1.850641\n H 1.600190 -2.054326 -0.352677\n H 3.046793 -2.006647 0.798097\n H 1.351258 0.343245 -0.252061\n H 1.960887 2.580698 0.508398\n H 3.901871 3.608177 2.171911\n H 4.353703 -0.529121 2.015502"
  },
  {
    "path": "test/qm7/2444.xyz",
    "content": "15\ncharge = 0\n C 1.729320 0.493680 -0.862799\n C 2.394803 0.024849 0.194432\n N 2.855516 0.725035 1.285659\n C 3.576971 0.121472 2.398473\n C 3.834131 1.349270 3.301628\n N 3.244815 2.503321 2.622699\n C 2.738708 2.070328 1.541758\n H 1.434862 -0.192112 -1.643858\n H 1.462219 1.534982 -0.987927\n H 2.627901 -1.033861 0.251141\n H 4.501345 -0.349788 2.051571\n H 2.966411 -0.643302 2.887556\n H 4.900724 1.526809 3.460873\n H 3.378581 1.236650 4.288701\n H 2.228482 2.705257 0.826792"
  },
  {
    "path": "test/qm7/2445.xyz",
    "content": "19\ncharge = 0\n C 2.534567 -1.015483 0.920858\n C 2.369074 0.094777 -0.096447\n N 3.049565 1.296903 0.305522\n C 2.946116 2.477481 -0.556577\n C 2.930243 3.361785 0.699601\n N 4.223799 3.932039 0.992565\n C 2.524707 2.063604 1.439821\n H 2.022077 -1.922006 0.591699\n H 2.113142 -0.729305 1.888202\n H 3.591486 -1.247187 1.068387\n H 1.290857 0.288594 -0.264250\n H 2.784471 -0.219571 -1.060063\n H 1.992476 2.524158 -1.105718\n H 3.774411 2.625607 -1.255490\n H 2.184409 4.157133 0.709504\n H 4.925855 3.200403 1.006640\n H 4.224959 4.365853 1.907960\n H 1.430305 1.974074 1.546012\n H 2.997782 1.865251 2.406773"
  },
  {
    "path": "test/qm7/2446.xyz",
    "content": "17\ncharge = 0\n C 2.933395 0.022744 1.335135\n C 2.956206 -0.048094 -0.179653\n N 3.445488 -1.313067 -0.670982\n C 2.620863 -2.508995 -0.550423\n C 3.274592 -3.429811 -1.594009\n N 4.024431 -2.545387 -2.488066\n C 4.065976 -1.421647 -1.894947\n H 2.585792 1.004295 1.664837\n H 3.931159 -0.148328 1.744272\n H 2.259662 -0.725576 1.758440\n H 3.609754 0.734139 -0.575798\n H 1.945472 0.149913 -0.573742\n H 1.576818 -2.270646 -0.808990\n H 2.637164 -2.920264 0.460113\n H 2.549843 -4.025781 -2.151340\n H 3.975840 -4.127266 -1.121132\n H 4.593566 -0.557650 -2.291233"
  },
  {
    "path": "test/qm7/2447.xyz",
    "content": "20\ncharge = 0\n C 1.874688 2.496733 0.333591\n C 3.175609 2.289668 -0.412996\n N 3.804545 1.040590 -0.027217\n C 5.023457 0.767143 -0.717580\n C 6.292660 1.307370 -0.126908\n C 6.006123 -0.164681 -0.084213\n C 6.803764 -1.123508 -0.920439\n H 1.416093 3.449753 0.061611\n H 2.044125 2.487081 1.412304\n H 1.155482 1.705910 0.098928\n H 3.874548 3.098729 -0.176902\n H 2.992431 2.347718 -1.500553\n H 3.152750 0.274365 -0.152954\n H 4.984760 0.745906 -1.811071\n H 6.198205 1.866729 0.795523\n H 7.064129 1.656615 -0.803414\n H 5.694575 -0.536663 0.886648\n H 7.060699 -0.681686 -1.886890\n H 6.247076 -2.044968 -1.114115\n H 7.739881 -1.396504 -0.425451"
  },
  {
    "path": "test/qm7/2448.xyz",
    "content": "20\ncharge = 0\n C 2.696638 1.361917 0.324381\n C 2.452371 -0.086304 -0.088824\n N 3.010120 -0.421886 -1.393693\n C 2.954677 -1.036876 0.978217\n C 3.100176 -2.502968 0.714030\n C 4.318863 -1.657402 0.936139\n C 5.130052 -1.799301 2.192599\n H 2.296103 2.054027 -0.421261\n H 3.769994 1.552696 0.423807\n H 2.227023 1.591179 1.285239\n H 1.369132 -0.241244 -0.172306\n H 3.960667 -0.076607 -1.466305\n H 2.481580 0.035216 -2.125583\n H 2.607828 -0.774042 1.974418\n H 2.907653 -2.835155 -0.298633\n H 2.812222 -3.194329 1.497922\n H 4.898912 -1.466733 0.038252\n H 4.484835 -2.011009 3.049725\n H 5.689171 -0.886160 2.416898\n H 5.849094 -2.619631 2.111288"
  },
  {
    "path": "test/qm7/2449.xyz",
    "content": "19\ncharge = 0\n C 1.242891 0.212916 0.747742\n C 2.729195 0.498790 0.792502\n N 3.276920 0.621840 -0.545409\n C 4.672321 0.908774 -0.585214\n C 5.621387 -0.257595 -0.514312\n C 5.460466 0.487848 -1.795000\n N 6.563206 1.234615 -2.322865\n H 0.838018 0.093430 1.754869\n H 1.043300 -0.699261 0.181617\n H 0.698143 1.032271 0.268625\n H 3.252795 -0.324366 1.289525\n H 2.915708 1.398102 1.405528\n H 2.757675 1.316951 -1.069381\n H 5.022329 1.822771 -0.094474\n H 5.185647 -1.246199 -0.444883\n H 6.547193 -0.125919 0.034803\n H 4.875987 -0.020294 -2.555598\n H 7.226271 1.472328 -1.597249\n H 6.251859 2.099179 -2.748835"
  },
  {
    "path": "test/qm7/2450.xyz",
    "content": "19\ncharge = 0\n C 2.545033 1.541992 0.250088\n C 2.499070 0.031760 0.037587\n N 3.224727 -0.413483 -1.146585\n C 2.986210 -0.695183 1.273508\n C 3.288591 -2.165806 1.250999\n C 4.400149 -1.190817 1.436664\n N 5.108929 -1.149381 2.684775\n H 2.155655 2.072005 -0.623314\n H 3.575944 1.871371 0.415236\n H 1.954376 1.844483 1.119646\n H 1.452781 -0.260234 -0.120380\n H 4.138202 0.024790 -1.183291\n H 2.734160 -0.127467 -1.984073\n H 2.536016 -0.331089 2.193488\n H 3.224266 -2.667982 0.293845\n H 2.990125 -2.758931 2.108769\n H 5.055096 -1.078615 0.578628\n H 4.547578 -1.542243 3.429427\n H 5.331993 -0.196472 2.946185"
  },
  {
    "path": "test/qm7/2451.xyz",
    "content": "20\ncharge = 0\n C 2.458868 2.489914 4.092011\n C 3.620462 2.521369 3.121208\n N 4.154763 1.192390 2.898229\n C 5.239541 1.158085 1.952363\n C 6.621554 1.643661 2.431860\n C 7.248573 0.479210 1.641375\n C 5.871243 -0.211212 1.659509\n H 2.078703 3.496443 4.279279\n H 2.765055 2.050580 5.043567\n H 1.631683 1.892553 3.696290\n H 4.426225 3.139971 3.531293\n H 3.306979 3.008930 2.180043\n H 3.412217 0.576858 2.583068\n H 4.989018 1.664053 1.002390\n H 6.711276 1.487198 3.509538\n H 6.929505 2.661146 2.185894\n H 8.086983 -0.049558 2.095635\n H 7.535076 0.782360 0.632208\n H 5.765721 -0.859773 2.532582\n H 5.546145 -0.749777 0.767447"
  },
  {
    "path": "test/qm7/2452.xyz",
    "content": "20\ncharge = 0\n C 2.700401 -1.614737 -0.113628\n C 2.592063 -0.096490 -0.009807\n N 3.274973 0.460731 1.152927\n C 3.075231 0.572377 -1.287515\n C 3.027345 2.106242 -1.413103\n C 4.338548 2.038086 -2.217788\n C 4.585008 0.642433 -1.613878\n H 2.331456 -2.097860 0.795129\n H 3.743924 -1.916146 -0.252585\n H 2.125952 -2.003555 -0.959511\n H 1.532552 0.167654 0.103287\n H 4.225260 0.110306 1.200714\n H 2.816790 0.158891 2.003757\n H 2.549522 0.118344 -2.134603\n H 3.181399 2.564748 -0.434335\n H 2.152167 2.552606 -1.889377\n H 5.089567 2.809008 -2.038478\n H 4.149369 1.978924 -3.292169\n H 5.188001 0.719717 -0.705583\n H 5.012381 -0.130868 -2.254745"
  },
  {
    "path": "test/qm7/2453.xyz",
    "content": "20\ncharge = 0\n C 1.005884 0.410671 0.217194\n C 2.472214 0.026488 0.056562\n N 2.763194 -1.340237 0.483936\n C 3.039852 0.205178 -1.344612\n C 4.546290 0.149012 -1.390901\n C 2.303047 -0.395053 -2.508341\n C 2.367626 1.095822 -2.343891\n H 0.685069 0.204958 1.241611\n H 0.359516 -0.167949 -0.449474\n H 0.832977 1.472626 0.027715\n H 3.055820 0.684471 0.714298\n H 2.265833 -1.994762 -0.110362\n H 2.438319 -1.493193 1.431046\n H 4.909068 -0.777600 -0.942470\n H 4.982696 0.986880 -0.837785\n H 4.908692 0.203954 -2.420220\n H 1.344964 -0.871687 -2.335235\n H 2.891474 -0.854981 -3.293297\n H 1.453201 1.607133 -2.072509\n H 3.006341 1.655692 -3.017067"
  },
  {
    "path": "test/qm7/2454.xyz",
    "content": "20\ncharge = 0\n C 1.312846 -2.691142 -0.297556\n C 2.805491 -2.940556 -0.368833\n N 3.540645 -1.787203 0.114906\n C 4.971085 -1.873099 0.019838\n C 5.669056 -2.966507 0.793351\n C 5.541504 -1.467460 -1.305739\n C 5.670157 -0.555747 -0.118947\n H 0.755187 -3.547680 -0.682743\n H 1.041908 -1.806952 -0.878033\n H 0.991468 -2.526101 0.735389\n H 3.105090 -3.109023 -1.408497\n H 3.043987 -3.868531 0.176830\n H 3.268964 -1.576008 1.068929\n H 5.343390 -3.958938 0.470147\n H 5.463280 -2.876181 1.865090\n H 6.751444 -2.914189 0.657041\n H 4.839052 -1.179757 -2.077509\n H 6.428403 -1.980118 -1.658093\n H 5.048711 0.330359 -0.106337\n H 6.645542 -0.445487 0.339866"
  },
  {
    "path": "test/qm7/2455.xyz",
    "content": "19\ncharge = 0\n C 2.383852 0.564380 -1.427905\n C 2.436736 -0.027676 -0.024864\n N 1.114433 -0.327250 0.523189\n C 3.329743 -1.259924 0.019403\n C 3.530155 -1.974256 1.363083\n C 3.241356 -3.270860 0.595273\n N 2.795284 -2.505164 -0.599082\n H 1.768745 1.467474 -1.447368\n H 1.955010 -0.155953 -2.131556\n H 3.381879 0.821973 -1.791277\n H 2.903708 0.702748 0.647231\n H 0.472052 -0.585613 -0.216565\n H 0.718298 0.488930 0.968991\n H 4.285076 -1.005032 -0.455877\n H 2.732386 -1.723777 2.064409\n H 4.502662 -1.873373 1.848476\n H 2.489628 -3.939820 1.020346\n H 4.135547 -3.857588 0.365865\n H 1.781549 -2.464300 -0.586153"
  },
  {
    "path": "test/qm7/2456.xyz",
    "content": "19\ncharge = 0\n C 1.966465 0.424352 -1.423922\n C 2.128897 -0.149148 -0.023326\n N 2.511108 -1.557320 -0.008493\n C 3.151475 0.584177 0.833363\n C 3.054601 0.279928 2.304546\n C 3.730094 1.881380 0.430835\n N 4.483053 0.644007 0.228558\n H 1.287245 -0.205280 -2.004328\n H 2.929923 0.451716 -1.940266\n H 1.547352 1.433942 -1.409582\n H 1.164866 -0.072787 0.495208\n H 3.416890 -1.645222 -0.458496\n H 1.854260 -2.108403 -0.547271\n H 3.110685 -0.797667 2.471091\n H 2.104576 0.636079 2.712913\n H 3.860026 0.768299 2.859685\n H 4.040369 2.550924 1.227795\n H 3.418592 2.380009 -0.479613\n H 5.198012 0.542114 0.940792"
  },
  {
    "path": "test/qm7/2457.xyz",
    "content": "19\ncharge = 0\n C 3.129847 1.153015 0.774265\n C 2.392368 -0.000418 0.098179\n N 2.322202 0.104054 -1.348860\n C 3.037240 -1.314552 0.475185\n C 2.956584 -2.530359 -0.361571\n N 4.175603 -1.741382 -0.310770\n C 5.282897 -2.323330 0.411029\n H 2.661834 2.110017 0.528378\n H 4.169544 1.186288 0.435786\n H 3.127584 1.050735 1.863948\n H 1.362890 -0.025606 0.478978\n H 3.256984 -0.010822 -1.727593\n H 1.985834 1.018398 -1.621904\n H 3.109092 -1.483125 1.549833\n H 2.414279 -2.497340 -1.299054\n H 2.961732 -3.488422 0.153984\n H 5.845858 -2.982962 -0.253855\n H 4.963886 -2.909315 1.287816\n H 5.954254 -1.532183 0.753637"
  },
  {
    "path": "test/qm7/2458.xyz",
    "content": "19\ncharge = 0\n C 0.914929 0.244653 -0.151555\n C 2.365431 0.272213 -0.583882\n N 3.079882 -0.892648 -0.097062\n C 4.453036 -0.938077 -0.521647\n C 5.452840 -0.042542 0.232260\n N 6.400424 -1.170382 0.239449\n C 5.298100 -2.113307 -0.011952\n H 0.388378 1.137530 -0.494887\n H 0.838733 0.192048 0.936335\n H 0.397010 -0.624798 -0.567944\n H 2.855759 1.160795 -0.170882\n H 2.426830 0.369732 -1.682673\n H 2.602544 -1.733425 -0.404640\n H 4.574354 -0.810842 -1.609295\n H 5.050945 0.220084 1.219335\n H 5.821116 0.858032 -0.266275\n H 6.903211 -1.310383 1.105717\n H 4.847575 -2.536588 0.895354\n H 5.534715 -2.918914 -0.712575"
  },
  {
    "path": "test/qm7/2459.xyz",
    "content": "19\ncharge = 0\n C 1.009600 0.249476 -0.148861\n C 2.471372 -0.113462 0.094704\n N 2.731379 -0.636225 1.432011\n C 2.973902 -1.072116 -0.971209\n C 4.417863 -1.592904 -0.905212\n N 3.929340 -2.917533 -1.332459\n C 2.557076 -2.556873 -0.944265\n H 0.653569 0.962477 0.599304\n H 0.376880 -0.642287 -0.088501\n H 0.864199 0.694916 -1.137078\n H 3.072279 0.800575 0.003632\n H 2.077095 -1.379257 1.651112\n H 2.582581 0.088344 2.123341\n H 2.765982 -0.646870 -1.956326\n H 4.795326 -1.561359 0.122902\n H 5.149085 -1.140056 -1.580868\n H 4.324771 -3.703589 -0.833044\n H 2.278658 -2.893295 0.063805\n H 1.783543 -2.880961 -1.646197"
  },
  {
    "path": "test/qm7/2460.xyz",
    "content": "19\ncharge = 0\n C 2.804219 -0.905380 1.254948\n C 2.420257 0.003572 0.094324\n N 1.026372 0.429858 0.107744\n C 3.344523 1.202009 0.022624\n N 2.999965 2.331971 -0.827517\n C 3.004382 2.504312 0.625728\n C 4.046929 3.416354 1.198681\n H 2.191267 -1.810246 1.263079\n H 2.661146 -0.387287 2.208395\n H 3.853156 -1.208411 1.195720\n H 2.561041 -0.552802 -0.841227\n H 0.725273 0.640701 1.051829\n H 0.423859 -0.305371 -0.236134\n H 4.398491 0.932197 -0.014050\n H 2.034607 2.195213 -1.122966\n H 2.023089 2.572170 1.090839\n H 4.991407 3.295043 0.664878\n H 4.217645 3.205223 2.258139\n H 3.742682 4.462465 1.106658"
  },
  {
    "path": "test/qm7/2461.xyz",
    "content": "19\ncharge = 0\n C 1.278114 0.155817 -1.432873\n C 2.200844 -0.002318 -0.231829\n N 3.189817 -1.067599 -0.390827\n C 2.961452 1.248555 0.187886\n N 3.684018 1.134899 1.426528\n C 3.641996 2.088406 -0.855331\n C 2.452030 2.621147 -0.108717\n H 0.792953 -0.798811 -1.652300\n H 1.830092 0.454900 -2.328626\n H 0.489153 0.890100 -1.254932\n H 1.581134 -0.285609 0.629790\n H 3.761517 -0.881268 -1.208103\n H 2.735524 -1.959645 -0.543441\n H 4.191238 0.255486 1.419294\n H 3.031748 1.091453 2.202365\n H 3.506849 1.844266 -1.902221\n H 4.616197 2.478693 -0.592702\n H 1.524469 2.736652 -0.653699\n H 2.635865 3.372285 0.648747"
  },
  {
    "path": "test/qm7/2462.xyz",
    "content": "20\ncharge = 0\n C 1.177063 -0.311095 0.182721\n C 2.647440 -0.010931 -0.018891\n N 3.015799 -0.104933 -1.415331\n C 4.401659 0.219062 -1.675661\n C 4.704640 0.173930 -3.143609\n C 4.453694 1.387832 -3.989414\n C 5.857086 0.952371 -3.692189\n H 0.912078 -0.271418 1.241444\n H 0.931353 -1.303331 -0.201075\n H 0.551111 0.417344 -0.341648\n H 3.251272 -0.738386 0.535799\n H 2.886932 0.978356 0.413159\n H 2.421233 0.500790 -1.970335\n H 5.024817 -0.511246 -1.145008\n H 4.688850 1.213575 -1.282783\n H 4.499534 -0.783960 -3.610448\n H 4.092716 2.281823 -3.492695\n H 4.074812 1.249839 -4.994327\n H 6.434517 1.553481 -2.999392\n H 6.438194 0.512998 -4.493117"
  },
  {
    "path": "test/qm7/2463.xyz",
    "content": "20\ncharge = 0\n C 2.920471 0.193212 1.475695\n C 2.503664 0.018631 0.020253\n N 1.060433 -0.089125 -0.168538\n C 3.019244 1.138596 -0.878187\n C 4.517659 1.248307 -0.954579\n C 5.148602 2.499947 -1.481645\n C 5.281257 2.149575 -0.030857\n H 2.536297 -0.628144 2.087027\n H 2.517852 1.128346 1.879557\n H 4.006724 0.218911 1.587876\n H 2.934623 -0.921432 -0.348598\n H 0.610597 0.767862 0.137381\n H 0.685476 -0.830566 0.411881\n H 2.606217 2.095568 -0.528964\n H 2.607989 0.971881 -1.879016\n H 5.020500 0.324338 -1.228443\n H 4.488626 3.318494 -1.744802\n H 6.023911 2.412142 -2.113055\n H 4.711487 2.733522 0.682582\n H 6.248472 1.823325 0.331744"
  },
  {
    "path": "test/qm7/2464.xyz",
    "content": "20\ncharge = 0\n C 2.585385 1.091931 1.216516\n C 2.360364 0.844701 -0.261464\n N 3.144660 -0.249177 -0.812016\n C 2.701200 -0.563462 -2.154197\n C 4.552034 0.000200 -0.782793\n C 5.355593 -0.421225 0.407374\n C 5.476398 -1.170559 -0.883965\n H 1.899565 1.865826 1.569189\n H 3.601936 1.427922 1.424396\n H 2.401233 0.182679 1.793090\n H 2.545953 1.780383 -0.823652\n H 1.307230 0.595145 -0.424267\n H 1.645616 -0.845015 -2.138474\n H 3.275405 -1.403808 -2.546832\n H 2.816420 0.284454 -2.853112\n H 4.882826 0.915174 -1.287597\n H 4.817959 -0.909431 1.209256\n H 6.177182 0.211027 0.721290\n H 5.016238 -2.149910 -0.927511\n H 6.381003 -1.062274 -1.468821"
  },
  {
    "path": "test/qm7/2465.xyz",
    "content": "19\ncharge = 0\n C 0.837208 -0.547837 -0.502727\n C 2.347896 -0.562427 -0.595531\n N 2.801936 -1.572957 -1.534031\n C 4.237533 -1.594042 -1.738652\n C 4.745722 -2.951891 -2.170942\n C 4.286090 -4.178246 -1.501883\n N 3.884794 -3.890185 -2.880565\n H 0.500337 0.191538 0.226676\n H 0.459151 -1.527918 -0.204583\n H 0.385225 -0.289898 -1.465358\n H 2.776712 -0.800468 0.383583\n H 2.710888 0.446654 -0.857561\n H 2.335974 -1.420011 -2.420707\n H 4.721681 -1.332256 -0.791537\n H 4.566183 -0.836764 -2.467856\n H 5.764710 -2.933971 -2.549450\n H 3.531570 -4.061042 -0.730313\n H 4.959586 -5.019723 -1.380888\n H 2.930294 -3.542276 -2.847464"
  },
  {
    "path": "test/qm7/2466.xyz",
    "content": "19\ncharge = 0\n C 2.885050 0.755742 1.691576\n C 2.607699 -0.210583 0.545510\n N 1.194311 -0.520793 0.361157\n C 3.164085 0.285836 -0.785815\n C 4.655644 0.458557 -0.813579\n C 5.287434 1.370229 -1.784108\n N 5.289600 1.695158 -0.359294\n H 2.476245 0.367904 2.628493\n H 2.410637 1.724548 1.498857\n H 3.955234 0.923417 1.834876\n H 3.106472 -1.161602 0.772300\n H 0.681553 0.327252 0.141750\n H 0.798816 -0.878159 1.223034\n H 2.686932 1.242089 -1.045460\n H 2.864580 -0.430531 -1.557592\n H 5.218182 -0.428197 -0.527545\n H 4.630177 1.930514 -2.442890\n H 6.259702 1.136592 -2.204023\n H 4.578549 2.392817 -0.164350"
  },
  {
    "path": "test/qm7/2467.xyz",
    "content": "18\ncharge = 0\n C 0.822780 0.359220 0.047315\n C 2.342576 0.189326 0.011720\n N 3.028219 1.358107 -0.532288\n C 2.831898 -0.078495 1.417646\n C 3.863056 0.511404 2.004227\n C 2.774703 -0.992732 -0.825979\n C 1.991696 -1.909210 -1.376651\n H 0.565784 1.233498 0.650113\n H 0.322267 -0.507132 0.487208\n H 0.430001 0.507429 -0.961709\n H 2.767778 2.185316 -0.006414\n H 2.739873 1.505246 -1.492215\n H 2.265991 -0.838537 1.951116\n H 4.457182 1.252422 1.482273\n H 4.148886 0.255471 3.017919\n H 3.853144 -1.052575 -0.950813\n H 0.912114 -1.889291 -1.277823\n H 2.412541 -2.725357 -1.952544"
  },
  {
    "path": "test/qm7/2468.xyz",
    "content": "16\ncharge = 0\n C 0.937590 0.121671 0.073217\n C 2.472219 0.048490 -0.043804\n N 3.122050 -0.298895 1.226447\n C 2.825911 -1.032727 -1.040584\n C 3.375154 -0.864793 -2.230688\n C 2.971166 1.359598 -0.464257\n C 3.341746 2.451900 -0.794716\n H 0.547135 -0.855079 0.371859\n H 0.481407 0.402163 -0.877717\n H 0.653971 0.857738 0.828773\n H 2.750589 -1.181859 1.560210\n H 2.901774 0.402725 1.924323\n H 2.563411 -2.033447 -0.700471\n H 3.649737 0.120125 -2.592201\n H 3.572558 -1.711337 -2.877635\n H 3.682284 3.417430 -1.085746"
  },
  {
    "path": "test/qm7/2469.xyz",
    "content": "14\ncharge = 0\n C 1.041942 0.044250 0.071179\n C 2.583011 0.022703 0.024210\n N 3.122806 -0.720881 -1.117706\n C 3.071225 1.407339 -0.057000\n C 3.424482 2.549534 -0.145114\n C 3.083175 -0.602558 1.257535\n C 3.446319 -1.138055 2.266761\n H 0.659290 0.511568 -0.838297\n H 0.682829 0.606502 0.934173\n H 0.668179 -0.979443 0.136858\n H 2.783137 -0.303811 -1.976946\n H 2.789905 -1.677602 -1.079206\n H 3.754882 3.558808 -0.216475\n H 3.785428 -1.605155 3.161028"
  },
  {
    "path": "test/qm7/2470.xyz",
    "content": "20\ncharge = 0\n C 2.118915 -0.977147 1.429880\n C 2.790172 -0.399393 0.183597\n N 1.927129 -0.401313 -0.999562\n C 3.250867 1.000343 0.448273\n C 4.478046 1.508650 0.343044\n C 5.686985 0.744574 -0.097067\n C 4.740137 2.947670 0.666864\n H 1.762857 -1.994370 1.241464\n H 1.257833 -0.366792 1.719963\n H 2.810031 -1.010330 2.276366\n H 3.652301 -1.028315 -0.056114\n H 1.192346 0.289403 -0.889448\n H 1.466856 -1.300440 -1.092397\n H 2.456391 1.673963 0.774801\n H 5.472855 -0.290568 -0.357121\n H 6.451436 0.750059 0.687558\n H 6.137555 1.224532 -0.972187\n H 3.832942 3.464775 0.982579\n H 5.150967 3.473185 -0.202109\n H 5.483990 3.039905 1.465997"
  },
  {
    "path": "test/qm7/2471.xyz",
    "content": "18\ncharge = 0\n C 0.882998 0.531399 0.274560\n C 2.333535 0.106489 0.095500\n N 3.088606 0.000222 1.342628\n C 2.512516 -1.176877 -0.655568\n C 1.555911 -1.919296 -1.216950\n C 1.814179 -3.153628 -1.929712\n C 0.871777 -3.904835 -2.498885\n H 0.835558 1.476062 0.821652\n H 0.324485 -0.216542 0.844970\n H 0.378742 0.677023 -0.684432\n H 2.841840 0.884679 -0.493109\n H 2.671283 -0.707794 1.936946\n H 3.051446 0.875659 1.851326\n H 3.546293 -1.511552 -0.718307\n H 0.515965 -1.606297 -1.156767\n H 2.854374 -3.467341 -1.990264\n H -0.175628 -3.622632 -2.458704\n H 1.114943 -4.822030 -3.020984"
  },
  {
    "path": "test/qm7/2472.xyz",
    "content": "16\ncharge = 0\n C 0.802961 0.018578 0.058635\n C 2.328969 0.065301 -0.037699\n N 3.013406 -0.691691 1.007852\n C 2.779519 -0.435756 -1.372058\n C 3.343476 0.320556 -2.314115\n C 3.740299 -0.156694 -3.588321\n C 4.088749 -0.529695 -4.678279\n H 0.472809 0.378863 1.037073\n H 0.441269 -1.007007 -0.063088\n H 0.333131 0.636746 -0.710389\n H 2.651873 1.107893 0.059024\n H 2.779127 -1.676116 0.933670\n H 2.693287 -0.387222 1.920279\n H 2.607808 -1.491790 -1.575614\n H 3.523554 1.375436 -2.117376\n H 4.395682 -0.868593 -5.639104"
  },
  {
    "path": "test/qm7/2473.xyz",
    "content": "18\ncharge = 0\n C 1.038572 -0.240749 0.308224\n C 2.496569 0.123888 0.015840\n N 3.152868 -0.807989 -0.885723\n C 2.606040 1.550141 -0.476237\n C 3.203957 1.874379 -1.621678\n C 2.044024 2.571040 0.419342\n C 1.405949 3.673425 0.039570\n H 0.975920 -1.250124 0.723074\n H 0.452751 -0.211779 -0.615386\n H 0.573228 0.447713 1.017430\n H 3.049553 0.082870 0.965136\n H 2.620073 -0.886959 -1.745811\n H 3.165822 -1.731477 -0.470728\n H 3.645843 1.119581 -2.259016\n H 3.305054 2.911372 -1.919554\n H 2.165069 2.382706 1.485843\n H 1.215084 3.884702 -1.007231\n H 1.048733 4.395051 0.764705"
  },
  {
    "path": "test/qm7/2474.xyz",
    "content": "16\ncharge = 0\n C 0.967380 0.029317 0.072128\n C 2.486337 0.103124 -0.074816\n N 3.213347 0.057700 1.187506\n C 2.991292 -1.002658 -0.978239\n C 3.493689 -0.767947 -2.190732\n C 2.885328 -2.329934 -0.468360\n C 2.782944 -3.429651 0.010366\n H 0.613153 0.840740 0.713824\n H 0.670992 -0.919724 0.526799\n H 0.466703 0.116400 -0.895615\n H 2.744567 1.047423 -0.565167\n H 3.085279 -0.850458 1.622104\n H 2.835396 0.746407 1.827529\n H 3.579989 0.245157 -2.566273\n H 3.830215 -1.574563 -2.829959\n H 2.701488 -4.411654 0.412825"
  },
  {
    "path": "test/qm7/2475.xyz",
    "content": "22\ncharge = 0\n C 3.044841 -1.179756 -0.586059\n C 2.499683 0.100930 0.040946\n N 1.038729 0.126288 0.078203\n C 3.072984 0.420719 1.444835\n C 2.638717 1.832208 1.837060\n C 2.558296 -0.566355 2.491497\n C 4.599639 0.371913 1.413482\n H 2.581182 -1.335594 -1.563730\n H 2.813498 -2.054762 0.028920\n H 4.125662 -1.149456 -0.737302\n H 2.801657 0.938951 -0.600340\n H 0.686178 -0.734258 0.482257\n H 0.669607 0.169217 -0.863626\n H 1.552437 1.923624 1.809764\n H 3.058608 2.573208 1.149682\n H 2.988728 2.076195 2.844105\n H 1.473766 -0.496781 2.604092\n H 3.001218 -0.344768 3.466248\n H 2.817511 -1.599543 2.244788\n H 4.999555 0.999204 0.610460\n H 4.979122 -0.642398 1.271307\n H 5.006384 0.745294 2.357112"
  },
  {
    "path": "test/qm7/2476.xyz",
    "content": "20\ncharge = 0\n C 3.532242 1.072140 0.800142\n C 2.749265 0.707459 -0.454177\n N 2.629311 1.802937 -1.411478\n C 3.327013 -0.544539 -1.147530\n C 2.336463 -1.107641 -2.162283\n C 4.642116 -0.263963 -1.805756\n C 5.814190 -0.755064 -1.425981\n H 3.091957 1.945803 1.288050\n H 4.571161 1.307940 0.551806\n H 3.540080 0.250737 1.522771\n H 1.726644 0.445432 -0.157328\n H 3.537281 2.226352 -1.568955\n H 2.035661 2.531400 -1.035084\n H 3.495342 -1.292308 -0.363491\n H 2.104264 -0.356862 -2.920311\n H 1.400937 -1.392320 -1.672864\n H 2.742632 -1.991197 -2.659288\n H 4.600705 0.382924 -2.681344\n H 5.900512 -1.417463 -0.569580\n H 6.728815 -0.521479 -1.959418"
  },
  {
    "path": "test/qm7/2477.xyz",
    "content": "18\ncharge = 0\n C 0.969127 -0.019184 -0.167002\n C 2.477364 -0.049214 0.044430\n N 2.941833 0.754692 1.163481\n C 2.999470 -1.492819 0.199488\n C 4.524828 -1.560347 0.140360\n C 2.495657 -2.101061 1.426491\n C 2.093278 -2.585450 2.450016\n H 0.623675 1.008698 -0.304263\n H 0.451097 -0.439312 0.699565\n H 0.673535 -0.593136 -1.050457\n H 2.963096 0.347062 -0.855477\n H 2.519914 0.418247 2.023276\n H 2.655164 1.718537 1.047382\n H 2.591385 -2.069690 -0.639682\n H 4.958271 -0.950256 0.932433\n H 4.877127 -1.177935 -0.820719\n H 4.873566 -2.587970 0.252465\n H 1.739923 -3.029031 3.350614"
  },
  {
    "path": "test/qm7/2478.xyz",
    "content": "16\ncharge = 0\n C 0.894927 0.030521 -0.014800\n C 2.417195 -0.107520 0.080542\n N 2.907002 -0.573745 1.374658\n C 2.917339 -0.980342 -0.977059\n C 3.304469 -1.716983 -1.849741\n C 3.743504 -2.563692 -2.898480\n C 4.725599 -3.458177 -2.788249\n H 0.534522 0.717505 0.755446\n H 0.415978 -0.940269 0.132832\n H 0.592014 0.417091 -0.990414\n H 2.857500 0.885123 -0.082373\n H 2.596064 -1.524814 1.536461\n H 2.515849 0.000428 2.112596\n H 3.223689 -2.455962 -3.847712\n H 5.266500 -3.592451 -1.859160\n H 5.008250 -4.076303 -3.631356"
  },
  {
    "path": "test/qm7/2479.xyz",
    "content": "14\ncharge = 0\n C 1.036536 -0.022001 -0.049754\n C 2.566678 -0.082689 -0.090498\n N 3.125657 -1.418799 -0.266141\n C 3.079859 0.800801 -1.131024\n C 3.466289 1.536042 -2.007903\n C 3.912193 2.366992 -2.992796\n C 4.304246 3.101568 -3.864724\n H 0.664462 -0.653740 0.760772\n H 0.617141 -0.381059 -0.992258\n H 0.683191 0.997823 0.116932\n H 2.948443 0.295098 0.867013\n H 2.847824 -1.795136 -1.165289\n H 2.757525 -2.036951 0.447436\n H 4.652744 3.749751 -4.633266"
  },
  {
    "path": "test/qm7/2480.xyz",
    "content": "20\ncharge = 0\n C 2.767728 -0.377810 -1.634113\n C 2.581288 0.244062 -0.256418\n N 1.188907 0.347218 0.166249\n C 3.343053 -0.526485 0.824310\n C 4.830386 -0.597023 0.636911\n C 5.570142 0.705089 0.644780\n C 5.463061 -1.758181 0.495062\n H 2.219976 0.188288 -2.392407\n H 2.390811 -1.406003 -1.642055\n H 3.820308 -0.409927 -1.927375\n H 2.969211 1.269199 -0.282522\n H 0.777991 -0.579263 0.221603\n H 0.650439 0.857732 -0.524050\n H 2.936454 -1.543223 0.878074\n H 3.118801 -0.042300 1.781913\n H 5.274871 1.336896 -0.199010\n H 6.648535 0.551932 0.589621\n H 5.346157 1.273814 1.553295\n H 4.923750 -2.699345 0.494930\n H 6.540821 -1.807171 0.381322"
  },
  {
    "path": "test/qm7/2481.xyz",
    "content": "20\ncharge = 0\n C 1.158600 0.469679 0.079652\n C 2.671020 0.316099 0.192298\n N 3.190934 0.576378 1.530402\n C 3.115689 -1.069806 -0.261076\n C 4.628843 -1.215489 -0.389555\n C 5.049703 -2.613274 -0.693127\n C 5.716676 -2.999821 -1.772196\n H 0.841387 1.465200 0.401786\n H 0.650437 -0.265251 0.712827\n H 0.813024 0.322138 -0.947541\n H 3.142319 1.052674 -0.471183\n H 2.730368 -0.030645 2.200926\n H 2.986052 1.527405 1.812190\n H 2.642401 -1.305451 -1.219666\n H 2.733678 -1.809743 0.455932\n H 5.079810 -0.886101 0.552894\n H 4.998834 -0.542499 -1.170572\n H 4.768343 -3.364526 0.044601\n H 6.017414 -2.288257 -2.535633\n H 5.991368 -4.036310 -1.931070"
  },
  {
    "path": "test/qm7/2482.xyz",
    "content": "18\ncharge = 0\n C 0.808756 0.027343 0.198272\n C 2.315327 -0.123293 0.023811\n N 2.739697 -1.475124 -0.322897\n C 2.841118 0.852717 -1.020983\n C 4.366757 0.870063 -1.102871\n C 4.868421 1.749905 -2.143759\n C 5.262390 2.482617 -3.010237\n H 0.431692 -0.670575 0.950413\n H 0.290588 -0.181583 -0.743349\n H 0.537958 1.039468 0.511990\n H 2.798001 0.116299 0.980294\n H 2.264438 -1.779825 -1.166376\n H 2.481323 -2.127301 0.407561\n H 2.475181 1.858859 -0.798212\n H 2.429704 0.585170 -2.001652\n H 4.724922 -0.149373 -1.271727\n H 4.781337 1.185046 -0.138259\n H 5.618600 3.128889 -3.776709"
  },
  {
    "path": "test/qm7/2483.xyz",
    "content": "22\ncharge = 0\n C 1.111845 -0.054502 -0.330315\n C 2.575308 -0.460147 -0.344301\n N 3.119408 -0.662986 0.985432\n C 2.641299 -1.883006 1.589677\n C 4.571967 -0.513795 1.085234\n C 5.377567 -1.411845 0.145531\n C 4.987806 0.942224 0.936237\n H 0.769912 0.159760 -1.345934\n H 0.970532 0.839972 0.279921\n H 0.468848 -0.841625 0.068627\n H 3.146890 0.334840 -0.828478\n H 2.697645 -1.359454 -0.975600\n H 1.552880 -1.864779 1.669720\n H 3.040784 -1.975107 2.602324\n H 2.915627 -2.795238 1.029381\n H 4.813451 -0.809837 2.112765\n H 5.234706 -1.122113 -0.898971\n H 5.096508 -2.462683 0.247176\n H 6.445055 -1.332677 0.365153\n H 4.848980 1.307309 -0.084829\n H 6.047430 1.058035 1.176877\n H 4.405661 1.575264 1.608054"
  },
  {
    "path": "test/qm7/2484.xyz",
    "content": "20\ncharge = 0\n C 2.970322 1.145442 -0.378228\n C 2.639320 -0.334562 -0.354341\n N 3.083079 -1.017177 0.847751\n C 2.436171 -2.302806 0.984285\n C 4.526815 -1.147014 0.917059\n C 4.999799 -1.542665 2.278049\n C 5.829594 -2.544307 2.530868\n H 2.512139 1.615537 -1.251539\n H 4.043815 1.336046 -0.437433\n H 2.586682 1.635796 0.518930\n H 3.038530 -0.824287 -1.263721\n H 1.552265 -0.448528 -0.400894\n H 1.353071 -2.169383 1.027796\n H 2.758775 -2.787649 1.907030\n H 2.665100 -2.987490 0.146473\n H 4.964424 -0.172794 0.678233\n H 4.912033 -1.862582 0.165211\n H 4.624677 -0.928444 3.094121\n H 6.208374 -3.179730 1.735834\n H 6.165385 -2.763510 3.537846"
  },
  {
    "path": "test/qm7/2485.xyz",
    "content": "18\ncharge = 0\n C 3.146495 -0.972559 -0.877540\n C 2.668090 0.024795 0.158457\n N 3.147369 1.377946 -0.072228\n C 2.510403 2.321526 0.819449\n C 4.592591 1.504406 -0.051941\n C 5.237914 1.147500 1.217948\n C 5.736115 0.842465 2.267684\n H 2.631682 -1.925656 -0.738902\n H 4.217069 -1.172595 -0.796158\n H 2.936341 -0.612975 -1.887571\n H 2.937864 -0.331157 1.168608\n H 1.575513 0.074879 0.127534\n H 1.427893 2.274249 0.681742\n H 2.837648 3.336125 0.579413\n H 2.730347 2.133041 1.883195\n H 4.846177 2.540638 -0.296848\n H 5.018841 0.888644 -0.848122\n H 6.186249 0.576718 3.194980"
  },
  {
    "path": "test/qm7/2486.xyz",
    "content": "22\ncharge = 0\n C 4.242406 0.256689 1.669607\n C 4.133134 1.679249 1.154159\n N 4.032564 1.769441 -0.290326\n C 3.700880 3.109492 -0.739601\n C 2.251988 3.487839 -0.485850\n C 5.152690 1.189785 -1.011535\n C 6.521456 1.831261 -0.795822\n H 4.162341 0.248024 2.758928\n H 5.196230 -0.207964 1.410936\n H 3.439988 -0.361675 1.260633\n H 4.974904 2.279743 1.547167\n H 3.228073 2.126347 1.571830\n H 3.884166 3.146207 -1.817958\n H 4.360549 3.873495 -0.288835\n H 1.582452 2.752193 -0.936237\n H 2.037439 4.466678 -0.922081\n H 2.018403 3.551420 0.578801\n H 4.901944 1.230211 -2.076444\n H 5.209282 0.127407 -0.759345\n H 6.522361 2.887752 -1.074881\n H 7.271336 1.326739 -1.410382\n H 6.848315 1.759069 0.244507"
  },
  {
    "path": "test/qm7/2487.xyz",
    "content": "22\ncharge = 0\n C 2.149755 -1.346869 1.464965\n C 3.486491 -0.800258 1.008971\n N 4.139403 -1.723987 0.103496\n C 5.338360 -1.215092 -0.546337\n C 6.461956 -1.021219 0.460968\n C 5.738830 -2.156446 -1.682113\n C 6.133933 -3.561208 -1.252878\n H 1.669129 -0.665115 2.169639\n H 2.276708 -2.316083 1.951906\n H 1.468729 -1.481314 0.618748\n H 4.129262 -0.649546 1.881325\n H 3.343599 0.196851 0.552441\n H 3.475624 -1.997813 -0.612976\n H 5.137908 -0.228460 -1.007141\n H 6.644899 -1.941266 1.020004\n H 6.226072 -0.233097 1.178427\n H 7.384210 -0.732649 -0.049461\n H 6.562043 -1.691500 -2.234492\n H 4.900833 -2.214218 -2.388291\n H 7.048196 -3.557823 -0.655443\n H 6.317018 -4.193427 -2.124811\n H 5.348062 -4.024259 -0.653667"
  },
  {
    "path": "test/qm7/2488.xyz",
    "content": "22\ncharge = 0\n C 3.259748 -2.090209 -2.340236\n C 4.576681 -1.543379 -1.826215\n N 4.608437 -1.597580 -0.378439\n C 5.816914 -1.132681 0.308500\n C 5.986666 0.365197 0.072025\n C 7.085688 -1.871467 -0.131136\n C 5.582705 -1.378313 1.794925\n H 3.210398 -2.029569 -3.429639\n H 2.421221 -1.531144 -1.920191\n H 3.135664 -3.141537 -2.062337\n H 4.676423 -0.499451 -2.137459\n H 5.404594 -2.092541 -2.304964\n H 4.408160 -2.545431 -0.078264\n H 5.071858 0.896273 0.343502\n H 6.217539 0.588796 -0.971971\n H 6.808389 0.753335 0.678367\n H 7.300700 -1.705682 -1.189094\n H 6.982767 -2.948693 0.030661\n H 7.953311 -1.528335 0.438514\n H 4.685288 -0.853890 2.129468\n H 6.433369 -1.032941 2.386735\n H 5.447969 -2.445878 1.997050"
  },
  {
    "path": "test/qm7/2489.xyz",
    "content": "20\ncharge = 0\n C 1.619281 1.242622 1.649701\n C 2.978846 0.661739 1.321543\n N 4.035795 1.508514 1.840477\n C 5.378306 0.946906 1.757586\n C 5.843767 0.863743 0.308059\n C 6.303912 1.819929 2.546685\n C 7.031438 1.414768 3.577351\n H 0.820968 0.624528 1.233861\n H 1.524307 2.251650 1.243080\n H 1.465026 1.298789 2.731624\n H 3.085665 0.589600 0.235301\n H 3.045366 -0.370688 1.710776\n H 3.838180 1.720490 2.811962\n H 5.415607 -0.070785 2.188576\n H 5.810507 1.853366 -0.154368\n H 5.214254 0.191256 -0.277830\n H 6.867706 0.488428 0.262029\n H 6.351017 2.857295 2.219428\n H 6.995692 0.386628 3.925404\n H 7.693159 2.090302 4.107364"
  },
  {
    "path": "test/qm7/2490.xyz",
    "content": "18\ncharge = 0\n C 1.033557 -0.064602 -0.184383\n C 2.540728 -0.099648 -0.044535\n N 3.142157 1.046274 -0.702249\n C 4.590879 1.116894 -0.602258\n C 5.112361 2.276738 -1.441111\n C 5.081533 1.213636 0.781058\n C 5.448676 1.311900 1.921185\n H 0.580994 -0.944390 0.277760\n H 0.742128 -0.034443 -1.236275\n H 0.614230 0.818143 0.307754\n H 2.935813 -1.001852 -0.525155\n H 2.815920 -0.165162 1.020188\n H 2.744711 1.900824 -0.325506\n H 4.982012 0.182409 -1.024038\n H 4.734588 3.226573 -1.054754\n H 4.774717 2.159644 -2.471651\n H 6.202245 2.314482 -1.417877\n H 5.780251 1.395892 2.929136"
  },
  {
    "path": "test/qm7/2491.xyz",
    "content": "20\ncharge = 0\n C 1.071105 -0.058054 0.377629\n C 2.565981 -0.173428 0.166919\n N 3.051695 -1.479126 0.561564\n C 4.471345 -1.664919 0.330649\n C 4.913473 -3.021950 0.764434\n C 5.526552 -3.901020 -0.019101\n C 5.984011 -5.255506 0.401023\n H 0.715215 0.938718 0.108389\n H 0.813662 -0.249780 1.421270\n H 0.529255 -0.779973 -0.240994\n H 3.083576 0.574026 0.779165\n H 2.812130 0.066760 -0.883676\n H 2.536742 -2.200630 0.069304\n H 4.998202 -0.903537 0.921431\n H 4.764792 -1.499190 -0.721383\n H 4.692914 -3.282030 1.798606\n H 5.725404 -3.622006 -1.053783\n H 5.737323 -5.454238 1.445661\n H 7.067090 -5.360954 0.280440\n H 5.524633 -6.035942 -0.214039"
  },
  {
    "path": "test/qm7/2492.xyz",
    "content": "22\ncharge = 0\n C 3.500961 -0.200967 0.347839\n C 4.198465 -1.207205 -0.543128\n N 3.374027 -1.563252 -1.678671\n C 4.017695 -2.472778 -2.602198\n C 3.118502 -2.842047 -3.775648\n C 3.891650 -3.663846 -4.796437\n C 1.865344 -3.571939 -3.315247\n H 4.113926 0.039854 1.218992\n H 2.542401 -0.592939 0.694030\n H 3.309071 0.733353 -0.188666\n H 4.400710 -2.123390 0.023156\n H 5.184704 -0.811401 -0.848219\n H 3.101408 -0.720180 -2.172827\n H 4.275080 -3.386851 -2.051031\n H 4.971328 -2.069403 -2.990902\n H 2.810789 -1.904052 -4.260511\n H 4.240064 -4.602423 -4.353266\n H 4.767417 -3.125973 -5.169103\n H 3.263577 -3.918557 -5.653577\n H 2.127741 -4.539830 -2.875269\n H 1.189553 -3.760960 -4.153394\n H 1.331489 -2.995425 -2.558712"
  },
  {
    "path": "test/qm7/2493.xyz",
    "content": "20\ncharge = 0\n C 1.697800 -0.371073 -0.119011\n C 3.079247 0.180400 0.163503\n N 3.020021 1.583033 0.520299\n C 4.311974 2.146024 0.866360\n C 4.209337 3.611951 1.178914\n C 3.707305 4.490616 0.078371\n C 4.554575 4.080548 2.374174\n H 1.750940 -1.419765 -0.418946\n H 1.213006 0.195055 -0.916950\n H 1.061854 -0.313967 0.769530\n H 3.703484 0.090204 -0.732781\n H 3.570336 -0.430257 0.942905\n H 2.385325 1.708376 1.301610\n H 4.968449 2.011420 -0.003902\n H 4.795361 1.624078 1.709325\n H 2.731843 4.145373 -0.272279\n H 4.380854 4.446477 -0.784408\n H 3.626052 5.529828 0.399353\n H 4.917956 3.420964 3.155280\n H 4.493780 5.137905 2.608853"
  },
  {
    "path": "test/qm7/2494.xyz",
    "content": "18\ncharge = 0\n C 1.306637 -0.229622 0.611404\n C 2.762566 0.100119 0.360544\n N 3.080326 0.011784 -1.049465\n C 4.455228 0.378989 -1.338519\n C 4.714977 0.448037 -2.768791\n C 4.923473 0.524176 -3.950213\n C 5.176751 0.603645 -5.376545\n H 1.078085 -0.194794 1.678632\n H 1.068345 -1.226653 0.236027\n H 0.648955 0.486193 0.109174\n H 3.399763 -0.615874 0.892667\n H 2.998156 1.094298 0.782897\n H 2.457507 0.605256 -1.585012\n H 5.112814 -0.374158 -0.887194\n H 4.740216 1.344483 -0.881038\n H 5.905041 -0.149111 -5.688667\n H 5.566962 1.585890 -5.654765\n H 4.258288 0.434731 -5.944328"
  },
  {
    "path": "test/qm7/2495.xyz",
    "content": "20\ncharge = 0\n C 1.145958 0.588155 1.043678\n C 2.551660 0.350514 0.533294\n N 3.316112 -0.455605 1.462241\n C 4.651709 -0.764617 1.002045\n C 5.395320 -1.627462 2.012593\n C 6.768277 -1.992792 1.557164\n C 7.888904 -1.687220 2.196050\n H 0.583521 1.223313 0.356148\n H 1.169229 1.069867 2.023231\n H 0.599107 -0.354370 1.144266\n H 3.069250 1.309625 0.418900\n H 2.509402 -0.097996 -0.476107\n H 2.814996 -1.316593 1.653102\n H 5.193595 0.178108 0.867714\n H 4.657662 -1.266826 0.016593\n H 4.815296 -2.546578 2.175900\n H 5.437506 -1.104005 2.971381\n H 6.831898 -2.546000 0.620896\n H 7.873775 -1.135704 3.131335\n H 8.859833 -1.978324 1.812075"
  },
  {
    "path": "test/qm7/2496.xyz",
    "content": "18\ncharge = 0\n C 1.215745 0.408649 -0.575635\n C 2.701322 0.177003 -0.753215\n N 3.329726 -0.172804 0.505293\n C 4.738880 -0.468926 0.384085\n C 5.337859 -0.772647 1.754310\n C 6.760561 -1.057166 1.695244\n C 7.936722 -1.287805 1.625478\n H 0.753059 0.705781 -1.518970\n H 1.033973 1.191673 0.163250\n H 0.713013 -0.501337 -0.234140\n H 3.176697 1.093752 -1.119370\n H 2.867633 -0.588843 -1.531832\n H 2.847248 -0.967924 0.910501\n H 5.239981 0.408529 -0.036351\n H 4.952373 -1.308126 -0.299473\n H 4.820454 -1.631403 2.198828\n H 5.153820 0.078182 2.417373\n H 8.979613 -1.491789 1.569936"
  },
  {
    "path": "test/qm7/2497.xyz",
    "content": "21\ncharge = 0\n C 3.602701 -1.467327 4.011616\n C 4.227207 -2.203261 2.844669\n N 3.586432 -1.843706 1.597038\n C 4.176219 -2.453129 0.417656\n C 3.646468 -3.859969 0.172061\n C 2.180523 -3.873981 -0.229146\n N 1.997789 -3.255313 -1.536181\n H 4.074543 -1.754782 4.953649\n H 2.534448 -1.684268 4.076886\n H 3.719417 -0.384808 3.900492\n H 4.114642 -3.282056 2.994417\n H 5.315565 -2.009718 2.821700\n H 3.587655 -0.836887 1.499758\n H 5.277754 -2.482940 0.481176\n H 3.915470 -1.842390 -0.450077\n H 3.779831 -4.474864 1.068233\n H 4.246424 -4.333968 -0.614423\n H 1.621774 -3.285742 0.504022\n H 1.799430 -4.905227 -0.176601\n H 2.356301 -3.858235 -2.267144\n H 1.016209 -3.107749 -1.730889"
  },
  {
    "path": "test/qm7/2498.xyz",
    "content": "15\ncharge = 0\n C 1.022169 -0.182643 -0.297243\n C 2.278915 0.042860 0.075788\n N 2.984714 -0.686178 1.027493\n C 2.293155 -1.439943 1.977416\n C 2.743005 -2.546708 2.560008\n C 4.375640 -0.651150 1.044473\n N 5.166064 -0.274790 0.131778\n H 0.542814 0.492901 -0.991939\n H 0.448209 -1.026682 0.063704\n H 2.840211 0.875721 -0.334681\n H 1.324084 -1.022439 2.232434\n H 3.678992 -3.015663 2.283402\n H 2.161861 -3.009985 3.345507\n H 4.780199 -0.977539 2.001792\n H 4.681388 -0.049063 -0.735343"
  },
  {
    "path": "test/qm7/2499.xyz",
    "content": "21\ncharge = 0\n C 0.798634 -0.058805 -0.168496\n C 2.310801 -0.196249 -0.035339\n N 2.776279 -1.579399 0.006998\n C 3.020108 0.550884 -1.158077\n C 4.541485 0.536821 -1.081564\n C 5.120071 1.190792 0.162765\n N 4.678883 2.573761 0.291969\n H 0.284812 -0.582772 0.642422\n H 0.454216 -0.487008 -1.115998\n H 0.488375 0.989633 -0.141135\n H 2.606294 0.262300 0.915569\n H 2.511537 -2.055931 -0.849469\n H 2.326675 -2.079608 0.764675\n H 2.665160 1.584700 -1.157532\n H 2.707896 0.111828 -2.115517\n H 4.942631 1.045678 -1.967415\n H 4.901522 -0.494487 -1.121721\n H 6.215380 1.081280 0.133913\n H 4.781633 0.645552 1.048810\n H 5.048427 3.132108 -0.468956\n H 5.026772 2.982602 1.149799"
  },
  {
    "path": "test/qm7/2500.xyz",
    "content": "15\ncharge = 0\n C 0.924649 -0.132543 0.025104\n C 2.421263 -0.092060 -0.033338\n N 3.059561 -0.772708 0.948888\n C 3.092595 0.583000 -1.007516\n C 2.448236 1.354676 -2.121099\n C 4.505100 0.546568 -0.954966\n N 5.657745 0.488380 -0.871013\n H 0.579174 -0.721715 0.875345\n H 0.509420 -0.576561 -0.881505\n H 0.509434 0.872259 0.122457\n H 2.543587 -1.260922 1.653408\n H 4.064722 -0.796717 0.983508\n H 1.361456 1.310286 -2.057027\n H 2.739113 0.962148 -3.099816\n H 2.739127 2.408901 -2.097271"
  },
  {
    "path": "test/qm7/2501.xyz",
    "content": "19\ncharge = 0\n C 3.812966 0.894104 -1.035093\n C 3.425620 0.313443 0.325156\n N 2.166559 0.839338 0.851596\n C 3.341262 -1.179799 0.253773\n C 4.145356 -2.026538 0.881553\n C 4.054347 -3.512890 0.786159\n N 5.329383 -4.071783 0.354242\n H 3.863943 1.985840 -0.987133\n H 3.070532 0.624723 -1.793118\n H 4.785542 0.521232 -1.366381\n H 4.206740 0.572162 1.048590\n H 1.398669 0.559202 0.250350\n H 2.184044 1.853112 0.840261\n H 2.549069 -1.577108 -0.384475\n H 4.947779 -1.645143 1.510758\n H 3.200384 -3.781628 0.145478\n H 3.842249 -3.919625 1.782180\n H 5.533332 -3.781931 -0.594421\n H 5.298742 -5.083401 0.361424"
  },
  {
    "path": "test/qm7/2502.xyz",
    "content": "19\ncharge = 0\n C 1.923242 -1.074009 -0.251672\n C 3.233740 -0.344391 0.005711\n N 3.499518 0.740624 -0.941493\n C 3.380038 0.207326 1.406827\n C 2.359759 0.388899 2.237033\n C 4.794587 0.553037 1.780902\n N 4.893990 1.323488 3.008087\n H 1.924237 -1.493603 -1.261049\n H 1.071050 -0.392638 -0.179381\n H 1.766817 -1.891818 0.456056\n H 4.050853 -1.066987 -0.131688\n H 2.753020 1.425010 -0.885213\n H 3.504950 0.384397 -1.890144\n H 1.345158 0.124898 1.965572\n H 2.527723 0.791367 3.228683\n H 5.254209 1.035729 0.906533\n H 5.339040 -0.388916 1.929775\n H 4.517990 2.253386 2.864078\n H 5.864179 1.434591 3.272094"
  },
  {
    "path": "test/qm7/2503.xyz",
    "content": "21\ncharge = 0\n C 1.038080 -0.027306 0.182316\n C 2.556782 0.051077 0.070982\n N 3.073478 -0.673563 -1.088946\n C 3.082520 1.491378 0.035298\n C 2.463784 2.386971 1.098613\n C 4.605892 1.513885 0.147290\n N 5.134718 2.834234 -0.181397\n H 0.711741 -1.070102 0.142419\n H 0.562969 0.503308 -0.650040\n H 0.663309 0.402878 1.113290\n H 2.989183 -0.432817 0.957953\n H 2.637492 -0.315641 -1.932879\n H 2.821740 -1.653103 -1.030946\n H 2.819629 1.900710 -0.953587\n H 2.561945 1.933557 2.091258\n H 1.404168 2.578145 0.920678\n H 2.986965 3.344344 1.114107\n H 5.015955 0.706836 -0.470101\n H 4.876243 1.297417 1.187859\n H 5.067046 2.993535 -1.179978\n H 6.118150 2.887757 0.051390"
  },
  {
    "path": "test/qm7/2504.xyz",
    "content": "21\ncharge = 0\n C 2.993643 -1.301747 -0.508171\n C 2.404621 -0.065482 0.158722\n N 0.973693 0.082035 -0.108273\n C 2.620488 -0.022274 1.691754\n C 2.309607 1.386963 2.197611\n C 4.052600 -0.382960 2.061498\n N 1.732948 -1.026377 2.286042\n H 2.719907 -1.317769 -1.566425\n H 2.597998 -2.205110 -0.035932\n H 4.083742 -1.333096 -0.450302\n H 2.895990 0.824767 -0.251155\n H 0.524850 -0.820403 0.008034\n H 0.824393 0.353635 -1.071679\n H 2.374666 1.420546 3.288854\n H 1.303337 1.681794 1.894115\n H 3.015297 2.120866 1.796023\n H 4.213032 -0.226025 3.132483\n H 4.271795 -1.427831 1.837273\n H 4.768469 0.246267 1.526944\n H 0.785685 -0.664868 2.298591\n H 1.994416 -1.190022 3.251102"
  },
  {
    "path": "test/qm7/2505.xyz",
    "content": "17\ncharge = 0\n C 1.095284 0.205278 0.355804\n C 2.543152 -0.035399 -0.079759\n N 2.736291 -1.212787 -0.923077\n C 3.072429 1.148055 -0.752978\n C 3.472247 2.143733 -1.295797\n C 3.972907 3.327980 -1.978136\n N 2.893385 4.248226 -2.320605\n H 0.716996 -0.668592 0.893008\n H 0.460811 0.378545 -0.516711\n H 1.018305 1.075139 1.011613\n H 3.146260 -0.194673 0.823203\n H 2.265189 -1.077543 -1.810402\n H 2.313347 -2.020276 -0.479607\n H 4.567735 2.993134 -2.842678\n H 4.666916 3.850715 -1.310951\n H 2.214773 3.778174 -2.907028\n H 3.263102 5.026790 -2.852479"
  },
  {
    "path": "test/qm7/2506.xyz",
    "content": "21\ncharge = 0\n C 3.377190 -1.427013 -1.842855\n C 3.099154 -0.093102 -1.157894\n N 1.677389 0.191900 -0.991570\n C 3.753802 0.005272 0.214216\n C 5.269545 -0.138768 0.266096\n C 5.984923 0.915385 -0.572235\n N 5.666831 -0.135187 1.670534\n H 2.852442 -1.483398 -2.800571\n H 3.030685 -2.257903 -1.219461\n H 4.441597 -1.578736 -2.042270\n H 3.497268 0.708314 -1.791805\n H 1.256046 -0.505414 -0.386396\n H 1.198839 0.127309 -1.882537\n H 3.324701 -0.763324 0.868631\n H 3.473805 0.973500 0.646954\n H 5.538729 -1.128085 -0.123001\n H 5.708464 1.921683 -0.240570\n H 5.744302 0.835079 -1.635908\n H 7.069154 0.814278 -0.472354\n H 5.415865 0.751398 2.095972\n H 6.673479 -0.219179 1.751824"
  },
  {
    "path": "test/qm7/2507.xyz",
    "content": "17\ncharge = 0\n C 2.418723 -0.732317 1.163020\n C 2.541652 0.144543 -0.072063\n N 3.016159 1.480224 0.216857\n C 2.122550 2.480053 0.554481\n C 0.800275 2.379215 0.687585\n C 4.366638 1.759918 0.211048\n N 5.352840 0.991910 0.002318\n H 2.041139 -1.720416 0.890713\n H 1.731687 -0.291434 1.887369\n H 3.387387 -0.860095 1.650333\n H 1.578799 0.238626 -0.578941\n H 3.224975 -0.304638 -0.797446\n H 2.606497 3.437643 0.719499\n H 0.251887 1.455560 0.559834\n H 0.231330 3.262261 0.941390\n H 4.567640 2.812541 0.417886\n H 5.075621 0.027125 -0.166071"
  },
  {
    "path": "test/qm7/2508.xyz",
    "content": "21\ncharge = 0\n C 0.934243 -0.225617 -0.609141\n C 1.874411 -1.415499 -0.644579\n N 2.794077 -1.469238 0.478132\n C 2.105597 -1.698301 1.728646\n C 3.834059 -2.452765 0.249205\n C 5.007331 -2.338106 1.208860\n N 6.068600 -3.236684 0.781721\n H 0.371121 -0.169739 -1.543535\n H 1.497695 0.702560 -0.489968\n H 0.206845 -0.291280 0.202025\n H 2.479826 -1.355562 -1.553822\n H 1.284988 -2.349989 -0.723452\n H 1.368913 -0.914675 1.906551\n H 2.808907 -1.672389 2.561469\n H 1.583558 -2.673605 1.751224\n H 4.216416 -2.296901 -0.765953\n H 3.447037 -3.487957 0.282142\n H 4.706142 -2.644331 2.214175\n H 5.301052 -1.279244 1.268422\n H 6.481661 -2.911464 -0.084086\n H 6.810631 -3.268202 1.468265"
  },
  {
    "path": "test/qm7/2509.xyz",
    "content": "19\ncharge = 0\n C 2.635303 -0.668006 -0.815151\n C 2.704575 0.251496 0.396716\n N 3.316631 1.536551 0.137210\n C 2.456463 2.529047 -0.461250\n C 4.690341 1.648413 0.114468\n C 5.251404 2.997616 -0.237222\n N 5.530929 0.724668 0.392419\n H 2.168063 -1.618970 -0.548378\n H 3.632204 -0.875769 -1.208542\n H 2.043225 -0.218299 -1.615552\n H 3.244911 -0.234651 1.213724\n H 1.695891 0.441542 0.775093\n H 1.481321 2.502959 0.031255\n H 2.293978 2.368091 -1.535943\n H 2.862660 3.529163 -0.329162\n H 4.889157 3.775755 0.439773\n H 4.988382 3.293240 -1.256280\n H 6.333375 2.933209 -0.157655\n H 5.079979 -0.162264 0.598278"
  },
  {
    "path": "test/qm7/2510.xyz",
    "content": "17\ncharge = 0\n C 3.338110 -1.139709 0.046827\n C 2.802822 0.231497 0.406410\n N 3.168194 1.268119 -0.548578\n C 2.466794 2.507714 -0.287519\n C 4.590080 1.470724 -0.678214\n C 5.256433 1.911943 0.564003\n N 5.726770 2.247413 1.558529\n H 2.904237 -1.889785 0.710925\n H 4.422627 -1.207696 0.158254\n H 3.077183 -1.399973 -0.981476\n H 3.118132 0.500983 1.429620\n H 1.709902 0.197047 0.417088\n H 1.391229 2.324345 -0.316470\n H 2.706016 3.238624 -1.063439\n H 2.714318 2.949475 0.691429\n H 4.778365 2.225206 -1.446750\n H 5.075699 0.550645 -1.010218"
  },
  {
    "path": "test/qm7/2511.xyz",
    "content": "19\ncharge = 0\n C 2.036797 0.512252 -1.295462\n C 2.303851 0.107633 0.147131\n N 2.954373 1.138964 0.921096\n C 2.130870 2.040090 1.696840\n C 1.633105 1.447848 3.005633\n C 4.307823 1.294943 0.884603\n N 5.195863 0.631474 0.257777\n H 1.548247 -0.299812 -1.839448\n H 2.967802 0.757769 -1.809648\n H 1.386056 1.388638 -1.341054\n H 2.917294 -0.798966 0.179277\n H 1.364860 -0.147409 0.645427\n H 1.280480 2.362732 1.084406\n H 2.717984 2.939809 1.898857\n H 1.039809 0.545766 2.838040\n H 1.001806 2.166199 3.534692\n H 2.471409 1.183840 3.653744\n H 4.643717 2.129775 1.505181\n H 4.797154 -0.122345 -0.298694"
  },
  {
    "path": "test/qm7/2512.xyz",
    "content": "15\ncharge = 0\n C 1.446276 0.894320 0.147299\n C 2.649970 -0.004080 -0.046946\n N 3.175169 -0.464617 1.218908\n C 4.470300 -0.781232 1.411243\n C 4.983270 -1.449272 2.468081\n C 6.370405 -1.668382 2.588728\n N 7.504459 -1.859623 2.701146\n H 1.058385 1.224081 -0.818124\n H 1.706136 1.775102 0.737401\n H 0.639085 0.364815 0.661165\n H 3.449475 0.541254 -0.554973\n H 2.382825 -0.851181 -0.693525\n H 2.505263 -0.833697 1.875460\n H 5.141290 -0.427973 0.633592\n H 4.349092 -1.830524 3.261136"
  },
  {
    "path": "test/qm7/2513.xyz",
    "content": "21\ncharge = 0\n C 2.384294 -2.879119 -2.327667\n C 3.182144 -2.029282 -1.360787\n N 4.542975 -1.855450 -1.830738\n C 5.347760 -0.890046 -1.096447\n C 5.547259 -1.322099 0.346389\n C 6.683424 -0.724746 -1.828322\n N 7.528716 -1.900423 -1.909533\n H 1.367865 -3.036195 -1.961061\n H 2.857442 -3.853874 -2.464500\n H 2.311124 -2.398943 -3.308436\n H 3.207343 -2.522640 -0.384928\n H 2.670106 -1.061634 -1.208544\n H 4.511550 -1.568846 -2.803765\n H 4.861546 0.104934 -1.084927\n H 5.960405 -2.332668 0.393021\n H 4.610555 -1.316585 0.906065\n H 6.234299 -0.639392 0.853005\n H 7.250176 0.080825 -1.351956\n H 6.473347 -0.383593 -2.850430\n H 7.908815 -2.127551 -0.999257\n H 6.966947 -2.694652 -2.195993"
  },
  {
    "path": "test/qm7/2514.xyz",
    "content": "17\ncharge = 0\n C 0.903849 0.074049 0.054036\n C 2.416522 0.041001 0.021362\n N 2.955112 1.388481 -0.062288\n C 4.397484 1.472949 -0.083175\n C 4.855443 2.912800 -0.267461\n C 5.024024 0.891241 1.124715\n N 5.464792 0.442080 2.087989\n H 0.497668 -0.938685 0.083853\n H 0.507039 0.582832 -0.826695\n H 0.541551 0.599851 0.942280\n H 2.756966 -0.506215 -0.864656\n H 2.797213 -0.507697 0.897286\n H 2.591175 1.956467 0.695332\n H 4.750957 0.875225 -0.931512\n H 4.520993 3.531987 0.567855\n H 4.425947 3.306253 -1.188924\n H 5.943073 2.973769 -0.319306"
  },
  {
    "path": "test/qm7/2515.xyz",
    "content": "21\ncharge = 0\n C 1.257773 -0.267842 0.195939\n C 2.691152 0.199994 0.335798\n N 3.281992 -0.285161 1.566860\n C 4.683187 0.054579 1.713136\n C 5.184423 -0.252217 3.121939\n C 4.649107 0.745751 4.141195\n N 4.868701 -1.643632 3.441790\n H 0.806482 0.124459 -0.717901\n H 0.660245 0.062230 1.048353\n H 1.203319 -1.359673 0.148585\n H 2.721089 1.295138 0.356870\n H 3.268320 -0.107197 -0.555148\n H 3.199740 -1.295890 1.592651\n H 4.796925 1.126561 1.519457\n H 5.318130 -0.475015 0.983865\n H 6.277026 -0.175880 3.092500\n H 3.556126 0.739500 4.131343\n H 4.982758 1.763512 3.918805\n H 4.989586 0.493290 5.148942\n H 3.894798 -1.707096 3.719359\n H 5.409407 -1.950192 4.240862"
  },
  {
    "path": "test/qm7/2516.xyz",
    "content": "17\ncharge = 0\n C 0.935018 0.098780 -0.002434\n C 2.448117 0.062534 0.015092\n N 2.991760 0.395831 -1.288722\n C 4.433825 0.440665 -1.316577\n C 4.916160 0.684380 -2.744700\n C 6.365619 0.712716 -2.840698\n N 7.513678 0.730561 -2.897643\n H 0.529545 -0.186553 0.970159\n H 0.541958 -0.584877 -0.757440\n H 0.566985 1.103562 -0.230839\n H 2.791169 -0.945956 0.270342\n H 2.827615 0.729730 0.808514\n H 2.613336 1.287535 -1.590216\n H 4.815378 -0.525202 -0.972451\n H 4.866871 1.204557 -0.649614\n H 4.530242 1.638350 -3.119028\n H 4.527534 -0.098712 -3.400834"
  },
  {
    "path": "test/qm7/2517.xyz",
    "content": "21\ncharge = 0\n C 2.172675 0.388795 -3.575298\n C 2.791111 0.512237 -2.198698\n N 4.058299 1.211501 -2.255544\n C 4.661534 1.424226 -0.958074\n C 5.985876 2.150723 -1.084313\n N 6.587965 2.368331 0.212807\n C 7.853673 3.063148 0.141896\n H 1.233029 -0.165961 -3.532590\n H 2.851532 -0.127438 -4.257167\n H 1.954949 1.374294 -3.998219\n H 2.978352 -0.486386 -1.787822\n H 2.074417 0.997888 -1.511747\n H 3.924926 2.105433 -2.715870\n H 4.832379 0.440120 -0.502698\n H 4.013646 1.982002 -0.260559\n H 5.815992 3.133797 -1.542619\n H 6.635666 1.591688 -1.779496\n H 6.714742 1.477513 0.677798\n H 7.692437 4.078513 -0.231616\n H 8.594665 2.582036 -0.518699\n H 8.287842 3.145637 1.140337"
  },
  {
    "path": "test/qm7/2518.xyz",
    "content": "19\ncharge = 0\n C 1.925790 0.583611 0.340280\n C 3.393429 0.502782 -0.030481\n N 4.021385 -0.608394 0.641087\n C 5.262384 -0.828972 0.443308\n C 6.160919 -0.018329 -0.448931\n N 5.860288 -1.876305 1.074867\n C 5.131707 -2.741968 1.959350\n H 1.437266 1.422535 -0.162331\n H 1.812019 0.711147 1.419035\n H 1.410658 -0.337457 0.058866\n H 3.881122 1.455390 0.230631\n H 3.481185 0.410458 -1.124677\n H 5.779593 -0.022803 -1.472760\n H 7.185013 -0.394092 -0.462277\n H 6.180908 1.022879 -0.118559\n H 6.834150 -2.042492 0.914525\n H 4.704106 -2.181790 2.795852\n H 5.808506 -3.503813 2.346930\n H 4.301881 -3.229197 1.439376"
  },
  {
    "path": "test/qm7/2519.xyz",
    "content": "19\ncharge = 0\n C 2.674646 -2.266476 0.820157\n C 2.875844 -0.878850 0.227733\n N 3.286888 -0.872320 -1.154964\n C 2.345372 -1.299508 -2.157052\n C 4.606938 -0.809748 -1.474041\n N 5.068030 -1.053066 -2.630178\n C 6.476695 -0.858644 -2.832048\n H 2.366690 -2.193529 1.866217\n H 3.599101 -2.847103 0.775271\n H 1.900984 -2.820555 0.283934\n H 3.633241 -0.338343 0.802704\n H 1.947627 -0.302421 0.314467\n H 1.348135 -0.943128 -1.888637\n H 2.312018 -2.390225 -2.269163\n H 2.638402 -0.881090 -3.119479\n H 5.242315 -0.501306 -0.630424\n H 6.648794 -0.091600 -3.594643\n H 6.933992 -1.780223 -3.206221\n H 7.017077 -0.555135 -1.920742"
  },
  {
    "path": "test/qm7/2520.xyz",
    "content": "19\ncharge = 0\n C 2.877207 0.589306 -0.189744\n C 1.398934 0.407816 -0.497105\n N 0.972770 -0.973889 -0.560121\n C 0.804651 -1.717538 0.668265\n C -0.623969 -2.188727 0.899094\n N 1.242833 -1.574877 -1.716371\n C 1.162625 -2.840961 -1.862517\n H 3.138343 1.650427 -0.169455\n H 3.484271 0.101133 -0.954817\n H 3.141469 0.162239 0.781412\n H 1.160786 0.853884 -1.464271\n H 0.786715 0.915989 0.254439\n H 1.113327 -1.070230 1.492846\n H 1.495175 -2.572838 0.671849\n H -1.299189 -1.335060 0.986071\n H -0.690147 -2.773184 1.820406\n H -0.979950 -2.810119 0.076128\n H 1.389483 -3.230482 -2.847454\n H 0.875745 -3.545289 -1.082744"
  },
  {
    "path": "test/qm7/2521.xyz",
    "content": "19\ncharge = 0\n C 3.100034 -1.386797 0.680810\n C 2.689015 -0.163981 -0.128626\n N 1.251670 -0.049441 -0.347836\n C 3.162345 1.141691 0.495459\n N 4.602063 1.198214 0.636962\n C 5.111924 2.288292 1.439137\n C 5.148773 0.899855 1.944868\n H 2.738389 -2.300624 0.201670\n H 2.672020 -1.345470 1.688507\n H 4.185660 -1.462434 0.773411\n H 3.159187 -0.228942 -1.116072\n H 0.764155 -0.050406 0.542192\n H 0.910644 -0.852950 -0.861469\n H 2.651839 1.288923 1.466909\n H 2.846922 1.958092 -0.159238\n H 4.388240 2.960978 1.894300\n H 6.014827 2.765604 1.073704\n H 4.450128 0.643993 2.738215\n H 6.080055 0.343613 1.956907"
  },
  {
    "path": "test/qm7/2522.xyz",
    "content": "17\ncharge = 0\n C 2.501198 -0.990200 0.648395\n C 2.959389 0.122291 -0.277160\n N 3.080793 1.370227 0.436654\n C 4.190980 1.965432 0.395093\n N 4.408005 3.214020 0.956896\n C 3.746743 3.578007 2.180287\n C 5.214263 3.343089 2.154487\n H 2.347365 -1.917673 0.091753\n H 1.562805 -0.718421 1.135740\n H 3.243502 -1.178083 1.427931\n H 2.211594 0.258426 -1.066843\n H 3.901212 -0.163095 -0.773743\n H 5.068157 1.575874 -0.139760\n H 3.118443 2.820118 2.636082\n H 3.367170 4.592638 2.223403\n H 5.576500 2.429544 2.617558\n H 5.903972 4.179796 2.171746"
  },
  {
    "path": "test/qm7/2523.xyz",
    "content": "13\ncharge = 0\n C 1.055633 0.035130 -0.050760\n C 2.393076 0.085252 0.005344\n N 3.260383 -1.000543 0.127028\n C 2.908894 -2.323581 0.213221\n N 3.679167 -3.323760 0.323780\n C 3.075403 1.338352 -0.059698\n C 3.682698 2.373782 -0.111553\n H 0.496836 -0.888528 -0.005498\n H 0.502157 0.956912 -0.145716\n H 4.242369 -0.778191 0.153356\n H 1.835264 -2.496876 0.179570\n H 4.662499 -3.050449 0.345765\n H 4.205230 3.300219 -0.158829"
  },
  {
    "path": "test/qm7/2524.xyz",
    "content": "15\ncharge = 0\n C 1.022578 -0.178172 0.019454\n C 2.328540 0.033006 -0.128065\n N 3.099191 0.845138 0.673880\n C 4.478771 0.896817 0.682218\n N 5.283963 0.116604 0.072486\n C 5.071189 1.986194 1.479662\n C 4.442477 3.060825 1.941627\n H 0.491895 -0.798133 -0.688384\n H 0.453172 0.260961 0.831128\n H 2.867017 -0.422000 -0.951899\n H 2.623162 1.378516 1.381800\n H 4.802195 -0.625001 -0.429827\n H 6.133640 1.852285 1.647809\n H 3.391377 3.258032 1.756526\n H 4.974744 3.812518 2.511496"
  },
  {
    "path": "test/qm7/2525.xyz",
    "content": "13\ncharge = 0\n C 1.087155 0.059298 -0.029064\n C 2.409148 0.205369 0.013494\n N 3.255958 -0.502932 0.836931\n C 4.630876 -0.369921 0.900054\n N 5.392845 0.405380 0.238334\n C 5.215936 -1.262581 1.869357\n C 5.672663 -2.016821 2.683038\n H 0.499254 0.659219 -0.708154\n H 0.562767 -0.650298 0.601088\n H 2.900717 0.924510 -0.630795\n H 2.847687 -1.184372 1.455600\n H 4.877751 0.989852 -0.415135\n H 6.101255 -2.677403 3.399851"
  },
  {
    "path": "test/qm7/2526.xyz",
    "content": "19\ncharge = 0\n C 0.815850 -0.105351 -0.058480\n C 2.346009 -0.020877 -0.057404\n N 2.947545 -0.832898 -1.107257\n C 2.785371 1.434918 -0.314610\n N 2.436370 1.866388 -1.661828\n C 2.862599 -0.430757 1.292409\n C 3.852142 -1.281466 1.524224\n H 0.429844 0.287277 -1.001868\n H 0.377822 0.473441 0.760571\n H 0.491356 -1.143157 0.052458\n H 2.554254 -0.535055 -1.993773\n H 2.684503 -1.804163 -0.981229\n H 3.861997 1.495148 -0.121113\n H 2.285851 2.080457 0.413009\n H 3.228852 1.781618 -2.283014\n H 2.141573 2.831479 -1.679973\n H 2.356384 0.038176 2.134461\n H 4.389136 -1.754609 0.709890\n H 4.161833 -1.517958 2.535728"
  },
  {
    "path": "test/qm7/2527.xyz",
    "content": "17\ncharge = 0\n C 0.943964 -0.202113 0.110034\n C 2.471467 -0.160810 0.001045\n N 3.088207 -1.490860 0.011986\n C 2.875602 0.519610 -1.331340\n N 4.288648 0.669968 -1.562837\n C 3.017271 0.609774 1.119407\n C 3.450228 1.263494 2.028935\n H 0.530957 -0.753601 -0.739831\n H 0.517097 0.803259 0.106949\n H 0.636470 -0.701827 1.030642\n H 2.575107 -2.102957 -0.613454\n H 3.041599 -1.896979 0.938324\n H 2.392194 1.498542 -1.386373\n H 2.446160 -0.091432 -2.135289\n H 4.742475 -0.218877 -1.379064\n H 4.675804 1.330839 -0.899000\n H 3.834350 1.837971 2.838568"
  },
  {
    "path": "test/qm7/2528.xyz",
    "content": "19\ncharge = 0\n C 2.896589 1.411859 0.329008\n C 2.535450 -0.003510 -0.095600\n N 2.986914 -0.360644 -1.437141\n C 3.031301 -1.076500 0.901163\n N 2.494705 -2.400574 0.612195\n C 4.528617 -1.164206 0.926257\n C 5.309914 -0.669076 1.874784\n H 2.477226 2.141645 -0.368443\n H 3.981482 1.545208 0.352133\n H 2.511459 1.640732 1.327329\n H 1.442202 -0.095666 -0.102803\n H 3.959636 -0.100441 -1.557981\n H 2.462184 0.148167 -2.137014\n H 2.690822 -0.781503 1.899644\n H 2.599130 -2.563919 -0.385728\n H 1.499067 -2.415548 0.801024\n H 4.977907 -1.692892 0.087280\n H 4.898135 -0.155740 2.738687\n H 6.388650 -0.768382 1.832385"
  },
  {
    "path": "test/qm7/2529.xyz",
    "content": "17\ncharge = 0\n C 0.966173 -0.051021 -0.007469\n C 2.481117 0.045111 0.094891\n N 2.993718 1.385047 0.333396\n C 3.056703 -0.894468 1.180708\n N 4.509503 -0.964097 1.194484\n C 2.565580 -0.497975 2.501978\n C 2.147084 -0.136917 3.567975\n H 0.595664 0.583630 -0.816399\n H 0.497149 0.274500 0.924703\n H 0.640813 -1.076059 -0.209414\n H 2.921164 -0.300311 -0.848676\n H 2.554377 1.779137 1.159013\n H 2.778534 1.996056 -0.443766\n H 2.675682 -1.903209 0.981462\n H 4.864811 -0.012605 1.190288\n H 4.827500 -1.396347 0.334574\n H 1.790438 0.161227 4.525462"
  },
  {
    "path": "test/qm7/2530.xyz",
    "content": "21\ncharge = 0\n C 3.263289 1.555433 -1.537363\n C 2.612281 0.820667 -0.374717\n N 1.299290 0.260373 -0.673703\n C 3.485421 -0.322766 0.133052\n N 4.826316 0.068025 0.517415\n C 4.845228 0.862439 1.723834\n C 5.689408 -1.081893 0.649480\n H 2.638641 2.389637 -1.868417\n H 3.398630 0.876903 -2.386474\n H 4.247135 1.940869 -1.262250\n H 2.457806 1.530559 0.446032\n H 1.365489 -0.366605 -1.469175\n H 0.658138 0.996617 -0.943225\n H 3.575624 -1.057505 -0.676906\n H 2.948423 -0.825511 0.957628\n H 4.273557 1.782558 1.591907\n H 5.873455 1.143891 1.961888\n H 4.427869 0.323668 2.594832\n H 5.718937 -1.636711 -0.290972\n H 5.364245 -1.776743 1.445902\n H 6.706212 -0.757207 0.883142"
  },
  {
    "path": "test/qm7/2531.xyz",
    "content": "17\ncharge = 0\n C 1.040503 -0.831548 0.145112\n C 2.280685 0.028785 0.333975\n N 2.093117 1.387600 -0.143399\n C 2.325075 1.760023 -1.435404\n N 1.997782 2.828018 -2.039733\n C 2.796705 0.083963 1.743801\n C 2.275332 -0.529600 2.796149\n H 0.742070 -0.826584 -0.904593\n H 0.203889 -0.448148 0.735092\n H 1.224741 -1.865855 0.443668\n H 3.085791 -0.389430 -0.284624\n H 1.479087 1.972426 0.403377\n H 2.904898 1.014217 -1.986732\n H 1.458554 3.453340 -1.439828\n H 3.676679 0.710731 1.869882\n H 1.396405 -1.160249 2.723120\n H 2.719596 -0.424860 3.778946"
  },
  {
    "path": "test/qm7/2532.xyz",
    "content": "15\ncharge = 0\n C 0.758484 -0.394637 -0.111445\n C 2.213367 0.047442 -0.002378\n N 2.297175 1.438499 0.401003\n C 3.330268 2.245001 0.000612\n N 3.702484 3.360695 0.473685\n C 2.968160 -0.837604 0.891457\n C 3.574477 -1.548813 1.644805\n H 0.232502 0.241259 -0.824736\n H 0.262551 -0.320576 0.858963\n H 0.698324 -1.432877 -0.439818\n H 2.668617 -0.012509 -0.997042\n H 1.890544 1.650434 1.300729\n H 3.853066 1.854707 -0.876450\n H 3.155053 3.629042 1.292190\n H 4.120638 -2.176461 2.309034"
  },
  {
    "path": "test/qm7/2533.xyz",
    "content": "19\ncharge = 0\n C 3.156584 -0.626747 -1.683146\n C 3.323980 -0.155184 -0.253124\n N 4.209269 0.990481 -0.194056\n C 4.441120 1.489946 0.950672\n N 5.249699 2.560356 1.139226\n C 5.465254 3.071199 2.469813\n C 5.873807 3.157389 -0.014761\n H 2.489755 -1.491133 -1.736873\n H 4.122888 -0.907156 -2.108243\n H 2.740512 0.171335 -2.302035\n H 3.716489 -0.983288 0.354922\n H 2.336127 0.093556 0.161355\n H 4.009189 1.100531 1.884555\n H 4.534448 3.411638 2.937281\n H 6.138393 3.925767 2.419350\n H 5.926318 2.326553 3.128409\n H 5.122841 3.506563 -0.730079\n H 6.501697 2.431538 -0.540545\n H 6.487011 3.999868 0.302678"
  },
  {
    "path": "test/qm7/2534.xyz",
    "content": "17\ncharge = 0\n C 1.205626 0.405072 -0.224692\n C 2.667860 0.132999 0.061545\n N 3.140608 -0.993525 -0.720163\n C 4.347135 -1.340140 -0.584693\n N 4.882028 -2.388663 -1.278404\n C 6.184979 -2.815574 -1.175707\n C 6.727146 -3.833711 -1.841033\n H 0.843948 1.253210 0.361680\n H 0.598758 -0.469229 0.019905\n H 1.058048 0.627768 -1.283532\n H 2.797403 -0.062619 1.135007\n H 3.255946 1.032723 -0.166491\n H 5.067338 -0.849428 0.084388\n H 4.251908 -2.866972 -1.904841\n H 6.777069 -2.233843 -0.475610\n H 6.159426 -4.430808 -2.545438\n H 7.765484 -4.087578 -1.686533"
  },
  {
    "path": "test/qm7/2535.xyz",
    "content": "19\ncharge = 0\n C 2.114869 -0.719989 -1.045561\n C 2.065792 0.627918 -0.341841\n N 2.524382 0.609974 1.032006\n C 1.712539 -0.073250 2.001400\n N 3.865219 0.574265 1.135233\n C 4.442682 0.164964 2.196281\n C 5.927505 0.210435 2.300121\n H 1.781664 -0.622960 -2.081890\n H 1.469523 -1.454522 -0.556695\n H 3.135339 -1.109053 -1.050541\n H 1.045024 1.022663 -0.346896\n H 2.697241 1.346198 -0.867946\n H 0.667515 0.005238 1.702146\n H 1.816876 0.390480 2.987208\n H 1.972808 -1.138980 2.101851\n H 3.888746 -0.208048 3.060560\n H 6.357280 0.579505 1.368692\n H 6.340078 -0.781541 2.511193\n H 6.248319 0.866211 3.116789"
  },
  {
    "path": "test/qm7/2536.xyz",
    "content": "19\ncharge = 0\n C 0.686479 0.934253 -1.043748\n C 2.045498 1.331255 -1.577947\n N 3.093492 0.630735 -0.878185\n C 4.403857 0.809456 -1.168203\n N 4.805340 1.602394 -2.072849\n C 6.235634 1.702787 -2.284805\n C 6.542060 2.685640 -3.396453\n H -0.101852 1.467484 -1.577043\n H 0.591711 1.175474 0.018730\n H 0.507933 -0.137289 -1.170015\n H 2.202559 2.410864 -1.476877\n H 2.119923 1.115741 -2.649605\n H 2.846591 -0.012810 -0.149946\n H 5.075153 0.201403 -0.544091\n H 6.661008 0.722473 -2.544370\n H 6.743711 2.029629 -1.365924\n H 6.069939 2.366724 -4.328299\n H 7.619188 2.767816 -3.563152\n H 6.152697 3.675472 -3.148328"
  },
  {
    "path": "test/qm7/2537.xyz",
    "content": "19\ncharge = 0\n C 1.095747 -0.550163 0.362563\n C 2.532009 -0.225208 0.010721\n N 2.939544 1.013350 0.622299\n C 4.208197 1.517349 0.506625\n N 5.127888 1.071981 -0.256481\n C 4.459861 2.726728 1.373174\n C 5.836310 3.335009 1.204092\n H 0.787711 -1.483164 -0.111528\n H 0.421637 0.240832 0.025608\n H 0.972090 -0.670582 1.442552\n H 2.631579 -0.138302 -1.077763\n H 3.190502 -1.049024 0.322635\n H 2.389367 1.336301 1.400117\n H 4.825173 0.250965 -0.775566\n H 4.302858 2.432300 2.418706\n H 3.683869 3.469093 1.152517\n H 6.614567 2.608962 1.440134\n H 5.952743 4.200899 1.859836\n H 5.996847 3.652272 0.173368"
  },
  {
    "path": "test/qm7/2538.xyz",
    "content": "17\ncharge = 0\n C 2.072140 -1.386817 0.905176\n C 3.002351 -0.714897 -0.082170\n N 3.934668 0.143187 0.597684\n C 4.887753 0.871891 -0.045326\n N 5.092159 0.902860 -1.311356\n C 5.776830 1.710219 0.782970\n C 5.761663 1.846264 2.103176\n H 1.367871 -2.035929 0.383141\n H 1.493933 -0.648120 1.466420\n H 2.630436 -2.001557 1.616083\n H 2.416362 -0.132529 -0.805934\n H 3.545335 -1.477025 -0.657246\n H 3.874193 0.202352 1.597341\n H 4.442525 0.301765 -1.813797\n H 6.501551 2.250308 0.183992\n H 5.060259 1.331843 2.752826\n H 6.470660 2.496577 2.600919"
  },
  {
    "path": "test/qm7/2539.xyz",
    "content": "15\ncharge = 0\n C 1.188853 0.138300 0.067233\n C 2.672597 -0.132970 0.193517\n N 3.314325 -0.064489 -1.093447\n C 4.654709 -0.279401 -1.258200\n N 5.538300 -0.444560 -0.350553\n C 5.063865 -0.292333 -2.642859\n C 5.371881 -0.304701 -3.802530\n H 0.710610 0.094307 1.046566\n H 0.704880 -0.604716 -0.572442\n H 1.006263 1.128831 -0.355558\n H 2.837534 -1.117377 0.654307\n H 3.127796 0.608682 0.861026\n H 2.737612 -0.110560 -1.915652\n H 5.120964 -0.423674 0.577584\n H 5.670330 -0.318050 -4.824382"
  },
  {
    "path": "test/qm7/2540.xyz",
    "content": "12\ncharge = 0\n C 1.022114 -0.202743 -0.001306\n C 2.332208 0.064509 -0.025594\n N 3.165597 0.270385 1.066760\n C 2.742536 0.567550 2.343273\n N 3.445873 0.657276 3.389976\n C 3.008755 0.168618 -1.286248\n N 3.582532 0.238889 -2.281541\n H 0.476542 -0.336245 0.922198\n H 0.480153 -0.285490 -0.931521\n H 4.157969 0.208895 0.903349\n H 1.673225 0.765109 2.407158\n H 4.428787 0.441757 3.220406"
  },
  {
    "path": "test/qm7/2541.xyz",
    "content": "12\ncharge = 0\n C 1.054693 -0.004933 0.070878\n C 2.369603 -0.197509 0.067535\n N 3.283960 0.643128 -0.537810\n C 4.646895 0.463098 -0.553281\n N 5.369466 -0.452465 -0.053898\n C 5.319048 1.529638 -1.275973\n N 5.813472 2.390518 -1.854822\n H 0.407601 -0.712105 0.568714\n H 0.592758 0.847807 -0.413713\n H 2.802865 -1.059258 0.560372\n H 2.928874 1.459474 -1.009947\n H 4.826867 -1.160003 0.434555"
  },
  {
    "path": "test/qm7/2542.xyz",
    "content": "14\ncharge = 0\n C 0.788351 0.143550 -0.496685\n C 2.210870 0.120780 0.048610\n N 2.234448 -0.177732 1.459489\n C 3.207902 0.318869 2.293782\n N 3.507283 -0.044030 3.467888\n C 3.038646 -0.820992 -0.728822\n N 3.668444 -1.577794 -1.322425\n H 0.208386 0.892611 0.042801\n H 0.312211 -0.830737 -0.369525\n H 0.787490 0.382944 -1.560633\n H 2.656830 1.112377 -0.078363\n H 1.806983 -1.050621 1.732414\n H 3.743321 1.166428 1.858093\n H 2.957436 -0.845653 3.777976"
  },
  {
    "path": "test/qm7/2543.xyz",
    "content": "14\ncharge = 0\n C 0.852016 0.039163 -0.244867\n C 2.362427 -0.046434 -0.221591\n N 2.804419 -0.972866 0.790697\n C 4.118455 -1.235812 1.017566\n N 5.150545 -0.771415 0.434183\n C 4.323640 -2.194794 2.091893\n N 4.442832 -2.954153 2.946137\n H 0.526280 0.740952 -1.013308\n H 0.462347 0.388361 0.714462\n H 0.405908 -0.933094 -0.467599\n H 2.792177 0.944682 -0.027078\n H 2.735241 -0.369732 -1.201826\n H 2.117938 -1.429767 1.365660\n H 4.900463 -0.110799 -0.298428"
  },
  {
    "path": "test/qm7/2544.xyz",
    "content": "17\ncharge = 0\n C 1.527902 0.099041 1.352007\n C 2.793860 0.252538 0.591340\n N 3.917192 0.206770 1.171269\n N 4.991948 0.366862 0.260737\n C 6.128299 -0.480286 0.647724\n C 6.181420 0.967156 0.896712\n C 6.143157 1.530242 2.285345\n H 0.959335 -0.757678 0.977408\n H 0.893252 0.980507 1.218743\n H 1.731110 -0.041111 2.413177\n H 2.745679 0.405607 -0.491570\n H 6.657103 -0.935264 -0.182148\n H 5.965839 -1.117370 1.511197\n H 6.725656 1.573921 0.177796\n H 5.611299 0.873096 2.970924\n H 5.647617 2.504767 2.297423\n H 7.164023 1.668613 2.650715"
  },
  {
    "path": "test/qm7/2545.xyz",
    "content": "17\ncharge = 0\n C 1.666602 -0.277837 -2.254487\n C 2.635935 -0.230048 -1.130686\n N 3.814341 -0.671032 -1.261734\n N 4.567557 -0.536581 -0.068274\n C 5.462396 -1.688008 0.111182\n C 6.013984 -0.399234 -0.330112\n C 6.557997 -0.206706 -1.713524\n H 1.311859 0.728907 -2.495633\n H 0.785602 -0.863099 -1.973662\n H 2.124276 -0.719700 -3.138967\n H 2.316332 0.194189 -0.173436\n H 5.381901 -2.466403 -0.640801\n H 5.561289 -2.029220 1.135447\n H 6.475008 0.228163 0.428190\n H 6.400785 0.819996 -2.054944\n H 7.634117 -0.398468 -1.711872\n H 6.083520 -0.876138 -2.428687"
  },
  {
    "path": "test/qm7/2546.xyz",
    "content": "17\ncharge = 0\n C 2.273758 -0.953986 1.048217\n C 2.789771 -0.122930 -0.094506\n N 2.850795 1.155307 -0.143808\n N 3.222899 -0.838339 -1.156857\n C 3.775900 -0.380654 -2.412924\n C 3.910537 -1.862014 -2.834976\n C 3.310880 -2.251501 -1.464500\n H 1.944327 -0.311864 1.863494\n H 3.049980 -1.625391 1.425385\n H 1.431192 -1.574637 0.731301\n H 2.494394 1.557273 0.716486\n H 4.712471 0.174635 -2.305554\n H 3.083289 0.225680 -3.004260\n H 4.933153 -2.200082 -2.992747\n H 3.303089 -2.149104 -3.691429\n H 3.980280 -2.821510 -0.809771\n H 2.346556 -2.770792 -1.510133"
  },
  {
    "path": "test/qm7/2547.xyz",
    "content": "17\ncharge = 0\n C 0.893156 -0.571546 -0.683690\n C 2.327223 -0.669623 -0.305153\n N 3.072477 -1.582045 -0.775593\n N 4.356652 -1.664536 -0.337290\n C 5.265087 -2.269956 -1.253487\n C 6.442051 -2.975427 -0.658232\n C 5.327419 -3.760917 -1.278523\n H 0.667025 0.405147 -1.123356\n H 0.246223 -0.681997 0.192928\n H 0.643419 -1.350324 -1.404142\n H 2.722035 0.066860 0.409454\n H 4.711462 -0.804894 0.075778\n H 5.420512 -1.756930 -2.201968\n H 6.511451 -2.980122 0.422287\n H 7.388792 -2.912649 -1.179252\n H 4.649136 -4.279833 -0.614426\n H 5.500901 -4.243008 -2.231935"
  },
  {
    "path": "test/qm7/2548.xyz",
    "content": "17\ncharge = 0\n C 3.876642 -1.032304 -1.414837\n C 3.062187 -0.509080 -0.266569\n N 1.948117 -0.982827 0.135453\n N 3.567956 0.594284 0.378648\n C 4.934711 0.983675 0.353523\n C 5.434280 1.850930 -0.764797\n C 5.238483 2.425953 0.602448\n H 3.367768 -1.876343 -1.877750\n H 4.863119 -1.361190 -1.078154\n H 4.037624 -0.257205 -2.167020\n H 1.657262 -1.756276 -0.452703\n H 3.049502 0.817129 1.215669\n H 5.651978 0.272434 0.762060\n H 4.714944 2.129078 -1.524140\n H 6.443775 1.689718 -1.121679\n H 4.391716 3.085476 0.746455\n H 6.109926 2.664748 1.198093"
  },
  {
    "path": "test/qm7/2549.xyz",
    "content": "17\ncharge = 0\n C 0.880336 -0.180196 0.016309\n C 2.374066 -0.089063 -0.072440\n N 3.065069 0.714884 0.635342\n N 2.407287 1.509278 1.534911\n C 3.068066 -0.956616 -1.053476\n C 3.617732 -0.352206 -2.326279\n C 4.541645 -0.855202 -1.265752\n H 0.400409 0.746420 -0.323789\n H 0.565098 -0.344247 1.051949\n H 0.493870 -0.990359 -0.600915\n H 2.996046 2.287870 1.786489\n H 1.489086 1.828397 1.241828\n H 2.624569 -1.941390 -1.164743\n H 3.519458 0.721075 -2.434876\n H 3.518480 -0.917706 -3.244974\n H 5.060901 -0.123414 -0.661494\n H 5.084590 -1.773026 -1.453311"
  },
  {
    "path": "test/qm7/2550.xyz",
    "content": "17\ncharge = 0\n C 0.882700 0.113834 -1.021687\n C 2.358291 0.059535 -0.892822\n N 3.035483 -0.880479 -1.413781\n N 4.398252 -0.742949 -1.175885\n C 5.102150 -1.678874 -1.687933\n C 4.551489 -2.830234 -2.474627\n C 6.576917 -1.614168 -1.483377\n H 0.412328 0.109206 -0.033100\n H 0.514425 -0.733014 -1.599743\n H 0.575636 1.045221 -1.508306\n H 2.871906 0.849545 -0.334994\n H 3.838183 -3.397813 -1.874000\n H 5.350419 -3.494230 -2.806026\n H 3.999140 -2.469892 -3.344537\n H 6.845768 -0.735343 -0.899629\n H 7.093206 -1.583182 -2.448619\n H 6.929105 -2.515081 -0.970021"
  },
  {
    "path": "test/qm7/2551.xyz",
    "content": "15\ncharge = 0\n C 1.249835 2.507672 -0.993935\n C 2.587090 2.042735 -0.559964\n N 3.594575 2.113522 -1.333815\n N 4.749588 1.629211 -0.742477\n C 5.759908 1.700710 -1.520912\n C 7.059614 1.243841 -1.085460\n C 8.138454 1.300708 -1.865337\n H 0.883738 3.293018 -0.324759\n H 0.525190 1.688889 -0.938457\n H 1.286299 2.889546 -2.013444\n H 2.707745 1.630854 0.446659\n H 5.652121 2.110352 -2.529412\n H 7.114671 0.846089 -0.076772\n H 8.083041 1.698410 -2.873693\n H 9.106240 0.954144 -1.524533"
  },
  {
    "path": "test/qm7/2552.xyz",
    "content": "13\ncharge = 0\n C 0.950876 -0.067581 0.022699\n C 2.428424 -0.012749 0.083638\n N 3.148215 -0.690465 -0.718364\n N 4.501148 -0.496258 -0.492169\n C 5.215600 -1.180730 -1.300057\n C 6.631047 -1.134698 -1.248525\n C 7.833281 -1.143847 -1.261367\n H 0.541311 0.932773 -0.149947\n H 0.544699 -0.408831 0.980254\n H 0.620307 -0.736844 -0.770442\n H 2.908798 0.622961 0.833143\n H 4.747451 -1.819977 -2.052378\n H 8.897833 -1.138352 -1.256685"
  },
  {
    "path": "test/qm7/2553.xyz",
    "content": "19\ncharge = 0\n C 4.931556 1.858347 -1.044712\n C 4.786445 0.388364 -0.877868\n N 5.368413 -0.230363 0.064641\n N 5.256019 -1.579192 0.134736\n C 5.428579 -2.138256 1.468704\n C 5.090907 -3.615521 1.403666\n C 6.846717 -1.904430 1.954000\n H 5.383866 2.102595 -2.011741\n H 5.559774 2.264244 -0.251829\n H 3.957541 2.357326 -1.015749\n H 4.168250 -0.153486 -1.607761\n H 4.434324 -1.947605 -0.339705\n H 4.735614 -1.650737 2.173134\n H 5.756214 -4.129554 0.704830\n H 4.058899 -3.779114 1.078454\n H 5.204785 -4.074610 2.387040\n H 7.558230 -2.426076 1.308358\n H 6.964699 -2.273642 2.975559\n H 7.085068 -0.840778 1.938443"
  },
  {
    "path": "test/qm7/2554.xyz",
    "content": "17\ncharge = 0\n C 1.067610 0.185547 -0.266750\n C 2.493755 -0.201084 -0.105284\n N 3.088908 -0.903457 -0.978753\n N 4.367226 -1.294011 -0.747480\n C 5.142685 -1.532345 -1.946790\n C 6.402056 -2.259093 -1.611660\n C 7.616990 -1.831493 -1.923405\n H 0.948992 1.273603 -0.246247\n H 0.456243 -0.215398 0.548545\n H 0.682372 -0.194448 -1.212902\n H 3.016436 0.127207 0.804066\n H 4.861872 -0.730188 -0.059427\n H 5.375541 -0.607472 -2.495638\n H 4.515222 -2.145867 -2.600699\n H 6.275043 -3.195576 -1.073129\n H 7.767697 -0.894477 -2.451269\n H 8.503162 -2.403259 -1.673488"
  },
  {
    "path": "test/qm7/2555.xyz",
    "content": "15\ncharge = 0\n C 1.611576 -1.119819 0.597547\n C 2.899570 -0.448155 0.284389\n N 3.435233 0.361509 1.101173\n N 4.571545 1.007056 0.732477\n C 5.382873 1.402664 1.867896\n C 6.563155 2.131720 1.431905\n C 7.549463 2.712724 1.073334\n H 1.716386 -2.208740 0.560939\n H 0.841340 -0.850697 -0.132705\n H 1.270047 -0.829626 1.590979\n H 3.368871 -0.660520 -0.686034\n H 5.110897 0.540877 0.006570\n H 5.699580 0.543305 2.478459\n H 4.766952 2.037331 2.511019\n H 8.420010 3.237581 0.757852"
  },
  {
    "path": "test/qm7/2556.xyz",
    "content": "17\ncharge = 0\n C 1.093280 -0.115643 -0.273368\n C 2.590110 -0.254156 -0.199362\n N 3.253679 -1.329979 -0.376870\n N 3.237575 0.918198 0.067800\n C 4.658674 0.970143 0.318101\n C 5.213526 2.306358 -0.045227\n C 5.865103 3.099992 0.793011\n H 0.635021 -1.057375 -0.571310\n H 0.809619 0.655926 -0.993627\n H 0.685629 0.171989 0.700092\n H 2.630084 -2.093894 -0.612644\n H 2.686079 1.687319 0.406424\n H 5.107113 0.183076 -0.294374\n H 4.897663 0.730005 1.362654\n H 5.055037 2.619351 -1.075298\n H 6.031782 2.812874 1.826975\n H 6.266116 4.055917 0.476793"
  },
  {
    "path": "test/qm7/2557.xyz",
    "content": "15\ncharge = 0\n C 1.613456 -0.203690 -1.178288\n C 3.016621 -0.362545 -0.661062\n N 3.914876 -1.142274 -1.124674\n N 3.300631 0.408563 0.427237\n C 4.649803 0.457401 0.942874\n C 4.740485 1.360365 2.077673\n C 4.813360 2.115088 3.007566\n H 1.439557 -0.870098 -2.021633\n H 1.437093 0.823841 -1.508730\n H 0.885661 -0.430998 -0.395467\n H 3.550551 -1.680423 -1.903101\n H 2.695064 1.178306 0.648694\n H 5.356966 0.765178 0.161441\n H 4.955413 -0.551695 1.236667\n H 4.885853 2.779380 3.836011"
  },
  {
    "path": "test/qm7/2558.xyz",
    "content": "13\ncharge = 0\n C 1.089956 -0.002171 -0.207276\n C 2.568581 -0.169936 -0.045686\n N 3.198944 -0.083410 1.067419\n N 2.440498 0.089574 2.176069\n C 2.740001 1.059372 2.932944\n C 3.343994 -0.424898 -1.216214\n C 3.933261 -0.630702 -2.243505\n H 0.584592 -0.343158 0.698052\n H 0.732168 -0.550514 -1.077825\n H 0.841357 1.053849 -0.348436\n H 2.179755 1.171583 3.855348\n H 3.529625 1.773680 2.693136\n H 4.476169 -0.816670 -3.140116"
  },
  {
    "path": "test/qm7/2559.xyz",
    "content": "17\ncharge = 0\n C 1.723493 -1.586272 -2.444684\n C 2.397905 -1.198371 -1.137865\n N 1.429810 -0.594437 -0.229274\n N 0.809969 0.508359 -0.683873\n C 0.324960 1.334432 0.148801\n C 2.976445 -2.395729 -0.450760\n C 4.261910 -2.552655 -0.171489\n H 1.256864 -0.713618 -2.901380\n H 0.948861 -2.335722 -2.264865\n H 2.460102 -2.000194 -3.135408\n H 3.214181 -0.492763 -1.356004\n H 1.765087 -0.534682 0.729556\n H -0.211204 2.192116 -0.238878\n H 0.412883 1.212518 1.233626\n H 2.261018 -3.172769 -0.186502\n H 4.992135 -1.789697 -0.424010\n H 4.633972 -3.450119 0.309100"
  },
  {
    "path": "test/qm7/2560.xyz",
    "content": "15\ncharge = 0\n C 0.855053 -0.120618 -0.253872\n C 2.338454 0.037567 0.055031\n N 2.554459 1.121918 1.009160\n N 2.313336 2.348224 0.511550\n C 2.841947 3.357909 1.069406\n C 2.911669 -1.183766 0.609037\n C 3.383271 -2.189255 1.063320\n H 0.465903 0.825497 -0.630262\n H 0.310968 -0.395053 0.650657\n H 0.706478 -0.894184 -1.008589\n H 2.868897 0.255068 -0.884579\n H 3.408894 1.024846 1.550728\n H 2.598328 4.338397 0.678794\n H 3.517024 3.283212 1.927838\n H 3.797718 -3.084562 1.463091"
  },
  {
    "path": "test/qm7/2561.xyz",
    "content": "19\ncharge = 0\n C 2.336133 0.422691 -1.897945\n C 2.228096 -0.389585 -0.624340\n N 2.794747 -1.716556 -0.778269\n N 4.140525 -1.733558 -0.938606\n C 4.787326 -2.778381 -0.621937\n C 6.255906 -2.886874 -0.849501\n C 6.617033 -4.001217 -1.826541\n H 1.902533 1.415157 -1.754663\n H 1.810945 -0.073786 -2.716613\n H 3.381390 0.541755 -2.185528\n H 1.176728 -0.534204 -0.360030\n H 2.700608 0.154050 0.207118\n H 2.454430 -2.381724 -0.089187\n H 4.272369 -3.651865 -0.194220\n H 6.755538 -3.075890 0.108844\n H 6.614655 -1.922356 -1.215540\n H 6.247780 -4.969847 -1.478351\n H 7.699883 -4.082685 -1.944962\n H 6.180505 -3.812845 -2.809899"
  },
  {
    "path": "test/qm7/2562.xyz",
    "content": "19\ncharge = 0\n C 2.326309 -4.023088 4.216820\n C 2.440321 -2.594227 3.731117\n N 3.827630 -2.177524 3.713276\n N 3.997274 -0.863406 3.405097\n C 5.144630 -0.468864 3.009633\n C 6.315200 -1.388851 2.833770\n C 5.328411 0.986790 2.734699\n H 1.280230 -4.333204 4.250275\n H 2.752116 -4.129191 5.216759\n H 2.851244 -4.715006 3.550777\n H 1.910959 -1.915829 4.403568\n H 1.970976 -2.491061 2.741214\n H 4.416771 -2.816018 3.186024\n H 6.507638 -1.949621 3.754996\n H 7.217441 -0.838169 2.568757\n H 6.135878 -2.126029 2.040611\n H 6.109090 1.411181 3.375813\n H 4.396323 1.522080 2.911646\n H 5.644039 1.155536 1.699377"
  },
  {
    "path": "test/qm7/2563.xyz",
    "content": "17\ncharge = 0\n C 1.076178 0.176403 -0.144350\n C 2.585365 0.273359 -0.087285\n N 3.126052 -0.849865 0.630053\n N 4.428840 -0.958721 0.794849\n C 4.909094 -1.962382 1.434827\n C 6.329651 -2.095644 1.623306\n C 6.913027 -3.104677 2.274305\n H 0.663400 1.027112 -0.687844\n H 0.641369 0.177123 0.858784\n H 0.757282 -0.735059 -0.657071\n H 2.884567 1.206462 0.404806\n H 2.999815 0.299622 -1.102131\n H 2.502535 -1.553596 1.005166\n H 4.252773 -2.737550 1.850642\n H 6.930467 -1.300109 1.190989\n H 6.330198 -3.908463 2.712952\n H 7.988197 -3.157525 2.388113"
  },
  {
    "path": "test/qm7/2564.xyz",
    "content": "15\ncharge = 0\n C 1.336213 0.774014 -0.757311\n C 2.297156 0.431436 0.360637\n N 3.030400 -0.774866 0.047159\n N 4.093756 -1.041260 0.796642\n C 4.536697 -2.244141 0.835709\n C 5.703582 -2.574602 1.562813\n C 6.686299 -2.926473 2.162478\n H 0.785551 1.684968 -0.516858\n H 0.600822 -0.021633 -0.909289\n H 1.869277 0.928425 -1.697465\n H 1.753432 0.331848 1.311217\n H 3.036219 1.223032 0.496466\n H 2.465038 -1.569491 -0.242535\n H 4.033476 -3.057466 0.300569\n H 7.557783 -3.217791 2.698886"
  },
  {
    "path": "test/qm7/2565.xyz",
    "content": "12\ncharge = 0\n C 0.895614 0.043087 0.035053\n C 2.370027 -0.023840 -0.030505\n N 3.094407 0.942886 0.376842\n N 4.441859 0.667848 0.222465\n C 5.170076 1.631036 0.626538\n C 6.590698 1.524560 0.544258\n N 7.740799 1.496569 0.503034\n H 0.508886 -0.785623 0.636575\n H 0.469970 -0.076628 -0.966306\n H 0.565826 0.989179 0.461347\n H 2.847671 -0.919928 -0.436503\n H 4.748567 2.548534 1.039381"
  },
  {
    "path": "test/qm7/2566.xyz",
    "content": "14\ncharge = 0\n C 0.275709 -0.511925 0.958767\n C 1.256685 0.153394 0.063959\n N 2.435994 -0.294247 -0.066833\n N 3.266180 0.312642 -0.960184\n C 4.657251 0.131799 -0.612260\n C 5.519446 0.646081 -1.669834\n N 6.204311 1.074546 -2.486480\n H -0.098469 0.184432 1.715475\n H 0.737830 -1.364133 1.456290\n H -0.593077 -0.861373 0.391831\n H 0.925813 1.038455 -0.495907\n H 3.029588 1.278923 -1.173321\n H 4.839276 -0.938803 -0.491992\n H 4.945773 0.618819 0.331180"
  },
  {
    "path": "test/qm7/2567.xyz",
    "content": "14\ncharge = 0\n C 0.764261 0.255184 -0.260938\n C 2.209086 -0.009302 0.052780\n N 3.038712 -0.670379 -0.652951\n N 2.642026 0.565435 1.218443\n C 3.969862 0.265619 1.689536\n C 4.307373 1.097452 2.836071\n N 4.562099 1.742015 3.752525\n H 0.490569 -0.201156 -1.210663\n H 0.573362 1.329482 -0.317925\n H 0.117000 -0.157184 0.518232\n H 2.604977 -0.993917 -1.510391\n H 1.956402 0.835491 1.901898\n H 4.681563 0.448909 0.880203\n H 4.090618 -0.789849 1.967169"
  },
  {
    "path": "test/qm7/2568.xyz",
    "content": "12\ncharge = 0\n C 1.091926 0.204178 0.177074\n C 2.551443 0.204682 -0.141410\n N 3.183683 -0.705905 -0.777339\n N 2.465722 -1.721210 -1.280480\n C 2.685347 -2.893965 -0.859180\n C 3.337015 1.320002 0.306648\n N 3.907558 2.237401 0.704028\n H 0.552751 -0.319055 -0.614972\n H 0.717088 1.221444 0.283801\n H 0.903908 -0.324831 1.115861\n H 2.142655 -3.706501 -1.329784\n H 3.389603 -3.112641 -0.055236"
  },
  {
    "path": "test/qm7/2569.xyz",
    "content": "14\ncharge = 0\n C 0.947145 -0.425384 0.193738\n C 2.404666 -0.018049 0.023150\n N 2.530708 1.160785 -0.823220\n N 2.209596 0.926138 -2.112967\n C 2.652719 1.707983 -3.007101\n C 3.022298 0.286616 1.313698\n N 3.513615 0.519217 2.326065\n H 0.521854 -0.615131 -0.791124\n H 0.385774 0.375058 0.676262\n H 0.873493 -1.331074 0.796961\n H 2.965472 -0.864883 -0.400232\n H 3.387167 1.687782 -0.673902\n H 2.348716 1.528814 -4.031130\n H 3.312078 2.554228 -2.791297"
  },
  {
    "path": "test/qm7/2570.xyz",
    "content": "14\ncharge = 0\n C 0.517410 -0.579008 -0.261336\n C 1.944745 -0.156820 -0.535054\n N 2.464917 0.634379 0.557774\n N 3.762389 0.713190 0.714606\n C 4.257180 1.612307 1.487269\n C 5.658250 1.660888 1.699408\n N 6.788699 1.752727 1.908008\n H 0.133086 -1.165920 -1.096997\n H -0.140052 0.287080 -0.142037\n H 0.453795 -1.183872 0.645108\n H 2.002336 0.400094 -1.480095\n H 2.600792 -1.023204 -0.630605\n H 1.886532 1.396205 0.901047\n H 3.647410 2.353643 2.009116"
  },
  {
    "path": "test/qm7/2571.xyz",
    "content": "16\ncharge = 0\n C 1.049473 0.011342 -0.290714\n N 2.401763 0.449397 -0.052922\n C 3.542910 -0.353528 -0.576396\n C 4.363592 0.955336 -0.418693\n C 2.999804 1.507756 -0.915058\n C 2.965931 0.903438 -2.328247\n C 3.332929 -0.354573 -2.099355\n H 0.847560 -0.868034 0.325825\n H 0.838316 -0.240872 -1.340229\n H 0.360524 0.799351 0.023222\n H 3.794298 -1.283856 -0.067748\n H 5.224102 1.087552 -1.072139\n H 4.573860 1.205944 0.621436\n H 2.679110 2.538044 -0.763122\n H 2.720617 1.401066 -3.255537\n H 3.472612 -1.176755 -2.786514"
  },
  {
    "path": "test/qm7/2572.xyz",
    "content": "18\ncharge = 0\n C 1.247725 -0.047119 0.092178\n N 2.683625 -0.049756 -0.067804\n C 3.229714 0.968813 -1.024997\n C 2.903417 0.025285 -2.197769\n C 3.217956 -1.003574 -1.095704\n C 4.718327 -0.810448 -0.875815\n C 4.727579 0.742543 -0.820151\n H 0.961317 0.813295 0.702411\n H 0.950917 -0.946838 0.637275\n H 0.658285 -0.009191 -0.837671\n H 2.845222 1.986963 -0.955776\n H 3.534735 0.053510 -3.089800\n H 1.853851 0.041812 -2.484804\n H 2.821200 -2.019367 -1.099366\n H 5.316627 -1.217025 -1.693588\n H 5.045081 -1.262995 0.060536\n H 5.330996 1.199495 -1.606987\n H 5.059325 1.122986 0.146043"
  },
  {
    "path": "test/qm7/2573.xyz",
    "content": "18\ncharge = 0\n C 0.611058 -0.094589 -0.272461\n N 2.003090 0.003252 0.088378\n C 3.015843 -0.900906 -0.406235\n C 2.750634 -1.744144 -1.632532\n C 2.398378 -0.770070 -2.774147\n C 2.749915 0.646595 -2.278512\n C 3.015348 0.535853 -0.794454\n H 0.132852 -0.830435 0.378605\n H 0.400163 -0.376480 -1.311443\n H 0.132824 0.869404 -0.082557\n H 3.684357 -1.300294 0.351916\n H 1.960412 -2.482870 -1.465399\n H 3.658514 -2.308960 -1.862658\n H 1.339328 -0.839468 -3.029816\n H 2.946521 -1.016282 -3.685996\n H 1.959293 1.368543 -2.506093\n H 3.657565 1.019130 -2.761853\n H 3.683323 1.263222 -0.340630"
  },
  {
    "path": "test/qm7/2574.xyz",
    "content": "16\ncharge = 0\n C 1.042120 0.020119 -0.613487\n N 2.228316 0.001473 0.205547\n C 3.401689 0.754600 -0.165867\n C 3.579665 1.215896 -1.602481\n C 3.636697 -0.062563 -2.389522\n C 3.592327 -1.131637 -1.596373\n C 3.426645 -0.743398 -0.173566\n H 0.486059 0.934092 -0.391054\n H 0.413282 -0.829970 -0.339175\n H 1.221647 -0.023023 -1.695647\n H 3.849227 1.339604 0.631259\n H 4.503185 1.794748 -1.709115\n H 2.766168 1.870944 -1.938098\n H 3.674052 -0.087408 -3.472952\n H 3.623335 -2.161082 -1.932590\n H 3.863697 -1.343705 0.617733"
  },
  {
    "path": "test/qm7/2575.xyz",
    "content": "17\ncharge = 0\n C 0.687301 0.039605 -0.192104\n N 2.111676 0.099898 0.021451\n C 3.039920 -0.828928 -0.578427\n C 2.624168 -1.623690 -1.794593\n N 2.220777 -0.661703 -2.815787\n C 2.619264 0.684022 -2.414210\n C 3.036885 0.607016 -0.963965\n H 0.260160 -0.686105 0.503780\n H 0.364629 -0.233564 -1.205367\n H 0.256798 1.014900 0.046285\n H 3.781320 -1.257743 0.090033\n H 1.810455 -2.327444 -1.585211\n H 3.481613 -2.222926 -2.127270\n H 1.232200 -0.713588 -3.001185\n H 1.802481 1.394721 -2.584548\n H 3.474579 1.039463 -3.003330\n H 3.775966 1.315865 -0.601052"
  },
  {
    "path": "test/qm7/2576.xyz",
    "content": "18\ncharge = 0\n C 0.967576 0.310312 -0.390868\n N 2.394570 0.335624 -0.166475\n C 3.146348 -0.774195 -0.716519\n C 3.224706 0.575417 -1.325681\n C 4.408988 1.467056 -1.170891\n C 4.244567 2.830091 -0.568646\n C 4.966965 1.755736 0.185697\n H 0.486147 -0.276918 0.394810\n H 0.691946 -0.124597 -1.364839\n H 0.572623 1.327952 -0.345676\n H 2.593435 -1.540311 -1.255534\n H 3.967741 -1.135897 -0.106387\n H 2.692348 0.688430 -2.271052\n H 5.127232 1.383840 -1.980904\n H 3.255369 3.094818 -0.214735\n H 4.816816 3.650878 -0.982897\n H 4.445366 1.318936 1.028398\n H 6.042067 1.832429 0.289510"
  },
  {
    "path": "test/qm7/2577.xyz",
    "content": "17\ncharge = 0\n C 1.065972 0.380713 -0.130880\n N 2.505180 0.350197 0.001295\n C 3.187557 -0.762252 -0.631351\n C 3.277142 0.607133 -1.192279\n C 4.501087 1.446889 -1.036544\n C 4.410055 2.747299 -0.347538\n N 5.080100 1.614287 0.286001\n H 0.615722 -0.215235 0.666147\n H 0.716761 -0.013570 -1.097520\n H 0.711751 1.408977 -0.029825\n H 2.578295 -1.486118 -1.167369\n H 4.026174 -1.177738 -0.082000\n H 2.713228 0.778650 -2.109181\n H 5.231003 1.330583 -1.833968\n H 3.434887 3.035979 0.033470\n H 5.056570 3.567971 -0.638963\n H 4.431726 1.202744 0.955695"
  },
  {
    "path": "test/qm7/2578.xyz",
    "content": "18\ncharge = 0\n C 1.162373 0.166449 -0.144246\n N 2.587567 -0.032994 -0.018241\n C 3.206004 -0.874224 -1.016920\n C 3.409858 0.602887 -1.017142\n C 4.696196 1.230266 -0.620141\n C 5.529240 1.728361 -1.758515\n C 5.069090 1.320694 0.651741\n H 0.636121 -0.649170 0.357035\n H 0.823181 0.204097 -1.192146\n H 0.882770 1.103651 0.341870\n H 2.570561 -1.294908 -1.793943\n H 4.005034 -1.517332 -0.662963\n H 2.878283 1.127377 -1.813916\n H 5.764145 0.917448 -2.456099\n H 6.465684 2.162733 -1.407351\n H 4.991962 2.490034 -2.333778\n H 4.428976 0.943791 1.440346\n H 6.018542 1.765931 0.927229"
  },
  {
    "path": "test/qm7/2579.xyz",
    "content": "18\ncharge = 0\n C 0.922499 0.315119 -0.628691\n N 2.248895 0.100299 -0.097563\n C 2.974999 -1.030342 -0.639906\n C 3.352019 0.357722 -0.996610\n C 4.575845 1.031016 -0.431557\n C 5.803766 0.739406 -1.230369\n C 6.563942 1.651661 -1.819571\n H 0.204937 -0.291167 -0.070697\n H 0.836664 0.056052 -1.696230\n H 0.647675 1.365492 -0.506870\n H 2.483193 -1.629811 -1.402911\n H 3.574424 -1.592567 0.069990\n H 3.085195 0.665560 -2.008118\n H 4.702955 0.676949 0.597843\n H 4.412482 2.112424 -0.379467\n H 6.068222 -0.312274 -1.329264\n H 6.334038 2.710676 -1.748908\n H 7.444939 1.376896 -2.388102"
  },
  {
    "path": "test/qm7/2580.xyz",
    "content": "16\ncharge = 0\n C 1.068436 0.345645 -0.212868\n N 2.495397 0.308832 0.011630\n C 3.233924 -0.717239 -0.695912\n C 3.334214 0.705172 -1.092185\n C 4.554842 1.535152 -0.775415\n C 4.268058 2.960451 -0.729768\n C 4.013303 4.133336 -0.706443\n H 0.575185 -0.344624 0.475214\n H 0.786337 0.069340 -1.241501\n H 0.698149 1.353071 -0.012343\n H 2.679650 -1.379594 -1.357396\n H 4.039464 -1.189761 -0.142072\n H 2.824531 0.980366 -2.014766\n H 5.329772 1.347521 -1.527260\n H 4.956846 1.210981 0.189196\n H 3.791794 5.173752 -0.678503"
  },
  {
    "path": "test/qm7/2581.xyz",
    "content": "19\ncharge = 0\n C 0.857838 0.299909 -0.461608\n N 2.217209 0.054452 -0.039206\n C 2.847187 -1.128404 -0.590421\n C 3.248170 0.222467 -1.044534\n C 4.534247 0.870386 -0.624346\n C 4.436045 2.384868 -0.581989\n N 5.711503 2.968535 -0.193109\n H 0.170327 -0.256045 0.180567\n H 0.669189 0.003260 -1.506166\n H 0.631553 1.364268 -0.361388\n H 2.264764 -1.738099 -1.277887\n H 3.487172 -1.685315 0.087047\n H 2.894016 0.497999 -2.039664\n H 5.340361 0.583129 -1.307569\n H 4.804270 0.494190 0.368724\n H 3.598837 2.662150 0.076991\n H 4.188574 2.756578 -1.582597\n H 5.949483 2.686025 0.750608\n H 5.655367 3.979258 -0.188353"
  },
  {
    "path": "test/qm7/2582.xyz",
    "content": "19\ncharge = 0\n C 1.722136 0.644456 0.365031\n N 2.746596 0.311385 -0.595676\n C 2.325248 -0.297041 -1.839612\n C 2.900472 1.070891 -1.834831\n C 4.330490 1.275994 -2.256729\n C 1.972435 2.221152 -2.153270\n N 2.397908 3.444287 -1.490007\n H 1.502127 -0.244684 0.961122\n H 0.775309 0.994180 -0.070801\n H 2.096350 1.411903 1.048424\n H 1.254289 -0.385014 -2.019323\n H 2.916144 -1.139604 -2.187352\n H 4.938103 0.425886 -1.944997\n H 4.734457 2.183397 -1.804556\n H 4.401904 1.380550 -3.343585\n H 0.934375 1.932551 -1.935466\n H 2.019821 2.392639 -3.233805\n H 2.262258 3.373498 -0.489244\n H 1.854196 4.234676 -1.810601"
  },
  {
    "path": "test/qm7/2583.xyz",
    "content": "15\ncharge = 0\n C 1.066270 0.314876 -0.151580\n N 2.498623 0.263720 0.041668\n C 3.221184 -0.744050 -0.705029\n C 3.317576 0.688063 -1.064290\n C 4.546653 1.500251 -0.733756\n C 4.245804 2.919333 -0.606632\n N 3.990388 4.036999 -0.523179\n H 0.585979 -0.389291 0.530744\n H 0.761957 0.064601 -1.179877\n H 0.707214 1.318890 0.081946\n H 2.655744 -1.383885 -1.378809\n H 4.035156 -1.234167 -0.179757\n H 2.800139 0.992071 -1.972846\n H 5.307709 1.377382 -1.510648\n H 4.972204 1.146607 0.208654"
  },
  {
    "path": "test/qm7/2584.xyz",
    "content": "18\ncharge = 0\n C 1.107692 -0.048969 -0.097686\n N 2.541468 -0.040571 0.046473\n C 3.082697 -1.137197 0.882517\n C 3.926457 -0.326375 1.863312\n C 4.556014 0.717772 0.910519\n C 3.083707 1.126298 0.752770\n C 2.928736 0.789198 2.256028\n H 0.799622 -0.954960 -0.625373\n H 0.793801 0.806417 -0.701659\n H 0.554929 -0.013944 0.857810\n H 3.670425 -1.842853 0.287397\n H 2.286115 -1.692255 1.392544\n H 4.510704 -0.878793 2.598526\n H 5.067681 0.361373 0.014639\n H 5.150419 1.462200 1.440476\n H 2.773673 2.074768 0.314733\n H 1.943901 0.497543 2.628105\n H 3.375769 1.540157 2.908169"
  },
  {
    "path": "test/qm7/2585.xyz",
    "content": "18\ncharge = 0\n C 0.809337 0.044029 -0.033895\n N 1.510899 -0.655450 -1.080383\n C 2.630134 -1.504511 -0.610356\n C 3.749761 -0.981420 -1.507106\n C 2.998482 -0.830452 -2.851411\n C 2.214206 0.208574 -2.036033\n C 3.561036 0.546370 -1.350936\n H 0.327510 -0.679288 0.628550\n H 0.022914 0.665528 -0.470096\n H 1.451292 0.692107 0.588708\n H 2.417561 -2.567526 -0.759857\n H 2.848511 -1.340048 0.451726\n H 4.722847 -1.465161 -1.428679\n H 2.436573 -1.685707 -3.231180\n H 3.618255 -0.382854 -3.628509\n H 1.567954 0.957847 -2.492692\n H 3.544354 0.967088 -0.342906\n H 4.232065 1.118854 -1.992065"
  },
  {
    "path": "test/qm7/2586.xyz",
    "content": "17\ncharge = 0\n C 1.056382 0.171314 0.475747\n N 2.448764 0.070396 0.081340\n C 2.757012 -1.271024 -0.432467\n C 2.527101 -1.226416 -1.935329\n N 3.665254 -0.652141 -2.659686\n C 2.523319 0.199588 -2.312888\n C 2.751299 0.983201 -1.029344\n H 0.856656 -0.524914 1.293322\n H 0.343019 -0.046318 -0.339267\n H 0.852331 1.179968 0.841857\n H 2.136175 -2.016900 0.066687\n H 3.806801 -1.509076 -0.236699\n H 1.900913 -1.958468 -2.432228\n H 3.616248 -0.911772 -3.640220\n H 1.894111 0.586852 -3.106007\n H 2.126302 1.875400 -0.963925\n H 3.799712 1.291902 -0.978404"
  },
  {
    "path": "test/qm7/2587.xyz",
    "content": "18\ncharge = 0\n C 0.900822 -0.222566 0.068434\n N 2.328910 -0.093944 0.054628\n C 2.937944 1.075071 0.686075\n C 4.108770 0.181546 1.158668\n C 3.125398 -0.983514 0.897553\n C 5.290054 0.196709 0.259260\n C 6.545012 0.352123 0.659291\n H 0.449221 0.564755 -0.540583\n H 0.475205 -0.156706 1.086841\n H 0.608488 -1.184295 -0.360911\n H 2.355605 1.454186 1.541673\n H 3.168494 1.906087 0.013000\n H 4.412343 0.315878 2.197173\n H 2.604596 -1.280163 1.822568\n H 3.513106 -1.878301 0.401762\n H 5.074175 0.068198 -0.800272\n H 6.792732 0.482513 1.708570\n H 7.369214 0.354915 -0.044428"
  },
  {
    "path": "test/qm7/2588.xyz",
    "content": "16\ncharge = 0\n C 1.039275 0.055378 0.136622\n N 2.472831 0.056168 0.123501\n C 3.180274 1.116198 0.836889\n C 4.250245 0.082199 1.266905\n C 3.181859 -0.971008 0.881958\n C 5.453343 0.065796 0.465780\n C 6.457219 0.052447 -0.193500\n H 0.661475 0.926036 -0.405192\n H 0.618988 0.077092 1.159339\n H 0.662781 -0.838357 -0.367195\n H 2.626722 1.493542 1.711627\n H 3.511209 1.956257 0.222582\n H 4.509763 0.105268 2.325985\n H 2.628863 -1.311092 1.772191\n H 3.514094 -1.836294 0.304470\n H 7.343250 0.040470 -0.782591"
  },
  {
    "path": "test/qm7/2589.xyz",
    "content": "20\ncharge = 0\n C 1.112259 -0.106661 -0.006914\n N 2.537493 -0.120454 0.153628\n C 3.178455 0.925559 0.941561\n C 4.224181 -0.099950 1.396198\n C 3.222998 -1.183804 0.931954\n C 2.412258 -1.739449 2.095182\n C 3.765900 -2.299292 0.064782\n H 0.826456 0.750828 -0.622784\n H 0.553513 -0.037686 0.942437\n H 0.783647 -1.007506 -0.531999\n H 2.557464 1.288053 1.777165\n H 3.522259 1.791267 0.367418\n H 4.494660 -0.104436 2.451998\n H 5.127060 -0.080611 0.784939\n H 2.018379 -0.943374 2.732225\n H 3.041796 -2.382472 2.715482\n H 1.569343 -2.340185 1.742427\n H 4.346979 -1.887537 -0.762072\n H 2.951071 -2.896534 -0.356102\n H 4.404329 -2.971355 0.645766"
  },
  {
    "path": "test/qm7/2590.xyz",
    "content": "18\ncharge = 0\n C 1.083201 -0.260732 0.169137\n N 2.504832 -0.073156 0.224361\n C 3.046072 1.046015 0.995839\n C 4.226761 0.150397 1.391046\n C 3.307686 -1.027468 1.003551\n C 3.865338 -2.179882 0.250251\n C 3.773004 -3.445278 0.635920\n H 0.621419 0.550265 -0.400023\n H 0.616213 -0.287795 1.170522\n H 0.853772 -1.199867 -0.340301\n H 2.420503 1.303877 1.866239\n H 3.246377 1.955044 0.422400\n H 4.578195 0.187553 2.420456\n H 5.070264 0.247882 0.706775\n H 2.761562 -1.390854 1.891935\n H 4.378293 -1.925283 -0.675260\n H 3.255607 -3.718971 1.550808\n H 4.210710 -4.251947 0.059224"
  },
  {
    "path": "test/qm7/2591.xyz",
    "content": "16\ncharge = 0\n C 1.125955 0.015413 -0.038705\n N 2.556085 0.068031 0.070046\n C 3.173420 1.113901 0.888445\n C 4.249490 0.104391 1.307650\n C 3.231407 -0.967819 0.864251\n C 3.683248 -2.149828 0.155787\n C 4.064146 -3.132388 -0.420087\n H 0.766044 0.884292 -0.595063\n H 0.621236 0.001175 0.944244\n H 0.831623 -0.880575 -0.590215\n H 2.542862 1.414012 1.741362\n H 3.481933 2.007982 0.341614\n H 4.559743 0.086709 2.350185\n H 5.119272 0.122878 0.653170\n H 2.617952 -1.281067 1.727585\n H 4.402684 -3.998708 -0.937360"
  },
  {
    "path": "test/qm7/2592.xyz",
    "content": "19\ncharge = 0\n C 0.979534 -0.116827 -0.019711\n N 2.412418 -0.087353 0.069980\n C 3.048137 0.984329 0.835489\n C 4.118011 -0.018989 1.287826\n C 3.102022 -1.097064 0.879549\n C 3.589533 -2.331852 0.162692\n N 2.478295 -3.203906 -0.191017\n H 0.627040 0.738932 -0.602094\n H 0.491296 -0.078935 0.972184\n H 0.665879 -1.031311 -0.524882\n H 2.430382 1.326943 1.682250\n H 3.359524 1.854933 0.251422\n H 4.433915 0.010823 2.329168\n H 4.992794 -0.016631 0.635530\n H 2.491633 -1.395884 1.753741\n H 4.355482 -2.815802 0.792523\n H 4.081565 -2.011495 -0.760043\n H 2.083841 -3.628129 0.640280\n H 2.789698 -3.959572 -0.787478"
  },
  {
    "path": "test/qm7/2593.xyz",
    "content": "15\ncharge = 0\n C 1.006284 -0.017404 -0.016223\n N 2.440678 -0.019299 0.007636\n C 3.134020 1.041125 0.733177\n C 4.195072 0.005366 1.174244\n C 3.130305 -1.046465 0.782878\n C 5.391740 -0.016204 0.359811\n N 6.350194 -0.032972 -0.275916\n H 0.646078 0.852228 -0.570666\n H 0.561116 0.007727 0.994963\n H 0.643140 -0.911554 -0.528114\n H 2.574477 1.410200 1.607001\n H 3.469780 1.885937 0.128890\n H 4.478492 0.029905 2.225899\n H 2.569528 -1.371535 1.673229\n H 3.463026 -1.920254 0.219500"
  },
  {
    "path": "test/qm7/2594.xyz",
    "content": "15\ncharge = 0\n C 1.495059 0.629820 -0.353781\n N 2.774447 0.353524 0.238434\n C 3.021574 0.727755 1.634349\n C 3.869293 -0.542585 1.791021\n C 3.119675 -1.035627 0.536552\n C 3.860257 -1.747949 -0.496660\n N 4.449818 -2.318522 -1.302256\n H 1.361360 1.709893 -0.444811\n H 0.653776 0.224328 0.235053\n H 1.453124 0.202794 -1.358278\n H 2.110704 0.690472 2.252095\n H 3.508954 1.695048 1.772432\n H 3.745943 -1.134220 2.694877\n H 4.925050 -0.371974 1.589824\n H 2.244368 -1.646437 0.813960"
  },
  {
    "path": "test/qm7/2595.xyz",
    "content": "18\ncharge = 0\n C 1.473686 0.315851 0.485145\n N 2.532608 -0.224658 -0.328168\n C 2.319351 -1.609055 -0.726030\n C 3.223117 -1.810753 -1.941048\n C 3.273756 -0.437652 -2.573748\n C 1.972938 0.299135 -2.750530\n C 2.824216 0.517143 -1.523664\n H 1.377070 -0.270780 1.402239\n H 0.494124 0.316421 -0.025249\n H 1.708996 1.343916 0.769848\n H 1.266942 -1.788860 -1.003745\n H 2.550710 -2.287649 0.099775\n H 2.847785 -2.592181 -2.606400\n H 4.230648 -2.094533 -1.624964\n H 4.098575 -0.195867 -3.232548\n H 1.041976 -0.248572 -2.658393\n H 1.951617 1.089807 -3.490697\n H 3.301083 1.479076 -1.371423"
  },
  {
    "path": "test/qm7/2596.xyz",
    "content": "15\ncharge = 0\n C 1.052424 0.032475 0.070847\n N 2.486028 0.040446 0.076140\n C 3.288640 1.166562 0.082063\n C 4.588117 0.753597 0.085847\n C 4.595059 -0.667294 0.082182\n C 3.278162 -1.069779 0.076223\n N 2.725632 -2.327030 0.071020\n H 0.694657 1.060784 0.072098\n H 0.649174 -0.466122 0.958822\n H 0.655725 -0.461649 -0.822564\n H 2.848616 2.150217 0.082973\n H 5.452892 1.398613 0.090749\n H 5.455043 -1.318449 0.083709\n H 3.322202 -3.128430 0.070512\n H 1.737010 -2.471361 0.065891"
  },
  {
    "path": "test/qm7/2597.xyz",
    "content": "15\ncharge = 0\n C 1.140551 0.122892 -0.243254\n N 2.554211 0.067289 -0.006677\n C 3.321715 -1.072803 0.191443\n C 4.608983 -0.782238 0.385556\n C 4.759762 0.708406 0.316972\n C 3.342563 1.194328 0.052733\n N 2.856502 2.360648 -0.100524\n H 0.738125 -0.889804 -0.246243\n H 0.927541 0.599629 -1.203692\n H 0.641124 0.708320 0.533240\n H 2.840181 -2.040736 0.172700\n H 5.402842 -1.490207 0.560880\n H 5.426614 1.037573 -0.486723\n H 5.140883 1.146177 1.245452\n H 3.584321 3.064337 -0.024562"
  },
  {
    "path": "test/qm7/2598.xyz",
    "content": "15\ncharge = 0\n C 1.220893 -0.021318 0.238761\n N 2.630723 -0.071206 -0.013296\n C 3.390079 -1.274451 -0.194182\n C 4.772718 -0.758121 -0.420042\n C 4.772838 0.571283 -0.369319\n C 3.402258 1.053716 -0.107500\n N 2.926098 2.233825 0.021988\n H 0.824907 -1.036869 0.270801\n H 0.700565 0.539033 -0.543865\n H 1.008528 0.473687 1.191174\n H 3.036373 -1.866510 -1.051819\n H 3.345137 -1.932961 0.686457\n H 5.620600 -1.406384 -0.595370\n H 5.619449 1.232108 -0.494463\n H 3.664016 2.922346 -0.082836"
  },
  {
    "path": "test/qm7/2599.xyz",
    "content": "17\ncharge = 0\n C 1.179240 -0.118190 0.158248\n N 2.547945 -0.070566 -0.261805\n C 3.343357 1.122217 -0.114936\n C 4.648839 0.751543 -0.813987\n C 4.737292 -0.757905 -0.605870\n C 3.297945 -1.198863 -0.438323\n N 2.802930 -2.373385 -0.421119\n H 0.591749 0.641991 -0.364385\n H 1.078565 0.049688 1.238990\n H 0.786638 -1.107006 -0.075282\n H 3.507837 1.367489 0.946791\n H 2.845356 1.981485 -0.574290\n H 5.505291 1.297272 -0.417326\n H 4.568412 0.978752 -1.879391\n H 5.276657 -1.004415 0.314672\n H 5.225426 -1.288888 -1.423947\n H 3.523911 -3.062430 -0.606649"
  },
  {
    "path": "test/qm7/2600.xyz",
    "content": "20\ncharge = 0\n C 0.916139 0.109578 0.181904\n N 2.340486 0.048561 -0.047812\n C 2.824637 -1.279637 -0.382845\n C 2.508727 -1.718914 -1.811073\n C 3.027193 -0.688245 -2.807180\n C 2.508156 0.701598 -2.457540\n C 2.824086 1.033064 -1.000517\n H 0.647615 -0.591908 0.976251\n H 0.287433 -0.124268 -0.693363\n H 0.647231 1.113552 0.520877\n H 2.416731 -1.990618 0.341804\n H 3.914448 -1.278557 -0.248151\n H 1.426175 -1.838899 -1.933465\n H 2.954200 -2.700607 -2.001159\n H 2.750623 -0.961395 -3.829673\n H 4.124714 -0.678663 -2.772267\n H 1.425566 0.744104 -2.623336\n H 2.953219 1.457987 -3.111831\n H 2.415771 2.010489 -0.726808\n H 3.913880 1.099777 -0.883346"
  },
  {
    "path": "test/qm7/2601.xyz",
    "content": "18\ncharge = 0\n C 1.366247 -0.082990 0.571320\n N 2.515462 -0.047376 -0.286661\n C 2.755353 -1.251952 -1.066007\n C 3.494953 -0.738242 -2.257825\n C 3.415054 0.586135 -2.330473\n C 3.971039 1.492968 -3.366438\n C 2.599026 1.094550 -1.178067\n H 1.436344 -0.931843 1.256205\n H 0.411842 -0.170379 0.018680\n H 1.321591 0.825919 1.176731\n H 1.814723 -1.748164 -1.379163\n H 3.320572 -1.991294 -0.484411\n H 3.996511 -1.381124 -2.971084\n H 4.501662 0.937547 -4.141006\n H 4.665662 2.215268 -2.925121\n H 3.177170 2.075118 -3.846676\n H 1.606007 1.429442 -1.542800\n H 3.055094 1.959008 -0.677196"
  },
  {
    "path": "test/qm7/2602.xyz",
    "content": "20\ncharge = 0\n C 1.026886 0.013071 0.227324\n N 2.460292 0.000700 0.221818\n C 3.176763 1.039373 0.961200\n C 4.247367 -0.006522 1.347783\n C 4.725017 -0.000235 2.782514\n C 5.408279 -0.023619 0.370283\n C 3.158859 -1.039317 0.976288\n H 0.659073 0.895150 -0.303563\n H 0.599924 0.024244 1.247548\n H 0.643910 -0.870280 -0.290568\n H 2.621916 1.395838 1.845067\n H 3.492741 1.902810 0.366017\n H 5.346360 0.878001 2.983186\n H 5.331132 -0.886065 2.995978\n H 3.888103 0.012081 3.484826\n H 6.045046 0.855794 0.506008\n H 5.045951 -0.028022 -0.660035\n H 6.029870 -0.911765 0.518894\n H 2.598076 -1.373303 1.865176\n H 3.459835 -1.916624 0.393745"
  },
  {
    "path": "test/qm7/2603.xyz",
    "content": "18\ncharge = 0\n C 0.962900 -0.021729 -0.383190\n N 2.297738 -0.088170 0.169737\n C 3.103397 1.075668 -0.153138\n C 3.426283 1.202834 -1.641915\n C 3.842719 -0.120292 -2.203136\n C 3.657331 -1.258287 -1.542626\n C 2.996885 -1.307272 -0.194430\n H 0.487467 0.910216 -0.066401\n H 0.364998 -0.848541 0.008374\n H 0.921286 -0.069091 -1.483813\n H 4.040607 0.992849 0.408186\n H 2.590425 1.970950 0.209959\n H 4.221839 1.941759 -1.788766\n H 2.561852 1.589261 -2.197971\n H 4.313370 -0.133794 -3.182345\n H 4.001240 -2.197997 -1.966840\n H 3.755085 -1.528416 0.571055\n H 2.286069 -2.139048 -0.155249"
  },
  {
    "path": "test/qm7/2604.xyz",
    "content": "18\ncharge = 0\n C 1.152354 -0.068619 -0.084692\n N 2.558189 -0.091465 0.209227\n C 3.028507 1.026806 1.003563\n C 4.445630 0.610392 1.373200\n C 4.337522 -0.890658 1.488879\n C 5.232615 -1.714396 2.013005\n C 3.002177 -1.281469 0.911292\n H 0.898795 0.843971 -0.629305\n H 0.525675 -0.110555 0.825943\n H 0.887046 -0.920392 -0.715676\n H 2.419596 1.161820 1.918635\n H 2.978563 1.956149 0.430784\n H 4.810991 1.080253 2.287791\n H 5.134234 0.868499 0.562929\n H 6.161293 -1.346810 2.435356\n H 5.071106 -2.786661 2.038757\n H 2.309570 -1.547658 1.735116\n H 3.056945 -2.142597 0.239207"
  },
  {
    "path": "test/qm7/2605.xyz",
    "content": "15\ncharge = 0\n C 0.990430 0.004644 0.017372\n N 2.425357 0.083733 0.017922\n C 3.047548 1.403346 0.007062\n C 4.538433 1.285380 0.009474\n C 5.141339 0.098009 0.019948\n C 4.344926 -1.108864 0.029328\n N 3.057853 -1.077735 0.028078\n H 0.579271 1.014716 0.008797\n H 0.619773 -0.511220 0.908700\n H 0.621218 -0.525689 -0.866036\n H 2.706436 1.987609 0.879751\n H 2.708068 1.972459 -0.876226\n H 5.105295 2.209816 0.002263\n H 6.222602 0.021796 0.021578\n H 4.798352 -2.091901 0.037900"
  },
  {
    "path": "test/qm7/2606.xyz",
    "content": "15\ncharge = 0\n C 1.116625 0.131794 -0.259402\n N 2.504249 0.059044 0.071395\n C 3.300874 -1.147173 0.183960\n C 4.656147 -0.588237 0.551588\n C 5.786398 -1.260692 0.780682\n C 4.429757 0.844496 0.594090\n N 3.206288 1.160435 0.317700\n H 0.745436 -0.881066 -0.419108\n H 0.947046 0.705873 -1.176736\n H 0.529967 0.587137 0.545819\n H 3.323979 -1.702116 -0.762005\n H 2.905670 -1.818013 0.956738\n H 5.836218 -2.341113 0.719275\n H 6.698814 -0.736662 1.038214\n H 5.156931 1.609484 0.823201"
  },
  {
    "path": "test/qm7/2607.xyz",
    "content": "17\ncharge = 0\n C 1.203940 0.111136 -0.242756\n N 2.449467 0.027566 0.471921\n C 3.294114 -1.122729 0.161964\n C 4.669592 -0.624289 0.575723\n C 4.459061 0.859864 0.415713\n C 5.539415 1.874771 0.434449\n N 3.222279 1.168730 0.354586\n H 0.577118 -0.741196 0.027532\n H 1.343075 0.110566 -1.336434\n H 0.689872 1.028192 0.043143\n H 3.270707 -1.330171 -0.921989\n H 2.957459 -2.014248 0.692876\n H 5.485903 -1.021011 -0.029872\n H 4.891208 -0.855261 1.625888\n H 6.262345 1.695778 -0.367429\n H 6.096146 1.835448 1.377345\n H 5.120600 2.873876 0.317851"
  },
  {
    "path": "test/qm7/2608.xyz",
    "content": "17\ncharge = 0\n C 1.075661 0.037514 0.171447\n N 2.493111 0.173279 0.392676\n C 3.112823 1.305853 -0.257540\n C 4.558644 1.421005 0.185930\n C 5.285759 0.126504 -0.146198\n C 4.387836 -1.054203 0.065008\n N 3.136533 -1.020793 0.309060\n H 0.565448 0.936759 0.523493\n H 0.715394 -0.821086 0.736072\n H 0.825190 -0.113425 -0.890405\n H 2.545858 2.202006 0.005595\n H 3.064548 1.193270 -1.355745\n H 4.578366 1.594808 1.265079\n H 5.036462 2.278855 -0.292199\n H 6.182371 0.011081 0.471753\n H 5.640474 0.128761 -1.184172\n H 4.824831 -2.049560 0.046956"
  },
  {
    "path": "test/qm7/2609.xyz",
    "content": "15\ncharge = 0\n C 0.916933 0.039915 -0.077131\n N 2.351284 0.018961 -0.070807\n C 3.163423 1.101522 -0.067989\n C 4.470738 0.674309 -0.061953\n C 4.447011 -0.744328 -0.061085\n N 5.549810 -1.567227 -0.055752\n C 3.121005 -1.122715 -0.066635\n H 0.575744 1.074638 -0.079302\n H 0.510846 -0.455875 0.809436\n H 0.518655 -0.457027 -0.966592\n H 2.756007 2.100435 -0.070470\n H 5.346011 1.305858 -0.058557\n H 6.470609 -1.180267 -0.051311\n H 5.454375 -2.561773 -0.054890\n H 2.667459 -2.101015 -0.067961"
  },
  {
    "path": "test/qm7/2610.xyz",
    "content": "15\ncharge = 0\n C 1.026220 -0.079690 -0.256511\n N 2.440133 -0.019780 0.007341\n C 3.128861 1.181716 0.103579\n C 4.434872 1.214172 0.348118\n C 5.214374 -0.056649 0.529784\n N 4.412251 -1.266488 0.412215\n C 3.172769 -1.171962 0.176699\n H 0.641496 0.934754 -0.356771\n H 0.481448 -0.566165 0.558876\n H 0.809249 -0.614376 -1.186738\n H 2.531895 2.075518 -0.033357\n H 4.939968 2.169997 0.416564\n H 5.712871 -0.071333 1.509348\n H 6.034373 -0.118414 -0.199626\n H 2.582522 -2.085811 0.090867"
  },
  {
    "path": "test/qm7/2611.xyz",
    "content": "19\ncharge = 0\n C 1.121025 0.002021 0.156017\n N 2.554853 0.012659 0.178929\n C 3.239451 1.055135 0.944248\n C 4.333729 0.014068 1.309335\n C 4.854449 0.020819 2.725095\n N 5.445553 -0.067449 0.381701\n C 3.255750 -1.024423 0.939242\n H 0.749141 0.883762 -0.372272\n H 0.676754 -0.004287 1.168578\n H 0.762126 -0.882023 -0.377473\n H 2.668183 1.379711 1.829919\n H 3.546863 1.935493 0.369874\n H 5.489450 0.895564 2.900041\n H 5.457553 -0.871025 2.909424\n H 4.038108 0.050505 3.448891\n H 6.055127 0.735423 0.492511\n H 5.095866 -0.049125 -0.570102\n H 2.694180 -1.360138 1.826044\n H 3.581940 -1.895169 0.362998"
  },
  {
    "path": "test/qm7/2612.xyz",
    "content": "19\ncharge = 0\n C 1.159582 -0.085908 -0.127540\n N 2.585529 0.012710 -0.016312\n C 3.157761 1.106992 0.770023\n C 4.258014 0.145101 1.254408\n C 5.552983 0.225831 0.462664\n N 6.527242 -0.816334 0.731797\n C 3.297292 -0.969891 0.801178\n H 0.769766 0.762898 -0.695358\n H 0.652910 -0.103658 0.855193\n H 0.889371 -0.998263 -0.665689\n H 2.500494 1.433312 1.591913\n H 3.464941 1.984801 0.191195\n H 4.469462 0.172767 2.325856\n H 5.315862 0.206930 -0.606016\n H 6.028570 1.193955 0.655744\n H 6.774346 -0.829460 1.714301\n H 6.144194 -1.727908 0.512186\n H 2.688525 -1.356071 1.634544\n H 3.713258 -1.820118 0.248023"
  },
  {
    "path": "test/qm7/2613.xyz",
    "content": "19\ncharge = 0\n C 1.105310 -0.042967 -0.168328\n N 2.484549 -0.101888 0.232169\n C 2.933056 1.047748 0.995660\n C 4.282143 0.607796 1.566517\n C 4.273760 -0.934510 1.473071\n N 5.281303 -1.379639 0.521548\n C 2.827249 -1.232620 1.067822\n H 0.936678 0.828688 -0.805550\n H 0.416560 0.026747 0.694148\n H 0.841779 -0.934986 -0.741431\n H 2.222969 1.275493 1.813851\n H 2.995611 1.935353 0.360649\n H 4.417982 0.956164 2.591078\n H 5.118533 0.990022 0.979653\n H 4.508594 -1.393263 2.436454\n H 5.037630 -1.034729 -0.401531\n H 5.287854 -2.391527 0.463294\n H 2.176300 -1.284178 1.964549\n H 2.726131 -2.176224 0.524086"
  },
  {
    "path": "test/qm7/2614.xyz",
    "content": "17\ncharge = 0\n C 0.900403 -0.023696 0.057370\n N 2.328768 0.069016 0.143842\n C 2.953709 1.298191 -0.282195\n C 4.390122 1.332118 0.206358\n C 5.095502 0.037509 -0.168717\n N 4.363718 -1.152474 0.219434\n C 3.101002 -1.042956 0.324967\n H 0.423566 0.766730 0.646609\n H 0.569950 -0.986081 0.450853\n H 0.540344 0.062945 -0.977268\n H 2.383039 2.139193 0.126865\n H 2.917174 1.390733 -1.378483\n H 4.393680 1.442468 1.295240\n H 4.906618 2.199518 -0.212215\n H 6.084026 -0.001098 0.298074\n H 5.272747 0.006487 -1.252384\n H 2.526462 -1.925101 0.613351"
  },
  {
    "path": "test/qm7/2615.xyz",
    "content": "17\ncharge = 0\n C 1.128092 0.079166 -0.153140\n N 2.536584 0.039623 0.104787\n C 3.295050 -1.179545 0.302754\n C 4.716749 -0.615467 0.533173\n N 4.614489 0.839652 0.441172\n C 3.386714 1.108526 0.205079\n C 2.867470 2.492840 0.041330\n H 0.745131 -0.941445 -0.171443\n H 0.890081 0.533933 -1.122097\n H 0.573285 0.621533 0.621679\n H 3.235064 -1.832682 -0.576328\n H 2.919098 -1.746906 1.162795\n H 5.426924 -0.984967 -0.212419\n H 5.112618 -0.897824 1.513168\n H 3.691107 3.193606 0.155401\n H 2.100238 2.716559 0.787683\n H 2.414217 2.629466 -0.944384"
  },
  {
    "path": "test/qm7/2616.xyz",
    "content": "19\ncharge = 0\n C 1.071569 0.109353 0.131963\n N 2.489857 0.040017 -0.133283\n C 2.961581 -1.287627 -0.490478\n C 2.648593 -1.677908 -1.928661\n N 3.206106 -0.671271 -2.815992\n C 2.646888 0.642098 -2.544237\n C 2.959898 1.016566 -1.101851\n H 0.820224 -0.591779 0.932357\n H 0.417439 -0.118610 -0.725515\n H 0.818976 1.114701 0.479625\n H 2.531829 -2.014741 0.204340\n H 4.050049 -1.304539 -0.362511\n H 1.557026 -1.793786 -2.053881\n H 3.106506 -2.645608 -2.152821\n H 3.056871 -0.927808 -3.782416\n H 1.555213 0.679152 -2.710040\n H 3.103573 1.371994 -3.218817\n H 2.528907 1.991917 -0.858758\n H 4.048296 1.096179 -0.999514"
  },
  {
    "path": "test/qm7/2617.xyz",
    "content": "15\ncharge = 0\n C 1.146356 0.053103 -0.039684\n N 2.526229 0.305627 0.249756\n C 3.256112 1.373539 -0.186962\n N 4.527693 1.298552 -0.057475\n C 4.793050 -0.025359 0.426860\n C 4.395104 -1.177197 -0.455030\n C 3.452080 -0.717086 0.617330\n H 0.640684 0.998562 -0.242990\n H 0.655162 -0.412875 0.819076\n H 1.013736 -0.605855 -0.907919\n H 2.741567 2.240069 -0.591296\n H 5.631939 -0.144436 1.100621\n H 4.903832 -2.116278 -0.278488\n H 4.152139 -0.962170 -1.489659\n H 3.175417 -1.356696 1.447871"
  },
  {
    "path": "test/qm7/2618.xyz",
    "content": "15\ncharge = 0\n C 1.122901 0.107738 -0.305842\n N 2.524312 0.093927 -0.022285\n C 3.298076 -1.000780 0.291698\n N 4.530861 -0.783154 0.507976\n C 4.707438 0.657729 0.334942\n C 3.343177 1.213486 -0.019684\n C 2.966301 2.467146 -0.276823\n H 0.730379 -0.906948 -0.237922\n H 0.929932 0.490327 -1.313815\n H 0.583930 0.739461 0.408342\n H 2.831690 -1.980352 0.339718\n H 5.443488 0.852340 -0.450979\n H 5.100460 1.099331 1.255723\n H 3.690467 3.269480 -0.247356\n H 1.943058 2.722981 -0.519505"
  },
  {
    "path": "test/qm7/2619.xyz",
    "content": "15\ncharge = 0\n C 1.124025 0.017004 -0.188349\n N 2.418749 0.359199 0.329733\n N 3.052035 1.413108 -0.264480\n C 4.319906 1.257777 -0.156588\n C 4.708982 -0.054347 0.398985\n C 4.223271 -1.225103 -0.427079\n C 3.356054 -0.671857 0.661160\n H 0.553266 0.933883 -0.331969\n H 0.602399 -0.614390 0.534018\n H 1.175442 -0.520880 -1.146969\n H 4.993973 2.048418 -0.458411\n H 5.566722 -0.169725 1.048748\n H 4.688354 -2.181212 -0.225687\n H 3.962173 -1.039906 -1.462100\n H 3.119559 -1.274479 1.530098"
  },
  {
    "path": "test/qm7/2620.xyz",
    "content": "20\ncharge = 0\n C 2.976046 0.808477 0.757660\n N 2.262464 0.055083 -0.251580\n C 2.773413 0.219467 -1.572530\n C 1.867126 0.088312 -2.750390\n C 2.519828 1.418806 -2.466909\n C 1.640685 2.540920 -1.984368\n C 3.636187 1.849449 -3.380435\n H 2.527913 0.626500 1.736690\n H 2.998897 1.894403 0.580589\n H 4.011830 0.460006 0.802150\n H 1.270520 0.242037 -0.216271\n H 3.762355 -0.221593 -1.681956\n H 0.804679 0.003804 -2.543487\n H 2.196922 -0.489984 -3.605716\n H 0.908732 2.201315 -1.247890\n H 1.084794 2.985169 -2.816006\n H 2.233650 3.335719 -1.521821\n H 4.257472 0.999868 -3.675531\n H 4.283929 2.583606 -2.891054\n H 3.246147 2.307216 -4.295725"
  },
  {
    "path": "test/qm7/2621.xyz",
    "content": "18\ncharge = 0\n C 1.842311 1.014365 -0.034623\n N 2.225967 -0.371953 0.124729\n C 2.955663 -0.640811 1.312562\n C 3.998483 -1.693043 1.336015\n C 4.429390 -0.259377 1.491630\n C 4.904909 0.290360 2.769596\n C 4.995656 -0.352252 3.929633\n H 1.297257 1.139390 -0.972066\n H 2.691583 1.715462 -0.025528\n H 1.170020 1.300141 0.778657\n H 2.724210 -0.708955 -0.687877\n H 2.364343 -0.530119 2.218174\n H 4.243431 -2.178103 0.397352\n H 4.053688 -2.348647 2.195760\n H 4.871962 0.188841 0.606810\n H 5.168091 1.346234 2.743977\n H 4.763726 -1.407379 4.027496\n H 5.312120 0.161357 4.829292"
  },
  {
    "path": "test/qm7/2622.xyz",
    "content": "16\ncharge = 0\n C 3.367923 -0.695130 0.503963\n N 2.435333 0.041241 -0.323749\n C 2.991785 1.182704 -0.956652\n C 2.164006 2.382876 -1.205598\n C 3.286301 2.473960 -0.189279\n C 4.456209 3.238492 -0.478742\n C 5.447505 3.868208 -0.738882\n H 2.860824 -1.550955 0.952887\n H 3.822919 -0.094608 1.306205\n H 4.178503 -1.081255 -0.119425\n H 1.599797 0.283670 0.191298\n H 3.732092 0.939793 -1.713288\n H 1.153317 2.392858 -0.812940\n H 2.292902 2.917462 -2.137338\n H 2.976745 2.471017 0.851351\n H 6.324038 4.427266 -0.964619"
  },
  {
    "path": "test/qm7/2623.xyz",
    "content": "19\ncharge = 0\n C 2.117292 0.519129 -0.978750\n N 3.468481 0.336711 -0.491896\n C 3.574175 0.366382 0.932373\n C 4.781106 0.953020 1.577975\n C 3.443372 1.634374 1.733137\n C 2.764683 1.643909 3.069875\n N 3.271392 2.731569 3.894716\n H 2.116125 0.510119 -2.070527\n H 1.638631 1.449894 -0.635574\n H 1.494893 -0.314954 -0.642982\n H 4.090903 1.019673 -0.902756\n H 3.170586 -0.528768 1.400983\n H 5.519744 1.420765 0.936375\n H 5.201452 0.439259 2.435546\n H 3.316537 2.545923 1.155608\n H 2.883685 0.646751 3.526474\n H 1.688886 1.798659 2.932652\n H 4.269802 2.624646 4.030693\n H 2.841665 2.720141 4.811399"
  },
  {
    "path": "test/qm7/2624.xyz",
    "content": "19\ncharge = 0\n C 1.767447 0.280322 -0.214152\n N 3.089264 -0.289689 -0.066689\n C 3.598181 -0.253770 1.263385\n C 5.068052 -0.182402 1.506690\n C 4.194622 0.967516 1.936822\n C 4.310540 2.269666 1.187637\n N 3.960585 1.037689 3.353711\n H 1.448799 0.204605 -1.255893\n H 1.689707 1.333446 0.097392\n H 1.058162 -0.294662 0.387792\n H 3.740949 0.116288 -0.723015\n H 3.043808 -0.891024 1.947112\n H 5.704684 -0.021914 0.642506\n H 5.493737 -0.812790 2.276658\n H 4.392385 2.120407 0.108061\n H 5.197972 2.824302 1.509602\n H 3.437713 2.903954 1.370725\n H 4.723459 1.513792 3.822819\n H 3.113244 1.557653 3.551827"
  },
  {
    "path": "test/qm7/2625.xyz",
    "content": "15\ncharge = 0\n C 3.311800 0.060495 0.854990\n N 2.394885 -0.101057 -0.254576\n C 2.849715 0.439835 -1.478995\n C 1.899375 0.994699 -2.463868\n C 2.832565 1.952360 -1.749711\n C 3.907722 2.557173 -2.466306\n N 4.789188 3.021235 -3.045452\n H 2.884868 -0.396466 1.748877\n H 3.559166 1.108924 1.079268\n H 4.246111 -0.460134 0.631272\n H 1.468316 0.230929 -0.024506\n H 3.721292 -0.067993 -1.881225\n H 0.853523 1.056105 -2.185942\n H 2.078073 0.814919 -3.515564\n H 2.396200 2.572153 -0.974760"
  },
  {
    "path": "test/qm7/2626.xyz",
    "content": "19\ncharge = 0\n C 1.362041 -0.642032 -0.337872\n N 1.851230 0.698086 -0.090245\n C 2.645836 1.220323 -1.153566\n C 1.930049 1.896808 -2.285367\n C 2.728891 2.706785 -1.313573\n N 3.965463 3.260629 -1.760263\n C 4.865113 3.606465 -0.680721\n H 0.788591 -0.989687 0.524064\n H 2.154930 -1.378834 -0.545279\n H 0.691995 -0.628627 -1.201134\n H 2.370191 0.727514 0.778370\n H 3.551662 0.678973 -1.437096\n H 0.851379 1.958481 -2.216124\n H 2.337865 1.777210 -3.280993\n H 2.149999 3.271333 -0.578481\n H 3.792424 4.065767 -2.348423\n H 5.165361 2.697159 -0.153250\n H 4.430008 4.294119 0.062811\n H 5.768261 4.067239 -1.086056"
  },
  {
    "path": "test/qm7/2627.xyz",
    "content": "20\ncharge = 0\n C 1.148836 0.431301 -0.345078\n N 2.358475 -0.008687 0.315098\n C 2.944196 -1.201719 -0.223447\n C 4.192700 -1.746381 0.481165\n C 3.725841 -3.166808 0.118789\n C 2.299759 -2.614814 -0.078237\n C 1.443999 -3.182792 -1.186007\n H 0.793545 1.355422 0.116034\n H 0.323311 -0.297113 -0.326400\n H 1.369294 0.651748 -1.393531\n H 2.198155 -0.122993 1.308537\n H 3.159045 -1.024675 -1.285516\n H 4.128089 -1.571797 1.559442\n H 5.168129 -1.405929 0.132006\n H 3.870866 -3.957789 0.855905\n H 4.150596 -3.496857 -0.833305\n H 1.763082 -2.650055 0.878317\n H 1.957585 -3.105712 -2.149288\n H 0.490195 -2.656185 -1.274919\n H 1.222983 -4.240866 -1.015564"
  },
  {
    "path": "test/qm7/2628.xyz",
    "content": "20\ncharge = 0\n C 2.772591 0.729490 -0.387806\n N 3.463294 -0.092521 0.583826\n C 3.037819 -1.461534 0.651952\n C 1.583055 -1.730113 0.957226\n C 4.052070 -2.408130 1.221931\n C 3.755119 -2.435010 -0.251293\n C 4.796340 -1.997583 -1.240563\n H 3.213608 1.728714 -0.393366\n H 1.690706 0.839399 -0.219165\n H 2.910588 0.303094 -1.384371\n H 3.420037 0.328745 1.503370\n H 0.923451 -1.312883 0.191271\n H 1.300840 -1.292097 1.920607\n H 1.386967 -2.803263 1.009277\n H 3.703721 -3.223392 1.845121\n H 5.001851 -1.976537 1.516151\n H 3.139512 -3.267793 -0.580216\n H 5.299902 -1.095765 -0.889595\n H 4.354750 -1.782363 -2.217943\n H 5.548898 -2.778178 -1.383904"
  },
  {
    "path": "test/qm7/2629.xyz",
    "content": "20\ncharge = 0\n C 2.992886 0.276455 1.083604\n N 2.317754 -0.076866 -0.146085\n C 2.858444 0.560331 -1.302940\n C 1.982382 0.995362 -2.436632\n C 0.485801 0.855299 -2.394527\n C 2.694332 2.031640 -1.606994\n C 3.821687 2.840381 -2.181074\n H 2.514498 -0.229192 1.925018\n H 3.011426 1.358647 1.289855\n H 4.030497 -0.066722 1.040872\n H 1.324775 0.090505 -0.070423\n H 3.820201 0.139875 -1.592471\n H 2.406769 0.824924 -3.422710\n H 0.170248 -0.168229 -2.615656\n H 0.072990 1.129918 -1.420231\n H 0.017587 1.514420 -3.130367\n H 2.047940 2.562919 -0.911282\n H 4.453211 2.220103 -2.823364\n H 4.459355 3.255239 -1.395211\n H 3.454827 3.673161 -2.788771"
  },
  {
    "path": "test/qm7/2630.xyz",
    "content": "19\ncharge = 0\n C 2.531067 -1.408409 0.032536\n N 2.359885 0.027400 0.006493\n C 2.873177 0.672668 -1.167197\n C 2.831402 2.205552 -1.208657\n C 4.127312 2.178910 -2.038101\n C 4.397529 0.764325 -1.505407\n N 5.083507 -0.147193 -2.384310\n H 2.089926 -1.816469 0.944463\n H 3.577659 -1.749576 -0.017406\n H 2.000372 -1.851083 -0.815428\n H 2.763491 0.447904 0.834701\n H 2.354657 0.258879 -2.043396\n H 3.006024 2.621666 -0.212058\n H 1.947616 2.680859 -1.633666\n H 4.880766 2.945906 -1.859039\n H 3.910814 2.146263 -3.109749\n H 4.957975 0.825829 -0.564203\n H 4.561235 -0.279222 -3.242463\n H 5.203398 -1.057290 -1.958334"
  },
  {
    "path": "test/qm7/2631.xyz",
    "content": "19\ncharge = 0\n C 2.046866 -0.101952 0.933172\n N 3.277324 0.536878 0.514245\n C 3.151118 1.463342 -0.574458\n C 2.527071 0.984919 -1.861326\n C 4.277406 2.459704 -0.666281\n C 2.947126 2.907540 -0.157100\n N 2.830682 3.321156 1.208955\n H 2.244851 -0.733553 1.801942\n H 1.564402 -0.724412 0.165357\n H 1.328671 0.663574 1.237734\n H 3.988053 -0.154284 0.308929\n H 1.506334 0.623022 -1.710198\n H 3.111319 0.171613 -2.306219\n H 2.480672 1.795417 -2.592274\n H 4.605596 2.783367 -1.646846\n H 5.065114 2.365545 0.072767\n H 2.353764 3.514017 -0.834264\n H 3.299058 2.636084 1.793431\n H 1.856593 3.325533 1.489630"
  },
  {
    "path": "test/qm7/2632.xyz",
    "content": "19\ncharge = 0\n C 3.011518 -0.554675 1.120112\n N 2.345135 -0.012526 -0.043948\n C 3.031323 1.084562 -0.643666\n C 2.283341 2.246367 -1.231620\n C 0.784603 2.359042 -1.181361\n C 3.127409 2.460202 -0.012532\n N 4.289267 3.297766 -0.076051\n H 2.414439 -1.365569 1.542391\n H 3.204567 0.186332 1.912169\n H 3.975836 -0.977704 0.823969\n H 1.386800 0.225370 0.166042\n H 3.917616 0.779277 -1.198559\n H 2.715657 2.626023 -2.154451\n H 0.310103 1.743564 -1.950543\n H 0.381615 2.054639 -0.212344\n H 0.473237 3.394466 -1.340624\n H 2.559287 2.574013 0.909410\n H 4.546674 3.499405 -1.032466\n H 5.085963 2.863146 0.372772"
  },
  {
    "path": "test/qm7/2633.xyz",
    "content": "20\ncharge = 0\n C 3.257359 0.346693 -0.919976\n N 2.427113 -0.010332 0.208911\n C 2.813907 -1.225552 0.886613\n C 1.937745 -1.505983 2.107838\n C 2.110551 -3.003105 2.417313\n C 2.875755 -3.595401 1.214436\n C 2.747818 -2.549742 0.113688\n H 2.900598 1.282607 -1.355437\n H 3.299080 -0.407259 -1.721749\n H 4.281625 0.516790 -0.575169\n H 1.456199 -0.074807 -0.074406\n H 3.852245 -1.086151 1.220181\n H 0.897419 -1.287429 1.841431\n H 2.188603 -0.855302 2.946772\n H 1.140020 -3.488154 2.541614\n H 2.657554 -3.163755 3.348498\n H 2.501146 -4.577196 0.918118\n H 3.931558 -3.726144 1.470438\n H 1.768224 -2.623079 -0.376505\n H 3.512970 -2.647011 -0.659418"
  },
  {
    "path": "test/qm7/2634.xyz",
    "content": "20\ncharge = 0\n C 2.775943 -0.571805 0.906975\n N 2.318634 0.637959 0.256777\n C 2.881253 0.906044 -1.057851\n C 2.432106 -0.145688 -2.048557\n C 2.602192 2.378008 -1.442517\n C 4.042858 2.749205 -1.042431\n C 4.405239 1.252608 -1.063444\n H 2.410365 -0.583204 1.935466\n H 3.871257 -0.689405 0.936199\n H 2.361196 -1.450919 0.409024\n H 2.489333 1.432440 0.860435\n H 2.838965 -1.131073 -1.806383\n H 1.341480 -0.218179 -2.056158\n H 2.772502 0.109616 -3.054188\n H 1.779502 2.856442 -0.906324\n H 2.428416 2.488090 -2.514698\n H 4.102719 3.181626 -0.041441\n H 4.593195 3.401422 -1.721568\n H 4.999162 0.865956 -0.232501\n H 4.889273 0.957556 -1.997316"
  },
  {
    "path": "test/qm7/2635.xyz",
    "content": "16\ncharge = 0\n C 2.205792 0.453782 1.497445\n N 2.281769 -0.108436 0.166967\n C 3.177555 -1.243486 0.063565\n C 3.480124 -1.664091 -1.343907\n C 3.277568 -2.981012 -1.469145\n C 2.779557 -3.513594 -0.200104\n C 2.679249 -2.517384 0.688384\n H 1.598490 1.360387 1.475034\n H 3.188241 0.703839 1.933247\n H 1.713401 -0.249451 2.173372\n H 2.575276 0.602735 -0.489621\n H 4.160272 -1.034034 0.548158\n H 3.843451 -0.985782 -2.105028\n H 3.453744 -3.572733 -2.358411\n H 2.535903 -4.553745 -0.024229\n H 2.342908 -2.596215 1.712682"
  },
  {
    "path": "test/qm7/2636.xyz",
    "content": "18\ncharge = 0\n C 1.595031 0.907146 -0.950448\n N 2.251143 -0.031679 -0.069754\n C 2.931077 -1.125676 -0.740635\n C 3.706849 -1.959408 0.296805\n C 2.824684 -3.149564 0.528125\n C 1.883187 -3.252187 -0.403864\n C 1.984077 -2.150720 -1.416921\n H 1.098203 1.676879 -0.356259\n H 0.844366 0.469575 -1.628406\n H 2.345788 1.405183 -1.571258\n H 1.592584 -0.405964 0.604008\n H 3.605432 -0.672232 -1.472691\n H 3.896837 -1.367176 1.196105\n H 4.685005 -2.273571 -0.087472\n H 2.972576 -3.848623 1.343313\n H 1.145092 -4.044470 -0.457797\n H 1.017049 -1.705941 -1.671408\n H 2.403310 -2.530762 -2.357344"
  },
  {
    "path": "test/qm7/2637.xyz",
    "content": "20\ncharge = 0\n C 1.193731 -0.051606 0.245875\n N 2.623143 -0.121483 0.031955\n C 2.997422 -0.820741 -1.163687\n C 4.496929 -1.034332 -1.409110\n C 4.175585 -2.417461 -2.020215\n C 4.102328 -2.422978 -3.534028\n C 2.797590 -2.354749 -1.322842\n H 0.985066 0.463856 1.185545\n H 0.690192 -1.031472 0.273005\n H 0.735404 0.531956 -0.557880\n H 3.075365 -0.549500 0.831326\n H 2.539006 -0.298623 -2.010137\n H 5.031134 -1.129290 -0.459146\n H 5.021948 -0.306779 -2.031619\n H 4.824856 -3.229602 -1.684385\n H 3.461378 -1.618579 -3.906894\n H 3.695706 -3.368022 -3.904599\n H 5.093212 -2.287937 -3.976494\n H 2.813940 -2.849485 -0.347039\n H 1.932966 -2.714170 -1.886038"
  },
  {
    "path": "test/qm7/2638.xyz",
    "content": "18\ncharge = 0\n C 2.852712 1.286916 0.018153\n N 2.449289 -0.098093 -0.092027\n C 2.982698 -0.775827 -1.270696\n C 2.487922 -2.229455 -1.332727\n C 3.616053 -3.088484 -0.742794\n C 4.813248 -2.197459 -0.876309\n C 4.477973 -0.948544 -1.174635\n H 2.319246 1.758594 0.845603\n H 2.668038 1.880491 -0.894058\n H 3.920254 1.348513 0.242481\n H 1.438295 -0.148580 -0.129061\n H 2.713652 -0.225560 -2.190867\n H 2.326808 -2.507974 -2.376841\n H 1.537973 -2.354797 -0.808119\n H 3.734823 -4.038837 -1.271006\n H 3.441348 -3.335791 0.310810\n H 5.827839 -2.544177 -0.712752\n H 5.177508 -0.130455 -1.298646"
  },
  {
    "path": "test/qm7/2639.xyz",
    "content": "17\ncharge = 0\n C 1.163777 0.143098 -0.065139\n N 2.569760 -0.133424 0.026231\n C 3.115558 -0.900186 -0.820967\n C 2.547819 -1.599781 -2.044208\n C 3.683445 -2.507447 -2.515739\n C 4.937858 -1.817223 -1.983972\n N 4.450388 -1.226030 -0.760900\n H 1.003910 1.224787 -0.125826\n H 0.657718 -0.192673 0.846707\n H 0.651481 -0.317203 -0.921117\n H 2.300020 -0.842391 -2.794979\n H 1.629790 -2.142706 -1.818680\n H 3.707061 -2.645623 -3.597008\n H 3.589794 -3.491875 -2.051557\n H 5.303801 -1.063707 -2.697735\n H 5.752703 -2.518704 -1.790745\n H 5.039787 -0.652533 -0.180457"
  },
  {
    "path": "test/qm7/2640.xyz",
    "content": "13\ncharge = 0\n C 0.954170 0.084193 0.097259\n N 2.397387 0.049178 0.096657\n C 2.994353 -0.508027 -0.870948\n C 4.461117 -0.610718 -0.990790\n C 4.696326 -1.259546 -2.137135\n C 3.368476 -1.547970 -2.708499\n N 2.386271 -1.124390 -1.995873\n H 0.609203 0.597495 0.994056\n H 0.533623 -0.925389 0.076088\n H 0.570061 0.603767 -0.785378\n H 5.157349 -0.220089 -0.264476\n H 5.645556 -1.529355 -2.577140\n H 3.198398 -2.069858 -3.646110"
  },
  {
    "path": "test/qm7/2641.xyz",
    "content": "15\ncharge = 0\n C 1.087775 0.061037 0.065264\n N 2.519217 -0.097569 0.066763\n C 3.023160 -0.736610 1.037100\n C 2.376094 -1.392285 2.245934\n C 3.539937 -1.970164 2.993540\n C 4.654372 -1.685208 2.315717\n N 4.377089 -0.963748 1.167035\n H 0.783665 0.625730 -0.816963\n H 0.724408 0.605378 0.948985\n H 0.558378 -0.902523 0.041013\n H 1.645776 -2.143989 1.921865\n H 1.810606 -0.648748 2.821114\n H 3.482577 -2.520414 3.918989\n H 5.676786 -1.941210 2.554196\n H 5.045141 -0.633468 0.495138"
  },
  {
    "path": "test/qm7/2642.xyz",
    "content": "15\ncharge = 0\n C 3.207625 -1.175807 0.112792\n N 2.592801 0.113289 0.131121\n C 3.078928 1.191155 -0.563892\n C 2.618630 2.487431 -0.656778\n C 3.511882 3.181844 -1.517084\n C 4.478092 2.307577 -1.920768\n N 4.201818 1.090655 -1.329808\n H 2.633262 -1.855282 0.741604\n H 4.234129 -1.157711 0.506572\n H 3.237550 -1.613058 -0.895679\n H 1.765048 0.255972 0.673460\n H 1.744763 2.883619 -0.163770\n H 3.444132 4.219431 -1.805237\n H 5.330781 2.430568 -2.566967\n H 4.745847 0.256598 -1.446355"
  },
  {
    "path": "test/qm7/2644.xyz",
    "content": "19\ncharge = 0\n C 2.172207 -0.156692 -1.248250\n N 3.137585 -0.787267 -0.373773\n C 2.647268 -1.147711 0.940767\n C 2.133262 0.014341 1.779254\n C 3.612764 -2.054325 1.731852\n N 2.568366 -3.090855 1.894608\n C 1.687744 -2.359574 0.955181\n H 2.623298 -0.000835 -2.230367\n H 1.782431 0.811133 -0.897905\n H 1.318182 -0.825696 -1.386872\n H 3.959252 -0.201428 -0.280263\n H 1.281597 0.508188 1.304708\n H 1.806067 -0.333420 2.763267\n H 2.920418 0.759643 1.932524\n H 4.010300 -1.636044 2.661209\n H 4.440790 -2.420043 1.118115\n H 2.189291 -3.088476 2.832358\n H 0.673260 -2.167690 1.315920\n H 1.634306 -2.867848 -0.011431"
  },
  {
    "path": "test/qm7/2645.xyz",
    "content": "19\ncharge = 0\n C 3.147498 0.099119 -1.203467\n N 2.328596 -0.012086 -0.015947\n C 2.877254 -0.875732 0.989353\n C 2.010503 -1.142240 2.228822\n C 2.532222 -2.591957 2.263421\n N 3.562024 -2.779207 3.265848\n C 2.985670 -2.414749 0.789209\n H 2.653600 0.742484 -1.934340\n H 3.373390 -0.863418 -1.690225\n H 4.100708 0.568764 -0.943567\n H 1.396729 -0.325455 -0.261235\n H 3.852472 -0.466917 1.277214\n H 0.948021 -1.104067 1.973584\n H 2.177853 -0.535166 3.120006\n H 1.771493 -3.359040 2.423280\n H 4.274892 -2.062640 3.189643\n H 4.026354 -3.670490 3.135937\n H 2.224938 -2.768535 0.085795\n H 3.952063 -2.843569 0.513160"
  },
  {
    "path": "test/qm7/2646.xyz",
    "content": "15\ncharge = 0\n C 1.272054 0.000076 0.909804\n N 2.515996 -0.013768 0.207763\n C 3.163381 -1.181981 -0.117177\n C 4.362349 -1.315033 -0.789062\n N 4.629239 -2.659152 -0.893319\n C 3.641181 -3.376476 -0.311125\n C 2.708514 -2.495322 0.184748\n H 0.952674 1.032538 1.054553\n H 1.348086 -0.466715 1.901594\n H 0.476568 -0.519923 0.358338\n H 2.933554 0.855170 -0.057590\n H 5.031468 -0.572694 -1.192176\n H 5.439707 -3.046717 -1.337231\n H 3.664649 -4.453940 -0.287227\n H 1.802781 -2.763164 0.705016"
  },
  {
    "path": "test/qm7/2647.xyz",
    "content": "19\ncharge = 0\n C 3.189442 0.430940 -0.994672\n N 2.329857 -0.086634 0.048028\n C 2.897674 -1.145318 0.823737\n C 2.013166 -1.773803 1.904616\n N 2.633710 -3.072883 1.610378\n C 3.070742 -2.597044 0.285979\n C 4.420676 -3.093342 -0.166540\n H 2.682589 1.244610 -1.517487\n H 3.501459 -0.313327 -1.743878\n H 4.095703 0.844319 -0.543415\n H 1.438627 -0.374758 -0.336461\n H 3.846252 -0.799076 1.247356\n H 0.952148 -1.704396 1.621617\n H 2.126402 -1.423688 2.933359\n H 2.011504 -3.870617 1.611801\n H 2.314980 -2.773776 -0.498487\n H 5.177544 -2.869815 0.588885\n H 4.717114 -2.627009 -1.110050\n H 4.410510 -4.176690 -0.318156"
  },
  {
    "path": "test/qm7/2648.xyz",
    "content": "19\ncharge = 0\n C 4.227396 0.235989 0.920837\n N 3.126993 0.235234 -0.022566\n C 3.426513 -0.374226 -1.285422\n C 4.419381 0.332764 -2.180128\n N 3.945795 1.677833 -2.472972\n C 3.379975 -1.867585 -1.318921\n C 2.279152 -1.071531 -1.957939\n H 3.900703 0.702119 1.852848\n H 5.129873 0.766042 0.579349\n H 4.512551 -0.794321 1.148404\n H 2.830636 1.188800 -0.198389\n H 4.596695 -0.285554 -3.073465\n H 5.381539 0.420002 -1.664600\n H 3.131711 1.640546 -3.074787\n H 4.652212 2.218496 -2.954204\n H 3.151397 -2.369156 -0.387286\n H 4.076956 -2.390086 -1.963318\n H 1.325637 -1.042384 -1.447231\n H 2.228686 -1.053174 -3.040810"
  },
  {
    "path": "test/qm7/2649.xyz",
    "content": "19\ncharge = 0\n C 1.551964 -0.515156 0.655504\n N 2.743092 0.005453 0.021157\n C 2.649610 0.077548 -1.412806\n C 3.982198 0.434439 -2.085750\n N 4.193451 -0.987823 -2.367638\n C 4.830420 -1.359730 -3.597250\n C 2.761588 -1.250428 -2.208628\n H 1.708483 -0.578407 1.734080\n H 1.240215 -1.509839 0.297470\n H 0.718958 0.172856 0.483459\n H 3.550086 -0.553116 0.273929\n H 1.796626 0.706241 -1.675447\n H 4.741939 0.910024 -1.458308\n H 3.835268 1.035915 -2.996948\n H 5.871005 -1.024770 -3.596263\n H 4.331568 -0.927441 -4.484492\n H 4.830830 -2.447548 -3.704141\n H 2.511994 -2.183987 -1.693970\n H 2.208516 -1.206330 -3.161169"
  },
  {
    "path": "test/qm7/2650.xyz",
    "content": "15\ncharge = 0\n C 1.132081 -0.144288 0.055310\n N 2.566128 -0.046790 -0.065982\n C 3.151292 -0.817621 -0.890207\n N 4.509831 -0.816429 -1.092222\n C 4.939844 -1.770602 -2.068617\n C 3.647571 -2.400243 -2.477097\n C 2.634284 -1.856868 -1.806183\n H 0.786517 0.577949 0.796897\n H 0.797901 -1.135558 0.391324\n H 0.607307 0.081842 -0.883133\n H 5.114302 -0.194958 -0.588783\n H 5.633756 -2.518952 -1.658335\n H 5.443712 -1.304984 -2.928382\n H 3.589530 -3.185583 -3.219036\n H 1.588944 -2.112807 -1.894445"
  },
  {
    "path": "test/qm7/2651.xyz",
    "content": "20\ncharge = 0\n C 1.866096 0.853587 -0.161476\n N 3.241282 0.588091 -0.514880\n C 3.785995 -0.580667 0.142102\n C 5.237533 -0.762399 -0.187790\n C 6.281032 -0.028844 0.609177\n C 6.142518 -1.516904 0.732819\n C 7.203656 -2.427198 0.183944\n H 1.528897 1.773300 -0.643708\n H 1.690454 0.948422 0.924104\n H 1.231153 0.040059 -0.524589\n H 3.820973 1.389631 -0.297871\n H 3.214197 -1.454118 -0.195867\n H 3.669172 -0.542122 1.242435\n H 5.441502 -0.869189 -1.249332\n H 5.946315 0.585491 1.438145\n H 7.149418 0.356389 0.087340\n H 5.680094 -1.861544 1.653895\n H 7.628134 -2.018726 -0.737072\n H 6.799446 -3.416617 -0.047642\n H 8.023132 -2.558334 0.896165"
  },
  {
    "path": "test/qm7/2652.xyz",
    "content": "19\ncharge = 0\n C 1.414137 -1.858153 -0.765798\n N 2.804017 -1.966966 -0.386602\n C 3.310231 -0.784501 0.277790\n C 4.777804 -0.901154 0.559493\n C 5.776905 -0.565302 -0.520612\n C 5.644692 0.321308 0.669825\n N 6.738214 0.439218 1.589814\n H 1.106509 -2.752087 -1.311937\n H 1.185757 -0.976561 -1.389309\n H 0.793325 -1.791849 0.132567\n H 3.375794 -2.159756 -1.199913\n H 2.757520 -0.664319 1.218158\n H 3.128816 0.138589 -0.306308\n H 5.051969 -1.730003 1.205804\n H 5.405665 -0.203875 -1.473154\n H 6.670306 -1.175355 -0.595246\n H 5.142833 1.268963 0.493966\n H 7.344055 -0.369467 1.538137\n H 6.403943 0.506379 2.543712"
  },
  {
    "path": "test/qm7/2653.xyz",
    "content": "19\ncharge = 0\n C 2.052054 0.859492 -0.957412\n N 2.244616 -0.197241 0.007327\n C 1.053081 -0.457166 0.774622\n C 2.898833 -1.326230 -0.586359\n C 2.695357 -2.739976 -0.141133\n C 2.240913 -2.330566 -1.507191\n N 2.879755 -2.881384 -2.668120\n H 1.714413 1.767297 -0.451104\n H 1.312782 0.608345 -1.738717\n H 3.000192 1.082908 -1.453178\n H 0.716996 0.479428 1.225897\n H 1.265090 -1.153734 1.586347\n H 0.209364 -0.855927 0.183148\n H 3.924109 -1.089627 -0.867441\n H 1.933617 -2.968677 0.592487\n H 3.578294 -3.364901 -0.062202\n H 1.163534 -2.240308 -1.614709\n H 3.779418 -3.279801 -2.434335\n H 3.033881 -2.172531 -3.374938"
  },
  {
    "path": "test/qm7/2654.xyz",
    "content": "20\ncharge = 0\n C 1.231586 -0.838808 0.452351\n N 2.658629 -0.621490 0.387370\n C 3.208124 -0.053976 1.599801\n C 4.694330 0.174404 1.485092\n C 5.469904 0.618067 2.741900\n C 6.631692 -0.290136 2.295052\n C 5.638264 -1.040815 1.387852\n H 0.867905 -1.211679 -0.507344\n H 0.650895 0.061903 0.715781\n H 1.012132 -1.600828 1.205803\n H 2.880196 -0.020218 -0.396852\n H 3.018514 -0.760687 2.418122\n H 2.712621 0.893010 1.890100\n H 4.899246 0.870545 0.662055\n H 4.990785 0.234938 3.647693\n H 5.668053 1.682816 2.877134\n H 7.156711 -0.860729 3.062546\n H 7.369401 0.264320 1.710455\n H 5.201384 -1.905643 1.894212\n H 5.974799 -1.353494 0.398967"
  },
  {
    "path": "test/qm7/2655.xyz",
    "content": "20\ncharge = 0\n C 2.504602 -0.922326 0.823582\n N 2.211857 0.217971 -0.012091\n C 0.793061 0.350669 -0.234960\n C 2.886571 1.410178 0.428241\n C 2.887637 2.672524 -0.448628\n C 2.974466 3.501248 0.847769\n C 2.405341 2.294244 1.615453\n H 2.091879 -1.827907 0.371241\n H 2.086364 -0.837691 1.842673\n H 3.585944 -1.052052 0.911429\n H 0.420758 -0.552018 -0.725970\n H 0.582613 1.193437 -0.894515\n H 0.211076 0.487189 0.693369\n H 3.928072 1.129059 0.617824\n H 1.923079 2.823926 -0.937570\n H 3.677530 2.770616 -1.194814\n H 2.416929 4.437331 0.888202\n H 4.011239 3.701205 1.127011\n H 1.314363 2.341883 1.657979\n H 2.789699 2.083116 2.614756"
  },
  {
    "path": "test/qm7/2656.xyz",
    "content": "20\ncharge = 0\n C 1.292991 -0.457058 0.264963\n N 2.621448 0.098002 0.160398\n C 3.631864 -0.925847 0.039985\n C 2.736944 1.145309 -0.820203\n C 2.524551 0.787028 -2.272985\n C 3.749649 2.200353 -0.497072\n C 2.283125 2.494747 -0.355164\n H 1.233567 -1.097684 1.148977\n H 0.995686 -1.067040 -0.605785\n H 0.565060 0.348911 0.379358\n H 3.602394 -1.572874 0.920820\n H 4.620129 -0.463920 -0.009951\n H 3.508876 -1.570392 -0.847747\n H 1.520911 0.387686 -2.443629\n H 3.248368 0.040123 -2.610733\n H 2.640593 1.668394 -2.906792\n H 4.290427 2.658237 -1.316751\n H 4.316563 2.074901 0.416710\n H 1.816827 3.154217 -1.077405\n H 1.890338 2.561507 0.651528"
  },
  {
    "path": "test/qm7/2657.xyz",
    "content": "20\ncharge = 0\n C 1.001925 1.094423 -2.474750\n N 2.446009 1.091606 -2.513303\n C 3.047725 0.530699 -1.322400\n C 4.553183 0.570727 -1.385330\n C 5.173317 -0.232006 -2.498660\n C 5.216076 1.857531 -0.980211\n C 5.286630 0.655601 -0.083017\n H 0.606840 1.580686 -3.368944\n H 0.576667 1.599839 -1.590519\n H 0.633767 0.064389 -2.470312\n H 2.793444 2.033782 -2.646066\n H 2.713782 -0.511570 -1.236517\n H 2.712418 1.040750 -0.399766\n H 4.785812 0.086010 -3.468615\n H 4.947245 -1.296498 -2.381474\n H 6.260052 -0.119372 -2.504973\n H 4.589272 2.683936 -0.663456\n H 6.115440 2.155215 -1.506027\n H 4.708310 0.674001 0.833508\n H 6.234107 0.135770 -0.004177"
  },
  {
    "path": "test/qm7/2658.xyz",
    "content": "19\ncharge = 0\n C 2.605368 -2.145933 -0.540666\n N 3.860297 -1.431106 -0.610637\n C 3.704221 -0.048686 -1.006807\n C 5.011812 0.717852 -1.061261\n C 5.945274 0.549964 0.155927\n C 6.843229 -0.301586 -0.755825\n N 6.074723 0.164039 -1.921958\n H 2.789467 -3.196323 -0.306606\n H 2.009768 -2.097362 -1.467981\n H 1.991940 -1.731396 0.264270\n H 4.481421 -1.901339 -1.257092\n H 3.055404 0.443356 -0.271422\n H 3.193320 0.054638 -1.983864\n H 4.770614 1.755596 -1.320557\n H 5.509986 0.035602 1.010838\n H 6.407493 1.483411 0.476117\n H 6.760794 -1.373655 -0.544024\n H 7.902795 -0.032867 -0.793491\n H 5.796583 -0.533206 -2.600750"
  },
  {
    "path": "test/qm7/2659.xyz",
    "content": "19\ncharge = 0\n C 0.946890 -0.399258 0.074867\n N 2.360301 -0.186370 -0.140047\n C 2.955222 -1.177126 -1.004830\n C 4.369588 -0.848428 -1.442565\n C 5.158284 -2.051465 -1.886685\n C 5.102793 0.304945 -0.877776\n N 4.514461 0.382498 -2.213848\n H 0.568362 0.334325 0.789471\n H 0.692763 -1.406139 0.448412\n H 0.409310 -0.251523 -0.865717\n H 2.842332 -0.183792 0.749981\n H 2.336714 -1.250142 -1.907049\n H 2.957394 -2.185108 -0.549978\n H 4.660247 -2.557149 -2.720436\n H 5.266460 -2.778052 -1.076874\n H 6.159832 -1.763171 -2.216030\n H 6.181789 0.216525 -0.785078\n H 4.626323 0.950065 -0.148789\n H 5.235526 0.262866 -2.918231"
  },
  {
    "path": "test/qm7/2660.xyz",
    "content": "19\ncharge = 0\n C 1.246095 1.100157 -2.300898\n N 2.681670 0.933220 -2.288032\n C 3.156890 0.175419 -1.151032\n C 4.651122 0.046397 -1.187638\n C 5.541592 1.031307 -0.524851\n N 5.323702 -0.280789 0.047696\n C 6.427323 -1.208421 -0.047844\n H 0.952479 1.722285 -3.148777\n H 0.837814 1.553314 -1.381685\n H 0.766417 0.125106 -2.425961\n H 3.136007 1.838321 -2.299776\n H 2.705153 -0.823209 -1.195086\n H 2.864881 0.608281 -0.178406\n H 5.045536 -0.407430 -2.096584\n H 5.118794 1.864116 0.029851\n H 6.505442 1.228319 -0.989144\n H 7.101270 -1.059464 0.799114\n H 7.008967 -1.095045 -0.976846\n H 6.046446 -2.231403 -0.003799"
  },
  {
    "path": "test/qm7/2661.xyz",
    "content": "19\ncharge = 0\n C 1.589933 0.945624 1.299045\n N 2.894566 0.420452 1.632389\n C 3.717054 0.150681 0.472736\n C 5.056640 -0.410998 0.870506\n C 6.147105 -0.552152 -0.205221\n N 7.134287 -0.078793 0.777408\n C 6.058404 0.497303 1.602568\n H 0.997936 1.073683 2.207388\n H 1.017119 0.314030 0.598860\n H 1.700079 1.930552 0.836304\n H 2.796046 -0.425386 2.180554\n H 3.866087 1.097618 -0.061253\n H 3.228979 -0.534853 -0.246864\n H 4.929326 -1.355203 1.409546\n H 5.972546 0.141053 -1.041086\n H 6.343970 -1.548402 -0.610641\n H 7.820535 0.577422 0.428545\n H 5.846676 1.556398 1.401824\n H 6.184413 0.362380 2.679293"
  },
  {
    "path": "test/qm7/2662.xyz",
    "content": "19\ncharge = 0\n C 2.290796 -1.232579 0.359321\n N 2.759521 0.115844 0.140983\n C 3.700650 0.514706 1.159257\n C 3.158226 0.349834 -1.216398\n C 3.462165 1.774712 -1.702776\n N 4.462051 1.199294 -2.617163\n C 4.554690 -0.017120 -1.794857\n H 1.851985 -1.313154 1.357166\n H 3.089666 -1.991718 0.283845\n H 1.517343 -1.480842 -0.370885\n H 3.214512 0.460363 2.136593\n H 4.021365 1.545928 1.007848\n H 4.601941 -0.121376 1.200346\n H 2.389704 -0.083602 -1.860610\n H 3.891083 2.398697 -0.908501\n H 2.651105 2.326761 -2.184599\n H 5.319180 1.727496 -2.711910\n H 5.337366 0.022156 -1.025325\n H 4.655244 -0.948399 -2.358515"
  },
  {
    "path": "test/qm7/2663.xyz",
    "content": "19\ncharge = 0\n C 2.391284 0.590269 -1.106844\n N 3.570527 -0.124980 -0.677638\n C 4.118227 0.365948 0.567385\n C 5.386045 -0.349543 0.921064\n N 6.657640 0.076224 0.325610\n C 6.416404 0.295315 1.752818\n C 7.274086 -0.477348 2.708133\n H 2.054138 0.204954 -2.070922\n H 2.535313 1.680290 -1.201615\n H 1.583558 0.428833 -0.386973\n H 4.281695 -0.098394 -1.397718\n H 3.371343 0.199754 1.353942\n H 4.314868 1.456695 0.551481\n H 5.287173 -1.430731 0.982241\n H 6.523978 0.944916 -0.184168\n H 6.199600 1.319559 2.052139\n H 7.450022 -1.485373 2.328484\n H 6.797166 -0.553386 3.689048\n H 8.245423 0.006587 2.839435"
  },
  {
    "path": "test/qm7/2664.xyz",
    "content": "19\ncharge = 0\n C 1.107601 0.340872 -1.589907\n N 2.532002 0.203657 -1.385018\n C 3.233744 1.469520 -1.328306\n C 4.696578 1.250338 -1.030116\n N 5.019331 0.584807 0.201634\n C 5.602410 0.950072 -2.191434\n C 5.678199 2.276386 -1.490806\n H 0.648274 -0.645845 -1.676659\n H 0.837053 0.926797 -2.484296\n H 0.659943 0.838255 -0.724841\n H 2.935653 -0.363528 -2.121185\n H 2.785045 2.065608 -0.523049\n H 3.126392 2.061541 -2.255341\n H 4.425148 -0.232856 0.293778\n H 4.804543 1.190166 0.986823\n H 5.176176 0.928945 -3.188068\n H 6.403670 0.245634 -2.012158\n H 5.303141 3.151016 -2.008892\n H 6.533597 2.450503 -0.850760"
  },
  {
    "path": "test/qm7/2665.xyz",
    "content": "20\ncharge = 0\n C 1.364768 -0.253446 -0.852048\n N 2.664531 -0.018354 -0.265558\n C 2.919785 1.378112 0.014100\n C 4.309913 1.585261 0.587241\n C 4.599613 3.023460 0.914666\n C 4.168758 3.592097 2.232930\n C 5.624453 3.370087 1.948664\n H 1.253342 -1.311524 -1.097614\n H 1.170323 0.335549 -1.764749\n H 0.585609 0.000192 -0.127396\n H 3.387059 -0.376242 -0.878570\n H 2.173952 1.720849 0.740864\n H 2.792585 2.018098 -0.879808\n H 5.055659 1.214941 -0.128654\n H 4.414902 0.971712 1.488381\n H 4.538462 3.702798 0.068879\n H 3.684735 2.920055 2.932528\n H 3.802002 4.610490 2.265357\n H 6.118549 2.550916 2.458060\n H 6.252198 4.237149 1.784626"
  },
  {
    "path": "test/qm7/2666.xyz",
    "content": "20\ncharge = 0\n C 2.766303 -0.715588 1.397134\n N 2.584591 -0.248177 0.043211\n C 1.197880 -0.320091 -0.348333\n C 3.121597 1.079722 -0.172098\n C 4.616042 1.159791 -0.033490\n C 5.257967 2.506336 0.098368\n C 5.253388 1.565081 1.261916\n H 2.381848 -1.734170 1.486875\n H 2.238480 -0.086602 2.139378\n H 3.824962 -0.727463 1.656014\n H 0.835600 -1.345483 -0.243561\n H 1.088713 -0.026673 -1.395077\n H 0.543358 0.333295 0.258962\n H 2.658460 1.822364 0.511014\n H 2.844164 1.379967 -1.188576\n H 5.152496 0.425870 -0.626530\n H 4.604238 3.369794 0.146968\n H 6.192766 2.682291 -0.418598\n H 4.595023 1.795300 2.091805\n H 6.186803 1.095147 1.546809"
  },
  {
    "path": "test/qm7/2667.xyz",
    "content": "20\ncharge = 0\n C 1.149338 -0.742153 0.232159\n N 2.531689 -0.709752 0.656153\n C 3.077983 0.622619 0.858358\n C 2.480296 1.273991 2.095771\n C 4.575393 0.519923 0.971378\n C 5.411573 0.442931 -0.271105\n C 5.436841 1.676822 0.581889\n H 0.875719 -1.764394 -0.035955\n H 0.933360 -0.090570 -0.632318\n H 0.490399 -0.436707 1.048011\n H 3.107626 -1.187913 -0.025277\n H 2.857819 1.275923 -0.010443\n H 2.670636 0.652752 2.974531\n H 1.400943 1.409619 2.002779\n H 2.926730 2.257272 2.258266\n H 4.912260 -0.074421 1.815853\n H 4.900872 0.509136 -1.225665\n H 6.282971 -0.199896 -0.272392\n H 4.945187 2.562325 0.195719\n H 6.325167 1.878295 1.167196"
  },
  {
    "path": "test/qm7/2668.xyz",
    "content": "19\ncharge = 0\n C 2.244194 0.463718 -0.902989\n N 2.945399 -0.154027 0.200159\n C 3.375636 0.794912 1.203665\n C 4.126323 0.104992 2.328920\n C 4.590428 1.058727 3.391856\n C 3.737269 1.346729 4.560255\n N 4.964311 0.565810 4.712295\n H 1.999346 -0.288982 -1.654916\n H 2.807376 1.274352 -1.395704\n H 1.302680 0.889668 -0.544619\n H 3.748393 -0.664464 -0.147160\n H 2.483679 1.285534 1.610230\n H 4.004597 1.601484 0.782282\n H 4.994985 -0.422890 1.913386\n H 3.477190 -0.657495 2.773949\n H 5.242808 1.854989 3.039767\n H 2.783324 0.830234 4.619640\n H 3.755119 2.325144 5.027948\n H 4.737553 -0.421025 4.785546"
  },
  {
    "path": "test/qm7/2669.xyz",
    "content": "19\ncharge = 0\n C 3.883856 -1.706087 0.044817\n N 3.984357 -0.500443 -0.744872\n C 2.953003 -0.458486 -1.754484\n C 3.957462 0.701337 0.066203\n C 5.113920 0.826495 1.018525\n C 6.408440 1.326541 0.527356\n N 5.581916 2.154809 1.403873\n H 3.910788 -2.575867 -0.614943\n H 2.949108 -1.754954 0.634550\n H 4.726544 -1.786409 0.732555\n H 3.025325 -1.341453 -2.393344\n H 3.080908 0.425960 -2.383169\n H 1.932646 -0.429796 -1.328509\n H 3.008557 0.779077 0.634801\n H 3.985906 1.559475 -0.615830\n H 5.120249 0.128636 1.850783\n H 6.470725 1.580025 -0.526581\n H 7.334490 0.974591 0.968294\n H 5.100810 2.864268 0.859787"
  },
  {
    "path": "test/qm7/2670.xyz",
    "content": "19\ncharge = 0\n C 1.459361 -0.515851 0.569548\n N 2.879938 -0.247287 0.685074\n C 3.287042 1.095306 0.298177\n C 2.475547 2.161526 1.017314\n C 4.759531 1.316640 0.595185\n C 5.340868 0.968968 1.902616\n N 5.731892 0.236197 0.695868\n H 1.287963 -1.584161 0.713009\n H 1.028773 -0.227492 -0.403531\n H 0.905272 0.009129 1.349105\n H 3.364220 -0.904570 0.086119\n H 3.144001 1.246505 -0.788139\n H 2.507244 1.999255 2.097497\n H 1.432764 2.173612 0.695258\n H 2.895677 3.147840 0.809015\n H 5.159012 2.192437 0.089110\n H 4.691954 0.457817 2.606065\n H 6.115608 1.589751 2.339339\n H 5.259123 -0.661521 0.711491"
  },
  {
    "path": "test/qm7/2671.xyz",
    "content": "22\ncharge = 0\n C 2.908658 1.345994 -0.126357\n N 2.466772 -0.021410 0.027688\n C 1.034574 -0.049778 0.219499\n C 2.986649 -0.969135 -0.979947\n C 2.559170 -2.385258 -0.593932\n C 2.499665 -0.667909 -2.402841\n C 4.514687 -0.928850 -0.954845\n H 2.568988 1.922998 0.737355\n H 2.512823 1.846563 -1.027713\n H 3.995669 1.409737 -0.150724\n H 0.782177 0.592166 1.067151\n H 0.687770 -1.053919 0.459660\n H 0.458325 0.316480 -0.648539\n H 1.489676 -2.551208 -0.734394\n H 2.807857 -2.585434 0.450938\n H 3.082039 -3.111817 -1.219213\n H 1.410749 -0.721911 -2.474914\n H 2.911367 -1.395297 -3.106956\n H 2.815490 0.324197 -2.734240\n H 4.880746 -1.041651 0.068359\n H 4.914485 -0.000495 -1.366433\n H 4.915265 -1.746463 -1.557592"
  },
  {
    "path": "test/qm7/2672.xyz",
    "content": "20\ncharge = 0\n C 1.720815 0.568869 -0.362244\n N 3.158604 0.578096 -0.479903\n C 3.690511 1.908425 -0.297641\n C 3.773210 -0.378704 0.421096\n C 5.224969 -0.627830 0.118329\n C 5.540237 -1.063242 -1.276333\n C 6.155053 -0.493632 1.058181\n H 1.284916 1.253112 -1.094035\n H 1.367958 0.876505 0.639802\n H 1.335396 -0.433284 -0.563694\n H 3.263605 2.582708 -1.043521\n H 4.774984 1.901209 -0.421474\n H 3.468472 2.320610 0.704384\n H 3.230611 -1.325433 0.305975\n H 3.664984 -0.073493 1.478545\n H 5.015650 -1.994235 -1.517075\n H 6.610303 -1.222702 -1.414423\n H 5.192056 -0.320503 -1.998625\n H 5.900095 -0.170824 2.062098\n H 7.199241 -0.708772 0.857947"
  },
  {
    "path": "test/qm7/2673.xyz",
    "content": "20\ncharge = 0\n C 1.077047 0.143754 0.119256\n N 2.519828 0.091796 0.152008\n C 3.027194 0.743118 1.336783\n C 2.994422 -1.269452 0.009825\n C 4.486364 -1.368416 -0.290859\n C 4.916225 -2.780718 -0.510238\n C 5.464852 -3.246795 -1.623458\n H 0.742915 1.183095 0.160255\n H 0.606591 -0.396673 0.961816\n H 0.708656 -0.294703 -0.810862\n H 2.649035 1.766759 1.381688\n H 4.116397 0.795604 1.315395\n H 2.726102 0.227975 2.268750\n H 2.448121 -1.725412 -0.821286\n H 2.758989 -1.874012 0.908859\n H 5.059046 -0.953047 0.546275\n H 4.713846 -0.760451 -1.170808\n H 4.750024 -3.466540 0.319680\n H 5.648658 -2.601016 -2.476918\n H 5.754380 -4.286666 -1.722062"
  },
  {
    "path": "test/qm7/2674.xyz",
    "content": "18\ncharge = 0\n C 0.808499 -0.132166 0.108824\n N 2.220918 0.115557 -0.069022\n C 2.515543 0.427997 -1.448667\n C 2.691972 1.129612 0.849563\n C 4.216394 1.156965 0.964280\n C 4.668691 2.093000 1.978343\n C 5.019381 2.871745 2.822205\n H 0.491951 -0.947248 -0.545931\n H 0.183239 0.749783 -0.121796\n H 0.608420 -0.428975 1.140588\n H 2.155585 -0.378910 -2.090288\n H 3.591243 0.517199 -1.607398\n H 2.039661 1.368503 -1.783037\n H 2.281779 0.907095 1.837700\n H 2.330298 2.137981 0.575370\n H 4.670907 1.430502 0.007521\n H 4.567982 0.148651 1.204636\n H 5.337927 3.559708 3.568901"
  },
  {
    "path": "test/qm7/2675.xyz",
    "content": "18\ncharge = 0\n C 1.086908 -0.056389 -0.231852\n N 2.503108 -0.237046 0.009141\n C 2.935603 0.184199 1.335228\n C 2.402187 -0.765767 2.370464\n C 1.683844 -0.408492 3.424192\n C 4.435700 0.180550 1.372349\n C 5.182324 1.244361 1.628932\n H 0.854158 -0.344719 -1.258553\n H 0.736915 0.977137 -0.073214\n H 0.512664 -0.702913 0.434971\n H 3.041117 0.270393 -0.682007\n H 2.581891 1.200384 1.586581\n H 2.652684 -1.811719 2.204349\n H 1.416163 0.628841 3.601046\n H 1.341275 -1.135887 4.151066\n H 4.903087 -0.778295 1.157739\n H 4.736709 2.211298 1.841711\n H 6.264653 1.187466 1.643639"
  },
  {
    "path": "test/qm7/2676.xyz",
    "content": "16\ncharge = 0\n C 0.958575 0.076495 0.136554\n N 2.364179 0.075791 -0.207509\n C 2.865423 -1.243082 -0.576586\n C 2.418488 -1.599293 -1.971196\n C 1.689422 -2.663980 -2.264601\n C 4.324173 -1.254726 -0.497228\n C 5.522117 -1.264380 -0.427041\n H 0.662382 1.082519 0.437834\n H 0.698466 -0.621487 0.949603\n H 0.364347 -0.197615 -0.737779\n H 2.920345 0.439815 0.554693\n H 2.491361 -2.028360 0.106640\n H 2.733053 -0.901142 -2.741850\n H 1.370130 -3.360891 -1.495574\n H 1.390125 -2.882714 -3.282928\n H 6.584815 -1.276069 -0.369262"
  },
  {
    "path": "test/qm7/2677.xyz",
    "content": "20\ncharge = 0\n C 3.188736 -0.488564 1.092488\n N 2.927575 0.306231 -0.088211\n C 3.285075 1.726635 -0.015789\n C 2.815337 2.355275 -1.328754\n C 2.632803 2.460561 1.155454\n C 4.791116 1.802786 0.016263\n C 5.545109 2.480143 0.869710\n H 2.958611 -1.534060 0.875900\n H 2.618917 -0.195839 1.987271\n H 4.250473 -0.430183 1.342940\n H 1.954542 0.225004 -0.356823\n H 1.727148 2.274595 -1.419611\n H 3.268006 1.842550 -2.179517\n H 3.082433 3.412460 -1.370926\n H 1.545998 2.354072 1.099234\n H 2.864623 3.527693 1.133551\n H 2.962571 2.066116 2.118433\n H 5.265482 1.225898 -0.775594\n H 5.124226 3.061856 1.682482\n H 6.625628 2.478071 0.782099"
  },
  {
    "path": "test/qm7/2678.xyz",
    "content": "18\ncharge = 0\n C 2.814752 1.420198 -0.275593\n N 2.489696 0.030699 -0.035778\n C 2.980663 -0.939945 -1.014955\n C 2.505882 -2.319736 -0.555115\n C 2.489181 -0.678862 -2.448197\n C 4.449519 -0.917884 -1.009009\n C 5.649715 -0.919344 -1.034102\n H 2.432637 2.018596 0.553788\n H 2.412508 1.840355 -1.209573\n H 3.900386 1.537693 -0.294236\n H 1.488058 -0.089265 0.052866\n H 1.412195 -2.354309 -0.563814\n H 2.855069 -2.517330 0.458343\n H 2.878170 -3.099596 -1.220263\n H 1.395837 -0.703988 -2.471046\n H 2.866816 -1.441554 -3.131701\n H 2.824697 0.292587 -2.812999\n H 6.713919 -0.920487 -1.046743"
  },
  {
    "path": "test/qm7/2679.xyz",
    "content": "20\ncharge = 0\n C 1.234750 0.408375 -0.147778\n N 2.578650 0.443303 -0.683712\n C 2.975305 -0.754750 -1.414772\n C 2.191783 -0.872822 -2.717146\n C 4.444116 -0.680167 -1.691582\n C 5.341783 -1.557610 -1.260342\n C 6.804703 -1.499548 -1.538904\n H 1.089811 1.262179 0.516778\n H 1.004535 -0.510429 0.418508\n H 0.498312 0.496649 -0.949382\n H 3.238333 0.585530 0.070449\n H 2.784125 -1.666751 -0.818337\n H 2.352616 0.014754 -3.334203\n H 1.119680 -0.971942 -2.534879\n H 2.518676 -1.752173 -3.275076\n H 4.763978 0.172395 -2.290539\n H 4.996736 -2.397549 -0.657539\n H 7.062529 -0.626163 -2.140895\n H 7.139927 -2.393882 -2.074086\n H 7.382041 -1.457588 -0.609773"
  },
  {
    "path": "test/qm7/2680.xyz",
    "content": "22\ncharge = 0\n C 1.359161 -0.695526 0.290821\n N 2.790899 -0.620544 0.486611\n C 3.218666 0.367160 1.464646\n C 2.711664 0.001369 2.851438\n C 4.746699 0.531160 1.437123\n C 5.499909 -0.736629 1.820202\n C 5.235138 1.063827 0.094514\n H 1.145069 -1.321421 -0.577719\n H 0.880433 0.286521 0.132312\n H 0.876580 -1.163419 1.151430\n H 3.229012 -0.410463 -0.400373\n H 2.797306 1.362628 1.216953\n H 2.984375 -1.024710 3.107570\n H 1.625374 0.086095 2.917353\n H 3.137025 0.673735 3.600576\n H 4.968648 1.299351 2.188589\n H 5.254725 -1.554836 1.139609\n H 5.259265 -1.062982 2.833783\n H 6.578972 -0.567037 1.775358\n H 5.164570 0.309108 -0.695303\n H 6.287058 1.353567 0.154120\n H 4.664751 1.942342 -0.221313"
  },
  {
    "path": "test/qm7/2681.xyz",
    "content": "20\ncharge = 0\n C 1.686809 -0.360825 -0.179923\n N 2.912486 -0.865036 0.402115\n C 3.658964 0.114180 1.185428\n C 2.873162 0.528266 2.424279\n C 5.003517 -0.475405 1.543448\n C 5.011535 -1.679596 2.432051\n C 6.121645 0.061892 1.065175\n H 1.293020 -1.097491 -0.882602\n H 1.809626 0.595049 -0.717480\n H 0.927736 -0.213083 0.590970\n H 3.518271 -1.200172 -0.336983\n H 3.849891 1.027622 0.593191\n H 2.567262 -0.347691 3.000243\n H 1.974571 1.085905 2.153950\n H 3.483796 1.173139 3.059501\n H 4.337106 -2.447666 2.045506\n H 4.659094 -1.427900 3.437111\n H 6.015340 -2.096680 2.521464\n H 6.098705 0.936102 0.422764\n H 7.096674 -0.349289 1.304712"
  },
  {
    "path": "test/qm7/2682.xyz",
    "content": "18\ncharge = 0\n C 2.632523 -1.121602 0.819604\n N 2.288852 0.026002 0.006060\n C 2.865263 0.004266 -1.331048\n C 2.341173 1.189048 -2.132228\n C 4.336020 -0.029597 -1.342346\n C 5.539641 -0.041565 -1.318630\n C 6.990844 -0.059310 -1.300147\n H 2.185620 -1.008444 1.809118\n H 3.714591 -1.279609 0.939063\n H 2.210205 -2.024345 0.368931\n H 2.584981 0.876726 0.471085\n H 2.507680 -0.917700 -1.807771\n H 2.666130 2.128758 -1.678247\n H 1.250505 1.167160 -2.146874\n H 2.718688 1.163266 -3.155324\n H 7.401951 0.688989 -1.982524\n H 7.376217 -1.036515 -1.602139\n H 7.373425 0.155982 -0.299182"
  },
  {
    "path": "test/qm7/2683.xyz",
    "content": "20\ncharge = 0\n C 1.256630 -0.821556 0.524637\n N 2.552214 -0.798884 1.168427\n C 2.970576 0.506519 1.652835\n C 2.110434 0.948294 2.824340\n C 4.446159 0.423788 2.048019\n C 5.055461 1.743635 2.381407\n C 5.645824 2.046431 3.529208\n H 1.101839 -1.796514 0.058587\n H 1.130973 -0.046153 -0.250474\n H 0.460373 -0.686791 1.259672\n H 3.250733 -1.145695 0.522959\n H 2.877150 1.270608 0.855618\n H 2.143984 0.194393 3.615546\n H 1.068778 1.090223 2.530943\n H 2.474140 1.894364 3.229543\n H 4.998114 -0.011007 1.202696\n H 4.553038 -0.270255 2.887446\n H 5.003842 2.503527 1.602335\n H 5.719846 1.322945 4.335453\n H 6.079302 3.024418 3.704312"
  },
  {
    "path": "test/qm7/2684.xyz",
    "content": "18\ncharge = 0\n C 2.881860 0.531978 1.030017\n N 2.505625 0.032959 -0.271911\n C 2.958654 -1.299543 -0.609230\n C 2.316013 -1.733194 -1.912494\n C 4.498721 -1.428980 -0.681709\n C 4.960302 -2.795471 -0.840332\n C 5.315321 -3.936429 -0.963928\n H 2.414161 1.505124 1.193327\n H 3.963915 0.650439 1.198261\n H 2.501790 -0.146148 1.799335\n H 2.757559 0.687890 -1.001970\n H 2.615177 -1.964001 0.192862\n H 2.612589 -1.062681 -2.726581\n H 1.229212 -1.700117 -1.826862\n H 2.623660 -2.744109 -2.183854\n H 4.943512 -1.013694 0.227811\n H 4.864253 -0.820752 -1.518621\n H 5.637066 -4.944670 -1.074721"
  },
  {
    "path": "test/qm7/2685.xyz",
    "content": "14\ncharge = 0\n C 2.736860 0.041639 1.357404\n N 2.392998 -0.004983 -0.049273\n C 2.981452 -1.131443 -0.758968\n C 2.505570 -1.163919 -2.142682\n C 2.118227 -1.185476 -3.276629\n C 4.454896 -1.169539 -0.724110\n C 5.652930 -1.163089 -0.654078\n H 2.265791 0.917495 1.805788\n H 3.816872 0.081999 1.558051\n H 2.332584 -0.842815 1.857713\n H 2.665548 0.852591 -0.513889\n H 2.619576 -2.042417 -0.261700\n H 1.771518 -1.205578 -4.282738\n H 6.716390 -1.164205 -0.605398"
  },
  {
    "path": "test/qm7/2686.xyz",
    "content": "20\ncharge = 0\n C 0.863558 -1.318997 -0.507508\n N 2.306147 -1.276402 -0.578190\n C 2.799221 -0.367128 -1.597558\n C 4.290707 -0.361635 -1.621730\n C 5.102206 -0.580459 -2.657989\n C 4.653727 -0.879652 -4.054699\n C 6.589457 -0.523941 -2.486007\n H 0.550152 -2.057648 0.232939\n H 0.371896 -1.560402 -1.465584\n H 0.485207 -0.345393 -0.182311\n H 2.676217 -2.202366 -0.753514\n H 2.441947 0.637508 -1.332009\n H 2.380487 -0.582875 -2.593788\n H 4.745743 -0.160524 -0.653741\n H 3.574994 -0.995846 -4.146790\n H 5.129689 -1.796308 -4.418804\n H 4.964484 -0.079588 -4.735497\n H 6.869656 -0.302174 -1.455459\n H 7.028654 0.242814 -3.133865\n H 7.052550 -1.474484 -2.772897"
  },
  {
    "path": "test/qm7/2687.xyz",
    "content": "18\ncharge = 0\n C 1.807761 0.102133 0.980552\n N 3.145368 0.059251 0.433667\n C 3.194726 0.386884 -0.977858\n C 4.594435 0.361868 -1.485815\n C 5.008739 -0.351462 -2.535097\n C 6.370584 -0.357689 -3.026885\n C 6.786011 -1.062683 -4.078909\n H 1.827210 -0.204234 2.028137\n H 1.082510 -0.535741 0.447699\n H 1.431365 1.128473 0.943924\n H 3.553179 -0.856173 0.577737\n H 2.788951 1.402184 -1.087704\n H 2.560263 -0.269104 -1.600222\n H 5.308233 0.972846 -0.936382\n H 4.291959 -0.971148 -3.072468\n H 7.082305 0.261688 -2.484933\n H 6.102355 -1.689065 -4.643162\n H 7.817025 -1.035825 -4.409401"
  },
  {
    "path": "test/qm7/2688.xyz",
    "content": "16\ncharge = 0\n C 1.024204 0.033101 -0.139448\n N 2.468464 0.085389 -0.088640\n C 2.978292 0.507513 1.199714\n C 4.467008 0.493302 1.214680\n C 5.216941 1.540464 1.565821\n C 6.633650 1.534129 1.597142\n C 7.836284 1.563441 1.633404\n H 0.700929 -0.237952 -1.146060\n H 0.529863 0.978559 0.139492\n H 0.662953 -0.741401 0.543049\n H 2.822418 0.702927 -0.808532\n H 2.608624 -0.209416 1.945809\n H 2.610440 1.500361 1.514497\n H 4.943746 -0.434092 0.909689\n H 4.733099 2.471010 1.856502\n H 8.899873 1.578694 1.662982"
  },
  {
    "path": "test/qm7/2689.xyz",
    "content": "18\ncharge = 0\n C 1.174654 0.568354 0.077839\n N 2.508052 0.249536 -0.376172\n C 3.530844 0.605309 0.590745\n C 4.913180 0.456413 0.021186\n C 5.716538 -0.538791 0.403898\n C 5.376374 1.422487 -0.971685\n C 4.734092 2.524729 -1.357379\n H 0.450933 0.330421 -0.704009\n H 1.038378 1.625143 0.366920\n H 0.928083 -0.042419 0.951516\n H 2.699510 0.705161 -1.258766\n H 3.426941 -0.054926 1.457252\n H 3.405024 1.637554 0.969381\n H 5.403356 -1.268077 1.141832\n H 6.712141 -0.650290 -0.012366\n H 6.345161 1.202731 -1.414672\n H 3.772035 2.809353 -0.944853\n H 5.163295 3.192212 -2.094535"
  },
  {
    "path": "test/qm7/2690.xyz",
    "content": "16\ncharge = 0\n C 1.564873 -0.018339 0.074795\n N 3.008945 0.013989 0.150640\n C 3.602843 0.897475 -0.819650\n C 5.097795 1.027144 -0.668172\n C 5.777658 0.536386 0.369791\n C 5.753762 1.728400 -1.720966\n C 6.263750 2.329833 -2.629789\n H 1.176364 -0.747672 0.787833\n H 1.171739 -0.269539 -0.924238\n H 1.162467 0.960016 0.351211\n H 3.383288 -0.919327 0.029075\n H 3.159677 1.893843 -0.696543\n H 3.388362 0.608635 -1.864095\n H 5.258228 0.029001 1.172750\n H 6.851588 0.653572 0.436651\n H 6.729552 2.860273 -3.426172"
  },
  {
    "path": "test/qm7/2691.xyz",
    "content": "20\ncharge = 0\n C 1.529754 1.558960 0.123168\n N 2.971578 1.466666 0.164930\n C 3.459172 0.678556 1.282880\n C 4.957694 0.560094 1.265050\n C 5.520270 -0.168889 0.085811\n C 5.673501 1.086051 2.260559\n C 7.153325 1.068902 2.439970\n H 1.223721 2.212189 -0.696456\n H 1.075814 1.938203 1.054565\n H 1.105737 0.568919 -0.068020\n H 3.377741 2.393129 0.216939\n H 3.014074 -0.321669 1.189486\n H 3.132433 1.077343 2.258618\n H 5.245663 -1.229103 0.128151\n H 6.605679 -0.106711 0.020917\n H 5.090032 0.229130 -0.836204\n H 5.119068 1.585235 3.054451\n H 7.675665 0.569754 1.624214\n H 7.424203 0.559268 3.370644\n H 7.547765 2.087274 2.518906"
  },
  {
    "path": "test/qm7/2692.xyz",
    "content": "22\ncharge = 0\n C 1.219822 -0.052190 -0.303759\n N 2.655360 0.101071 -0.224674\n C 3.066695 1.041079 0.795503\n C 4.585308 1.114321 0.992596\n C 5.118868 -0.238433 1.455366\n C 5.271270 1.522265 -0.310160\n C 4.867920 2.169185 2.058716\n H 0.962902 -0.719610 -1.129022\n H 0.673417 0.896048 -0.445214\n H 0.848918 -0.509165 0.618116\n H 3.010211 0.399721 -1.124006\n H 2.610382 0.721110 1.740333\n H 2.687046 2.062507 0.600832\n H 4.864818 -1.020884 0.738385\n H 4.688316 -0.515878 2.422032\n H 6.206204 -0.208353 1.570148\n H 5.163695 0.755298 -1.081932\n H 6.343100 1.667280 -0.149750\n H 4.863275 2.461780 -0.696441\n H 4.373720 1.917568 3.001714\n H 4.514018 3.155964 1.745908\n H 5.940925 2.244826 2.254610"
  },
  {
    "path": "test/qm7/2693.xyz",
    "content": "20\ncharge = 0\n C 1.290877 0.180776 -0.378505\n N 2.718054 0.127850 -0.149929\n C 3.204472 1.245967 0.627851\n C 4.694469 1.133999 0.951660\n C 5.552211 1.097414 -0.311828\n C 5.107246 2.275793 1.826904\n C 5.562123 2.165162 3.066915\n H 0.987508 -0.650722 -1.017899\n H 0.944913 1.118619 -0.845299\n H 0.763364 0.074539 0.573565\n H 3.198990 0.094740 -1.039361\n H 2.644852 1.266249 1.569080\n H 3.016245 2.220321 0.135729\n H 4.841631 0.198730 1.502771\n H 5.388390 1.991697 -0.922037\n H 5.330488 0.219306 -0.923227\n H 6.613154 1.057551 -0.057167\n H 5.018970 3.267813 1.383209\n H 5.668178 1.196543 3.546358\n H 5.846363 3.034963 3.648109"
  },
  {
    "path": "test/qm7/2694.xyz",
    "content": "18\ncharge = 0\n C 0.872570 -0.023870 -0.070596\n N 2.316798 0.034990 0.004097\n C 2.891581 -1.111759 0.670152\n C 4.421700 -1.107289 0.587357\n C 5.044700 0.107102 1.277060\n C 4.949447 -2.346062 1.144841\n C 5.374079 -3.363244 1.621944\n H 0.490141 0.889752 -0.529832\n H 0.377040 -0.152661 0.905943\n H 0.573364 -0.862765 -0.704833\n H 2.592306 0.882797 0.482611\n H 2.520201 -2.012044 0.171602\n H 2.592958 -1.195772 1.730548\n H 4.684391 -1.072718 -0.476719\n H 4.746858 0.148473 2.327862\n H 4.737903 1.032212 0.784501\n H 6.133521 0.056149 1.237578\n H 5.754240 -4.266092 2.037604"
  },
  {
    "path": "test/qm7/2695.xyz",
    "content": "16\ncharge = 0\n C 1.011396 -0.008365 0.008773\n N 2.452650 0.093307 0.053653\n C 3.015445 0.501196 -1.220050\n C 4.468105 0.467840 -1.215845\n C 5.672796 0.419934 -1.208567\n C 7.088958 0.373540 -1.242097\n C 7.870147 0.260413 -0.168075\n H 0.640090 -0.370815 0.968674\n H 0.630875 -0.674160 -0.784308\n H 0.579780 0.982780 -0.158398\n H 2.863064 -0.788818 0.331815\n H 2.680827 1.525121 -1.430766\n H 2.652888 -0.114583 -2.064580\n H 7.542617 0.434402 -2.228663\n H 7.454141 0.198648 0.830376\n H 8.947811 0.227270 -0.268992"
  },
  {
    "path": "test/qm7/2696.xyz",
    "content": "14\ncharge = 0\n C 0.948956 -0.086963 -0.104222\n N 2.391078 -0.062315 0.001055\n C 2.930990 1.274328 -0.157418\n C 4.382159 1.280004 -0.171991\n C 5.589131 1.282705 -0.208881\n C 6.952056 1.287890 -0.244642\n C 8.157130 1.292745 -0.279102\n H 0.596772 -1.117065 -0.033320\n H 0.558034 0.350308 -1.038112\n H 0.511546 0.469031 0.729862\n H 2.808911 -0.676871 -0.685709\n H 2.582033 1.889664 0.681546\n H 2.573803 1.780127 -1.074331\n H 9.220870 1.296701 -0.306887"
  },
  {
    "path": "test/qm7/2697.xyz",
    "content": "20\ncharge = 0\n C 1.071728 -0.080654 -0.038537\n N 2.507883 0.056015 0.050921\n C 2.961583 1.420365 -0.110008\n C 4.479942 1.509124 -0.043456\n C 4.978721 2.914244 -0.100073\n C 5.781170 3.407194 -1.035951\n C 6.277608 4.811451 -1.089859\n H 0.794131 -1.134437 0.030447\n H 0.636683 0.331184 -0.965084\n H 0.602626 0.438855 0.802006\n H 2.951902 -0.530449 -0.645355\n H 2.527479 2.017413 0.701276\n H 2.611018 1.880027 -1.051940\n H 4.918810 0.930936 -0.864818\n H 4.800796 1.030268 0.889182\n H 4.641246 3.576287 0.698154\n H 6.116826 2.743798 -1.832842\n H 5.891972 5.402808 -0.256923\n H 5.979513 5.301352 -2.022487\n H 7.371353 4.846520 -1.054762"
  },
  {
    "path": "test/qm7/2698.xyz",
    "content": "22\ncharge = 0\n C 1.411933 -0.098392 -0.276910\n N 2.789181 0.034868 0.139186\n C 3.026224 1.197456 0.967642\n C 4.492947 1.318087 1.337251\n C 4.853391 2.566525 2.138533\n C 4.151732 2.608970 3.490183\n C 6.362304 2.662490 2.318340\n H 1.306782 -0.954956 -0.945923\n H 1.008666 0.791814 -0.789670\n H 0.781889 -0.284938 0.597632\n H 3.392355 0.071677 -0.673514\n H 2.416723 1.086979 1.871202\n H 2.691703 2.135537 0.483571\n H 5.085492 1.315829 0.412876\n H 4.793025 0.423082 1.894853\n H 4.526604 3.441742 1.560448\n H 4.418199 1.732995 4.090809\n H 3.064552 2.626405 3.389961\n H 4.444444 3.498408 4.054280\n H 6.738943 1.808637 2.890697\n H 6.641020 3.571433 2.857773\n H 6.879969 2.670654 1.355468"
  },
  {
    "path": "test/qm7/2699.xyz",
    "content": "20\ncharge = 0\n C 1.610484 -0.171224 -0.186610\n N 2.944517 0.368285 -0.048318\n C 2.963090 1.708613 0.495681\n C 4.389407 2.235144 0.588621\n C 4.491515 3.626588 1.143457\n C 4.048311 3.820969 2.560562\n C 4.964113 4.633131 0.414327\n H 1.655685 -1.155470 -0.657047\n H 0.927674 0.463172 -0.776787\n H 1.164062 -0.300140 0.803636\n H 3.411450 0.363285 -0.947132\n H 2.513372 1.666378 1.493780\n H 2.351352 2.417483 -0.091983\n H 4.842817 2.212378 -0.407973\n H 4.962821 1.541979 1.215795\n H 4.579280 3.137123 3.231176\n H 2.981220 3.608898 2.678458\n H 4.227614 4.842547 2.897779\n H 5.289122 4.485709 -0.610110\n H 5.046693 5.636573 0.818119"
  },
  {
    "path": "test/qm7/2700.xyz",
    "content": "18\ncharge = 0\n C 1.303428 0.420179 -0.116864\n N 2.715616 0.163907 0.058652\n C 2.987580 -0.904115 0.994224\n C 4.489055 -1.148502 1.105637\n C 4.819967 -2.228357 2.020995\n C 5.074305 -3.125938 2.779880\n C 5.388889 -4.209323 3.693028\n H 1.162473 1.270608 -0.786807\n H 0.763079 0.626881 0.822209\n H 0.830292 -0.448513 -0.583280\n H 3.180792 1.009745 0.365868\n H 2.504555 -1.814594 0.625089\n H 2.573919 -0.717207 2.000279\n H 4.982548 -0.227206 1.439819\n H 4.883359 -1.364275 0.107553\n H 5.836003 -3.830156 4.615540\n H 6.095585 -4.910732 3.242124\n H 4.489554 -4.768791 3.962944"
  },
  {
    "path": "test/qm7/2701.xyz",
    "content": "20\ncharge = 0\n C 0.969797 0.052687 -0.009549\n N 2.412669 0.076587 0.070841\n C 2.915663 1.070764 0.993456\n C 4.431570 1.099902 1.008744\n C 4.992138 2.116571 1.998751\n C 6.483796 2.117058 2.044044\n C 7.256717 3.161398 1.780718\n H 0.651466 -0.671218 -0.762357\n H 0.517198 1.028625 -0.255102\n H 0.555461 -0.267500 0.950842\n H 2.805089 0.241431 -0.848188\n H 2.546066 0.817442 1.995005\n H 2.530492 2.084557 0.772823\n H 4.804339 1.336319 0.004679\n H 4.801370 0.097789 1.248738\n H 4.603066 1.881517 2.998381\n H 4.632684 3.120768 1.750770\n H 6.951699 1.169127 2.307234\n H 6.833184 4.124694 1.512131\n H 8.337627 3.095291 1.826571"
  },
  {
    "path": "test/qm7/2702.xyz",
    "content": "18\ncharge = 0\n C 0.727844 0.158606 0.196411\n N 2.155877 -0.036435 0.079426\n C 2.923594 0.906821 0.864800\n C 4.411566 0.666828 0.702052\n C 5.272151 1.634165 1.516795\n C 5.169166 3.018836 1.083202\n C 5.088363 4.157730 0.710887\n H 0.203596 -0.537801 -0.461051\n H 0.392449 1.181341 -0.044812\n H 0.412830 -0.056202 1.221596\n H 2.430827 0.036787 -0.892780\n H 2.648103 0.768724 1.918002\n H 2.690062 1.957471 0.618784\n H 4.684779 0.753929 -0.355334\n H 4.641442 -0.357531 1.007650\n H 6.321261 1.327574 1.456518\n H 4.995388 1.571081 2.575533\n H 5.017312 5.168578 0.386103"
  },
  {
    "path": "test/qm7/2703.xyz",
    "content": "21\ncharge = 0\n C 2.151160 -0.583323 -0.816326\n N 3.400180 -0.139146 -0.240821\n C 3.287968 1.120434 0.462870\n C 4.628749 1.579991 1.002058\n C 4.541930 2.883324 1.777936\n C 5.882881 3.343696 2.317687\n N 5.748845 4.611303 3.019662\n H 2.308618 -1.504599 -1.380893\n H 1.676237 0.154956 -1.484936\n H 1.438699 -0.805364 -0.016508\n H 4.101712 -0.056320 -0.966632\n H 2.589421 0.977792 1.296706\n H 2.852512 1.918785 -0.167430\n H 5.328701 1.703650 0.165035\n H 5.041590 0.786811 1.634357\n H 3.842821 2.760953 2.615691\n H 4.129547 3.677905 1.147338\n H 6.572252 3.495703 1.480036\n H 6.314530 2.538325 2.934647\n H 5.155548 4.499602 3.833476\n H 6.648098 4.932092 3.355737"
  },
  {
    "path": "test/qm7/2704.xyz",
    "content": "17\ncharge = 0\n C 1.152293 0.158745 -0.108606\n N 2.584682 0.067056 0.040765\n C 3.149767 -1.186490 -0.089218\n C 2.494103 -2.342544 -0.204400\n C 3.366423 1.157008 0.431572\n C 2.786018 2.522133 0.201760\n N 4.532890 1.088696 0.937046\n H 0.842863 -0.326763 -1.038357\n H 0.836486 1.196312 -0.135712\n H 0.635482 -0.336095 0.722025\n H 4.231645 -1.175984 -0.152803\n H 1.416942 -2.425100 -0.148852\n H 3.055351 -3.252487 -0.363819\n H 2.398086 2.639250 -0.812801\n H 3.579501 3.245026 0.373387\n H 1.974269 2.736582 0.901943\n H 4.819711 0.132456 1.128561"
  },
  {
    "path": "test/qm7/2705.xyz",
    "content": "21\ncharge = 0\n C 1.158614 0.028984 -0.120593\n N 2.601450 0.023886 -0.144100\n C 3.090736 -0.284984 -1.466268\n C 3.133627 1.272258 0.370798\n C 4.630059 1.260935 0.634022\n C 5.071601 0.193121 1.617127\n N 6.493930 0.329906 1.906776\n H 0.777454 -0.938965 -0.454596\n H 0.719796 0.808985 -0.771152\n H 0.802166 0.200528 0.897679\n H 2.665040 -1.233100 -1.802227\n H 4.176533 -0.393311 -1.462570\n H 2.826658 0.490087 -2.210611\n H 2.616800 1.479100 1.314174\n H 2.892428 2.113688 -0.308541\n H 4.916818 2.240295 1.029153\n H 5.183392 1.145432 -0.305709\n H 4.785616 -0.794881 1.230723\n H 4.522941 0.328663 2.555878\n H 7.036399 0.172846 1.065094\n H 6.788151 -0.372971 2.573472"
  },
  {
    "path": "test/qm7/2706.xyz",
    "content": "15\ncharge = 0\n C 0.993647 0.054548 -0.015398\n N 2.424424 -0.112890 0.040014\n C 3.064057 -0.763434 -1.072684\n C 3.159359 0.600781 0.913746\n C 4.506121 0.749504 0.907561\n C 5.150981 1.478029 1.928658\n N 5.694092 2.075168 2.755561\n H 0.506131 -0.910328 -0.175546\n H 0.689026 0.732681 -0.822660\n H 0.636430 0.465741 0.928683\n H 2.351300 -1.429452 -1.558513\n H 3.909989 -1.361179 -0.724501\n H 3.432425 -0.043991 -1.815777\n H 2.585274 1.080911 1.699803\n H 5.133842 0.325010 0.134974"
  },
  {
    "path": "test/qm7/2707.xyz",
    "content": "17\ncharge = 0\n C 1.010981 -0.229899 0.034850\n N 2.332553 0.305441 -0.207552\n C 2.354481 1.090596 -1.421451\n C 2.819033 1.034589 0.940808\n C 4.333237 1.245801 0.881287\n C 4.834563 1.875659 2.090699\n N 5.212350 2.372688 3.056088\n H 0.698139 -0.833732 -0.819499\n H 0.250003 0.555132 0.192448\n H 1.024608 -0.873113 0.917093\n H 2.001577 0.480849 -2.255221\n H 3.369133 1.412964 -1.661274\n H 1.713892 1.988850 -1.358634\n H 2.591187 0.451917 1.836425\n H 2.319059 2.012822 1.061090\n H 4.614185 1.874795 0.032979\n H 4.829011 0.280331 0.749163"
  },
  {
    "path": "test/qm7/2708.xyz",
    "content": "17\ncharge = 0\n C 0.704928 0.246714 0.359283\n N 2.091349 0.602993 0.205100\n C 2.892256 -0.243691 -0.648252\n C 3.330111 -1.510391 0.023311\n C 3.055478 -2.725816 -0.426419\n C 2.663683 1.545360 1.010760\n N 3.882081 1.884566 1.148528\n H 0.584652 -0.754225 0.789760\n H 0.189016 0.266480 -0.606599\n H 0.217245 0.963835 1.020063\n H 3.763523 0.330950 -0.980291\n H 2.312609 -0.480853 -1.546219\n H 3.896311 -1.386643 0.943926\n H 2.486214 -2.875767 -1.339352\n H 3.394221 -3.615081 0.092316\n H 1.918729 2.083236 1.602113\n H 4.514287 1.322731 0.581882"
  },
  {
    "path": "test/qm7/2709.xyz",
    "content": "15\ncharge = 0\n C 1.226654 0.204765 -0.219210\n N 2.618371 -0.159855 -0.166441\n C 3.365870 0.227547 1.007838\n C 3.508153 1.674077 1.175954\n C 3.603765 2.863645 1.301145\n C 3.295718 -0.428855 -1.326786\n N 2.856159 -0.515643 -2.514434\n H 0.814181 0.191201 0.790251\n H 0.673403 -0.521554 -0.818828\n H 1.067984 1.204473 -0.642342\n H 4.357905 -0.229178 0.948857\n H 2.882793 -0.188471 1.899033\n H 3.696405 3.918717 1.409551\n H 4.357680 -0.620247 -1.155348\n H 1.864469 -0.293832 -2.578329"
  },
  {
    "path": "test/qm7/2710.xyz",
    "content": "15\ncharge = 0\n C 1.006334 -0.072457 -0.111293\n N 2.439589 -0.184810 -0.018727\n C 3.112586 0.043143 1.130751\n C 4.451579 0.211081 1.232876\n C 5.362166 0.203909 0.038070\n C 5.009635 0.376127 2.521673\n N 5.493372 0.516960 3.562117\n H 0.638735 -0.687608 -0.933798\n H 0.666886 0.958415 -0.268429\n H 0.553941 -0.444337 0.809345\n H 2.958911 -0.111288 -0.877640\n H 2.498922 0.058996 2.025534\n H 5.021787 0.909771 -0.728311\n H 5.418951 -0.788523 -0.423012\n H 6.373786 0.493321 0.318553"
  },
  {
    "path": "test/qm7/2711.xyz",
    "content": "15\ncharge = 0\n C 2.672236 0.013197 1.097867\n N 2.410630 0.133073 -0.323238\n C 2.912414 -0.959188 -1.117006\n C 2.483300 -0.887493 -2.561147\n C 1.552719 -0.067227 -3.020109\n C 4.386959 -1.089359 -1.047737\n N 5.532651 -1.146520 -0.962029\n H 2.273373 0.891088 1.607476\n H 3.737764 -0.082657 1.351258\n H 2.149111 -0.862728 1.490200\n H 2.777143 1.006132 -0.683318\n H 2.512396 -1.890499 -0.690417\n H 2.992548 -1.577624 -3.227107\n H 1.029370 0.617966 -2.364015\n H 1.280817 -0.072760 -4.068658"
  },
  {
    "path": "test/qm7/2712.xyz",
    "content": "21\ncharge = 0\n C 0.902115 0.184392 0.179258\n N 2.286586 -0.044621 -0.172468\n C 2.745423 -1.412453 0.027997\n C 2.057485 -2.361325 -0.942882\n C 4.266155 -1.467145 -0.090143\n C 4.832149 -1.148121 -1.463345\n N 6.289143 -1.187285 -1.416413\n H 0.696456 1.256459 0.166192\n H 0.626517 -0.206807 1.174067\n H 0.238178 -0.279231 -0.553583\n H 2.873049 0.572791 0.375441\n H 2.493614 -1.754568 1.050569\n H 2.182567 -2.020897 -1.973090\n H 0.987206 -2.434689 -0.740800\n H 2.477217 -3.366115 -0.853085\n H 4.614876 -2.459703 0.210271\n H 4.694700 -0.764889 0.639047\n H 4.420286 -0.191227 -1.812475\n H 4.507129 -1.910441 -2.177395\n H 6.638340 -0.454052 -0.809981\n H 6.678008 -1.012183 -2.334581"
  },
  {
    "path": "test/qm7/2713.xyz",
    "content": "15\ncharge = 0\n C 1.045271 0.071995 0.413737\n N 2.438649 0.077399 0.047708\n C 3.024819 -0.827362 -0.779517\n C 2.119836 -1.646219 -1.636773\n C 4.377702 -0.945825 -0.837281\n C 5.028687 -1.823120 -1.723854\n N 5.579341 -2.541751 -2.443396\n H 0.823168 0.993916 0.951046\n H 0.771069 -0.773130 1.057692\n H 0.408942 0.049264 -0.471729\n H 3.058308 0.556811 0.679003\n H 1.504198 -1.003304 -2.271754\n H 1.443356 -2.249984 -1.025864\n H 2.698853 -2.311436 -2.273613\n H 5.011481 -0.343753 -0.194698"
  },
  {
    "path": "test/qm7/2714.xyz",
    "content": "21\ncharge = 0\n C 1.022473 -0.025725 -0.034673\n N 2.435429 -0.090752 0.270240\n C 2.856323 -1.067063 1.278949\n C 2.380532 -0.696674 2.685596\n C 2.362483 -2.455952 0.901624\n C 4.391250 -1.078574 1.244555\n N 4.945949 0.264313 1.353530\n H 0.844819 0.829382 -0.690165\n H 0.360785 0.082668 0.839252\n H 0.707284 -0.917844 -0.580450\n H 2.752858 0.817641 0.587859\n H 1.294912 -0.577646 2.721359\n H 2.846371 0.240183 3.000404\n H 2.648901 -1.471643 3.409454\n H 1.281199 -2.549058 1.023668\n H 2.829685 -3.207437 1.543107\n H 2.613901 -2.684758 -0.137029\n H 4.706269 -1.591677 0.325899\n H 4.748928 -1.673693 2.090012\n H 5.042339 0.678548 0.435788\n H 5.865811 0.247161 1.770232"
  },
  {
    "path": "test/qm7/2715.xyz",
    "content": "17\ncharge = 0\n C 2.898759 0.421862 -1.280973\n N 2.576879 0.010378 0.069770\n C 3.032207 -1.310628 0.483215\n C 2.560077 -1.539612 1.919190\n C 2.564032 -2.464557 -0.416219\n C 4.507598 -1.298038 0.479546\n N 5.656887 -1.320043 0.470841\n H 2.557084 1.448196 -1.424091\n H 2.457150 -0.197940 -2.074250\n H 3.983498 0.418120 -1.411876\n H 1.581520 0.074074 0.241883\n H 1.467265 -1.570611 1.936697\n H 2.899804 -0.727980 2.562305\n H 2.935075 -2.486789 2.307582\n H 1.471431 -2.493335 -0.418945\n H 2.935353 -3.421796 -0.046173\n H 2.914241 -2.341340 -1.441332"
  },
  {
    "path": "test/qm7/2716.xyz",
    "content": "21\ncharge = 0\n C 2.747032 1.147470 0.011614\n N 2.581368 -0.260448 -0.270485\n C 3.099152 -1.160611 0.746556\n C 2.463037 -2.529440 0.554849\n C 4.640052 -1.216440 0.762701\n C 5.198667 -1.954895 1.972578\n N 5.114695 -1.725409 -0.520865\n H 2.343168 1.732182 -0.817797\n H 3.785930 1.479500 0.173996\n H 2.174132 1.411415 0.905648\n H 3.039276 -0.494876 -1.145459\n H 2.779420 -0.764455 1.718715\n H 2.705179 -2.932167 -0.432747\n H 1.377856 -2.437667 0.609496\n H 2.787936 -3.247917 1.310775\n H 4.983343 -0.177673 0.822545\n H 4.953274 -3.020200 1.938685\n H 4.801250 -1.550126 2.908243\n H 6.288126 -1.869546 2.008122\n H 5.025056 -2.734402 -0.557580\n H 6.097041 -1.517094 -0.646200"
  },
  {
    "path": "test/qm7/2717.xyz",
    "content": "17\ncharge = 0\n C 1.084716 0.136582 0.050593\n N 2.519151 -0.029786 -0.072611\n C 2.974490 -1.408152 -0.052995\n C 2.458347 -2.178944 -1.254358\n C 4.507328 -1.370247 -0.043432\n C 5.106393 -2.687629 0.078951\n N 5.567326 -3.736140 0.179066\n H 0.859954 1.194770 0.192657\n H 0.642703 -0.424970 0.889809\n H 0.583466 -0.179739 -0.865771\n H 2.973635 0.477884 0.676619\n H 2.644809 -1.934343 0.861269\n H 2.728107 -1.661118 -2.178673\n H 1.373183 -2.283621 -1.223566\n H 2.884445 -3.183783 -1.274755\n H 4.864726 -0.758538 0.791662\n H 4.862240 -0.898126 -0.964464"
  },
  {
    "path": "test/qm7/2718.xyz",
    "content": "13\ncharge = 0\n C 2.665076 1.307429 0.356947\n N 2.302626 -0.071574 0.092051\n C 2.864799 -1.020155 1.028941\n C 2.421199 -2.381338 0.738971\n C 2.062001 -3.497183 0.494032\n C 4.347608 -0.978436 1.091131\n N 5.492486 -0.875106 1.105004\n H 2.199587 1.942186 -0.397432\n H 3.747599 1.497027 0.355660\n H 2.267468 1.605064 1.330845\n H 2.549103 -0.342347 -0.851724\n H 2.509574 -0.746852 2.031862\n H 1.740043 -4.488866 0.277871"
  },
  {
    "path": "test/qm7/2719.xyz",
    "content": "19\ncharge = 0\n C 0.810630 -0.015812 -1.631274\n N 2.255743 -0.044275 -1.612284\n C 2.842015 1.148896 -1.033053\n C 4.330712 1.060089 -1.015702\n C 5.146461 1.954326 -1.561077\n C 6.636147 1.874371 -1.529688\n N 7.175446 1.958972 -2.880928\n H 0.429421 -0.909649 -2.128913\n H 0.384047 0.868152 -2.134908\n H 0.431914 -0.023003 -0.605084\n H 2.614754 -0.166707 -2.551088\n H 2.470315 1.224823 -0.002197\n H 2.531576 2.077397 -1.544319\n H 4.745491 0.184350 -0.518567\n H 4.733272 2.815876 -2.083610\n H 6.936877 0.972333 -0.975206\n H 7.026277 2.733306 -0.970355\n H 6.906663 1.141401 -3.414690\n H 8.186940 1.987865 -2.862338"
  },
  {
    "path": "test/qm7/2720.xyz",
    "content": "15\ncharge = 0\n C 1.390067 -0.051053 0.518194\n N 2.807047 -0.116129 0.229174\n C 3.160452 0.496178 -1.025109\n C 4.628713 0.580416 -1.254460\n C 5.551931 0.294467 -0.336090\n C 6.944224 0.387689 -0.601737\n N 8.078492 0.454031 -0.796235\n H 1.181962 -0.582489 1.448011\n H 0.751238 -0.475763 -0.272861\n H 1.094233 0.991640 0.660589\n H 3.116952 -1.080451 0.233804\n H 2.757516 1.518800 -1.036594\n H 2.701527 0.001800 -1.902319\n H 4.942582 0.900225 -2.243980\n H 5.259853 -0.006060 0.664594"
  },
  {
    "path": "test/qm7/2721.xyz",
    "content": "19\ncharge = 0\n C 1.124127 2.401720 0.518036\n N 2.562572 2.255569 0.529906\n C 3.046187 1.325613 -0.476044\n C 4.544160 1.223512 -0.451841\n C 5.157722 0.120508 -0.037592\n C 5.278284 2.449732 -0.912194\n N 6.705057 2.396574 -0.649190\n H 0.811845 3.055524 1.334713\n H 0.575575 1.448978 0.608924\n H 0.811921 2.871683 -0.418998\n H 2.871536 1.937990 1.440678\n H 2.719984 1.705788 -1.453605\n H 2.609340 0.318373 -0.369742\n H 4.588655 -0.746639 0.280900\n H 6.238774 0.050788 -0.029598\n H 4.768956 3.320422 -0.473012\n H 5.137025 2.535409 -1.997741\n H 6.875988 2.439672 0.348609\n H 7.167182 3.195294 -1.063607"
  },
  {
    "path": "test/qm7/2722.xyz",
    "content": "15\ncharge = 0\n C 1.493329 -0.379548 0.112857\n N 2.929897 -0.429206 0.288085\n C 3.640224 0.399878 -0.649108\n C 5.113116 0.485328 -0.342753\n C 5.684623 0.022820 0.767690\n C 5.907929 1.122266 -1.346810\n N 6.515013 1.642708 -2.176260\n H 1.017277 -1.070501 0.810364\n H 1.156605 -0.630098 -0.905721\n H 1.131902 0.625567 0.345027\n H 3.254859 -1.385349 0.208162\n H 3.222302 1.413331 -0.602112\n H 3.522991 0.082563 -1.700415\n H 5.076364 -0.441880 1.533265\n H 6.750578 0.115623 0.930140"
  },
  {
    "path": "test/qm7/2723.xyz",
    "content": "21\ncharge = 0\n C 0.988583 -0.380129 -2.270625\n N 2.432384 -0.370082 -2.202248\n C 2.948134 -0.930046 -0.969912\n C 4.470677 -0.941739 -0.925526\n C 4.970760 -1.275570 0.470905\n C 5.043947 -1.896706 -1.966907\n N 6.487373 -1.728840 -2.096423\n H 0.656113 0.116757 -3.184335\n H 0.495330 0.108161 -1.412869\n H 0.631188 -1.413168 -2.308610\n H 2.771350 0.579245 -2.302391\n H 2.579585 -1.961527 -0.889255\n H 2.565343 -0.400828 -0.078034\n H 4.816953 0.072170 -1.180456\n H 4.562695 -2.235577 0.804642\n H 4.670221 -0.516261 1.197461\n H 6.058569 -1.353824 0.475885\n H 4.494698 -1.758870 -2.907044\n H 4.855689 -2.923751 -1.631932\n H 6.693534 -0.851134 -2.559292\n H 6.877780 -2.459143 -2.678152"
  },
  {
    "path": "test/qm7/2724.xyz",
    "content": "21\ncharge = 0\n C 1.607282 0.239137 0.789187\n N 2.973542 -0.229708 0.864075\n C 3.943115 0.824305 0.665346\n C 5.387728 0.385925 0.924390\n C 5.752031 -0.812837 0.045769\n C 5.574850 0.030627 2.392094\n N 6.215275 1.557197 0.635462\n H 0.920846 -0.604718 0.884654\n H 1.366453 0.774663 -0.144746\n H 1.408961 0.922574 1.619297\n H 3.114774 -0.959176 0.177207\n H 3.714069 1.638564 1.359544\n H 3.889433 1.261258 -0.350937\n H 5.582688 -0.586342 -1.012235\n H 5.173693 -1.703958 0.305961\n H 6.809027 -1.063488 0.169867\n H 4.879586 -0.756982 2.684438\n H 5.394790 0.908089 3.016732\n H 6.595193 -0.318593 2.579278\n H 6.191565 1.768545 -0.356413\n H 7.182476 1.364318 0.870226"
  },
  {
    "path": "test/qm7/2725.xyz",
    "content": "17\ncharge = 0\n C 1.031090 0.146750 0.256484\n N 2.462920 -0.052057 0.160225\n C 3.160664 0.289617 1.376801\n C 4.627624 -0.151507 1.312896\n C 5.419083 0.541930 0.204784\n C 5.258088 0.079780 2.608497\n N 5.749122 0.276374 3.629699\n H 0.566042 -0.074218 -0.705783\n H 0.739071 1.166314 0.555256\n H 0.614798 -0.546480 0.991993\n H 2.824870 0.494139 -0.610713\n H 2.674614 -0.235744 2.204043\n H 3.120536 1.365490 1.621918\n H 4.638251 -1.232353 1.134579\n H 5.375491 1.627640 0.317674\n H 5.015457 0.269022 -0.771439\n H 6.466880 0.240613 0.227108"
  },
  {
    "path": "test/qm7/2726.xyz",
    "content": "17\ncharge = 0\n C 1.025102 0.152070 0.147594\n N 2.438143 0.435535 0.040909\n C 2.944608 0.220913 -1.302292\n C 4.393413 0.346337 -1.358464\n C 5.593108 0.415608 -1.383083\n C 7.042927 0.549287 -1.413149\n N 7.563061 0.928602 -0.103824\n H 0.704019 0.274528 1.183341\n H 0.742043 -0.860898 -0.185786\n H 0.461269 0.867086 -0.458776\n H 2.966614 -0.133935 0.689389\n H 2.486423 0.965676 -1.964836\n H 2.661017 -0.766837 -1.711127\n H 7.301917 1.253840 -2.219476\n H 7.484654 -0.414258 -1.689761\n H 7.123659 1.787569 0.203724\n H 8.558433 1.103687 -0.167954"
  },
  {
    "path": "test/qm7/2727.xyz",
    "content": "13\ncharge = 0\n C 0.949956 0.051492 -0.019778\n N 2.396547 0.100177 -0.035200\n C 2.930194 0.104794 -1.381079\n C 4.380988 0.094601 -1.389245\n C 5.585465 0.062195 -1.396536\n C 6.952171 0.030996 -1.406164\n N 8.106960 0.001687 -1.414791\n H 0.601728 -0.002261 1.012333\n H 0.522981 -0.798867 -0.575881\n H 0.548807 0.970340 -0.456050\n H 2.784033 -0.678702 0.481754\n H 2.587501 1.014675 -1.889484\n H 2.579699 -0.741529 -2.001118"
  },
  {
    "path": "test/qm7/2728.xyz",
    "content": "21\ncharge = 0\n C 1.102526 0.174867 -0.131747\n N 2.541848 0.064011 -0.053153\n C 2.978330 -1.027605 0.796544\n C 4.491448 -1.087050 0.874262\n C 5.026115 -2.221448 1.738830\n C 6.534756 -2.368484 1.574780\n N 4.602930 -2.024126 3.122153\n H 0.828636 1.049533 -0.725506\n H 0.603004 0.251563 0.849008\n H 0.695758 -0.706083 -0.636963\n H 2.929455 0.932444 0.296082\n H 2.604827 -1.961157 0.357057\n H 2.558900 -0.974836 1.813637\n H 4.876769 -0.136795 1.272655\n H 4.893447 -1.178221 -0.139242\n H 4.552605 -3.152286 1.400703\n H 7.044679 -1.446756 1.874344\n H 6.809887 -2.581564 0.537933\n H 6.917662 -3.180775 2.198637\n H 5.049487 -1.194610 3.500256\n H 4.906132 -2.801211 3.697240"
  },
  {
    "path": "test/qm7/2729.xyz",
    "content": "17\ncharge = 0\n C 0.813521 -0.066634 -0.475671\n N 2.251708 -0.202560 -0.382941\n C 2.971269 0.901455 -0.982859\n C 4.463106 0.792748 -0.722036\n C 4.812318 0.856379 0.766829\n C 4.519336 2.157443 1.347571\n N 4.281472 3.194041 1.785163\n H 0.331382 -0.951697 -0.056572\n H 0.443457 0.074211 -1.504354\n H 0.491337 0.795992 0.113096\n H 2.539949 -1.069701 -0.820825\n H 2.593400 1.829309 -0.538654\n H 2.798580 0.986431 -2.069531\n H 4.987433 1.586006 -1.260704\n H 4.837898 -0.158092 -1.115814\n H 5.872449 0.643356 0.927606\n H 4.231986 0.104114 1.307897"
  },
  {
    "path": "test/qm7/2730.xyz",
    "content": "21\ncharge = 0\n C 0.524906 -1.393720 -1.025199\n N 1.877749 -0.890544 -0.953404\n C 2.878966 -1.916595 -1.150133\n C 4.280189 -1.355361 -1.009071\n C 5.359137 -2.392631 -1.250422\n N 6.680344 -1.831518 -1.067432\n C 7.741904 -2.773128 -1.341268\n H -0.182213 -0.589794 -0.811136\n H 0.318485 -2.228757 -0.334058\n H 0.320735 -1.750235 -2.039002\n H 2.029917 -0.440824 -0.058800\n H 2.745481 -2.325866 -2.159073\n H 2.751677 -2.768009 -0.454881\n H 4.416611 -0.937469 -0.005137\n H 4.395560 -0.524354 -1.714226\n H 5.225397 -2.835979 -2.255429\n H 5.243766 -3.217661 -0.536772\n H 6.783226 -1.016222 -1.659401\n H 7.687091 -3.233876 -2.342407\n H 7.710930 -3.582889 -0.606480\n H 8.710732 -2.278965 -1.244770"
  },
  {
    "path": "test/qm7/2731.xyz",
    "content": "17\ncharge = 0\n C 0.782854 -0.100500 0.092653\n N 2.139077 -0.178927 -0.388111\n C 2.712629 1.025336 -0.954119\n C 3.105598 2.049107 0.069141\n C 2.657910 3.296291 0.077893\n N 2.885601 -1.107214 0.211734\n C 4.160119 -1.105290 0.154992\n H 0.676372 0.565578 0.959480\n H 0.468380 -1.102166 0.380000\n H 0.130473 0.265961 -0.704057\n H 1.973879 1.452718 -1.637271\n H 3.575474 0.737058 -1.564891\n H 3.785293 1.717148 0.849975\n H 1.971490 3.657010 -0.683020\n H 2.962852 4.005894 0.838457\n H 4.666362 -1.942496 0.620023\n H 4.767428 -0.342219 -0.331468"
  },
  {
    "path": "test/qm7/2732.xyz",
    "content": "15\ncharge = 0\n C 1.000321 0.269069 0.263249\n N 2.425984 0.283799 0.499296\n C 3.239864 1.204246 -0.270256\n C 2.626389 2.506510 -0.459028\n C 2.157337 3.596454 -0.633675\n N 2.923329 -0.929032 0.769826\n C 4.149460 -1.222606 0.579311\n H 0.588990 1.265422 0.418584\n H 0.557709 -0.424864 0.975116\n H 0.748485 -0.062621 -0.754075\n H 3.494741 0.772046 -1.254629\n H 4.188005 1.349189 0.260171\n H 1.736864 4.562544 -0.785281\n H 4.459598 -2.215952 0.881422\n H 4.903522 -0.558993 0.158059"
  },
  {
    "path": "test/qm7/2733.xyz",
    "content": "17\ncharge = 0\n C 2.136072 -0.806573 0.276462\n N 1.860945 0.362089 -0.519172\n C 2.880336 1.228098 -0.828223\n C 2.471937 2.450527 -1.552423\n C 1.426670 2.536183 -2.367968\n N 4.079751 0.927051 -0.511979\n C 5.161607 1.780326 -0.935656\n H 1.212532 -1.373114 0.401180\n H 2.547433 -0.556762 1.261402\n H 2.872004 -1.431532 -0.230284\n H 0.960992 0.792086 -0.392198\n H 3.107259 3.317727 -1.404282\n H 0.796054 1.678567 -2.576900\n H 1.183503 3.463145 -2.874322\n H 6.109176 1.288379 -0.709618\n H 5.166498 2.741492 -0.402807\n H 5.152139 1.998099 -2.011003"
  },
  {
    "path": "test/qm7/2734.xyz",
    "content": "21\ncharge = 0\n C 1.713665 0.398173 -0.457982\n N 3.059043 0.305535 0.065152\n C 3.588233 -1.039452 0.017919\n C 5.045866 -1.114518 0.452701\n C 5.222098 -0.683915 1.899728\n N 5.496999 -2.486027 0.271296\n C 6.930100 -2.669745 0.352841\n H 1.339708 1.416870 -0.337443\n H 0.996881 -0.291166 0.019332\n H 1.720815 0.174272 -1.528566\n H 3.069863 0.641109 1.019559\n H 3.518268 -1.380287 -1.023243\n H 3.005390 -1.758391 0.621973\n H 5.615871 -0.414761 -0.185162\n H 4.617441 -1.313137 2.559014\n H 4.934583 0.361008 2.035706\n H 6.263388 -0.765161 2.216136\n H 5.173807 -2.816662 -0.629446\n H 7.275762 -2.548342 1.381670\n H 7.505503 -1.970862 -0.277788\n H 7.181215 -3.687941 0.049623"
  },
  {
    "path": "test/qm7/2735.xyz",
    "content": "19\ncharge = 0\n C 1.360868 0.620893 0.392182\n N 2.617283 0.041802 -0.027825\n C 3.043121 -1.057918 0.809448\n C 4.347715 -1.644272 0.309030\n N 4.765768 -2.752196 1.140061\n C 6.168240 -3.097297 1.080320\n C 5.608152 -2.418437 2.269562\n H 1.119526 1.479797 -0.237244\n H 1.347656 0.949207 1.445351\n H 0.560787 -0.114223 0.268140\n H 3.334522 0.756837 -0.039408\n H 2.274295 -1.836609 0.777802\n H 3.153386 -0.772487 1.871780\n H 5.119959 -0.852374 0.271202\n H 4.209176 -2.006726 -0.713411\n H 6.806500 -2.505033 0.428249\n H 6.398490 -4.156804 1.108932\n H 5.871894 -1.372004 2.410040\n H 5.422742 -2.971955 3.183509"
  },
  {
    "path": "test/qm7/2736.xyz",
    "content": "17\ncharge = 0\n C 1.335754 -1.030220 -0.628425\n N 2.645127 -1.511466 -0.263843\n C 2.983605 -1.478987 0.956408\n C 2.155519 -0.952323 2.091055\n N 4.201075 -2.040457 1.355291\n C 5.318485 -2.030970 0.454227\n C 5.323181 -1.176986 1.670743\n H 1.184588 -1.172989 -1.699075\n H 1.209641 0.039666 -0.416044\n H 0.531465 -1.562318 -0.103957\n H 1.794900 0.056013 1.874018\n H 2.722380 -0.941513 3.020784\n H 1.273578 -1.583460 2.234396\n H 5.161281 -1.547486 -0.503887\n H 5.910968 -2.938880 0.434529\n H 5.193402 -0.108667 1.520047\n H 5.909350 -1.456386 2.539742"
  },
  {
    "path": "test/qm7/2737.xyz",
    "content": "19\ncharge = 0\n C 1.020252 -0.129806 0.022731\n N 2.450488 -0.083164 -0.110022\n C 2.976221 0.888128 -0.757410\n C 2.175582 1.992079 -1.392079\n N 4.339024 0.922970 -0.878266\n C 5.041495 1.965465 -1.582214\n C 5.078632 -0.151599 -0.257836\n H 0.742902 -1.014698 0.598425\n H 0.497969 -0.195537 -0.943403\n H 0.605976 0.742356 0.550198\n H 1.469731 1.565327 -2.109337\n H 2.772995 2.740148 -1.906029\n H 1.578696 2.496271 -0.627660\n H 4.881639 2.956706 -1.142737\n H 4.773943 2.015640 -2.643894\n H 6.109214 1.759897 -1.529929\n H 4.779227 -1.121705 -0.664831\n H 4.887446 -0.190957 0.818418\n H 6.143189 0.000879 -0.431205"
  },
  {
    "path": "test/qm7/2738.xyz",
    "content": "17\ncharge = 0\n C 1.056792 -0.066322 -0.124067\n N 2.472146 0.149007 0.026560\n C 2.911443 1.246464 0.495206\n C 2.102974 2.427671 0.942899\n N 4.281330 1.362952 0.602937\n C 5.011520 2.426882 1.070603\n C 6.342322 2.475118 1.148480\n H 0.895339 -1.062622 -0.538247\n H 0.585759 0.649385 -0.810582\n H 0.513102 -0.020274 0.828657\n H 1.040818 2.234727 0.816194\n H 2.361451 3.319259 0.366001\n H 2.288286 2.651107 1.996611\n H 4.775246 0.540653 0.288052\n H 4.420153 3.275515 1.392467\n H 6.969308 1.647492 0.836803\n H 6.828823 3.359795 1.532226"
  },
  {
    "path": "test/qm7/2739.xyz",
    "content": "17\ncharge = 0\n C 0.854429 -0.513097 0.498289\n N 2.272690 -0.326255 0.333895\n C 2.937311 0.096066 1.550428\n C 2.713569 0.133846 -0.898376\n N 1.975521 0.516137 -1.870363\n C 4.165997 0.080655 -1.180437\n C 5.020949 -0.803472 -0.681314\n H 0.678372 -1.075242 1.417242\n H 0.448249 -1.088964 -0.335140\n H 0.300057 0.435492 0.573592\n H 2.458026 0.990225 1.974322\n H 3.979337 0.331356 1.354026\n H 2.893747 -0.698494 2.300561\n H 0.988987 0.521245 -1.623531\n H 4.482331 0.784831 -1.941940\n H 4.714467 -1.550062 0.043014\n H 6.055051 -0.822369 -1.004568"
  },
  {
    "path": "test/qm7/2740.xyz",
    "content": "15\ncharge = 0\n C 1.005645 0.416943 -0.117267\n N 2.373852 -0.007826 0.055297\n C 3.075832 0.533623 1.187757\n C 3.117059 -0.543027 -0.968959\n N 4.390293 -0.662123 -1.023501\n C 2.367415 -1.066171 -2.088002\n C 1.779602 -1.512632 -3.034342\n H 0.426197 0.178979 0.778661\n H 0.561236 -0.103425 -0.962834\n H 0.932180 1.497340 -0.298608\n H 2.355514 0.755009 1.975243\n H 3.617695 1.459285 0.948038\n H 3.791169 -0.192460 1.582685\n H 4.842236 -0.244940 -0.214002\n H 1.272585 -1.913372 -3.880375"
  },
  {
    "path": "test/qm7/2741.xyz",
    "content": "19\ncharge = 0\n C 3.662686 0.626277 -0.948387\n N 3.189032 -0.739191 -0.854359\n C 3.572040 -1.424690 0.378240\n C 2.731993 -2.693285 0.511397\n N 2.849013 -3.518181 -0.684080\n C 5.040964 -1.723891 0.438880\n C 5.909616 -1.109643 1.230906\n H 3.397547 1.033261 -1.926292\n H 4.747912 0.740368 -0.807674\n H 3.162372 1.237773 -0.191955\n H 3.542865 -1.277988 -1.636889\n H 3.312751 -0.759988 1.210812\n H 1.696886 -2.396161 0.728425\n H 3.098220 -3.265853 1.367836\n H 2.208255 -3.187352 -1.394257\n H 2.600904 -4.477783 -0.487201\n H 5.382133 -2.491976 -0.253180\n H 5.593159 -0.343046 1.932863\n H 6.966741 -1.351479 1.215983"
  },
  {
    "path": "test/qm7/2742.xyz",
    "content": "17\ncharge = 0\n C 2.664653 0.201473 -0.997375\n N 2.361924 -0.733716 0.067255\n C 2.902501 -0.357668 1.361624\n C 2.362951 -1.299604 2.436760\n N 2.800463 -0.880021 3.752684\n C 4.372095 -0.324554 1.395009\n C 5.574265 -0.342114 1.396305\n H 2.240607 -0.169686 -1.932095\n H 3.739651 0.378765 -1.148183\n H 2.192268 1.163031 -0.779277\n H 2.707078 -1.654481 -0.177574\n H 2.538316 0.648899 1.598108\n H 2.654110 -2.328363 2.166734\n H 1.273301 -1.246533 2.386508\n H 3.805962 -0.974509 3.836107\n H 2.380881 -1.457012 4.469334\n H 6.638824 -0.343775 1.395174"
  },
  {
    "path": "test/qm7/2743.xyz",
    "content": "19\ncharge = 0\n C 1.169947 0.391193 2.380203\n N 2.606881 0.291878 2.267929\n C 3.051807 -0.821408 1.461869\n C 4.582536 -0.821092 1.340201\n N 5.115456 0.397200 0.757189\n C 5.192944 -1.114846 2.682624\n C 6.128808 -0.390659 3.278463\n H 0.906134 1.220689 3.039307\n H 0.686290 -0.522088 2.765102\n H 0.738572 0.600716 1.397092\n H 3.030456 0.232685 3.186721\n H 2.617553 -0.712529 0.461264\n H 2.712643 -1.799718 1.850543\n H 4.847049 -1.656014 0.677950\n H 4.607326 1.184250 1.149250\n H 4.939252 0.406901 -0.239300\n H 4.800917 -2.001147 3.180206\n H 6.543623 0.483216 2.789417\n H 6.516713 -0.665014 4.252758"
  },
  {
    "path": "test/qm7/2744.xyz",
    "content": "17\ncharge = 0\n C 1.248168 -0.011693 0.216500\n N 2.689252 -0.082801 0.093053\n C 3.138038 -1.216445 -0.682362\n C 4.641921 -1.121572 -0.976245\n N 5.502587 -1.015402 0.193006\n C 5.048210 -2.261889 -1.793561\n C 5.342390 -3.219199 -2.454947\n H 0.975886 0.822075 0.866541\n H 0.787049 -0.928293 0.619362\n H 0.805239 0.176717 -0.764963\n H 3.098305 -0.128560 1.017918\n H 2.599293 -1.216894 -1.635043\n H 2.927957 -2.187937 -0.200029\n H 4.796845 -0.207967 -1.561868\n H 5.378680 -1.808506 0.810896\n H 5.301544 -0.164782 0.702405\n H 5.619136 -4.059961 -3.045871"
  },
  {
    "path": "test/qm7/2745.xyz",
    "content": "21\ncharge = 0\n C 1.232636 0.064023 0.358539\n N 2.652487 -0.076228 0.126447\n C 2.966330 -0.975097 -0.962885\n C 4.468221 -1.032539 -1.180444\n N 4.879254 -2.058702 -2.116220\n C 4.425643 -1.797560 -3.462779\n C 6.310503 -2.245029 -2.085253\n H 1.060768 0.699879 1.229393\n H 0.706596 -0.892106 0.519917\n H 0.768023 0.552822 -0.502522\n H 3.106147 -0.399781 0.972147\n H 2.465219 -0.590482 -1.857396\n H 2.590785 -2.001620 -0.805802\n H 4.943864 -1.259027 -0.219035\n H 4.827199 -0.030026 -1.479627\n H 3.336232 -1.762060 -3.503725\n H 4.754795 -2.603861 -4.121898\n H 4.816218 -0.845034 -3.867786\n H 6.630955 -2.506355 -1.073999\n H 6.870153 -1.343861 -2.398073\n H 6.592461 -3.063165 -2.752191"
  },
  {
    "path": "test/qm7/2746.xyz",
    "content": "14\ncharge = 0\n C 0.983230 -0.327803 -0.188207\n N 2.371716 0.032732 -0.010984\n C 3.100460 0.429046 -1.187941\n C 3.091843 -0.307094 1.098292\n N 4.355171 -0.297300 1.275634\n C 2.298246 -0.696775 2.254223\n N 1.680092 -1.010304 3.171103\n H 0.440515 0.503631 -0.644007\n H 0.524486 -0.546971 0.774316\n H 0.874038 -1.209393 -0.831115\n H 2.399255 0.840655 -1.913010\n H 3.628533 -0.411672 -1.656895\n H 3.829634 1.206436 -0.945832\n H 4.857992 -0.043778 0.429133"
  },
  {
    "path": "test/qm7/2747.xyz",
    "content": "14\ncharge = 0\n C 1.210139 0.104819 -0.099819\n N 2.600927 -0.272884 -0.137684\n C 3.229156 -0.625095 1.105054\n C 3.318642 0.492115 2.057719\n N 3.358541 1.376529 2.790501\n C 3.390808 0.117457 -1.194200\n N 3.062210 0.712902 -2.262201\n H 0.704034 -0.463752 0.681289\n H 0.734831 -0.138695 -1.051934\n H 1.069002 1.173395 0.103077\n H 4.239779 -0.991077 0.907696\n H 2.682376 -1.438577 1.593067\n H 4.434985 -0.178044 -1.065867\n H 2.078361 0.973696 -2.282108"
  },
  {
    "path": "test/qm7/2748.xyz",
    "content": "12\ncharge = 0\n C 0.964286 -0.006599 0.150776\n N 2.410154 -0.136068 0.135865\n C 2.871515 -1.465399 -0.180258\n C 4.333813 -1.487797 -0.295679\n N 5.477891 -1.494394 -0.385883\n C 2.428094 -2.508438 0.775094\n N 2.018001 -3.260425 1.540969\n H 0.711745 1.023899 0.399678\n H 0.462560 -0.674124 0.864331\n H 0.572760 -0.212064 -0.848632\n H 2.816961 0.172423 1.010192\n H 2.465020 -1.744324 -1.161383"
  },
  {
    "path": "test/qm7/2749.xyz",
    "content": "14\ncharge = 0\n C 1.058563 -0.746968 -0.119084\n N 2.267941 -0.030662 0.226548\n C 2.800046 -0.210353 1.558943\n C 2.757692 -1.598022 1.993684\n N 2.734971 -2.685917 2.362064\n N 2.321168 1.196639 -0.312414\n C 3.016058 2.135868 0.193877\n H 1.208140 -1.817675 0.018362\n H 0.846743 -0.543337 -1.166514\n H 0.197402 -0.426815 0.483448\n H 2.269584 0.407832 2.304020\n H 3.849703 0.101947 1.572214\n H 3.031950 3.072114 -0.351163\n H 3.601231 2.071749 1.111016"
  },
  {
    "path": "test/qm7/2750.xyz",
    "content": "17\ncharge = 0\n C 1.396506 -0.092174 -0.700278\n N 2.750638 -0.232869 -1.160992\n C 3.472295 -1.094987 -0.587754\n N 4.749926 -1.412466 -0.997490\n C 5.893808 -1.412789 -0.119920\n C 5.801093 -0.461205 -1.265496\n C 5.612352 1.005965 -1.022930\n H 0.703430 -0.294778 -1.522597\n H 1.217423 0.940532 -0.386097\n H 1.141862 -0.758884 0.138054\n H 3.113433 -1.727480 0.238315\n H 6.535585 -2.286456 -0.174209\n H 5.772589 -0.987143 0.873507\n H 6.376235 -0.708135 -2.155106\n H 5.098659 1.191672 -0.078754\n H 5.016226 1.458375 -1.816830\n H 6.587028 1.499610 -0.990213"
  },
  {
    "path": "test/qm7/2751.xyz",
    "content": "17\ncharge = 0\n C 1.521318 1.455301 -0.789518\n N 2.826593 1.541599 -0.192352\n C 3.189947 0.596923 0.558919\n N 4.377010 0.607228 1.273099\n C 5.458408 -0.289676 0.908891\n C 5.570692 1.180680 0.706288\n C 6.416864 2.043483 1.591068\n H 0.908596 2.298991 -0.457979\n H 0.985227 0.524197 -0.551927\n H 1.608953 1.538369 -1.876523\n H 2.572084 -0.290224 0.758005\n H 5.323645 -0.910413 0.027353\n H 5.975292 -0.763098 1.737660\n H 5.460994 1.520923 -0.320592\n H 7.438876 2.102747 1.208370\n H 6.012142 3.056999 1.638113\n H 6.448760 1.641871 2.605716"
  },
  {
    "path": "test/qm7/2752.xyz",
    "content": "17\ncharge = 0\n C 0.591891 -0.625760 0.882133\n N 1.969100 -0.450491 0.513240\n C 2.847144 -0.948908 1.273683\n N 4.188712 -0.781202 1.068321\n C 5.140898 -1.679885 1.624566\n C 6.430623 -1.109387 2.122218\n C 5.409465 -1.606458 3.097063\n H 0.045020 -1.108333 0.066158\n H 0.118820 0.348337 1.043805\n H 0.451560 -1.228026 1.793557\n H 2.611497 -1.528033 2.177916\n H 4.418779 -0.359126 0.180578\n H 5.195387 -2.671308 1.176670\n H 6.552607 -0.037186 2.035551\n H 7.332392 -1.689081 1.973306\n H 4.856777 -0.864687 3.659001\n H 5.601717 -2.532655 3.623153"
  },
  {
    "path": "test/qm7/2753.xyz",
    "content": "17\ncharge = 0\n C 0.791357 0.047028 -0.193244\n N 2.227202 -0.105916 -0.203348\n C 2.757634 -1.349277 -0.456872\n N 3.914756 -1.802017 -0.197832\n C 2.980289 0.829460 0.560298\n C 4.207721 1.437242 -0.048968\n C 2.974532 2.263461 0.131244\n H 0.343355 -0.684404 -0.867278\n H 0.512872 1.044874 -0.537487\n H 0.362993 -0.101124 0.806958\n H 2.053491 -1.998794 -0.982390\n H 4.477037 -1.116863 0.304369\n H 3.010446 0.643119 1.634535\n H 4.455696 1.125724 -1.055232\n H 5.056980 1.620851 0.597115\n H 2.410522 2.510598 -0.759326\n H 2.963015 3.022226 0.903068"
  },
  {
    "path": "test/qm7/2754.xyz",
    "content": "17\ncharge = 0\n C 0.656776 -0.174222 0.373287\n N 2.060499 -0.151694 0.075551\n C 3.015753 -0.212554 1.051632\n N 2.810370 -0.407656 2.297065\n C 4.405339 -0.046331 0.549870\n C 5.389467 0.707026 1.403944\n C 5.516206 -0.767045 1.260635\n H 0.093337 -0.090906 -0.555538\n H 0.356234 0.648425 1.034442\n H 0.372171 -1.116580 0.852069\n H 2.344788 0.176458 -0.829216\n H 1.822408 -0.489220 2.517512\n H 4.505229 0.063331 -0.524814\n H 4.998699 1.077788 2.342897\n H 6.104779 1.344804 0.899572\n H 5.206880 -1.370867 2.104002\n H 6.320855 -1.165246 0.655199"
  },
  {
    "path": "test/qm7/2755.xyz",
    "content": "17\ncharge = 0\n C 1.014442 -0.046732 0.107432\n N 2.443562 0.090542 0.158660\n C 3.139507 -0.888854 -0.229401\n N 4.512719 -0.896824 -0.235424\n C 5.248034 0.256171 0.218607\n C 5.191806 -2.011064 -0.676353\n C 6.516019 -2.159103 -0.737341\n H 0.587481 0.736536 -0.526304\n H 0.590913 0.091388 1.106925\n H 0.676987 -1.021464 -0.276883\n H 2.706717 -1.827771 -0.599217\n H 4.531703 1.016081 0.520720\n H 5.881650 0.644046 -0.584471\n H 5.885582 -0.009004 1.067172\n H 4.537765 -2.817580 -0.993412\n H 7.210709 -1.387428 -0.434286\n H 6.927201 -3.088330 -1.104814"
  },
  {
    "path": "test/qm7/2756.xyz",
    "content": "19\ncharge = 0\n C 3.289639 -2.258213 1.092222\n N 3.939790 -1.021275 0.762675\n C 4.297856 -0.851108 -0.440030\n N 4.920347 0.268962 -0.883158\n C 5.344211 0.499477 -2.243796\n C 4.623074 1.695436 -2.852884\n C 6.857016 0.657072 -2.333035\n H 3.853197 -2.787755 1.867653\n H 3.173313 -2.939001 0.233270\n H 2.294207 -2.064733 1.505723\n H 4.132836 -1.601789 -1.228342\n H 5.091290 0.982846 -0.192256\n H 5.057562 -0.397415 -2.803457\n H 4.865328 2.609670 -2.302505\n H 3.541111 1.556554 -2.817464\n H 4.921753 1.845114 -3.893218\n H 7.185257 1.531378 -1.762709\n H 7.176160 0.797147 -3.368621\n H 7.364032 -0.220358 -1.927768"
  },
  {
    "path": "test/qm7/2757.xyz",
    "content": "17\ncharge = 0\n C 0.564169 -1.551613 0.289185\n N 1.957171 -1.279709 0.070457\n C 2.686459 -2.236493 -0.320855\n N 4.021159 -2.065647 -0.553011\n C 4.941592 -3.008384 -0.980245\n C 4.432171 -4.391882 -1.223539\n C 6.225290 -2.681960 -1.162797\n H 0.296963 -1.321935 1.325445\n H 0.278611 -2.595354 0.085076\n H -0.047309 -0.901248 -0.344143\n H 2.310991 -3.249504 -0.498587\n H 4.357502 -1.128981 -0.386462\n H 3.656479 -4.404601 -1.994778\n H 4.002463 -4.827116 -0.316571\n H 5.250722 -5.029263 -1.552773\n H 6.590522 -1.677006 -0.985084\n H 6.936244 -3.423583 -1.496127"
  },
  {
    "path": "test/qm7/2758.xyz",
    "content": "17\ncharge = 0\n C 0.943626 -1.900917 -0.650457\n N 2.340331 -1.896855 -0.986100\n C 3.092420 -1.103401 -0.348908\n N 4.443902 -1.049857 -0.513344\n C 5.095061 -1.766898 -1.575255\n C 6.552034 -1.983315 -1.336801\n C 7.209904 -1.752290 -0.209464\n H 0.645590 -2.890469 -0.289120\n H 0.343370 -1.698308 -1.542840\n H 0.671939 -1.162364 0.120544\n H 2.720198 -0.407708 0.416997\n H 4.903280 -0.219938 -0.179247\n H 4.958326 -1.262520 -2.544164\n H 4.582687 -2.728345 -1.682118\n H 7.093548 -2.370707 -2.196616\n H 6.711539 -1.385008 0.680975\n H 8.273264 -1.944610 -0.133803"
  },
  {
    "path": "test/qm7/2759.xyz",
    "content": "15\ncharge = 0\n C 0.916438 2.909308 0.253691\n N 2.348714 2.809191 0.316070\n C 2.851682 1.651681 0.409665\n N 4.194454 1.432507 0.414752\n C 5.100711 2.556165 0.494525\n C 6.483501 2.111631 0.526295\n C 7.623695 1.740553 0.564906\n H 0.551064 3.552151 1.060245\n H 0.402862 1.938121 0.329331\n H 0.612959 3.380536 -0.686480\n H 2.254546 0.730768 0.465975\n H 4.527443 0.548338 0.755408\n H 4.886338 3.173308 1.377611\n H 4.932675 3.206753 -0.369555\n H 8.637927 1.418979 0.594549"
  },
  {
    "path": "test/qm7/2760.xyz",
    "content": "17\ncharge = 0\n C 1.282360 0.149492 0.352764\n N 2.706429 0.080410 0.113541\n C 3.147025 -0.938917 -0.712289\n N 4.274777 -1.507483 -0.811064\n C 3.538079 0.920711 0.861604\n C 4.913765 1.207226 0.327793\n C 3.095140 1.546371 1.958517\n H 0.760793 -0.370229 -0.450811\n H 0.956892 1.191588 0.374606\n H 0.999616 -0.322786 1.300247\n H 2.349794 -1.281882 -1.375296\n H 4.942735 -1.172759 -0.123715\n H 4.937650 1.185963 -0.762313\n H 5.665184 0.502508 0.692609\n H 5.218885 2.197791 0.664781\n H 2.117635 1.374327 2.386069\n H 3.734942 2.260079 2.459255"
  },
  {
    "path": "test/qm7/2761.xyz",
    "content": "19\ncharge = 0\n C 1.734584 -0.725792 -0.494998\n N 3.171450 -0.583200 -0.370672\n C 3.830685 -1.017567 -1.588986\n N 3.443965 0.777370 -0.110579\n C 4.568340 1.043375 0.426750\n C 5.596468 0.037215 0.836019\n C 4.870635 2.482772 0.690081\n H 1.495440 -1.780904 -0.642307\n H 1.327257 -0.143025 -1.335385\n H 1.256987 -0.386519 0.423724\n H 3.544737 -2.051081 -1.793421\n H 4.914533 -0.983124 -1.477810\n H 3.548037 -0.396493 -2.454013\n H 5.138702 -0.945900 0.951173\n H 6.069490 0.342968 1.772104\n H 6.393545 -0.036296 0.088727\n H 4.039874 3.108429 0.367306\n H 5.777391 2.790742 0.159356\n H 5.057890 2.645938 1.756223"
  },
  {
    "path": "test/qm7/2762.xyz",
    "content": "17\ncharge = 0\n C 0.697037 1.243861 0.481235\n N 1.886239 1.338144 -0.318448\n C 2.936084 2.239866 0.052360\n N 1.955633 0.567394 -1.386444\n C 2.987474 0.589128 -2.159262\n C 3.017087 -0.272032 -3.315042\n C 4.027633 -0.336636 -4.184887\n H 0.923211 0.922164 1.504922\n H 0.044515 0.506771 0.018317\n H 0.167218 2.202678 0.531645\n H 2.648109 2.762529 0.963320\n H 3.123307 2.985309 -0.731983\n H 3.877899 1.707178 0.239885\n H 3.849449 1.233880 -1.980402\n H 2.137067 -0.895075 -3.451172\n H 4.916048 0.276222 -4.068709\n H 3.997602 -1.002671 -5.037736"
  },
  {
    "path": "test/qm7/2763.xyz",
    "content": "15\ncharge = 0\n C 1.019018 0.016996 0.131543\n N 2.405801 0.237865 -0.193152\n C 3.063063 -0.703695 -1.057851\n N 3.078317 0.941338 0.701677\n C 4.367097 0.946142 0.704178\n C 5.069085 1.750859 1.633770\n C 5.728122 2.409787 2.396170\n H 0.430544 -0.067819 -0.784495\n H 0.666871 0.870362 0.707677\n H 0.871283 -0.893701 0.728667\n H 2.316268 -1.175295 -1.694700\n H 3.590075 -1.485758 -0.490751\n H 3.790904 -0.198447 -1.699688\n H 4.969993 0.361372 0.010354\n H 6.293459 2.998303 3.078691"
  },
  {
    "path": "test/qm7/2764.xyz",
    "content": "17\ncharge = 0\n C 0.816234 0.091239 0.126019\n N 2.247542 0.013157 0.026255\n C 3.057657 0.609443 0.960707\n N 2.672729 1.162633 2.049516\n C 4.505980 0.576231 0.694578\n C 5.129174 -0.192307 -0.194912\n C 6.601023 -0.204617 -0.416184\n H 0.372072 -0.414625 -0.730987\n H 0.444282 1.124527 0.149664\n H 0.464709 -0.417063 1.028308\n H 2.628796 -0.051804 -0.901246\n H 1.659743 1.144058 2.144991\n H 5.072273 1.239729 1.340262\n H 4.552322 -0.891151 -0.798815\n H 7.109115 0.508527 0.234713\n H 6.844552 0.043152 -1.454479\n H 7.016509 -1.199818 -0.228171"
  },
  {
    "path": "test/qm7/2765.xyz",
    "content": "19\ncharge = 0\n C 0.922445 0.653512 -0.879342\n N 2.345484 0.721110 -0.713370\n C 3.220967 0.129794 -1.575989\n N 2.913431 -0.543466 -2.615616\n C 4.684690 0.317132 -1.226079\n C 5.340258 -1.033396 -0.962902\n C 5.400632 1.069584 -2.341526\n H 0.440043 1.199171 -0.069091\n H 0.560589 -0.380871 -0.854528\n H 0.603622 1.101843 -1.827422\n H 2.717940 1.224214 0.069762\n H 1.907690 -0.603822 -2.751891\n H 4.744943 0.916731 -0.308809\n H 5.266949 -1.658049 -1.854612\n H 4.852755 -1.561814 -0.139966\n H 6.395215 -0.904080 -0.708504\n H 5.329013 0.503911 -3.271902\n H 6.455876 1.208918 -2.093701\n H 4.956558 2.053697 -2.510133"
  },
  {
    "path": "test/qm7/2766.xyz",
    "content": "17\ncharge = 0\n C 2.150264 2.458681 -1.605251\n N 3.268864 1.645104 -1.219537\n C 3.632056 1.506594 0.094514\n N 3.121445 2.131663 1.086564\n C 4.747005 0.552863 0.357727\n C 4.795450 -0.023129 1.733954\n C 5.657576 0.272045 -0.573573\n H 2.023790 2.400157 -2.685935\n H 2.327071 3.507069 -1.347969\n H 1.211291 2.144335 -1.129832\n H 3.511944 0.880438 -1.824124\n H 2.366731 2.748936 0.796703\n H 3.890096 -0.597586 1.947548\n H 4.826422 0.780928 2.471407\n H 5.665405 -0.669086 1.856543\n H 5.652003 0.742322 -1.550039\n H 6.469199 -0.416096 -0.366811"
  },
  {
    "path": "test/qm7/2767.xyz",
    "content": "15\ncharge = 0\n C 2.910231 -0.251729 1.217427\n N 2.301682 0.157201 -0.024480\n C 2.953636 0.839394 -1.024313\n N 2.406928 1.459241 -2.000939\n C 4.392162 0.799141 -0.963099\n C 5.594140 0.781606 -0.925840\n C 7.042131 0.775379 -0.908131\n H 2.298780 -1.031323 1.674610\n H 3.022819 0.570119 1.935384\n H 3.897114 -0.669150 1.020719\n H 1.306620 0.309083 -0.002854\n H 1.389703 1.422783 -1.931813\n H 7.426356 0.406946 0.046005\n H 7.433921 1.783066 -1.067181\n H 7.434217 0.134623 -1.702064"
  },
  {
    "path": "test/qm7/2768.xyz",
    "content": "17\ncharge = 0\n C 0.605898 -0.458828 -1.010820\n N 2.006589 -0.356842 -0.715192\n C 2.853545 -1.422158 -0.815717\n N 2.535795 -2.634150 -1.057670\n C 4.304708 -1.079389 -0.555693\n C 4.786385 0.095706 -1.342958\n C 5.204392 1.240850 -0.818429\n H 0.143311 0.520421 -0.891987\n H 0.108467 -1.148379 -0.321467\n H 0.418504 -0.807589 -2.034480\n H 2.430824 0.555342 -0.729709\n H 1.532346 -2.740241 -1.195420\n H 4.876598 -1.975316 -0.803375\n H 4.431066 -0.883981 0.514472\n H 4.774897 -0.019238 -2.425466\n H 5.237811 1.390854 0.256841\n H 5.544774 2.060647 -1.440610"
  },
  {
    "path": "test/qm7/2769.xyz",
    "content": "15\ncharge = 0\n C 1.092983 -0.176233 0.124035\n N 2.511546 -0.210544 -0.092433\n C 3.069394 0.179164 -1.268817\n N 2.487905 0.719318 -2.266190\n C 4.577363 0.006229 -1.355757\n C 5.135783 -1.034601 -0.511790\n C 5.578852 -1.893471 0.201553\n H 0.875037 -0.560441 1.119764\n H 0.545389 -0.782201 -0.608604\n H 0.712997 0.848783 0.070430\n H 3.074869 -0.797047 0.501047\n H 1.489256 0.831655 -2.107718\n H 5.035112 0.966390 -1.093959\n H 4.818344 -0.177210 -2.404187\n H 5.989173 -2.656811 0.819736"
  },
  {
    "path": "test/qm7/2770.xyz",
    "content": "15\ncharge = 0\n C 2.987273 0.531497 1.087010\n N 2.425235 0.050185 -0.151147\n C 3.137746 -0.140093 -1.306665\n N 2.646522 -0.364916 -2.465686\n C 1.213201 -0.394170 -2.575385\n C 4.572029 -0.116354 -1.177188\n C 5.767643 -0.092154 -1.071951\n H 2.299529 0.300658 1.901762\n H 3.173781 1.611863 1.082950\n H 3.930478 0.024581 1.287688\n H 1.438679 0.194154 -0.282041\n H 0.932384 -0.579359 -3.612253\n H 0.743909 0.557181 -2.275060\n H 0.763654 -1.189357 -1.961071\n H 6.829737 -0.074815 -1.001363"
  },
  {
    "path": "test/qm7/2771.xyz",
    "content": "14\ncharge = 0\n C 0.992776 0.164885 -0.076545\n N 2.390996 -0.063295 0.169832\n C 2.703995 -0.916285 1.047334\n N 4.001008 -1.151458 1.407756\n C 5.050356 -0.537997 0.633492\n C 6.349789 -0.774630 1.246358\n N 7.376163 -0.979320 1.720330\n H 0.770887 -0.000267 -1.134634\n H 0.741009 1.207289 0.140163\n H 0.329882 -0.478929 0.520769\n H 1.976260 -1.512470 1.613432\n H 4.207324 -2.027916 1.854870\n H 4.863283 0.537740 0.577286\n H 5.075563 -0.897746 -0.404032"
  },
  {
    "path": "test/qm7/2772.xyz",
    "content": "14\ncharge = 0\n C 0.990189 -0.039790 0.104616\n N 2.410309 0.151343 -0.052226\n C 3.081537 -0.379534 -1.207278\n N 3.058191 0.609627 0.982558\n C 4.348121 0.680260 0.981788\n C 4.997300 1.214256 2.124528\n N 5.580930 1.636991 3.025198\n H 0.452768 0.362046 -0.758278\n H 0.678950 0.491204 1.001189\n H 0.735263 -1.100706 0.213039\n H 2.336405 -0.697443 -1.933933\n H 3.710027 -1.240922 -0.945049\n H 3.718726 0.380995 -1.671447\n H 4.986293 0.362262 0.161197"
  },
  {
    "path": "test/qm7/2773.xyz",
    "content": "14\ncharge = 0\n C 0.999135 0.227469 -0.109230\n N 2.432123 0.250065 -0.002568\n C 3.087528 1.271511 0.606226\n N 2.601229 2.354181 1.065991\n C 4.600708 1.128534 0.682454\n C 5.080114 -0.240439 0.629866\n N 5.416841 -1.338247 0.565525\n H 0.695322 -0.691476 -0.608102\n H 0.637614 1.070313 -0.706122\n H 0.512333 0.265897 0.872440\n H 2.932613 -0.610012 -0.151557\n H 1.592139 2.401046 0.948619\n H 4.934819 1.607288 1.603466\n H 5.042982 1.684470 -0.149619"
  },
  {
    "path": "test/qm7/2774.xyz",
    "content": "14\ncharge = 0\n C 2.858636 1.220499 0.341856\n N 2.307922 -0.044976 -0.084614\n C 3.024110 -1.064494 -0.640947\n N 2.582410 -2.119237 -1.202150\n C 1.154312 -2.261802 -1.300873\n C 4.465629 -0.937326 -0.541523\n N 5.606720 -0.823358 -0.459859\n H 2.228872 1.639701 1.127418\n H 2.932297 1.945884 -0.475497\n H 3.855104 1.069688 0.756077\n H 1.318201 -0.074754 -0.260704\n H 0.917957 -3.193282 -1.813839\n H 0.689129 -1.442432 -1.870776\n H 0.673902 -2.291911 -0.311788"
  },
  {
    "path": "test/qm7/2775.xyz",
    "content": "14\ncharge = 0\n C 1.213032 -0.425203 0.275589\n N 2.576628 0.050679 0.268566\n C 3.185664 0.536774 -0.848783\n N 2.355587 1.024758 -1.815865\n C 4.546903 0.514576 -0.996252\n C 5.145523 1.156479 -2.088153\n N 5.590370 1.698646 -3.010394\n H 1.026912 -0.918411 1.228731\n H 1.010375 -1.135995 -0.532450\n H 0.496484 0.397654 0.200920\n H 3.202790 -0.385273 0.922118\n H 1.502354 1.463904 -1.513416\n H 2.820453 1.496562 -2.576737\n H 5.170924 -0.003739 -0.281695"
  },
  {
    "path": "test/qm7/2776.xyz",
    "content": "13\ncharge = 0\n C 2.033069 1.231834 -0.532330\n N 2.245780 0.232835 -1.273285\n N 3.324598 -0.559926 -0.799430\n C 3.125678 -1.953235 -1.183627\n C 4.060412 -1.114601 -1.960346\n C 5.482281 -1.222582 -1.836854\n C 6.675403 -1.328408 -1.756660\n H 1.225370 1.902659 -0.810845\n H 2.626912 1.434731 0.360179\n H 2.179957 -2.194550 -1.655212\n H 3.516682 -2.669728 -0.472302\n H 3.691596 -0.776523 -2.923782\n H 7.732944 -1.418207 -1.678904"
  },
  {
    "path": "test/qm7/2777.xyz",
    "content": "12\ncharge = 0\n C 2.048657 0.743361 -0.077694\n N 2.243475 -0.141201 0.799777\n N 3.419038 -0.894915 0.539483\n C 3.261464 -2.249628 1.053852\n C 4.088074 -1.280400 1.800903\n C 3.631166 -0.762836 3.060142\n N 3.340615 -0.350905 4.093845\n H 1.167787 1.369317 0.029825\n H 2.724851 0.892948 -0.920843\n H 3.748009 -3.020849 0.469696\n H 2.292630 -2.489333 1.476337\n H 5.167944 -1.317158 1.711208"
  },
  {
    "path": "test/qm7/2778.xyz",
    "content": "15\ncharge = 0\n C 1.585197 -1.132958 0.593087\n N 2.849298 -0.447680 0.384915\n N 3.045747 0.611726 1.259010\n C 2.332353 1.777899 1.316419\n C 2.859921 2.536892 2.329196\n C 3.922101 1.796538 2.904545\n C 4.012605 0.612350 2.219098\n H 1.510835 -1.934305 -0.144296\n H 0.703556 -0.485476 0.502226\n H 1.583312 -1.581928 1.587199\n H 2.921787 -0.097008 -0.562377\n H 1.518645 1.968347 0.634697\n H 2.521790 3.518801 2.622115\n H 4.553242 2.100824 3.724597\n H 4.676502 -0.230823 2.315180"
  },
  {
    "path": "test/qm7/2779.xyz",
    "content": "13\ncharge = 0\n C 2.492048 -1.456106 0.622841\n N 2.484700 -0.345107 0.013874\n N 3.143263 -0.223639 -1.164998\n C 3.138325 0.977138 -1.827129\n C 3.864873 0.832445 -2.972208\n C 4.329689 -0.510912 -3.006057\n C 3.873238 -1.141967 -1.883469\n H 1.950606 -1.497406 1.560811\n H 2.997442 -2.355981 0.274119\n H 2.608924 1.812570 -1.400488\n H 4.046813 1.599619 -3.707700\n H 4.935655 -0.965908 -3.774409\n H 4.011915 -2.155937 -1.551368"
  },
  {
    "path": "test/qm7/2780.xyz",
    "content": "17\ncharge = 0\n C 2.918370 -1.185693 0.570678\n N 2.347722 -0.044901 0.664634\n N 3.059410 1.066602 0.683540\n C 2.406908 2.311153 1.027951\n C 3.514723 3.324362 0.800892\n C 4.763084 2.568926 1.260529\n C 4.496654 1.118217 0.856675\n H 2.273496 -2.054886 0.537243\n H 3.996198 -1.331029 0.503200\n H 2.073364 2.316546 2.076821\n H 1.530944 2.464407 0.395487\n H 3.356733 4.255292 1.346585\n H 3.585079 3.562355 -0.264043\n H 4.855827 2.637328 2.347579\n H 5.684071 2.961398 0.827910\n H 4.819623 0.406346 1.629650\n H 5.009402 0.837687 -0.072639"
  },
  {
    "path": "test/qm7/2781.xyz",
    "content": "15\ncharge = 0\n C 3.022125 0.957547 0.074292\n N 2.484425 -0.196846 0.197217\n N 3.182282 -1.218601 0.641012\n C 2.567516 -2.519582 0.776997\n C 3.701603 -3.339014 1.296926\n C 4.801819 -2.611065 1.436712\n C 4.572349 -1.191098 1.031253\n H 2.392176 1.755789 -0.296484\n H 4.061180 1.178478 0.317914\n H 2.188912 -2.892724 -0.184592\n H 1.716224 -2.496283 1.471249\n H 3.605866 -4.392870 1.521906\n H 5.758621 -2.967564 1.795194\n H 5.223171 -0.875941 0.199027\n H 4.750620 -0.479636 1.854378"
  },
  {
    "path": "test/qm7/2782.xyz",
    "content": "17\ncharge = 0\n C 1.349438 1.135026 0.235278\n N 2.560892 1.374749 0.531873\n N 3.529513 1.047119 -0.336943\n C 4.839414 0.860715 0.211464\n C 5.287047 -0.492874 0.814181\n C 6.673142 -0.236412 0.193329\n C 6.007256 0.757804 -0.778188\n H 0.582723 1.458398 0.928387\n H 1.047517 0.633143 -0.690131\n H 3.268650 0.377079 -1.057561\n H 5.001404 1.666030 0.930487\n H 4.777656 -1.321859 0.314014\n H 5.208657 -0.628032 1.893607\n H 7.204749 -1.085786 -0.235645\n H 7.338381 0.273907 0.892744\n H 5.690630 0.251524 -1.695353\n H 6.534530 1.673469 -1.048533"
  },
  {
    "path": "test/qm7/2783.xyz",
    "content": "17\ncharge = 0\n C 1.675972 1.269021 1.361279\n N 2.406785 0.271176 1.074087\n N 3.691558 0.470619 0.731535\n C 4.565204 -0.661325 0.949364\n C 4.919132 -0.914680 2.390313\n C 6.204618 -1.601609 2.725297\n C 6.035930 -0.142714 3.026606\n H 0.629724 1.088112 1.575169\n H 2.050610 2.297712 1.387097\n H 4.082219 1.361056 1.032449\n H 5.479958 -0.491972 0.370965\n H 4.063680 -1.531975 0.520281\n H 4.067902 -1.141160 3.024238\n H 6.857731 -1.873234 1.903603\n H 6.216179 -2.299502 3.552900\n H 6.581322 0.562736 2.408920\n H 5.931794 0.158529 4.061387"
  },
  {
    "path": "test/qm7/2784.xyz",
    "content": "15\ncharge = 0\n C 4.448690 1.986052 0.221391\n N 3.965253 1.175112 1.066157\n N 4.786879 0.076547 1.288357\n C 4.289010 -0.729620 2.138964\n C 4.974967 -1.961603 2.535246\n C 5.803686 -2.710947 1.515480\n C 6.485804 -1.979781 2.607543\n H 3.873673 2.876034 -0.015085\n H 5.410968 1.814524 -0.264643\n H 3.320186 -0.503665 2.592768\n H 4.445834 -2.559719 3.266194\n H 5.829633 -2.272152 0.526295\n H 5.768920 -3.792501 1.552407\n H 6.972983 -1.046156 2.357134\n H 6.932914 -2.544827 3.415704"
  },
  {
    "path": "test/qm7/2785.xyz",
    "content": "17\ncharge = 0\n C 2.095043 -0.040874 -0.391244\n N 2.464111 -0.538914 0.914513\n N 1.752709 0.043939 1.902698\n C 1.576216 -0.540982 3.020116\n C 2.790406 -1.921268 1.003317\n C 4.036378 -2.389800 0.324423\n C 3.983457 -2.323018 1.817742\n H 1.971986 1.038929 -0.323344\n H 1.153187 -0.477144 -0.753707\n H 2.882196 -0.271107 -1.109745\n H 1.032200 0.014643 3.775392\n H 1.945678 -1.535542 3.264243\n H 1.938705 -2.606141 1.010483\n H 4.632269 -1.643441 -0.185383\n H 4.015583 -3.360799 -0.153576\n H 4.531535 -1.523133 2.298805\n H 3.929440 -3.248129 2.378396"
  },
  {
    "path": "test/qm7/2786.xyz",
    "content": "17\ncharge = 0\n C 2.451242 -0.279047 -1.070683\n N 3.240562 -0.470651 0.121250\n N 3.689779 0.681670 0.677389\n C 4.738013 0.653163 1.393319\n C 5.277692 1.858252 2.048882\n C 5.872032 2.967585 1.208752\n C 4.578088 3.173365 1.923746\n H 2.044440 -1.243687 -1.379568\n H 3.015738 0.152137 -1.909269\n H 1.619780 0.387546 -0.839647\n H 3.955323 -1.186681 0.022149\n H 5.297112 -0.281592 1.536446\n H 5.789751 1.661060 2.984891\n H 5.834863 2.831286 0.134952\n H 6.758903 3.466995 1.579656\n H 3.671648 3.175744 1.332812\n H 4.568524 3.821054 2.791334"
  },
  {
    "path": "test/qm7/2787.xyz",
    "content": "13\ncharge = 0\n C 1.668595 0.911614 0.178149\n N 2.846220 0.447297 0.151466\n N 3.116814 -0.230244 -1.038844\n C 4.301395 -0.680284 -1.069102\n C 4.794972 -1.416357 -2.274486\n C 5.423356 -2.681725 -1.928187\n C 5.938942 -3.721023 -1.623369\n H 1.357807 1.456652 1.064342\n H 0.972648 0.778940 -0.652086\n H 4.981731 -0.534410 -0.226705\n H 5.529459 -0.785612 -2.792606\n H 3.959213 -1.570705 -2.961275\n H 6.394136 -4.646031 -1.358806"
  },
  {
    "path": "test/qm7/2788.xyz",
    "content": "15\ncharge = 0\n C 1.398004 0.236727 -2.480773\n N 2.561676 0.708617 -2.298709\n N 2.933465 1.087498 -1.062621\n C 4.360814 1.133565 -0.837769\n C 5.003867 2.262098 -1.641303\n C 6.439272 2.330705 -1.435949\n C 7.624245 2.368658 -1.246034\n H 1.105021 -0.019172 -3.491516\n H 0.678826 0.089146 -1.668197\n H 2.399173 0.674550 -0.303921\n H 4.849383 0.183734 -1.090049\n H 4.514191 1.311008 0.228775\n H 4.539696 3.212177 -1.358998\n H 4.785884 2.105516 -2.701413\n H 8.675603 2.409172 -1.086822"
  },
  {
    "path": "test/qm7/2789.xyz",
    "content": "17\ncharge = 0\n C 1.946745 -0.758233 0.675992\n N 3.331075 -0.454627 0.463748\n N 3.725381 -0.105052 -0.747395\n C 4.968768 0.173512 -0.964620\n C 5.999770 0.115534 0.116999\n C 5.292275 0.545100 -2.327554\n C 6.488295 0.877403 -2.818224\n H 1.806612 -1.023930 1.724434\n H 1.621167 -1.602072 0.059369\n H 1.307406 0.100842 0.448992\n H 3.983547 -0.509619 1.229966\n H 5.754710 0.804858 0.934069\n H 6.988530 0.381537 -0.249560\n H 6.067102 -0.891819 0.545412\n H 4.429609 0.537719 -2.988353\n H 7.387416 0.904241 -2.213279\n H 6.602491 1.137598 -3.862994"
  },
  {
    "path": "test/qm7/2790.xyz",
    "content": "15\ncharge = 0\n C 1.384315 -0.430179 0.213763\n N 2.820768 -0.462146 0.095375\n N 3.322626 0.180431 -0.961386\n C 4.576622 0.473227 -0.967675\n C 5.510448 0.161241 0.164933\n C 5.099238 1.110790 -2.125925\n C 5.608957 1.654435 -3.071362\n H 1.078376 -1.137175 0.986572\n H 0.947849 -0.739630 -0.735571\n H 0.995241 0.564213 0.466190\n H 3.330882 -0.382107 0.967786\n H 5.518173 -0.914603 0.372694\n H 5.206610 0.673817 1.086324\n H 6.524742 0.475408 -0.070872\n H 6.037563 2.134270 -3.918746"
  },
  {
    "path": "test/qm7/2791.xyz",
    "content": "17\ncharge = 0\n C 2.138758 -1.183631 -0.697616\n N 3.445371 -0.603405 -0.634844\n N 3.566480 0.706401 -0.499400\n C 4.734848 1.232086 -0.442056\n C 4.897273 2.654719 -0.295020\n C 6.079313 3.274973 -0.227971\n C 6.263170 4.743604 -0.076106\n H 2.245733 -2.263391 -0.808567\n H 1.567906 -0.805893 -1.552648\n H 1.563750 -0.987806 0.213794\n H 4.269373 -1.185220 -0.692146\n H 5.638341 0.610948 -0.503732\n H 3.975207 3.228954 -0.238280\n H 6.985644 2.673501 -0.287574\n H 5.303676 5.262079 -0.025281\n H 6.832100 5.162820 -0.913242\n H 6.827347 4.982951 0.831991"
  },
  {
    "path": "test/qm7/2792.xyz",
    "content": "19\ncharge = 0\n C 2.255659 0.937166 1.564782\n N 3.172144 0.506194 0.555135\n N 3.717824 -0.702318 0.647687\n C 4.536444 -1.105021 -0.239287\n C 5.168771 -2.457817 -0.167038\n C 4.779801 -3.305378 -1.376263\n C 6.687151 -2.343083 -0.051903\n H 1.919451 1.944977 1.316848\n H 2.722774 0.968297 2.555469\n H 1.374285 0.288646 1.621344\n H 3.407294 1.108391 -0.220183\n H 4.806552 -0.465583 -1.093635\n H 4.779961 -2.933571 0.738636\n H 5.114931 -2.834896 -2.306291\n H 3.697033 -3.434233 -1.436432\n H 5.240284 -4.295649 -1.323240\n H 7.106661 -1.830039 -0.923347\n H 7.150278 -3.332018 0.002975\n H 6.974302 -1.780775 0.839141"
  },
  {
    "path": "test/qm7/2793.xyz",
    "content": "17\ncharge = 0\n C 3.015548 -0.902444 -0.739031\n N 4.186973 -0.183552 -0.338964\n N 4.058589 1.007272 0.217605\n C 5.102830 1.656336 0.578353\n C 5.003594 2.965762 1.192395\n C 3.637367 3.540000 1.393620\n C 6.114828 3.616727 1.557392\n H 3.326173 -1.853642 -1.172880\n H 2.440724 -0.353301 -1.492237\n H 2.358346 -1.111726 0.111614\n H 5.105921 -0.579858 -0.478643\n H 6.107272 1.239083 0.432694\n H 3.030031 2.881865 2.019845\n H 3.111363 3.629002 0.439913\n H 3.694384 4.523187 1.861494\n H 7.097896 3.184499 1.403594\n H 6.071070 4.596090 2.018246"
  },
  {
    "path": "test/qm7/2794.xyz",
    "content": "15\ncharge = 0\n C 1.026305 0.356330 -0.326792\n N 2.458756 0.233951 -0.234503\n N 3.090517 1.252910 0.354726\n C 4.255520 1.047052 0.847486\n C 5.016217 2.090800 1.423220\n C 5.716929 2.931236 1.930008\n C 6.539588 3.959551 2.533235\n H 0.647951 -0.423986 -0.989131\n H 0.786208 1.327352 -0.759653\n H 0.520189 0.274992 0.644143\n H 2.802950 -0.694369 -0.004765\n H 4.708537 0.048091 0.829641\n H 7.506269 4.037991 2.028295\n H 6.729496 3.745077 3.588521\n H 6.048758 4.934021 2.471749"
  },
  {
    "path": "test/qm7/2795.xyz",
    "content": "17\ncharge = 0\n C 3.796737 -1.366764 0.961014\n N 4.441602 -0.657882 -0.116905\n N 4.313105 0.686830 -0.053916\n C 4.390642 1.366364 -1.123642\n C 4.329101 2.859880 -1.098419\n C 3.157225 3.387130 -1.868009\n C 3.238498 4.154093 -2.946083\n H 4.066099 -2.422506 0.897025\n H 2.701602 -1.279298 0.951966\n H 4.163793 -0.973179 1.909183\n H 4.259405 -1.052161 -1.036131\n H 4.503982 0.880629 -2.102464\n H 5.252063 3.278010 -1.517197\n H 4.267638 3.169314 -0.050818\n H 2.178275 3.089325 -1.497207\n H 4.198013 4.468525 -3.346015\n H 2.352230 4.501491 -3.464383"
  },
  {
    "path": "test/qm7/2796.xyz",
    "content": "15\ncharge = 0\n C 1.773661 0.859782 0.474440\n N 3.054904 0.197749 0.519125\n N 3.258550 -0.689909 -0.477327\n C 4.444150 -0.963276 -0.833595\n C 4.694064 -2.017783 -1.868859\n C 5.538461 -1.545276 -2.956798\n C 6.243181 -1.141376 -3.840502\n H 1.650499 1.445365 1.387060\n H 0.989338 0.103398 0.440121\n H 1.652876 1.523221 -0.392304\n H 3.837937 0.822630 0.691623\n H 5.316234 -0.460838 -0.398266\n H 3.728452 -2.354946 -2.254613\n H 5.176075 -2.889001 -1.406001\n H 6.862708 -0.787640 -4.630114"
  },
  {
    "path": "test/qm7/2797.xyz",
    "content": "12\ncharge = 0\n C 1.451026 -0.214009 -0.504438\n N 2.693608 -0.080602 -0.299663\n N 2.961794 0.887699 0.668985\n C 4.204782 1.033944 0.861279\n C 4.678118 2.008359 1.895462\n C 5.697161 2.910403 1.378245\n N 6.504304 3.614692 0.962798\n H 1.135194 -0.943500 -1.243872\n H 0.706340 0.375504 0.032833\n H 4.941156 0.454512 0.300373\n H 5.111419 1.460884 2.741295\n H 3.827878 2.582303 2.269384"
  },
  {
    "path": "test/qm7/2798.xyz",
    "content": "12\ncharge = 0\n C 0.918048 -1.762898 -1.368535\n N 2.180994 -1.850549 -1.451492\n N 2.923658 -1.059736 -0.667383\n C 4.283277 -1.100088 -0.703625\n C 5.031038 -1.895179 -1.487860\n C 6.440375 -1.840142 -1.429563\n N 7.594039 -1.807692 -1.394299\n H 0.325963 -2.406286 -2.006716\n H 0.406537 -1.074113 -0.689186\n H 2.468174 -0.416147 -0.032516\n H 4.751596 -0.405748 -0.015697\n H 4.572262 -2.591412 -2.177639"
  },
  {
    "path": "test/qm7/2799.xyz",
    "content": "14\ncharge = 0\n C 1.127004 1.719840 -0.822889\n N 2.346981 1.987658 -0.604039\n N 2.981134 1.380907 0.419745\n C 4.418779 1.336623 0.295959\n C 4.998514 2.746442 0.401692\n C 6.445249 2.746774 0.275734\n N 7.590562 2.722612 0.178813\n H 0.625302 2.252230 -1.621488\n H 0.560888 0.987902 -0.237832\n H 2.561080 0.512170 0.736631\n H 4.743353 0.879467 -0.647431\n H 4.798484 0.719658 1.112578\n H 4.721701 3.191181 1.361160\n H 4.569269 3.371825 -0.384723"
  },
  {
    "path": "test/qm7/2800.xyz",
    "content": "14\ncharge = 0\n C 1.214227 -0.154744 0.503774\n N 2.648822 -0.247004 0.402354\n N 3.138270 -0.754901 -0.712343\n C 4.393096 -0.613944 -0.967442\n C 5.367239 0.119492 -0.098318\n C 4.868782 -1.228750 -2.162364\n N 5.318036 -1.697629 -3.115345\n H 0.942597 0.001761 1.548489\n H 0.780121 -1.094396 0.164511\n H 0.798412 0.660869 -0.099148\n H 3.190984 0.455445 0.891019\n H 5.410552 -0.330640 0.899754\n H 5.080311 1.171375 0.020918\n H 6.366940 0.095087 -0.527051"
  },
  {
    "path": "test/qm7/2801.xyz",
    "content": "14\ncharge = 0\n C 2.136105 -1.050662 -0.280868\n N 2.894139 0.118033 -0.664224\n N 3.453541 0.050842 -1.878960\n C 4.354808 0.881991 -2.221070\n C 4.878916 2.008875 -1.363147\n C 5.566769 1.555336 -0.160327\n N 6.077812 1.173538 0.796920\n H 2.765020 -1.933897 -0.118736\n H 1.414761 -1.275279 -1.065997\n H 1.593535 -0.828305 0.638945\n H 3.471564 0.495855 0.079646\n H 4.736934 0.790409 -3.230910\n H 4.046412 2.651414 -1.046146\n H 5.566674 2.629630 -1.940226"
  },
  {
    "path": "test/qm7/2802.xyz",
    "content": "14\ncharge = 0\n N 0.032770 0.027045 -1.340421\n C 0.019705 -1.071835 -0.347981\n C 1.248057 -0.641965 0.463848\n C 1.214307 0.681412 0.491418\n C -0.035226 1.081549 -0.303096\n C -1.252193 0.619182 0.525473\n C -1.218373 -0.706999 0.497815\n H -0.858047 0.014610 -1.834128\n H 0.045472 -2.071280 -0.777859\n H 1.944804 -1.317481 0.938257\n H 1.876232 1.371219 0.994273\n H -0.060892 2.098041 -0.690954\n H -1.920693 1.266828 1.075743\n H -1.852422 -1.410227 1.019913"
  },
  {
    "path": "test/qm7/2803.xyz",
    "content": "14\ncharge = 0\n N -1.346469 0.808438 0.652800\n C -1.157804 -0.385701 -0.155532\n C -0.234813 -1.425193 0.281044\n C 1.057776 -1.155065 0.549859\n C 1.643601 0.108877 0.187563\n C 0.917220 1.060318 -0.431429\n C -0.532414 0.963619 -0.542306\n H -0.736578 0.758471 1.465518\n H -2.060735 -0.700085 -0.669440\n H -0.614917 -2.437033 0.371454\n H 1.706377 -1.936943 0.928781\n H 2.713795 0.236597 0.305760\n H 1.404756 1.920383 -0.877603\n H -1.016794 1.552097 -1.315167"
  },
  {
    "path": "test/qm7/2804.xyz",
    "content": "16\ncharge = 0\n N 0.693017 0.078144 -0.546670\n C 1.965094 -0.014964 0.093485\n C 2.400721 -1.306952 0.837208\n C 3.780777 -0.590727 0.801186\n C 3.367545 -0.095142 -0.610197\n C 3.466277 0.650129 1.630660\n C 2.276496 1.024893 1.168908\n H 0.594633 -0.619116 -1.273089\n H 0.560138 0.987479 -0.971762\n H 2.363681 -2.196990 0.201042\n H 1.949862 -1.496142 1.812401\n H 4.712303 -1.122979 0.979007\n H 3.411554 -0.878797 -1.373127\n H 3.810511 0.836452 -0.967811\n H 4.081424 1.087586 2.403939\n H 1.634286 1.845326 1.458310"
  },
  {
    "path": "test/qm7/2805.xyz",
    "content": "18\ncharge = 0\n N 1.605499 -0.425413 -0.638247\n C 2.831429 0.020818 -0.050837\n C 3.660369 -1.020314 0.631682\n C 4.146593 -0.407448 -0.650010\n C 5.131487 0.741577 -0.540415\n C 4.263461 1.979510 -0.267870\n C 3.014762 1.456399 0.452621\n H 0.864511 -0.464481 0.051533\n H 1.304472 0.200264 -1.376134\n H 3.291673 -2.037602 0.581989\n H 4.171380 -0.754862 1.551745\n H 4.145755 -1.036133 -1.531983\n H 5.721341 0.855765 -1.452490\n H 5.841975 0.572494 0.275531\n H 3.962830 2.417204 -1.225023\n H 4.789883 2.758545 0.288987\n H 2.130238 2.056178 0.224584\n H 3.143043 1.480919 1.540234"
  },
  {
    "path": "test/qm7/2806.xyz",
    "content": "16\ncharge = 0\n N 1.617005 0.211582 0.954940\n C 2.727569 -0.129539 0.113909\n C 3.350517 0.871550 -0.818174\n C 4.119084 0.381804 0.388256\n C 5.028327 -0.759224 0.126389\n C 4.352273 -1.834087 -0.274331\n C 2.869201 -1.596842 -0.270384\n H 1.858319 0.938819 1.613888\n H 0.826553 0.536484 0.412181\n H 2.949364 1.877991 -0.770303\n H 3.699887 0.553939 -1.794759\n H 4.319624 1.080624 1.193600\n H 6.106005 -0.693554 0.218560\n H 4.799277 -2.774860 -0.573492\n H 2.363023 -2.219338 0.476036\n H 2.408572 -1.823260 -1.238607"
  },
  {
    "path": "test/qm7/2807.xyz",
    "content": "18\ncharge = 0\n N 1.011798 -0.076262 -0.077625\n C 2.432601 0.061808 -0.112896\n C 3.393941 -0.549163 -1.178429\n C 4.439425 -0.309666 -0.073084\n C 3.318244 -0.650572 0.930466\n C 4.473665 1.219186 0.000890\n C 2.950894 1.498567 -0.027352\n H 0.728517 -1.036221 -0.226991\n H 0.568502 0.492418 -0.788716\n H 3.516669 -0.026290 -2.131691\n H 3.193395 -1.610063 -1.344306\n H 5.391650 -0.837418 -0.062659\n H 3.366205 -0.225300 1.936343\n H 3.114344 -1.722773 0.977392\n H 5.000505 1.661436 -0.847898\n H 4.949251 1.578563 0.916253\n H 2.642835 2.091521 -0.893549\n H 2.584858 1.997238 0.872645"
  },
  {
    "path": "test/qm7/2808.xyz",
    "content": "17\ncharge = 0\n N 1.497037 -0.028817 -0.735782\n C 2.773296 0.185786 -0.114763\n C 3.536411 -0.909452 0.594205\n C 4.037428 -0.336193 -0.705498\n N 5.044514 0.695793 -0.601942\n C 4.328942 1.969717 -0.510021\n C 3.091462 1.616425 0.314277\n H 1.521901 -0.835118 -1.346305\n H 0.783482 -0.206088 -0.037431\n H 3.101222 -1.903385 0.568783\n H 4.103513 -0.665176 1.485563\n H 4.025476 -0.958080 -1.596378\n H 5.694916 0.667740 -1.373496\n H 4.012050 2.345338 -1.495279\n H 4.954390 2.733008 -0.039718\n H 2.249734 2.272099 0.090617\n H 3.305227 1.676103 1.384779"
  },
  {
    "path": "test/qm7/2809.xyz",
    "content": "17\ncharge = 0\n N 1.067294 -0.146481 0.081136\n C 2.483573 0.000715 0.042715\n C 3.482459 -0.606947 -0.982564\n N 4.517465 -0.412703 0.082190\n C 3.409482 -0.703703 1.050820\n C 4.526403 1.069555 0.152630\n C 3.018716 1.427660 0.127155\n H 0.781628 -1.099735 -0.101084\n H 0.606129 0.455918 -0.588321\n H 3.677513 -0.083609 -1.923407\n H 3.321327 -1.672240 -1.162475\n H 3.530491 -0.274438 2.048958\n H 3.242848 -1.781100 1.116181\n H 5.080788 1.470984 -0.697415\n H 5.027013 1.387792 1.068446\n H 2.730188 2.027686 -0.740593\n H 2.672105 1.936025 1.029328"
  },
  {
    "path": "test/qm7/2810.xyz",
    "content": "17\ncharge = 0\n N 1.529976 -0.375176 -0.677210\n C 2.762929 0.009007 -0.063935\n C 3.569276 -1.071954 0.581252\n C 4.075985 -0.405445 -0.664697\n C 5.030814 0.766228 -0.484957\n N 4.217754 1.945694 -0.163415\n C 3.005984 1.428790 0.475001\n H 0.784972 -0.437726 0.005964\n H 1.245285 0.291560 -1.384851\n H 3.193565 -2.083466 0.485095\n H 4.072035 -0.849495 1.517535\n H 4.089002 -0.983250 -1.580599\n H 5.628283 0.953993 -1.379156\n H 5.730956 0.576637 0.336815\n H 3.948814 2.384658 -1.035671\n H 2.154631 2.080176 0.264587\n H 3.144830 1.415459 1.562734"
  },
  {
    "path": "test/qm7/2811.xyz",
    "content": "17\ncharge = 0\n N 1.090018 0.027675 -0.014068\n C 2.513329 0.108067 -0.012412\n C 3.495551 -0.520767 -1.053087\n C 4.494316 -0.263091 0.092151\n C 3.354863 -0.623274 1.057519\n N 4.534239 1.201348 0.229658\n C 3.092200 1.517942 0.108374\n H 0.772834 -0.926596 -0.124899\n H 0.687098 0.578108 -0.762604\n H 3.657665 0.001223 -2.001116\n H 3.288017 -1.579447 -1.221475\n H 5.472832 -0.735950 0.145368\n H 3.388777 -0.200828 2.062906\n H 3.149367 -1.694570 1.082143\n H 5.049190 1.605758 -0.543165\n H 2.864009 2.130419 -0.771116\n H 2.713596 2.032583 0.995943"
  },
  {
    "path": "test/qm7/2812.xyz",
    "content": "16\ncharge = 0\n N 0.867231 -0.154701 -0.301599\n C 2.216654 0.218458 -0.030917\n C 3.490890 -0.543427 -0.579434\n C 4.215643 0.810644 -0.358313\n C 2.855630 1.376198 -0.853160\n C 2.818593 0.783741 -2.258087\n C 3.236089 -0.470021 -2.076493\n H 0.577227 -0.940207 0.265675\n H 0.758449 -0.405857 -1.277980\n H 2.322674 0.402150 1.042419\n H 3.849087 -1.478077 -0.149033\n H 5.085754 1.009107 -0.984507\n H 4.422747 1.031667 0.692410\n H 2.559781 2.414731 -0.713624\n H 2.518279 1.288581 -3.165274\n H 3.362862 -1.265286 -2.797495"
  },
  {
    "path": "test/qm7/2813.xyz",
    "content": "18\ncharge = 0\n N 1.145500 -0.014580 0.100324\n C 2.589659 -0.004226 0.054966\n C 3.174280 1.047024 -0.921739\n C 2.816731 0.060704 -2.054595\n C 3.186787 -0.987510 -0.982974\n C 4.683463 -0.743617 -0.797845\n C 4.673899 0.810832 -0.750997\n H 0.798935 0.781917 0.620417\n H 0.809062 -0.846248 0.569537\n H 3.067996 -0.031108 1.047131\n H 2.819854 2.078743 -0.918694\n H 3.420064 0.091829 -2.965638\n H 1.754214 0.061068 -2.282970\n H 2.845088 -2.021837 -1.042115\n H 5.271459 -1.137566 -1.629418\n H 5.066998 -1.186479 0.124716\n H 5.256780 1.261348 -1.557056\n H 5.052231 1.201996 0.196741"
  },
  {
    "path": "test/qm7/2814.xyz",
    "content": "17\ncharge = 0\n N 1.038438 0.116930 0.132911\n C 2.468517 0.045163 0.009592\n C 3.085838 -0.930808 -1.034568\n C 4.588233 -0.696066 -0.848258\n C 4.564943 0.856762 -0.829992\n C 3.055911 1.052370 -0.999968\n N 2.667051 0.070896 -2.050314\n H 0.683159 -0.689057 0.632726\n H 0.630685 0.105876 -0.795806\n H 2.928209 0.034532 1.001293\n H 2.728538 -1.954971 -1.154160\n H 5.176354 -1.105127 -1.673111\n H 4.970064 -1.127692 0.080409\n H 5.127017 1.300970 -1.654616\n H 4.944616 1.281337 0.102169\n H 2.663057 2.066105 -1.081144\n H 3.264261 0.093779 -2.874461"
  },
  {
    "path": "test/qm7/2815.xyz",
    "content": "18\ncharge = 0\n N 0.816557 0.044870 -0.062447\n C 2.229176 0.085851 0.152399\n C 3.234370 -0.845096 -0.487398\n C 2.763225 -1.668966 -1.669791\n C 2.839428 -0.728649 -2.882434\n C 2.702332 0.697031 -2.323974\n C 3.171976 0.615446 -0.881419\n H 0.406837 -0.790547 0.336942\n H 0.576890 0.063794 -1.043958\n H 2.475831 0.378894 1.168988\n H 4.044590 -1.221508 0.126384\n H 1.737228 -2.023168 -1.513921\n H 3.382553 -2.557381 -1.805809\n H 2.096011 -0.959720 -3.650227\n H 3.823213 -0.831495 -3.349763\n H 1.671921 1.063699 -2.397756\n H 3.309620 1.409224 -2.885940\n H 3.933032 1.313211 -0.553197"
  },
  {
    "path": "test/qm7/2816.xyz",
    "content": "16\ncharge = 0\n N 1.114277 0.111356 -0.589401\n C 2.275424 0.072968 0.239280\n C 3.503229 0.824959 -0.177856\n C 3.608144 1.278714 -1.623866\n C 3.651163 -0.001085 -2.407971\n C 3.618742 -1.069085 -1.617192\n C 3.508924 -0.691781 -0.189009\n H 0.537271 0.911441 -0.364171\n H 0.551428 -0.722170 -0.480830\n H 2.126145 0.053111 1.320062\n H 4.037953 1.377629 0.584508\n H 4.507122 1.884103 -1.784920\n H 2.752475 1.893972 -1.925412\n H 3.662949 -0.026110 -3.491363\n H 3.629519 -2.098267 -1.955995\n H 4.020424 -1.274464 0.568535"
  },
  {
    "path": "test/qm7/2817.xyz",
    "content": "17\ncharge = 0\n N 0.754618 0.099662 -0.204271\n C 2.154457 0.102048 0.081307\n C 3.160932 -0.856429 -0.520082\n C 2.712392 -1.666389 -1.719124\n C 2.759419 -0.667871 -2.888720\n N 2.756277 0.676461 -2.308316\n C 3.148582 0.594123 -0.930611\n H 0.294829 -0.695911 0.221621\n H 0.580588 0.047371 -1.199876\n H 2.367210 0.403219 1.102739\n H 3.948692 -1.243591 0.114578\n H 1.701837 -2.064773 -1.574201\n H 3.371652 -2.519771 -1.888138\n H 1.926996 -0.788704 -3.587396\n H 3.681992 -0.813748 -3.462390\n H 1.881141 1.163166 -2.443040\n H 3.929078 1.274238 -0.605301"
  },
  {
    "path": "test/qm7/2818.xyz",
    "content": "17\ncharge = 0\n N 1.085558 0.044693 -0.057039\n C 2.528314 0.066537 -0.086512\n C 3.119552 1.118193 -1.064766\n C 2.757793 0.135423 -2.202152\n C 3.155640 -0.892761 -1.122520\n N 4.582938 -0.652469 -0.874000\n C 4.607070 0.836555 -0.881126\n H 0.728893 0.850958 0.440705\n H 0.752921 -0.776764 0.432600\n H 3.010476 0.026437 0.900260\n H 2.794975 2.159035 -1.056708\n H 3.360045 0.164901 -3.114115\n H 1.693748 0.134282 -2.423173\n H 2.890221 -1.949039 -1.170353\n H 5.130560 -1.013318 -1.645382\n H 5.211856 1.244266 -1.696404\n H 4.997751 1.224481 0.064275"
  },
  {
    "path": "test/qm7/2819.xyz",
    "content": "17\ncharge = 0\n N 0.653088 -0.052944 -0.160451\n C 2.067444 0.066551 0.028350\n C 3.084752 -0.852078 -0.590742\n C 2.675532 -1.674457 -1.792912\n N 2.119011 -0.754783 -2.784435\n C 2.572231 0.596634 -2.458035\n C 3.019252 0.588512 -1.012599\n H 0.356433 -0.991985 -0.382618\n H 0.284732 0.589417 -0.846609\n H 2.337082 0.374101 1.036405\n H 3.887901 -1.222634 0.035238\n H 1.944616 -2.457833 -1.562468\n H 3.561985 -2.181804 -2.191355\n H 1.112270 -0.788526 -2.743108\n H 1.773101 1.316648 -2.667772\n H 3.422742 0.881636 -3.088422\n H 3.773039 1.303346 -0.704366"
  },
  {
    "path": "test/qm7/2820.xyz",
    "content": "15\ncharge = 0\n N 0.984871 -0.133215 -0.394859\n C 2.342085 0.145527 -0.083466\n C 3.595766 -0.619523 -0.678777\n N 4.328325 0.631176 -0.344756\n C 3.085492 1.287898 -0.837710\n C 2.976690 0.798213 -2.285888\n C 3.324595 -0.485191 -2.176026\n H 0.616258 -0.889139 0.165223\n H 0.867521 -0.358724 -1.375774\n H 2.461254 0.263625 0.994484\n H 3.971329 -1.562123 -0.281112\n H 5.106252 0.785690 -0.983377\n H 2.926652 2.342265 -0.615296\n H 2.660424 1.365078 -3.149986\n H 3.367197 -1.261066 -2.927469"
  },
  {
    "path": "test/qm7/2821.xyz",
    "content": "18\ncharge = 0\n N 0.852708 0.369437 -0.215208\n C 2.272221 0.289099 -0.022194\n C 3.141371 -0.765071 -0.655473\n C 3.182752 0.662629 -1.139246\n C 4.394347 1.513831 -0.968121\n C 4.278310 2.920823 -0.463533\n C 4.945783 1.874720 0.376766\n H 0.381257 -0.389497 0.262619\n H 0.617765 0.297816 -1.197002\n H 2.569833 0.604973 0.972717\n H 2.660712 -1.502969 -1.287702\n H 3.996063 -1.126937 -0.094922\n H 2.670200 0.834007 -2.084130\n H 5.143984 1.355879 -1.738714\n H 3.293161 3.249872 -0.154833\n H 4.891851 3.689356 -0.917115\n H 4.425079 1.533757 1.263199\n H 6.022604 1.913966 0.484891"
  },
  {
    "path": "test/qm7/2822.xyz",
    "content": "18\ncharge = 0\n N 0.839750 0.278074 -0.000585\n C 2.250431 0.013616 0.085725\n C 2.923720 -0.844276 -0.952681\n C 3.143609 0.643413 -0.935321\n C 2.774648 -0.073408 1.488009\n C 2.291132 0.871733 2.541453\n C 1.914594 -0.578280 2.605199\n H 0.616161 0.888343 -0.772446\n H 0.302467 -0.572822 -0.099403\n H 2.303512 -1.248896 -1.743900\n H 3.740083 -1.486328 -0.642833\n H 4.105327 1.017438 -0.605329\n H 2.683350 1.231031 -1.721943\n H 3.823465 -0.349264 1.540146\n H 1.507972 1.560049 2.249460\n H 3.007247 1.254540 3.258032\n H 0.884619 -0.820734 2.374696\n H 2.372305 -1.203029 3.362332"
  },
  {
    "path": "test/qm7/2823.xyz",
    "content": "17\ncharge = 0\n N 1.130543 -0.238740 0.249811\n C 2.532273 -0.265865 -0.050411\n C 3.081858 -0.534803 -1.425115\n C 3.140840 0.850428 -0.830493\n C 4.443951 1.438965 -0.428327\n C 4.914110 2.697978 -1.036685\n N 4.488579 2.664746 0.361413\n H 0.745219 -1.175934 0.249769\n H 0.622509 0.292485 -0.446254\n H 3.130421 -0.633284 0.778274\n H 2.371804 -0.706475 -2.225689\n H 4.012664 -1.083465 -1.517979\n H 2.435269 1.569839 -1.243296\n H 5.192646 0.708633 -0.128142\n H 4.264359 3.168702 -1.768993\n H 5.973397 2.873744 -1.190725\n H 3.553037 3.046766 0.456662"
  },
  {
    "path": "test/qm7/2824.xyz",
    "content": "17\ncharge = 0\n N 0.835176 0.353768 -0.061558\n C 2.254520 0.184816 0.082886\n C 2.959421 -0.726435 -0.873541\n C 3.208502 0.753500 -0.930801\n C 2.715569 0.152477 1.509042\n C 2.009489 0.917777 2.550981\n N 1.914012 -0.541167 2.504177\n H 0.578364 1.314943 -0.239823\n H 0.453058 -0.224778 -0.794273\n H 2.376658 -1.170832 -1.672472\n H 3.740933 -1.366127 -0.481994\n H 2.781141 1.302444 -1.761367\n H 4.165426 1.126240 -0.584514\n H 3.787199 0.004149 1.621033\n H 1.135688 1.487006 2.250310\n H 2.558586 1.320972 3.395102\n H 1.026278 -0.774953 2.063291"
  },
  {
    "path": "test/qm7/2825.xyz",
    "content": "18\ncharge = 0\n N 0.760369 0.199595 -1.341075\n C 1.860858 -0.009683 -0.445196\n C 2.782569 -1.200121 -0.520674\n C 3.256549 0.168095 -0.929548\n C 4.280622 0.904354 -0.099300\n C 5.682158 0.487145 -0.405752\n C 6.538858 -0.013210 0.473124\n H 0.014214 -0.460196 -1.155193\n H 1.047215 0.064009 -2.302151\n H 1.661533 0.369353 0.553268\n H 2.597308 -1.927659 -1.302622\n H 3.177003 -1.616004 0.400243\n H 3.354334 0.323815 -2.001898\n H 4.075713 0.742999 0.963928\n H 4.173011 1.981562 -0.281140\n H 5.998690 0.604919 -1.441338\n H 6.265149 -0.149245 1.515241\n H 7.544228 -0.301027 0.187983"
  },
  {
    "path": "test/qm7/2826.xyz",
    "content": "16\ncharge = 0\n N 0.898464 0.118831 -0.050745\n C 2.328097 0.075776 0.018800\n C 3.171855 -0.863289 -0.808385\n C 3.143392 0.610288 -1.104662\n C 4.370586 1.451890 -0.842591\n C 4.074374 2.867728 -0.684582\n C 3.816735 4.033842 -0.563409\n H 0.488758 -0.737819 0.300687\n H 0.580703 0.243723 -1.002698\n H 2.708649 0.293520 1.013020\n H 2.658206 -1.525099 -1.495798\n H 4.072530 -1.277039 -0.367577\n H 2.584706 0.907737 -1.987614\n H 5.086525 1.325660 -1.663040\n H 4.874582 1.087587 0.059477\n H 3.586747 5.066656 -0.450682"
  },
  {
    "path": "test/qm7/2827.xyz",
    "content": "17\ncharge = 0\n N 1.118531 -0.355618 0.347476\n C 2.530428 -0.364146 0.096979\n C 3.136619 -0.544698 -1.274060\n C 3.165769 0.791109 -0.588204\n N 4.421135 1.263649 -0.099195\n C 4.995926 2.393902 -0.800473\n C 4.408853 2.559318 0.548507\n H 0.733274 -1.288097 0.254575\n H 0.636503 0.232219 -0.320868\n H 3.110988 -0.772616 0.917094\n H 2.462161 -0.663637 -2.114181\n H 4.078113 -1.074759 -1.350567\n H 2.482834 1.553190 -0.978318\n H 4.437911 2.804297 -1.638504\n H 6.072308 2.371985 -0.931759\n H 3.456990 3.079839 0.616764\n H 5.049738 2.659161 1.417646"
  },
  {
    "path": "test/qm7/2828.xyz",
    "content": "18\ncharge = 0\n N 1.039908 0.105877 0.097659\n C 2.493482 0.097561 0.085498\n C 3.073901 -1.042034 0.964903\n C 3.865057 -0.204591 1.970556\n C 4.546422 0.829097 1.045912\n C 3.091861 1.295812 0.831401\n C 2.858851 0.916494 2.307761\n H 0.678866 -0.766894 -0.268326\n H 0.684300 0.843602 -0.499261\n H 2.910922 0.050473 -0.931545\n H 3.706977 -1.730500 0.400203\n H 2.273170 -1.614037 1.440404\n H 4.416311 -0.738812 2.744575\n H 5.104663 0.459342 0.180549\n H 5.140271 1.559803 1.597153\n H 2.853362 2.285959 0.439859\n H 1.847151 0.633903 2.601790\n H 3.276114 1.655854 2.993408"
  },
  {
    "path": "test/qm7/2829.xyz",
    "content": "17\ncharge = 0\n N 1.083372 0.132573 0.059541\n C 2.534225 0.095368 -0.020821\n C 3.120020 -1.044612 0.848929\n C 3.875569 -0.177831 1.866067\n C 4.605979 0.821757 0.951479\n C 3.154785 1.278464 0.746731\n N 2.937797 0.934733 2.171285\n H 0.683131 -0.743060 -0.253882\n H 0.707979 0.861513 -0.535939\n H 2.913300 0.052484 -1.052005\n H 3.771765 -1.721437 0.291647\n H 2.328977 -1.633287 1.320959\n H 4.365849 -0.676044 2.702759\n H 5.158499 0.433241 0.094246\n H 5.187304 1.549799 1.514058\n H 2.891341 2.284319 0.414673\n H 1.981516 0.618818 2.331453"
  },
  {
    "path": "test/qm7/2830.xyz",
    "content": "18\ncharge = 0\n N 1.173274 0.189158 0.561178\n C 2.568958 0.014874 0.176283\n C 2.892616 -1.381626 -0.394849\n C 2.546967 -1.289273 -1.872284\n C 3.595317 -0.736411 -2.786824\n C 2.540898 0.176107 -2.242840\n C 2.879784 0.965867 -0.987672\n H 0.911081 -0.502212 1.254613\n H 0.577954 0.027973 -0.245337\n H 3.179762 0.239825 1.056076\n H 2.316405 -2.156660 0.116224\n H 3.951745 -1.625167 -0.253528\n H 1.815720 -1.970398 -2.290466\n H 3.542673 -1.002467 -3.836089\n H 4.604400 -0.634149 -2.398960\n H 1.805783 0.571768 -2.933446\n H 2.288860 1.878700 -0.896868\n H 3.934703 1.256091 -0.979403"
  },
  {
    "path": "test/qm7/2831.xyz",
    "content": "15\ncharge = 0\n N 1.606848 0.165601 1.061725\n C 2.388416 -0.018622 0.077512\n C 2.968862 -1.308482 -0.481358\n C 4.117392 -0.859049 -1.351580\n C 5.175528 0.011537 -0.729974\n C 4.017295 0.631578 -1.457424\n N 2.884458 1.015441 -0.679375\n H 1.334384 -0.722630 1.470872\n H 2.206631 -1.821787 -1.075260\n H 3.262193 -1.976856 0.331051\n H 4.385475 -1.450843 -2.216745\n H 6.145330 0.025470 -1.212610\n H 5.197242 0.109647 0.350084\n H 4.166091 1.154754 -2.393784\n H 2.818144 1.940351 -0.284323"
  },
  {
    "path": "test/qm7/2832.xyz",
    "content": "17\ncharge = 0\n N 1.130182 0.161590 0.377217\n C 2.523173 0.020114 -0.018435\n C 2.920066 -1.389144 -0.503702\n C 2.560322 -1.363801 -1.976098\n C 3.528585 -0.776003 -2.918159\n N 2.428050 0.035785 -2.419337\n C 2.780914 0.874210 -1.259706\n H 0.896515 -0.495859 1.111524\n H 0.522637 -0.040692 -0.409482\n H 3.142697 0.342903 0.823640\n H 2.380838 -2.165926 0.041634\n H 3.989841 -1.567175 -0.355350\n H 1.804198 -2.049611 -2.344934\n H 3.486209 -1.014434 -3.976311\n H 4.526338 -0.564924 -2.538202\n H 2.155580 1.768371 -1.250967\n H 3.827955 1.191497 -1.307841"
  },
  {
    "path": "test/qm7/2833.xyz",
    "content": "17\ncharge = 0\n N 1.148386 0.084762 0.545586\n C 2.532924 -0.093534 0.122080\n C 2.841401 -1.498003 -0.451090\n C 2.586672 -1.375809 -1.938412\n N 3.715256 -0.783693 -2.661444\n C 2.576653 0.062769 -2.295632\n C 2.819745 0.873869 -1.040000\n H 0.903933 -0.603727 1.248343\n H 0.525694 -0.072694 -0.240590\n H 3.164218 0.125566 0.987462\n H 2.209580 -2.255563 0.019020\n H 3.885001 -1.777947 -0.280919\n H 1.961805 -2.095713 -2.455478\n H 3.659082 -1.028654 -3.645116\n H 1.945261 0.449574 -3.088108\n H 2.167596 1.746136 -0.968411\n H 3.855903 1.218953 -1.021601"
  },
  {
    "path": "test/qm7/2834.xyz",
    "content": "18\ncharge = 0\n N 1.009871 0.367403 0.027253\n C 2.426341 0.112368 0.050400\n C 3.223706 0.948399 1.088985\n C 4.083362 -0.288643 1.400272\n C 2.989583 -1.161995 0.763971\n C 3.019348 0.247670 -1.316489\n C 2.393683 0.693311 -2.397146\n H 0.613907 0.248056 0.950945\n H 0.538231 -0.278605 -0.595571\n H 2.575534 1.207975 1.930245\n H 3.712099 1.854856 0.729749\n H 4.331742 -0.476348 2.445053\n H 5.008672 -0.300685 0.821762\n H 2.273525 -1.513651 1.511083\n H 3.291114 -2.004749 0.138422\n H 4.061062 -0.056552 -1.396207\n H 1.363609 1.028387 -2.357731\n H 2.903712 0.754602 -3.351386"
  },
  {
    "path": "test/qm7/2835.xyz",
    "content": "16\ncharge = 0\n N 0.911476 0.010615 0.089634\n C 2.352123 -0.052244 -0.004703\n C 3.121494 1.024573 0.806589\n C 4.191912 -0.026749 1.144065\n C 3.172395 -1.122035 0.791875\n C 2.744903 -0.050527 -1.408058\n C 3.081759 -0.072541 -2.560462\n H 0.615583 -0.156953 1.043588\n H 0.476671 -0.686143 -0.502463\n H 2.531415 1.294243 1.686113\n H 3.413365 1.931778 0.278740\n H 4.598350 -0.023093 2.155241\n H 5.017408 -0.003266 0.431397\n H 2.598378 -1.433441 1.668813\n H 3.513218 -2.004409 0.249683\n H 3.375629 -0.082409 -3.583273"
  },
  {
    "path": "test/qm7/2836.xyz",
    "content": "18\ncharge = 0\n N 0.788626 -0.291362 0.153983\n C 2.209260 -0.074187 0.085786\n C 2.911080 1.122567 0.773502\n C 4.069071 0.171431 1.177940\n C 3.098024 -1.011321 0.915411\n C 5.232858 0.211712 0.253669\n C 6.497231 0.358261 0.627102\n H 0.284523 0.367207 -0.426615\n H 0.452535 -0.178634 1.103353\n H 2.501286 -0.118584 -0.967501\n H 2.349064 1.444934 1.654630\n H 3.161066 1.999134 0.171825\n H 4.418260 0.270243 2.207719\n H 2.589368 -1.304952 1.837836\n H 3.495923 -1.906374 0.434666\n H 5.009178 0.111013 -0.808406\n H 6.768564 0.461420 1.673484\n H 7.304862 0.380091 -0.095294"
  },
  {
    "path": "test/qm7/2837.xyz",
    "content": "16\ncharge = 0\n N 0.859590 -0.086760 0.040234\n C 2.293615 -0.017193 0.085437\n C 3.059576 1.050747 0.905410\n C 4.094451 -0.044216 1.282230\n C 3.020893 -1.099147 0.895945\n C 5.267319 -0.059247 0.433136\n C 6.235803 -0.069847 -0.278354\n H 0.468857 0.635732 -0.550830\n H 0.458892 0.021905 0.964406\n H 2.668450 -0.020179 -0.941633\n H 2.485583 1.346655 1.787843\n H 3.430189 1.940557 0.395698\n H 4.406723 -0.054953 2.328494\n H 2.436537 -1.378990 1.776454\n H 3.352282 -2.000024 0.380827\n H 7.096140 -0.080548 -0.904386"
  },
  {
    "path": "test/qm7/2838.xyz",
    "content": "18\ncharge = 0\n N 1.025457 0.039751 -0.309401\n C 2.417974 0.002718 0.044567\n C 3.072518 0.992076 1.038395\n C 3.923859 -0.177847 1.564494\n C 2.883318 -1.145287 0.971645\n C 3.266969 -2.443556 0.364495\n C 4.461987 -3.014210 0.443710\n H 0.829866 0.774962 -0.976842\n H 0.449206 0.207403 0.506910\n H 3.005711 -0.031322 -0.878199\n H 2.343079 1.320573 1.784922\n H 3.584532 1.867816 0.635440\n H 4.115376 -0.231927 2.636233\n H 4.875523 -0.247635 1.032786\n H 2.082886 -1.308907 1.706673\n H 2.477292 -2.940261 -0.197126\n H 5.277139 -2.558727 0.996734\n H 4.667518 -3.963020 -0.038148"
  },
  {
    "path": "test/qm7/2839.xyz",
    "content": "16\ncharge = 0\n N 0.928321 -0.072737 -0.110619\n C 2.352671 0.040361 0.004409\n C 3.054333 1.088187 0.901996\n C 4.107498 0.021685 1.243452\n C 3.088296 -1.061332 0.810995\n C 3.548036 -2.250801 0.134753\n C 3.948647 -3.222610 -0.447737\n H 0.548517 0.608670 -0.754317\n H 0.473588 0.058666 0.784598\n H 2.779360 0.072468 -1.001579\n H 2.431301 1.324351 1.769983\n H 3.388326 2.019756 0.442949\n H 4.480465 -0.030607 2.265711\n H 4.953552 0.048784 0.555511\n H 2.463955 -1.338358 1.668137\n H 4.295924 -4.087094 -0.961742"
  },
  {
    "path": "test/qm7/2840.xyz",
    "content": "18\ncharge = 0\n N 1.585839 0.475371 0.706482\n C 2.627500 -0.163983 -0.077377\n C 2.364664 -1.604080 -0.561323\n C 3.243139 -1.784058 -1.801466\n C 3.332471 -0.396736 -2.404258\n C 2.054480 0.374873 -2.531546\n C 2.949215 0.594327 -1.345228\n H 1.368554 -0.072695 1.530292\n H 0.734764 0.543177 0.159456\n H 3.534577 -0.163811 0.540261\n H 1.306149 -1.703531 -0.820443\n H 2.568023 -2.344434 0.215561\n H 2.846621 -2.531748 -2.494974\n H 4.246776 -2.113168 -1.513148\n H 4.130857 -0.182479 -3.104739\n H 1.110497 -0.144992 -2.409416\n H 2.026731 1.165554 -3.270892\n H 3.449665 1.550404 -1.252660"
  },
  {
    "path": "test/qm7/2841.xyz",
    "content": "16\ncharge = 0\n N 0.990103 0.221242 -0.060238\n C 2.440850 0.106393 0.066853\n C 3.140557 1.374556 0.499965\n C 3.677829 1.262282 1.714561\n C 3.542889 -0.113351 2.247060\n C 4.242525 -1.166482 1.425479\n C 2.801335 -0.873944 1.170931\n H 0.751865 0.804819 -0.853564\n H 0.618252 0.684518 0.762281\n H 2.816688 -0.245792 -0.900913\n H 3.174437 2.261757 -0.122803\n H 4.194086 2.052717 2.247519\n H 3.384858 -0.288723 3.304283\n H 4.473204 -2.109714 1.907288\n H 4.980792 -0.823544 0.708947\n H 2.065719 -1.628536 1.419171"
  },
  {
    "path": "test/qm7/2842.xyz",
    "content": "15\ncharge = 0\n N 1.463390 0.387766 0.325425\n C 2.580409 -0.087337 -0.015823\n C 2.986020 -1.523020 -0.288597\n C 4.197068 -1.411797 -1.222205\n C 4.685861 0.011765 -0.995779\n C 3.932051 1.126520 -1.599943\n N 3.707587 0.752681 -0.202766\n H 0.776252 -0.356937 0.418373\n H 2.156182 -2.103980 -0.692726\n H 3.276739 -1.983073 0.661333\n H 3.918447 -1.577298 -2.265734\n H 4.973515 -2.136426 -0.976416\n H 5.722977 0.165372 -0.717040\n H 3.146718 0.882618 -2.309908\n H 4.395485 2.096346 -1.743806"
  },
  {
    "path": "test/qm7/2843.xyz",
    "content": "13\ncharge = 0\n N 1.170150 -0.304581 0.287920\n C 2.374514 0.081436 0.254592\n C 2.982137 1.324039 -0.252970\n C 4.310527 1.236264 -0.161027\n C 4.675895 -0.065432 0.435540\n C 4.282992 -1.282982 -0.320161\n N 3.428620 -0.756371 0.740751\n H 0.563691 0.407785 -0.112843\n H 2.411858 2.133442 -0.689539\n H 5.031165 1.986465 -0.460501\n H 5.467003 -0.123422 1.176084\n H 4.755740 -2.233015 -0.095836\n H 3.953419 -1.147527 -1.345929"
  },
  {
    "path": "test/qm7/2844.xyz",
    "content": "17\ncharge = 0\n N 1.413940 0.574738 0.707345\n C 2.458395 -0.014980 -0.108783\n C 2.300489 -1.495627 -0.511990\n C 3.108265 -1.652703 -1.803419\n C 3.042985 -0.286634 -2.450014\n N 1.741662 0.363988 -2.528952\n C 2.641362 0.700687 -1.428056\n H 1.298004 0.061369 1.572502\n H 0.524619 0.547154 0.221496\n H 3.398826 0.099655 0.445471\n H 1.240726 -1.712675 -0.682191\n H 2.627171 -2.174321 0.278209\n H 2.731998 -2.451369 -2.449892\n H 4.154035 -1.887668 -1.579842\n H 3.727460 -0.045136 -3.256163\n H 0.999989 -0.263377 -2.234102\n H 2.994862 1.725706 -1.417209"
  },
  {
    "path": "test/qm7/2845.xyz",
    "content": "15\ncharge = 0\n N 0.998488 -0.284235 -0.128433\n C 2.411492 0.047554 -0.024884\n C 2.780497 1.319999 0.712661\n C 3.729135 1.113764 1.623260\n C 4.078417 -0.331294 1.703974\n N 2.986512 -1.210094 2.140907\n C 3.212199 -1.013701 0.715126\n H 0.498185 0.436067 -0.634709\n H 0.578429 -0.343416 0.792041\n H 2.796157 0.103702 -1.051180\n H 2.284548 2.265346 0.519843\n H 4.164921 1.867098 2.269365\n H 5.078669 -0.659587 1.960216\n H 2.216294 -0.638342 2.476655\n H 3.514157 -1.903860 0.177058"
  },
  {
    "path": "test/qm7/2846.xyz",
    "content": "16\ncharge = 0\n N 1.013114 0.045434 -0.130621\n C 2.464258 -0.040753 -0.110072\n C 3.109188 -1.261986 -0.721124\n C 4.099155 -0.950835 -1.549875\n C 4.304314 0.532391 -1.648508\n C 3.118067 1.085798 -0.895041\n C 2.647380 2.321485 -0.964647\n H 0.602800 -0.685615 0.437406\n H 0.674036 -0.075203 -1.078399\n H 2.761808 0.029834 0.946959\n H 2.795108 -2.268762 -0.467400\n H 4.718192 -1.664971 -2.080812\n H 4.347472 0.893631 -2.680900\n H 5.252880 0.826985 -1.179568\n H 3.128736 3.078475 -1.574638\n H 1.755694 2.602982 -0.416569"
  },
  {
    "path": "test/qm7/2848.xyz",
    "content": "18\ncharge = 0\n N 0.938184 -0.108930 -0.115685\n C 2.369715 -0.034011 0.068164\n C 2.949914 1.081220 0.949639\n C 4.372073 0.602644 1.217560\n C 4.212668 -0.908522 1.437013\n C 2.955817 -1.284760 0.686612\n C 2.402025 -2.487173 0.620567\n H 0.584161 0.736893 -0.544104\n H 0.475322 -0.219935 0.779359\n H 2.815769 0.078618 -0.931730\n H 2.379650 1.127181 1.885620\n H 2.898499 2.065694 0.478148\n H 4.848246 1.106271 2.060458\n H 4.993806 0.791353 0.336604\n H 4.083329 -1.128298 2.501660\n H 5.082218 -1.479289 1.102683\n H 2.852980 -3.347739 1.103490\n H 1.478425 -2.637707 0.073243"
  },
  {
    "path": "test/qm7/2849.xyz",
    "content": "19\ncharge = 0\n N 1.195703 -0.051802 -0.225442\n C 2.606213 0.063604 0.087859\n C 3.055181 1.175655 1.035707\n C 4.437319 0.726155 1.543829\n C 4.531885 -0.782307 1.229864\n C 3.136063 -1.195758 0.781023\n N 3.112571 -2.427188 0.025107\n H 0.883011 0.718048 -0.803321\n H 0.645374 -0.023128 0.626431\n H 3.143782 0.160121 -0.865796\n H 2.341114 1.230762 1.865583\n H 3.069634 2.161208 0.564154\n H 4.548048 0.923982 2.611553\n H 5.237987 1.275640 1.044556\n H 4.888454 -1.377058 2.071720\n H 5.230140 -0.958067 0.403647\n H 2.508843 -1.349673 1.672981\n H 3.754976 -2.359948 -0.757603\n H 2.186110 -2.549269 -0.371252"
  },
  {
    "path": "test/qm7/2850.xyz",
    "content": "17\ncharge = 0\n N 1.045635 -0.012351 -0.020065\n C 2.496006 -0.126407 -0.095721\n C 3.000419 -1.342726 -0.904704\n C 3.314798 -0.757368 -2.249215\n C 3.324394 0.571051 -2.223619\n C 3.058038 1.110687 -0.846788\n N 4.268821 1.723762 -0.322142\n H 0.646694 -0.838150 0.411036\n H 0.657877 0.040779 -0.956710\n H 2.876002 -0.141324 0.929529\n H 2.238124 -2.127714 -0.947565\n H 3.892238 -1.806056 -0.463783\n H 3.526327 -1.362461 -3.124182\n H 3.560420 1.218296 -3.059802\n H 2.285056 1.887475 -0.851971\n H 5.023703 1.048858 -0.287601\n H 4.118148 2.070732 0.617384"
  },
  {
    "path": "test/qm7/2851.xyz",
    "content": "14\ncharge = 0\n N 0.940390 0.079954 0.061530\n C 2.305962 0.097005 -0.036931\n C 3.006592 1.306872 -0.083816\n C 4.386567 1.316816 -0.183282\n C 5.107193 0.131982 -0.238797\n C 4.415708 -1.070484 -0.192551\n C 3.035910 -1.094999 -0.093141\n H 0.417874 0.932462 0.101349\n H 0.438842 -0.785339 0.094675\n H 2.458303 2.242859 -0.041471\n H 4.905675 2.268582 -0.217855\n H 6.187270 0.145469 -0.316634\n H 4.957890 -2.008998 -0.234462\n H 2.510636 -2.044391 -0.058115"
  },
  {
    "path": "test/qm7/2852.xyz",
    "content": "20\ncharge = 0\n N 1.010937 0.190339 0.147019\n C 2.459883 0.090596 0.000475\n C 2.971222 -1.303563 -0.385632\n C 2.599565 -1.681954 -1.813145\n C 3.093990 -0.638392 -2.807169\n C 2.584136 0.751636 -2.446847\n C 2.948454 1.122650 -1.014075\n H 0.680248 -0.481107 0.830045\n H 0.544147 -0.032024 -0.723806\n H 2.882652 0.351837 0.976940\n H 2.582953 -2.044498 0.321932\n H 4.063916 -1.318602 -0.284181\n H 1.509709 -1.778255 -1.899126\n H 3.007485 -2.667096 -2.058188\n H 2.792446 -0.906027 -3.824443\n H 4.191652 -0.629772 -2.799326\n H 1.495471 0.788048 -2.578954\n H 2.991149 1.496844 -3.136828\n H 2.537417 2.100947 -0.751942\n H 4.039360 1.196685 -0.935741"
  },
  {
    "path": "test/qm7/2853.xyz",
    "content": "16\ncharge = 0\n N 0.900085 0.012095 -0.382680\n C 2.315402 0.080178 -0.005622\n C 2.672320 1.315977 0.768288\n C 3.228507 1.308124 1.974006\n C 3.609811 0.056650 2.689620\n C 3.245130 -1.178958 1.937852\n C 2.677487 -1.167759 0.738201\n H 0.657997 0.790313 -0.985285\n H 0.328230 0.094086 0.450939\n H 2.871323 0.084543 -0.954739\n H 2.423235 2.264147 0.296828\n H 3.430249 2.248378 2.479973\n H 3.142346 0.038194 3.684272\n H 4.689507 0.062354 2.897905\n H 3.466580 -2.129470 2.415235\n H 2.420480 -2.098662 0.242287"
  },
  {
    "path": "test/qm7/2854.xyz",
    "content": "16\ncharge = 0\n N 1.117594 0.041786 0.555257\n C 2.465904 0.055210 0.006411\n C 2.677123 1.309400 -0.827850\n C 3.951539 1.239017 -1.614463\n C 4.403323 0.062732 -2.056438\n C 3.662042 -1.159609 -1.769589\n C 2.716701 -1.168601 -0.828214\n H 0.980780 0.837898 1.166815\n H 0.974981 -0.787360 1.120091\n H 3.242702 0.054542 0.797938\n H 2.666484 2.191732 -0.181033\n H 1.826604 1.416711 -1.518390\n H 4.461636 2.160818 -1.873067\n H 5.298519 0.006110 -2.666184\n H 3.890534 -2.057503 -2.333673\n H 2.153726 -2.069472 -0.603408"
  },
  {
    "path": "test/qm7/2855.xyz",
    "content": "16\ncharge = 0\n N 1.031258 0.196577 -0.512218\n C 2.365714 0.070274 0.065121\n C 2.519870 -1.227909 0.875512\n C 3.199758 -0.822167 2.162444\n C 3.762555 -1.626124 3.063696\n C 3.125934 0.631326 2.223160\n C 2.645684 1.136517 1.085884\n H 0.885976 -0.525139 -1.209246\n H 0.940922 1.083170 -0.995303\n H 3.155529 0.117760 -0.705496\n H 3.063749 -2.010167 0.342806\n H 1.515980 -1.604156 1.097431\n H 3.784080 -2.701899 2.932729\n H 4.219862 -1.227499 3.962131\n H 3.444301 1.205644 3.085103\n H 2.504617 2.191193 0.876645"
  },
  {
    "path": "test/qm7/2856.xyz",
    "content": "18\ncharge = 0\n N 1.043833 0.061002 0.682784\n C 2.321661 0.064878 -0.013709\n C 2.398867 1.258363 -0.951925\n C 3.749637 1.321221 -1.652088\n C 4.176452 -0.019403 -2.161736\n C 3.595810 -1.156480 -1.793694\n C 2.472356 -1.224789 -0.807284\n H 0.953110 0.887697 1.261558\n H 0.977794 -0.739757 1.300504\n H 3.181031 0.130068 0.676966\n H 2.214410 2.184640 -0.397390\n H 1.594380 1.164496 -1.689284\n H 4.516475 1.711137 -0.968979\n H 3.710178 2.035369 -2.481518\n H 5.000722 -0.046058 -2.869314\n H 3.942758 -2.094219 -2.218807\n H 2.632058 -2.067822 -0.123864\n H 1.524489 -1.431433 -1.321632"
  },
  {
    "path": "test/qm7/2857.xyz",
    "content": "18\ncharge = 0\n N 0.974021 0.024437 -0.140562\n C 2.395411 0.069078 0.131470\n C 2.930062 1.212467 1.003951\n C 4.326098 0.739870 1.399015\n C 4.202089 -0.767789 1.487633\n C 5.103165 -1.587748 2.011006\n C 2.884008 -1.171900 0.877653\n H 0.679582 0.845740 -0.654651\n H 0.451355 0.015792 0.728688\n H 2.908245 0.112294 -0.837882\n H 2.292384 1.302152 1.891915\n H 2.922486 2.178449 0.493292\n H 4.697431 1.184807 2.324485\n H 5.045392 0.996916 0.612757\n H 6.022767 -1.213737 2.448786\n H 4.955530 -2.662312 2.020975\n H 2.164169 -1.402904 1.674931\n H 2.950105 -2.057322 0.243539"
  },
  {
    "path": "test/qm7/2858.xyz",
    "content": "18\ncharge = 0\n N 1.004432 0.106502 -0.191003\n C 2.429959 -0.047925 0.112827\n C 3.195121 1.190830 -0.347137\n C 3.382452 1.185871 -1.855284\n C 4.214036 -0.014179 -2.283027\n C 3.768199 -1.269486 -1.603901\n C 2.958841 -1.285900 -0.550482\n H 0.559234 0.702803 0.496840\n H 0.532527 -0.788938 -0.161156\n H 2.597670 -0.169642 1.195753\n H 4.171840 1.208900 0.150435\n H 2.655351 2.086655 -0.024911\n H 3.852099 2.114067 -2.191729\n H 2.395398 1.130430 -2.323990\n H 5.276872 0.156265 -2.060612\n H 4.161919 -0.150199 -3.368677\n H 4.135049 -2.210814 -2.005438\n H 2.654210 -2.238132 -0.121498"
  },
  {
    "path": "test/qm7/2859.xyz",
    "content": "13\ncharge = 0\n N 1.156654 -0.080608 0.130738\n C 2.510359 -0.008668 0.025560\n C 3.175319 1.227398 -0.032813\n C 4.547644 1.226855 -0.138830\n C 5.234468 0.017854 -0.184998\n C 4.484083 -1.141883 -0.120413\n N 3.160016 -1.171295 -0.017989\n H 0.586880 0.740644 0.169229\n H 0.730116 -0.987182 0.168157\n H 2.615813 2.155266 0.005178\n H 5.084999 2.167897 -0.185694\n H 6.312611 -0.022331 -0.268061\n H 4.972828 -2.112547 -0.152645"
  },
  {
    "path": "test/qm7/2860.xyz",
    "content": "17\ncharge = 0\n N 1.142256 0.055946 0.466316\n C 2.342228 -0.079383 0.053841\n C 3.069388 -1.392468 -0.108982\n C 4.084890 -1.387424 -1.244102\n C 4.988669 -0.172496 -1.123856\n C 4.157475 1.093474 -1.162651\n N 3.091263 1.044917 -0.182363\n H 0.735944 -0.850819 0.675948\n H 2.330391 -2.185233 -0.239813\n H 3.588976 -1.590675 0.836244\n H 3.562582 -1.358358 -2.207519\n H 4.667694 -2.312155 -1.229323\n H 5.722703 -0.146583 -1.933288\n H 5.543658 -0.217009 -0.180323\n H 3.756582 1.227278 -2.180023\n H 4.780794 1.965221 -0.947255\n H 2.536907 1.884158 -0.092453"
  },
  {
    "path": "test/qm7/2861.xyz",
    "content": "15\ncharge = 0\n N 0.777338 0.136100 -0.001920\n C 2.050296 0.021589 -0.000836\n C 2.780062 -1.300656 0.002430\n C 4.267606 -1.212340 0.003025\n C 4.920981 -0.060696 0.001037\n C 4.239120 1.258791 -0.001999\n N 2.807180 1.149602 -0.002673\n H 0.338668 -0.779234 -0.000292\n H 2.437760 -1.871760 -0.868522\n H 2.436852 -1.867950 0.875515\n H 4.819840 -2.147304 0.005218\n H 6.005545 -0.038285 0.001577\n H 4.575597 1.830040 -0.880014\n H 4.574525 1.833517 0.874159\n H 2.265840 1.999076 -0.004806"
  },
  {
    "path": "test/qm7/2862.xyz",
    "content": "15\ncharge = 0\n N 0.955834 -0.188950 0.337836\n C 2.185636 -0.095339 0.022793\n C 2.935792 1.152695 -0.370802\n C 4.378383 1.173223 0.130956\n C 5.045755 -0.135577 -0.153825\n C 4.313001 -1.246690 -0.213616\n N 2.938578 -1.241404 -0.049162\n H 0.516744 0.726366 0.325494\n H 2.376893 2.024869 -0.027933\n H 2.944374 1.179976 -1.467225\n H 4.396174 1.377700 1.210134\n H 4.916092 1.998711 -0.342489\n H 6.117634 -0.191753 -0.287658\n H 4.747321 -2.223183 -0.389443\n H 2.442368 -2.101844 0.111650"
  },
  {
    "path": "test/qm7/2863.xyz",
    "content": "13\ncharge = 0\n N 1.081461 -0.064803 0.002205\n C 2.445407 -0.047242 -0.077694\n C 3.170025 1.142947 -0.154430\n C 4.548550 1.085973 -0.232932\n C 5.178639 -0.149580 -0.233655\n N 4.502829 -1.291273 -0.161163\n C 3.184609 -1.238090 -0.086057\n H 0.553680 0.785683 0.007432\n H 0.583096 -0.931487 0.055677\n H 2.653168 2.097539 -0.152123\n H 5.132701 1.996957 -0.293385\n H 6.259970 -0.225012 -0.294350\n H 2.661854 -2.192002 -0.027934"
  },
  {
    "path": "test/qm7/2864.xyz",
    "content": "19\ncharge = 0\n N 0.997142 0.025317 0.060517\n C 2.446191 -0.079217 -0.075105\n C 2.957964 -1.477350 -0.445085\n C 2.591991 -1.845796 -1.877465\n C 3.061764 -0.761187 -2.842430\n N 2.617976 0.575926 -2.490387\n C 2.937215 0.925301 -1.118523\n H 0.662544 -0.614707 0.771154\n H 0.539026 -0.245847 -0.801817\n H 2.872175 0.209491 0.892313\n H 2.564761 -2.217433 0.260023\n H 4.050189 -1.493638 -0.339331\n H 1.505394 -1.967712 -1.969331\n H 3.031314 -2.811266 -2.148262\n H 2.739197 -0.980336 -3.863954\n H 4.159916 -0.749232 -2.856804\n H 1.627172 0.685312 -2.667317\n H 2.520619 1.910734 -0.898091\n H 4.028650 1.004151 -1.041905"
  },
  {
    "path": "test/qm7/2865.xyz",
    "content": "19\ncharge = 0\n N 0.936209 -0.056437 -0.196646\n C 2.366141 -0.023144 0.035787\n C 2.936465 1.080434 0.932130\n C 4.350810 0.594706 1.207793\n C 4.230734 -0.931975 1.370811\n N 5.418264 -1.592537 0.854550\n C 2.873276 -1.294200 0.715480\n H 0.625022 0.795249 -0.648250\n H 0.441577 -0.121061 0.686480\n H 2.845701 0.066343 -0.948041\n H 2.351513 1.123455 1.859818\n H 2.895697 2.071145 0.471541\n H 4.829847 1.068143 2.066119\n H 4.987363 0.800998 0.339761\n H 4.186298 -1.176140 2.436348\n H 5.496796 -1.442332 -0.145378\n H 5.362829 -2.593732 0.997749\n H 2.146617 -1.590950 1.480979\n H 2.961531 -2.133765 0.022569"
  },
  {
    "path": "test/qm7/2866.xyz",
    "content": "17\ncharge = 0\n N 1.082246 0.252062 0.260419\n C 2.493829 -0.026654 0.044010\n C 2.882991 -1.483610 -0.283848\n C 2.954090 -1.533339 -1.807748\n N 3.424705 -0.202060 -2.230318\n C 2.338502 0.747843 -2.423111\n C 3.071676 0.726838 -1.146250\n H 0.746910 -0.253331 1.071694\n H 0.522948 -0.051449 -0.527159\n H 3.010799 0.300686 0.949678\n H 2.189923 -2.209870 0.148187\n H 3.876557 -1.689158 0.125827\n H 1.976648 -1.759167 -2.250514\n H 3.652792 -2.291169 -2.167325\n H 1.323842 0.358428 -2.454882\n H 2.529580 1.539659 -3.140477\n H 3.792872 1.512093 -0.944693"
  },
  {
    "path": "test/qm7/2867.xyz",
    "content": "13\ncharge = 0\n N 1.030172 -0.060335 -0.004606\n C 2.388329 -0.045974 -0.072100\n C 3.109340 1.152377 -0.100146\n C 4.488071 1.103432 -0.169010\n N 5.205456 -0.016187 -0.211969\n C 4.511119 -1.150732 -0.184842\n C 3.133688 -1.228820 -0.116869\n H 0.508340 0.793943 0.026389\n H 0.525919 -0.925454 0.014298\n H 2.597101 2.107916 -0.068455\n H 5.052162 2.032959 -0.191007\n H 5.094095 -2.068131 -0.219812\n H 2.641098 -2.194983 -0.098670"
  },
  {
    "path": "test/qm7/2868.xyz",
    "content": "19\ncharge = 0\n N 0.931132 0.052671 0.238556\n C 2.374849 -0.054712 0.053460\n C 2.869986 -1.447755 -0.357963\n C 2.496948 -1.773505 -1.793636\n N 3.034122 -0.756441 -2.677728\n C 2.480907 0.555143 -2.394925\n C 2.843017 0.970113 -0.977547\n H 0.614550 -0.622092 0.925073\n H 0.440199 -0.160409 -0.621386\n H 2.827149 0.201419 1.017476\n H 2.457450 -2.203405 0.318827\n H 3.960883 -1.484185 -0.266488\n H 1.396353 -1.862462 -1.875787\n H 2.912160 -2.744069 -2.077452\n H 2.871765 -1.007141 -3.643789\n H 1.381785 0.583733 -2.522435\n H 2.895251 1.273392 -3.107311\n H 2.404339 1.943236 -0.743650\n H 3.931556 1.062390 -0.916713"
  },
  {
    "path": "test/qm7/2869.xyz",
    "content": "17\ncharge = 0\n N 0.915256 -0.088859 0.008126\n C 2.380719 -0.081929 -0.033755\n C 2.945933 -1.351616 0.616110\n C 3.242278 -0.988224 2.085951\n N 4.400503 -1.609121 2.706734\n C 3.360156 0.508279 2.019719\n C 2.911321 0.998441 0.872144\n H 0.550125 -0.714904 -0.700713\n H 0.552063 0.833297 -0.202811\n H 2.761930 0.040714 -1.059250\n H 3.893470 -1.615432 0.135276\n H 2.267074 -2.201400 0.512007\n H 2.380419 -1.237707 2.717742\n H 5.222474 -1.472894 2.128675\n H 4.262685 -2.607985 2.798899\n H 3.744738 1.085316 2.852915\n H 2.859756 2.051424 0.616018"
  },
  {
    "path": "test/qm7/2870.xyz",
    "content": "17\ncharge = 0\n N 1.035544 0.120087 0.088675\n C 2.487701 0.138334 0.054646\n C 3.108517 -0.955107 0.972486\n N 3.880439 -0.174908 1.962560\n C 4.512138 0.831918 1.039799\n C 3.084728 1.339332 0.789975\n C 2.885325 0.915861 2.252241\n H 0.684178 -0.779359 -0.216686\n H 0.652693 0.813168 -0.543168\n H 2.896091 0.076110 -0.965031\n H 3.772667 -1.637605 0.439199\n H 2.334063 -1.535566 1.478758\n H 5.080104 0.405103 0.207736\n H 5.134076 1.524982 1.608067\n H 2.853204 2.334525 0.405415\n H 1.896327 0.575563 2.561601\n H 3.305014 1.618472 2.973516"
  },
  {
    "path": "test/qm7/2871.xyz",
    "content": "17\ncharge = 0\n N 1.099741 0.485133 0.053563\n C 2.506040 0.201531 0.032564\n C 3.355146 0.983119 1.067982\n N 4.156887 -0.227285 1.284410\n C 3.075868 -1.062443 0.752513\n C 3.081425 0.326852 -1.340759\n C 2.441231 0.768651 -2.414165\n H 0.715174 0.337759 0.977612\n H 0.599933 -0.114857 -0.591855\n H 2.730076 1.274364 1.924468\n H 3.906940 1.856610 0.712671\n H 4.435613 -0.411768 2.238466\n H 2.359735 -1.415953 1.508400\n H 3.398231 -1.907818 0.137228\n H 4.122624 0.022649 -1.414238\n H 1.413021 1.108653 -2.365858\n H 2.938806 0.824192 -3.375222"
  },
  {
    "path": "test/qm7/2872.xyz",
    "content": "15\ncharge = 0\n N 0.826957 0.046777 0.099542\n C 2.262307 -0.012611 -0.034285\n C 3.044182 1.042383 0.790545\n N 4.039030 0.017509 1.125673\n C 3.101531 -1.053262 0.776527\n C 2.621189 -0.011111 -1.443669\n C 2.911676 -0.032807 -2.607893\n H 0.547570 -0.154582 1.051471\n H 0.375455 -0.618922 -0.514508\n H 2.424542 1.377261 1.633728\n H 3.428082 1.911820 0.253903\n H 4.370907 0.020768 2.080260\n H 2.503414 -1.433249 1.617572\n H 3.535826 -1.892565 0.228581\n H 3.175412 -0.042779 -3.638858"
  },
  {
    "path": "test/qm7/2873.xyz",
    "content": "17\ncharge = 0\n N 1.306533 -0.294536 0.418132\n C 2.684689 -0.191826 0.056112\n C 3.260481 -0.736897 -1.229810\n N 2.426211 -1.487276 -2.114897\n C 3.103862 0.752458 -1.034845\n C 4.238876 1.678942 -0.849214\n C 5.513616 1.416878 -1.108500\n H 1.043168 -1.237579 0.675357\n H 0.683116 0.039085 -0.302663\n H 3.349846 -0.233557 0.912754\n H 4.273030 -1.120229 -1.149341\n H 2.396918 -1.092733 -3.045205\n H 1.478125 -1.543262 -1.764385\n H 2.258410 1.181995 -1.571034\n H 3.977841 2.658748 -0.451937\n H 5.832565 0.461982 -1.512287\n H 6.285822 2.154226 -0.924136"
  },
  {
    "path": "test/qm7/2874.xyz",
    "content": "15\ncharge = 0\n N 1.139114 -0.046730 0.153695\n C 2.561039 -0.094397 0.028106\n C 3.266224 -0.829050 -1.070745\n N 2.517163 -1.615516 -1.986732\n C 3.223700 0.703956 -1.067678\n C 4.400038 1.469164 -0.809075\n C 5.406818 2.090397 -0.592833\n H 0.732708 -0.954044 0.340307\n H 0.677341 0.377428 -0.636654\n H 3.078708 -0.071751 0.981315\n H 4.232941 -1.247861 -0.810694\n H 2.839517 -1.510429 -2.939444\n H 1.532444 -1.385112 -1.952215\n H 2.540273 1.131927 -1.797012\n H 6.293772 2.645419 -0.400050"
  },
  {
    "path": "test/qm7/2875.xyz",
    "content": "17\ncharge = 0\n N 1.148139 0.090369 -0.316432\n C 2.524625 -0.016068 0.066374\n C 3.173163 0.868008 1.155550\n N 3.896012 -0.319482 1.630223\n C 2.921825 -1.203819 0.977182\n C 3.429686 -2.457778 0.362704\n C 4.698670 -2.840607 0.375987\n H 1.000832 0.830017 -0.990143\n H 0.553249 0.272722 0.482318\n H 3.143932 -0.027998 -0.832626\n H 2.408078 1.238604 1.854494\n H 3.806594 1.703238 0.843772\n H 3.975306 -0.421147 2.633291\n H 2.055750 -1.437690 1.620655\n H 2.676603 -3.070644 -0.128353\n H 5.453819 -2.229168 0.857733\n H 5.015306 -3.763358 -0.095829"
  },
  {
    "path": "test/qm7/2876.xyz",
    "content": "15\ncharge = 0\n N 0.890767 -0.103029 -0.029686\n C 2.315399 -0.007344 0.020223\n C 3.069555 1.002851 0.914549\n N 4.055211 -0.048857 1.195171\n C 3.076133 -1.088894 0.829229\n C 3.584549 -2.266899 0.156300\n C 3.990349 -3.245073 -0.409802\n H 0.490347 0.533146 -0.704831\n H 0.465515 0.078597 0.870406\n H 2.709591 0.018037 -0.996493\n H 2.449375 1.285594 1.778950\n H 3.476441 1.906977 0.454600\n H 4.404992 -0.099308 2.143010\n H 2.442045 -1.403157 1.673538\n H 4.354841 -4.108329 -0.914174"
  },
  {
    "path": "test/qm7/2877.xyz",
    "content": "17\ncharge = 0\n N 1.027900 0.310325 0.205765\n C 2.398116 -0.046947 -0.127543\n C 2.693179 -1.528612 -0.469922\n N 2.855110 -1.639499 -1.919357\n C 3.204155 -0.335311 -2.422305\n C 2.086745 0.642609 -2.620785\n C 2.904980 0.682332 -1.362417\n H 0.710234 -0.215211 1.011206\n H 0.400568 0.093095 -0.558868\n H 3.009892 0.252751 0.729123\n H 1.907756 -2.199286 -0.110854\n H 3.627297 -1.832387 0.018654\n H 2.019005 -1.993312 -2.362648\n H 4.093933 -0.263769 -3.039290\n H 1.072823 0.257381 -2.595942\n H 2.230341 1.457044 -3.321467\n H 3.547770 1.541616 -1.221251"
  },
  {
    "path": "test/qm7/2878.xyz",
    "content": "17\ncharge = 0\n N 1.002011 -0.116416 -0.018781\n C 2.435852 -0.054444 0.127920\n C 3.043974 1.034188 1.020392\n N 4.388107 0.532418 1.226496\n C 4.262845 -0.895965 1.504397\n C 3.028837 -1.302813 0.739013\n C 2.500573 -2.514746 0.667553\n H 0.643816 0.720018 -0.461104\n H 0.553532 -0.211523 0.884837\n H 2.869478 0.070122 -0.872752\n H 2.442659 1.107734 1.945648\n H 3.058270 2.017753 0.543195\n H 4.894512 1.027921 1.945995\n H 4.116249 -1.118414 2.573672\n H 5.155614 -1.436708 1.176608\n H 2.962560 -3.368040 1.152660\n H 1.584191 -2.679885 0.112861"
  },
  {
    "path": "test/qm7/2879.xyz",
    "content": "17\ncharge = 0\n N 1.187674 -0.132606 0.128724\n C 2.574233 0.178748 -0.156197\n C 2.770507 1.542988 -0.833797\n N 4.029379 1.454624 -1.559031\n C 4.050086 0.093612 -2.091095\n C 3.219248 -0.756661 -1.152735\n C 3.069730 -2.071398 -1.207228\n H 0.879255 0.340520 0.968862\n H 1.065198 -1.124753 0.284961\n H 3.208174 0.166026 0.749462\n H 2.779024 2.382636 -0.136143\n H 1.946889 1.695225 -1.539896\n H 4.797177 1.569050 -0.908372\n H 5.072797 -0.270142 -2.208825\n H 3.589936 0.090065 -3.086807\n H 3.568315 -2.669129 -1.962819\n H 2.443766 -2.612795 -0.504756"
  },
  {
    "path": "test/qm7/2880.xyz",
    "content": "15\ncharge = 0\n N 1.154372 0.081287 0.004502\n C 2.422053 0.047301 -0.007799\n N 3.341469 -0.973528 0.033674\n C 4.640644 -0.300334 -0.014975\n C 4.390034 0.741281 -1.125644\n C 3.352649 1.245750 -0.078765\n C 4.413693 0.848286 0.990255\n H 0.757364 -0.856249 0.056316\n H 3.171477 -1.958742 0.084884\n H 5.494056 -0.974866 0.009597\n H 4.016298 0.371633 -2.081564\n H 5.214826 1.441779 -1.261170\n H 2.872223 2.218285 -0.122577\n H 4.061799 0.577370 1.986686\n H 5.240515 1.557947 1.035981"
  },
  {
    "path": "test/qm7/2881.xyz",
    "content": "15\ncharge = 0\n N 1.109700 0.253816 0.370215\n C 2.256361 -0.042856 -0.092434\n N 2.715933 -1.230663 -0.619293\n C 4.160680 -1.325628 -0.669267\n C 4.602170 0.117012 -0.558372\n C 4.003442 1.075496 -1.528698\n C 3.387495 0.916972 -0.165082\n H 0.485675 -0.551687 0.368982\n H 2.149915 -2.059149 -0.559150\n H 4.562882 -1.908225 0.170041\n H 4.495569 -1.796658 -1.599838\n H 5.576171 0.325357 -0.136408\n H 3.457698 0.686088 -2.380533\n H 4.542117 1.997119 -1.709145\n H 3.402482 1.735605 0.539292"
  },
  {
    "path": "test/qm7/2882.xyz",
    "content": "15\ncharge = 0\n N 0.999447 -0.092320 0.080906\n C 2.274626 0.002767 0.053515\n N 3.013777 1.141462 0.298906\n C 4.368050 1.243628 -0.211383\n C 5.168097 0.017823 0.186756\n C 4.391659 -1.224633 -0.106207\n C 3.062955 -1.211762 -0.188103\n H 0.562751 0.809651 0.271636\n H 2.478678 1.995398 0.280520\n H 4.822667 2.147974 0.198451\n H 4.377657 1.334985 -1.307941\n H 5.412432 0.052528 1.256464\n H 6.120880 0.012655 -0.349926\n H 4.934711 -2.156649 -0.229349\n H 2.482814 -2.103486 -0.387844"
  },
  {
    "path": "test/qm7/2883.xyz",
    "content": "18\ncharge = 0\n N 3.347986 0.472059 0.749396\n C 2.396221 -0.161695 -0.149359\n C 2.767794 0.094779 -1.579213\n C 1.734485 0.013429 -2.656376\n C 2.284202 1.350934 -2.269886\n C 3.188454 2.122091 -3.145541\n C 3.416865 1.899844 -4.433435\n H 3.104548 0.296368 1.715946\n H 3.338657 1.476142 0.615166\n H 1.351933 0.160735 0.001742\n H 2.420202 -1.240325 0.041643\n H 3.770130 -0.221326 -1.850386\n H 0.714437 -0.209863 -2.365812\n H 2.029121 -0.408649 -3.608515\n H 1.626983 1.965308 -1.657858\n H 3.716786 2.940027 -2.657957\n H 2.909362 1.111205 -4.978427\n H 4.122223 2.505028 -4.990438"
  },
  {
    "path": "test/qm7/2884.xyz",
    "content": "16\ncharge = 0\n N 3.080972 1.073434 0.548677\n C 2.497922 -0.085132 -0.104923\n C 2.990030 -0.194548 -1.517454\n C 2.214825 -0.961587 -2.529494\n C 2.247582 0.547020 -2.608973\n C 2.964461 1.196589 -3.662238\n C 3.569222 1.741798 -4.546493\n H 2.750409 1.158153 1.501206\n H 2.821354 1.922119 0.060510\n H 1.394374 -0.089996 -0.119508\n H 2.805473 -0.978206 0.450020\n H 4.069357 -0.201558 -1.622479\n H 1.277514 -1.412369 -2.225051\n H 2.759851 -1.504866 -3.289864\n H 1.337279 1.051801 -2.298394\n H 4.105777 2.224847 -5.327953"
  },
  {
    "path": "test/qm7/2885.xyz",
    "content": "19\ncharge = 0\n N 3.103029 1.143377 -0.249565\n C 2.497873 -0.173947 -0.375135\n C 2.723852 -0.975581 0.872980\n C 2.686060 -2.471797 0.825252\n C 3.990862 -1.757647 1.037825\n C 4.674956 -1.837288 2.370487\n N 5.514096 -3.024353 2.440163\n H 2.948571 1.692596 -1.085660\n H 4.105286 1.053803 -0.131538\n H 2.868405 -0.756571 -1.235141\n H 1.422234 -0.036642 -0.530608\n H 2.333216 -0.511345 1.773999\n H 2.511321 -2.947415 -0.132802\n H 2.249547 -2.992144 1.670650\n H 4.670103 -1.757921 0.189181\n H 3.905598 -1.785470 3.158826\n H 5.319066 -0.961387 2.505228\n H 4.946835 -3.855614 2.322611\n H 5.965679 -3.094865 3.343338"
  },
  {
    "path": "test/qm7/2886.xyz",
    "content": "11\ncharge = 0\n N 1.099404 0.085590 -0.095798\n C 2.247849 0.036288 -0.054322\n C 3.677831 -0.029816 -0.017184\n C 4.415868 -0.756222 -1.101631\n C 4.454631 0.742442 -1.071887\n C 5.653054 1.412874 -0.665824\n N 6.620154 1.940815 -0.335586\n H 4.107058 -0.049693 0.977199\n H 3.830982 -1.212572 -1.888425\n H 5.311073 -1.287790 -0.809316\n H 3.865595 1.270883 -1.811635"
  },
  {
    "path": "test/qm7/2887.xyz",
    "content": "19\ncharge = 0\n N 3.010068 -0.920656 0.750033\n C 2.418297 0.125566 -0.074512\n C 3.165402 1.428474 0.073929\n C 2.595970 2.689712 -0.601688\n C 3.053809 3.507956 0.619248\n C 3.110642 2.202020 1.423521\n N 4.132312 2.106106 2.434214\n H 2.576232 -1.814368 0.555613\n H 2.841515 -0.729609 1.730370\n H 1.351931 0.306951 0.143399\n H 2.469239 -0.200782 -1.119012\n H 4.215296 1.282317 -0.204626\n H 1.505346 2.643817 -0.668397\n H 2.991956 2.966708 -1.579280\n H 2.413802 4.310768 0.987504\n H 4.062183 3.905867 0.472610\n H 2.138615 2.021281 1.899542\n H 5.049256 2.218203 2.017208\n H 4.125626 1.200059 2.886025"
  },
  {
    "path": "test/qm7/2888.xyz",
    "content": "20\ncharge = 0\n N 2.844901 -1.339926 -0.489912\n C 2.355060 -0.032234 -0.078183\n C 2.734019 0.272237 1.356973\n C 2.313987 1.657710 1.836532\n C 2.480638 1.582220 3.351939\n C 2.116824 0.130113 3.723225\n C 2.083930 -0.649301 2.393650\n H 2.641479 -1.505226 -1.467474\n H 2.377184 -2.070863 0.032386\n H 1.261357 0.082439 -0.178308\n H 2.809436 0.716060 -0.736014\n H 3.824799 0.184718 1.442486\n H 1.261012 1.825912 1.577469\n H 2.894092 2.464152 1.380871\n H 1.872450 2.317625 3.882651\n H 3.522901 1.786028 3.613631\n H 1.149726 0.078153 4.227943\n H 2.849051 -0.291316 4.415097\n H 1.045700 -0.839125 2.095100\n H 2.580145 -1.619487 2.466448"
  },
  {
    "path": "test/qm7/2889.xyz",
    "content": "16\ncharge = 0\n N 0.948789 -0.012821 -0.303642\n C 2.088870 -0.029914 -0.151270\n C 3.525918 -0.052367 0.059640\n C 4.051603 1.101336 0.921173\n C 5.469729 0.649094 1.264542\n C 5.412289 -0.892730 1.333628\n C 4.023097 -1.295393 0.812258\n H 4.004082 -0.007529 -0.926079\n H 3.436135 1.177433 1.822072\n H 4.010843 2.063919 0.409595\n H 5.826145 1.097780 2.192909\n H 6.158586 0.965536 0.476969\n H 5.562236 -1.258600 2.350550\n H 6.202149 -1.335289 0.723718\n H 3.340945 -1.497442 1.641594\n H 4.036875 -2.183934 0.180042"
  },
  {
    "path": "test/qm7/2890.xyz",
    "content": "14\ncharge = 0\n N 0.968589 -0.060132 0.018206\n C 2.120122 -0.096015 -0.024951\n C 3.538185 -0.096692 -0.079169\n C 4.305145 -1.187331 -0.153190\n C 5.758283 -0.838053 -0.135186\n C 5.761747 0.679305 -0.384678\n C 4.357841 1.167428 0.004754\n H 3.926786 -2.201900 -0.180804\n H 6.334312 -1.393264 -0.880120\n H 6.187803 -1.098354 0.841064\n H 5.925063 0.867308 -1.448338\n H 6.551476 1.195918 0.161597\n H 3.981627 1.953595 -0.652930\n H 4.322211 1.564078 1.025753"
  },
  {
    "path": "test/qm7/2891.xyz",
    "content": "12\ncharge = 0\n N 1.023311 0.025601 -0.085167\n C 2.177054 0.051361 -0.084177\n C 3.588312 0.050119 -0.082986\n C 4.399985 1.131071 -0.079540\n C 5.781008 0.688668 -0.079504\n C 5.814675 -0.655097 -0.082906\n C 4.426490 -1.191462 -0.085447\n H 4.070489 2.161357 -0.077189\n H 6.635791 1.351250 -0.077092\n H 6.698144 -1.278450 -0.083751\n H 4.222430 -1.820992 0.789356\n H 4.223912 -1.816515 -0.963797"
  },
  {
    "path": "test/qm7/2892.xyz",
    "content": "12\ncharge = 0\n N 1.031900 0.040383 0.085902\n C 2.183673 0.010842 0.087098\n C 3.603866 -0.000233 0.088334\n C 4.387513 -1.097799 0.089614\n C 5.810832 -0.666223 0.090627\n C 5.728589 0.823278 0.089738\n C 4.443912 1.201290 0.088412\n H 4.049183 -2.123947 0.089879\n H 6.351421 -1.053303 -0.783379\n H 6.349888 -1.052344 0.966004\n H 6.589783 1.476499 0.090134\n H 4.056940 2.210746 0.087526"
  },
  {
    "path": "test/qm7/2893.xyz",
    "content": "12\ncharge = 0\n N 0.982580 0.034012 0.051755\n C 2.127787 0.033586 -0.049019\n C 3.579400 0.033112 -0.164266\n C 4.134088 1.213648 -0.916697\n C 4.924524 0.762884 -1.897634\n C 4.924103 -0.698505 -1.897168\n C 4.133413 -1.148200 -0.915944\n H 3.989189 0.033308 0.857928\n H 3.912157 2.238207 -0.656807\n H 5.484635 1.376087 -2.591118\n H 5.483891 -1.312473 -2.590237\n H 3.910934 -2.172476 -0.655393"
  },
  {
    "path": "test/qm7/2894.xyz",
    "content": "14\ncharge = 0\n N 0.963244 0.083663 0.183048\n C 2.111135 0.084364 0.108599\n C 3.564244 0.085162 0.012437\n C 4.068323 -1.150478 -0.779739\n C 4.439705 -0.576552 -2.113091\n C 4.439009 0.749723 -2.112488\n C 4.067039 1.322049 -0.778613\n H 3.948935 0.084897 1.034630\n H 3.306812 -1.930991 -0.843768\n H 4.938257 -1.597681 -0.286090\n H 4.704722 -1.198598 -2.959459\n H 4.703379 1.372819 -2.958286\n H 3.304712 2.101824 -0.841928\n H 4.936505 1.769710 -0.284554"
  },
  {
    "path": "test/qm7/2895.xyz",
    "content": "14\ncharge = 0\n N 0.928983 0.107487 -0.144640\n C 2.077524 0.089374 -0.082780\n C 3.536500 0.062617 0.002483\n C 4.080652 -1.228516 0.663041\n C 4.422368 -0.840257 2.109060\n C 4.527641 0.653161 2.048639\n C 4.050559 1.152508 0.916909\n H 3.911263 0.173096 -1.020312\n H 4.990889 -1.517919 0.134958\n H 3.377562 -2.057618 0.591247\n H 5.343328 -1.316440 2.455206\n H 3.635597 -1.135686 2.813151\n H 4.917846 1.250154 2.864623\n H 3.973898 2.201729 0.662113"
  },
  {
    "path": "test/qm7/2896.xyz",
    "content": "18\ncharge = 0\n N 3.545012 0.687370 0.733517\n C 2.414734 -0.080175 0.213518\n C 2.839650 -1.438146 -0.232942\n C 2.379275 -2.605589 0.207930\n C 3.052423 -3.773977 -0.447356\n C 3.782503 -3.125840 -1.635709\n C 3.916234 -1.640428 -1.267523\n H 3.234013 1.606803 1.022620\n H 4.231873 0.833862 0.003238\n H 1.909094 0.420421 -0.630921\n H 1.674088 -0.180306 1.011347\n H 1.634654 -2.713198 0.989589\n H 2.352984 -4.554124 -0.761933\n H 3.752644 -4.251482 0.250676\n H 3.161370 -3.217977 -2.530454\n H 4.741007 -3.598373 -1.857158\n H 3.800305 -0.981664 -2.135395\n H 4.899536 -1.416765 -0.833313"
  },
  {
    "path": "test/qm7/2897.xyz",
    "content": "16\ncharge = 0\n N 3.474261 -0.420769 -0.995034\n C 2.629511 0.120214 0.069001\n C 3.037058 -0.379172 1.411733\n C 3.347836 0.344354 2.500996\n C 3.647242 -0.546173 3.616657\n C 3.522656 -1.818905 3.211918\n C 3.124935 -1.832101 1.771939\n H 3.191350 -0.034888 -1.887913\n H 3.347543 -1.423388 -1.065596\n H 1.558580 -0.101616 -0.082335\n H 2.725769 1.209124 0.057477\n H 3.375834 1.426219 2.550266\n H 3.931419 -0.217151 4.608126\n H 3.690608 -2.708611 3.803061\n H 2.170937 -2.352224 1.612149\n H 3.868771 -2.357022 1.157555"
  },
  {
    "path": "test/qm7/2898.xyz",
    "content": "16\ncharge = 0\n N 4.107464 0.732189 0.539793\n C 2.778173 0.235972 0.882450\n C 2.218272 -0.790609 -0.051171\n C 1.930291 -2.076264 0.220200\n C 1.418865 -2.750496 -1.008743\n C 1.454880 -1.664783 -2.033092\n C 1.917738 -0.541962 -1.465186\n H 4.742052 -0.048935 0.420156\n H 4.084689 1.220685 -0.347284\n H 2.106246 1.099810 0.930963\n H 2.816659 -0.179721 1.893106\n H 2.042262 -2.565364 1.179395\n H 0.402966 -3.144341 -0.870807\n H 2.035731 -3.611347 -1.299499\n H 1.142138 -1.789670 -3.060953\n H 2.046984 0.413026 -1.961130"
  },
  {
    "path": "test/qm7/2899.xyz",
    "content": "16\ncharge = 0\n N 2.419447 -1.628133 0.057082\n C 2.469706 -0.178069 0.148112\n C 2.953200 0.431382 -1.167819\n C 3.085878 1.922298 -1.141968\n C 2.375534 2.449006 -2.150664\n C 1.723341 1.371841 -2.891742\n C 2.042132 0.195578 -2.331022\n H 1.960984 -2.021144 0.868831\n H 3.355133 -2.015453 0.029679\n H 3.112791 0.193336 0.960522\n H 1.459192 0.189524 0.347650\n H 3.939302 -0.007855 -1.395716\n H 3.677766 2.463020 -0.415201\n H 2.290126 3.501729 -2.389265\n H 1.080052 1.517406 -3.750366\n H 1.707396 -0.788066 -2.627032"
  },
  {
    "path": "test/qm7/2900.xyz",
    "content": "18\ncharge = 0\n N 3.130697 1.310461 0.645414\n C 2.513436 0.104673 0.114304\n C 2.618739 0.056954 -1.396656\n C 2.080501 -1.247001 -2.013685\n C 1.493061 -0.800452 -3.319079\n C 1.373619 0.520572 -3.381231\n C 1.861093 1.184624 -2.127231\n H 3.105133 1.309849 1.657204\n H 2.619891 2.130950 0.341712\n H 1.451606 -0.011083 0.393375\n H 3.042787 -0.755999 0.536748\n H 3.678057 0.148910 -1.657737\n H 1.303956 -1.700393 -1.380846\n H 2.862333 -2.003371 -2.130101\n H 1.172566 -1.490205 -4.091653\n H 0.940896 1.067700 -4.211176\n H 1.006603 1.546725 -1.535500\n H 2.494424 2.054896 -2.322452"
  },
  {
    "path": "test/qm7/2901.xyz",
    "content": "18\ncharge = 0\n N 3.463449 -0.782885 -0.713631\n C 2.464964 -0.133873 0.121070\n C 3.072015 1.039070 0.889194\n C 2.046774 1.773505 1.778719\n C 1.725288 3.100758 1.066337\n C 2.832046 3.229212 0.063045\n C 3.564022 2.125201 -0.026244\n H 3.039457 -1.492321 -1.297309\n H 4.153833 -1.249796 -0.137330\n H 1.984738 -0.811884 0.845494\n H 1.672335 0.247287 -0.531865\n H 3.893411 0.637029 1.497628\n H 2.489302 1.980131 2.755355\n H 1.154556 1.168031 1.957100\n H 1.687988 3.944308 1.762409\n H 0.749868 3.079146 0.564700\n H 2.977781 4.118725 -0.540032\n H 4.386495 1.970436 -0.712970"
  },
  {
    "path": "test/qm7/2902.xyz",
    "content": "19\ncharge = 0\n N 2.536664 -1.446041 0.424958\n C 2.494449 -0.078778 -0.059331\n C 2.851066 0.883274 1.049614\n C 2.992494 2.349828 0.619926\n C 2.629860 3.151465 1.883584\n C 2.143292 2.079836 2.884205\n N 1.844321 0.879266 2.111393\n H 2.160331 -2.090531 -0.257593\n H 1.979784 -1.521788 1.267860\n H 1.513638 0.226741 -0.469190\n H 3.219221 0.032339 -0.872665\n H 3.791856 0.544047 1.501927\n H 2.287667 2.562803 -0.190738\n H 3.992830 2.577290 0.245743\n H 1.843653 3.880128 1.674465\n H 3.482701 3.708452 2.277157\n H 1.272888 2.390652 3.464516\n H 2.939017 1.839796 3.596373\n H 0.933877 0.997821 1.672974"
  },
  {
    "path": "test/qm7/2903.xyz",
    "content": "15\ncharge = 0\n N 1.319323 -0.332523 1.471075\n C 2.257865 -0.131656 0.836047\n C 3.476203 0.069831 0.027718\n C 4.301147 1.259330 0.549172\n C 5.337679 0.623401 1.497374\n C 5.064701 -0.880970 1.426057\n N 4.409804 -1.034940 0.132854\n H 3.158194 0.212787 -1.008419\n H 3.670967 2.001577 1.038061\n H 4.790244 1.740604 -0.297628\n H 5.245410 0.995748 2.517758\n H 6.348419 0.848009 1.155120\n H 4.420108 -1.189151 2.262504\n H 5.974912 -1.482206 1.461756\n H 3.964014 -1.936042 0.016952"
  },
  {
    "path": "test/qm7/2904.xyz",
    "content": "11\ncharge = 0\n N 0.908824 -0.032868 0.046327\n C 2.060255 0.040696 0.050985\n C 3.467165 0.116833 0.056423\n C 4.306010 1.213297 0.059554\n C 5.625435 0.725914 0.064710\n C 5.557030 -0.648661 0.064606\n N 4.251608 -1.007378 0.059596\n H 3.983339 2.242011 0.058191\n H 6.530232 1.312187 0.068145\n H 6.339010 -1.390818 0.067721\n H 3.898591 -1.948013 0.058343"
  },
  {
    "path": "test/qm7/2905.xyz",
    "content": "15\ncharge = 0\n N 3.447990 0.495782 -0.812954\n C 2.560126 -0.293798 0.020087\n C 3.047549 -0.319898 1.428647\n C 3.804566 0.579006 2.139442\n C 3.946983 0.072611 3.456067\n C 3.271699 -1.117843 3.511891\n N 2.735443 -1.344786 2.276188\n H 3.107634 0.536208 -1.764491\n H 4.374047 0.086849 -0.828192\n H 2.426489 -1.335203 -0.323014\n H 1.566672 0.170283 -0.025867\n H 4.201623 1.499773 1.742919\n H 4.486587 0.529693 4.270850\n H 3.137622 -1.820843 4.318144\n H 2.194871 -2.151714 2.022284"
  },
  {
    "path": "test/qm7/2907.xyz",
    "content": "15\ncharge = 0\n N 1.056463 -0.211866 0.937485\n C 2.121581 -0.147547 0.506131\n C 3.479872 -0.085581 -0.008110\n C 4.273636 1.102893 0.595601\n C 5.444676 0.431399 1.341809\n N 5.052190 -0.944170 1.603867\n C 4.305077 -1.332915 0.428616\n H 3.416186 -0.018995 -1.096890\n H 3.643266 1.669015 1.282163\n H 4.611209 1.789640 -0.181580\n H 5.708751 0.944004 2.267316\n H 6.336162 0.421417 0.706113\n H 4.450726 -0.982445 2.419113\n H 3.686147 -2.210137 0.614073\n H 5.007477 -1.575103 -0.375116"
  },
  {
    "path": "test/qm7/2908.xyz",
    "content": "13\ncharge = 0\n N 0.905116 0.034757 0.098551\n C 2.055970 -0.022119 0.057387\n C 3.470815 -0.038622 0.002889\n C 4.249033 -1.118839 -0.058079\n C 5.689997 -0.707016 -0.026724\n N 5.676396 0.746338 -0.199518\n C 4.322638 1.211599 0.090139\n H 3.902534 -2.144192 -0.070279\n H 6.293820 -1.193042 -0.798222\n H 6.134141 -0.989076 0.939060\n H 5.896266 0.961415 -1.161659\n H 4.009420 1.992447 -0.606476\n H 4.251166 1.634060 1.100740"
  },
  {
    "path": "test/qm7/2909.xyz",
    "content": "17\ncharge = 0\n N 2.320810 0.666157 1.374935\n C 2.394523 -0.105328 0.135828\n C 2.902641 -1.485270 0.380885\n C 2.302074 -2.636812 0.106152\n C 3.143923 -3.799228 0.539043\n N 4.426862 -3.207816 0.939951\n C 4.230086 -1.758603 1.040133\n H 1.956729 1.591515 1.183860\n H 3.246124 0.796659 1.765773\n H 3.033810 0.369562 -0.629045\n H 1.388657 -0.164947 -0.287603\n H 1.310809 -2.741330 -0.319667\n H 3.286018 -4.548160 -0.247424\n H 2.672281 -4.323004 1.383112\n H 5.109931 -3.395121 0.220954\n H 5.058659 -1.214426 0.570744\n H 4.202363 -1.441158 2.092769"
  },
  {
    "path": "test/qm7/2910.xyz",
    "content": "19\ncharge = 0\n N 2.278670 -1.477572 0.251876\n C 2.273151 -0.062206 -0.084978\n C 2.824405 0.759381 1.054144\n C 2.802244 2.295328 0.919567\n C 2.340964 2.408014 2.386054\n N 3.418246 2.803601 3.268908\n C 1.967726 0.901200 2.332808\n H 1.917473 -2.031542 -0.514342\n H 1.674050 -1.648236 1.047068\n H 1.274008 0.330191 -0.343385\n H 2.904056 0.079122 -0.969652\n H 3.826065 0.391748 1.295301\n H 2.029902 2.628589 0.221309\n H 3.737380 2.802539 0.674383\n H 1.501564 3.084357 2.564150\n H 4.233932 2.219090 3.123311\n H 3.144639 2.689955 4.238076\n H 0.903355 0.754460 2.119536\n H 2.239452 0.300172 3.203866"
  },
  {
    "path": "test/qm7/2911.xyz",
    "content": "11\ncharge = 0\n N 1.024550 0.076018 -0.057149\n C 2.176988 0.047529 -0.052354\n C 3.590113 0.003347 -0.047087\n C 4.427550 1.099542 -0.043673\n N 5.698099 0.635155 -0.039020\n C 5.706613 -0.731703 -0.039349\n C 4.410091 -1.160401 -0.044322\n H 4.196730 2.151900 -0.044264\n H 6.517431 1.215638 -0.035789\n H 6.630481 -1.286283 -0.036026\n H 4.067853 -2.182233 -0.045866"
  },
  {
    "path": "test/qm7/2912.xyz",
    "content": "15\ncharge = 0\n N 3.126883 0.288078 -1.267316\n C 2.659609 -0.226298 0.012613\n C 2.971416 0.723655 1.122027\n C 3.174420 2.076596 1.000898\n N 3.407749 2.580371 2.247806\n C 3.360418 1.579412 3.170144\n C 3.093476 0.412160 2.502094\n H 2.871631 -0.341330 -2.017486\n H 4.137639 0.357998 -1.261974\n H 3.070443 -1.214770 0.271826\n H 1.574049 -0.360646 -0.065637\n H 3.163715 2.702066 0.123636\n H 3.601433 3.543227 2.451159\n H 3.526053 1.771468 4.218052\n H 2.997366 -0.564186 2.953068"
  },
  {
    "path": "test/qm7/2913.xyz",
    "content": "10\ncharge = 0\n N 1.000009 0.098869 -0.080966\n C 2.150179 0.059292 -0.084347\n C 3.567459 -0.044014 -0.088388\n N 4.332542 1.044604 -0.093601\n N 5.566097 0.568979 -0.096094\n C 5.631909 -0.778920 -0.092726\n C 4.336388 -1.225779 -0.087601\n H 6.333796 1.218706 -0.100151\n H 6.571933 -1.306741 -0.094189\n H 3.984487 -2.243286 -0.083836"
  },
  {
    "path": "test/qm7/2914.xyz",
    "content": "12\ncharge = 0\n N 1.069428 0.097232 0.058587\n C 2.218029 0.040056 0.049786\n C 3.685569 0.003222 0.047002\n C 4.232789 -1.202827 -0.735012\n C 4.513739 -0.543820 -2.055518\n N 4.506455 0.725232 -2.001884\n N 4.268842 1.124847 -0.702076\n H 4.024373 0.018325 1.084333\n H 3.531722 -2.034859 -0.790053\n H 5.160214 -1.566395 -0.279885\n H 4.757955 -1.054979 -2.977206\n H 3.738575 1.984756 -0.683793"
  },
  {
    "path": "test/qm7/2915.xyz",
    "content": "13\ncharge = 0\n N 1.047807 -0.033324 0.282904\n C 2.198127 -0.066205 0.167662\n C 3.593296 -0.063244 0.028774\n C 4.384374 -1.151825 -0.073768\n N 5.690316 -0.833648 -0.196116\n C 5.889454 0.609735 -0.186364\n C 4.458593 1.180705 -0.029110\n H 4.069843 -2.186822 -0.065354\n H 6.429403 -1.502697 -0.286486\n H 6.360444 0.941885 -1.115818\n H 6.539291 0.905404 0.642023\n H 4.185439 1.822668 -0.869947\n H 4.361112 1.781479 0.878292"
  },
  {
    "path": "test/qm7/2916.xyz",
    "content": "19\ncharge = 0\n N 1.086848 0.318872 -0.018316\n C 2.497810 -0.014889 -0.155583\n C 2.992327 -0.820107 1.024259\n C 2.702277 -0.229065 2.380724\n N 3.129493 1.161756 2.453736\n C 2.977531 -2.311011 0.925160\n C 4.279971 -1.568629 0.839628\n H 0.729925 0.681641 -0.893250\n H 0.994484 1.067043 0.660099\n H 3.137763 0.872355 -0.267387\n H 2.624859 -0.616749 -1.060810\n H 3.158320 -0.877181 3.145662\n H 1.621040 -0.257073 2.551289\n H 4.133426 1.229066 2.334389\n H 2.909976 1.556780 3.359146\n H 2.576754 -2.750136 0.019701\n H 2.778674 -2.882779 1.824572\n H 4.769838 -1.508638 -0.125772\n H 4.959905 -1.639457 1.681354"
  },
  {
    "path": "test/qm7/2917.xyz",
    "content": "12\ncharge = 0\n N 1.041185 -0.058065 0.087884\n C 2.191003 -0.062663 0.070987\n C 3.656201 -0.051357 0.053180\n C 4.263104 -1.244000 -0.745804\n N 4.668207 -0.694089 -2.031928\n C 4.583029 0.565692 -1.927738\n N 4.184680 1.076854 -0.704456\n H 4.002309 -0.035335 1.088932\n H 3.553600 -2.062201 -0.871164\n H 5.141255 -1.634516 -0.222919\n H 4.847653 1.253992 -2.724331\n H 3.682173 1.950587 -0.678943"
  },
  {
    "path": "test/qm7/2918.xyz",
    "content": "10\ncharge = 0\n N 0.994845 -0.075358 -0.080426\n C 2.146247 -0.085376 -0.076194\n C 3.564778 -0.062408 -0.071149\n C 4.361583 1.054478 -0.070808\n N 5.632785 0.573881 -0.065150\n C 5.560688 -0.783646 -0.062350\n N 4.327815 -1.202421 -0.065847\n H 4.126600 2.105404 -0.074023\n H 6.472208 1.127432 -0.063377\n H 6.439270 -1.410977 -0.057775"
  },
  {
    "path": "test/qm7/2919.xyz",
    "content": "10\ncharge = 0\n N 1.030461 -0.054739 0.085556\n C 2.177015 -0.054662 0.009857\n C 3.623807 -0.054575 -0.086898\n C 4.234730 1.073755 -0.866432\n N 5.023665 0.656572 -1.772589\n N 5.023835 -0.768791 -1.771166\n C 4.235027 -1.184332 -0.864146\n H 4.041906 -0.053479 0.931609\n H 4.066302 2.127430 -0.681950\n H 4.066852 -2.237668 -0.677531"
  },
  {
    "path": "test/qm7/2920.xyz",
    "content": "12\ncharge = 0\n N 1.054602 -0.109351 -0.683817\n C 2.155942 -0.090671 -0.354725\n C 3.544216 -0.065302 0.065177\n C 4.025868 -1.353266 0.748316\n N 5.045027 -0.815924 1.648424\n N 4.694133 0.460715 2.009093\n C 3.867134 0.928372 1.165902\n H 4.161843 0.160887 -0.815317\n H 4.445919 -2.075505 0.049706\n H 3.194975 -1.816112 1.296392\n H 5.258166 -1.371760 2.463454\n H 3.513177 1.948497 1.214886"
  },
  {
    "path": "test/qm7/2921.xyz",
    "content": "10\ncharge = 0\n N 0.907219 0.046601 0.086994\n C 2.059426 0.051338 0.090449\n C 3.471530 0.044847 0.094664\n C 4.312692 1.141083 0.098111\n N 5.555913 0.644334 0.101402\n N 5.601929 -0.689708 0.100411\n C 4.341853 -1.069955 0.096321\n H 4.101415 2.198114 0.098376\n H 6.417691 1.162477 0.104418\n H 4.081432 -2.117012 0.094654"
  },
  {
    "path": "test/qm7/2922.xyz",
    "content": "17\ncharge = 0\n N 2.906378 -0.345150 1.594879\n C 2.384379 -0.130792 0.251719\n C 3.008191 -1.091806 -0.718080\n N 2.722808 -2.509843 -0.624769\n C 2.169056 -1.750413 -1.751371\n C 2.691376 -2.076882 -3.085653\n C 1.997905 -1.959905 -4.210556\n H 2.517880 0.330610 2.240755\n H 3.912062 -0.222517 1.608319\n H 2.531140 0.892376 -0.129342\n H 1.303141 -0.306045 0.280204\n H 4.044122 -0.875878 -0.976862\n H 2.017827 -2.672036 0.087729\n H 1.109780 -1.502954 -1.719653\n H 3.717593 -2.435989 -3.108700\n H 0.968063 -1.616028 -4.208871\n H 2.432510 -2.204357 -5.172151"
  },
  {
    "path": "test/qm7/2923.xyz",
    "content": "15\ncharge = 0\n N 3.476827 0.319666 0.961129\n C 2.505511 -0.047068 -0.050523\n C 3.032974 0.263043 -1.421381\n N 2.136612 0.314237 -2.559727\n C 2.706856 1.570836 -2.052038\n C 3.634991 2.271991 -2.891256\n C 4.417374 2.879600 -3.569639\n H 3.170279 0.037833 1.882644\n H 3.619500 1.321789 0.977501\n H 1.520462 0.441471 0.058900\n H 2.331092 -1.126157 0.022580\n H 4.006032 -0.163535 -1.645265\n H 1.170603 0.240473 -2.253026\n H 2.043723 2.214965 -1.478325\n H 5.110776 3.408785 -4.179164"
  },
  {
    "path": "test/qm7/2924.xyz",
    "content": "10\ncharge = 0\n N 0.908480 0.013251 -0.161923\n C 2.054591 0.026763 -0.067010\n C 3.488202 0.014175 0.034242\n N 4.278930 -0.701719 -0.953926\n C 4.263984 0.750593 -1.010657\n C 5.479456 1.432494 -0.650407\n N 6.434052 2.002495 -0.360096\n H 3.879619 -0.022338 1.045011\n H 3.691087 -1.089554 -1.685386\n H 3.686390 1.243131 -1.786536"
  },
  {
    "path": "test/qm7/2925.xyz",
    "content": "13\ncharge = 0\n N 1.054654 0.231610 -0.633801\n C 2.147807 0.164220 -0.284868\n C 3.560104 0.098266 0.127515\n N 3.848553 -1.100396 0.900929\n C 4.655827 -0.756386 2.068323\n C 4.551711 0.731144 2.130605\n C 3.938930 1.216712 1.063565\n H 4.148059 0.172180 -0.802765\n H 4.234679 -1.843865 0.341830\n H 5.707112 -1.068298 1.972620\n H 4.264382 -1.232463 2.975698\n H 4.940584 1.315780 2.954175\n H 3.725397 2.253507 0.843864"
  },
  {
    "path": "test/qm7/2926.xyz",
    "content": "19\ncharge = 0\n N 2.560228 0.367700 1.506441\n C 2.444081 0.045517 0.093844\n C 2.994198 1.131254 -0.823429\n N 2.841670 0.791340 -2.229404\n C 2.519824 2.587283 -0.603522\n C 3.967281 3.057782 -0.839372\n C 4.435328 1.616789 -0.565954\n H 2.433536 -0.458822 2.075009\n H 1.847529 1.028976 1.786642\n H 1.410381 -0.174721 -0.225266\n H 3.024582 -0.866190 -0.091265\n H 1.865809 0.622613 -2.449780\n H 3.347771 -0.061552 -2.442635\n H 2.208781 2.765252 0.428005\n H 1.744234 2.949733 -1.281196\n H 4.349513 3.841202 -0.183828\n H 4.129646 3.346060 -1.877416\n H 4.703516 1.466603 0.480793\n H 5.208873 1.197911 -1.213145"
  },
  {
    "path": "test/qm7/2927.xyz",
    "content": "17\ncharge = 0\n N 3.059345 1.350334 -0.510102\n C 2.344682 0.183504 -0.016399\n C 2.985556 -1.097811 -0.540752\n N 2.238875 -2.280955 -0.114067\n C 3.166664 -3.327985 0.307992\n C 4.454350 -2.587695 0.478768\n C 4.356714 -1.354943 0.002596\n H 2.736516 2.190641 -0.049068\n H 2.893284 1.477223 -1.501396\n H 1.275427 0.163730 -0.278438\n H 2.402526 0.168836 1.075342\n H 3.040963 -1.009581 -1.643060\n H 1.587411 -2.600669 -0.813768\n H 3.278198 -4.136813 -0.433248\n H 2.834388 -3.802614 1.240401\n H 5.333310 -3.029927 0.930966\n H 5.128792 -0.597775 -0.010356"
  },
  {
    "path": "test/qm7/2928.xyz",
    "content": "12\ncharge = 0\n N 1.161837 0.182980 0.162963\n C 2.303745 0.093535 0.069209\n C 3.734915 0.035737 -0.053000\n N 4.389942 -1.056891 -0.016753\n C 5.795719 -0.679098 -0.174301\n C 5.844900 0.867472 -0.312796\n N 4.434275 1.192278 -0.215118\n H 6.206247 -1.183861 -1.052286\n H 6.360986 -1.032607 0.691548\n H 6.263063 1.188383 -1.270966\n H 6.419980 1.340914 0.487861\n H 4.032291 2.109267 -0.258970"
  },
  {
    "path": "test/qm7/2929.xyz",
    "content": "10\ncharge = 0\n N 0.957548 -0.098990 -0.065764\n C 2.107394 -0.034682 -0.070286\n C 3.524575 -0.008647 -0.074542\n N 4.286591 1.061289 -0.079483\n C 5.560696 0.592503 -0.082141\n C 5.571890 -0.778976 -0.078659\n N 4.264948 -1.150765 -0.073795\n H 6.407083 1.261203 -0.086387\n H 6.374369 -1.497788 -0.079228\n H 3.903706 -2.089738 -0.070315"
  },
  {
    "path": "test/qm7/2930.xyz",
    "content": "12\ncharge = 0\n N 1.132397 -0.031001 0.358600\n C 2.279101 -0.033077 0.229765\n C 3.678662 0.058489 0.073583\n N 4.426638 -0.988099 -0.021768\n N 5.683813 -0.613074 -0.158697\n C 5.892821 0.828333 -0.166771\n C 4.454831 1.354843 0.000605\n H 6.386998 -1.321142 -0.245676\n H 6.349087 1.153772 -1.105779\n H 6.547097 1.134917 0.654045\n H 4.130503 1.969213 -0.841746\n H 4.326942 1.950016 0.907039"
  },
  {
    "path": "test/qm7/2931.xyz",
    "content": "10\ncharge = 0\n N 0.946438 0.066239 -0.031158\n C 2.097243 0.040162 -0.028843\n C 3.514735 -0.066394 -0.025415\n N 4.285037 0.963081 -0.019959\n N 5.623301 0.519304 -0.018420\n C 5.635682 -0.760374 -0.022994\n C 4.274343 -1.345147 -0.029700\n H 6.568806 -1.311009 -0.023094\n H 4.065662 -1.968308 0.846877\n H 4.070354 -1.960054 -0.913194"
  },
  {
    "path": "test/qm7/2932.xyz",
    "content": "19\ncharge = 0\n N 1.035495 -0.734172 0.494576\n C 2.463346 -0.479656 0.370755\n C 3.078149 -1.379282 -0.687530\n C 4.546437 -1.133300 -0.893287\n C 5.559997 -1.748459 0.037851\n C 5.461083 -2.227991 -1.370020\n N 6.559520 -2.016952 -2.267000\n H 0.619008 -0.115700 1.179081\n H 0.875476 -1.680221 0.820591\n H 3.022638 -0.604570 1.311571\n H 2.592931 0.565164 0.068654\n H 2.530041 -1.239306 -1.625471\n H 2.929237 -2.427610 -0.396356\n H 4.801314 -0.140446 -1.257050\n H 5.201911 -2.394494 0.831195\n H 6.431523 -1.161236 0.305976\n H 4.991421 -3.199072 -1.504215\n H 7.148426 -1.258431 -1.948991\n H 6.231668 -1.779457 -3.195530"
  },
  {
    "path": "test/qm7/2933.xyz",
    "content": "20\ncharge = 0\n N 1.182928 -2.757679 -0.095280\n C 2.566285 -2.790258 0.357282\n C 3.384915 -1.718634 -0.338350\n C 4.829647 -1.687016 0.104011\n C 5.777180 -2.844733 -0.283465\n C 6.897310 -1.806844 -0.481276\n C 5.808421 -0.724359 -0.598884\n H 0.634752 -3.466711 0.375428\n H 1.135376 -2.962325 -1.086611\n H 3.056042 -3.766822 0.210839\n H 2.571345 -2.598689 1.435914\n H 2.913644 -0.745813 -0.159743\n H 3.349400 -1.885405 -1.423942\n H 4.881526 -1.526933 1.187657\n H 5.474453 -3.287919 -1.237261\n H 5.938878 -3.647873 0.437750\n H 7.578217 -1.942319 -1.322932\n H 7.490005 -1.680306 0.427559\n H 5.514441 -0.568903 -1.641083\n H 5.992335 0.248922 -0.140113"
  },
  {
    "path": "test/qm7/2934.xyz",
    "content": "16\ncharge = 0\n N 3.852639 -2.477712 0.373659\n C 3.715919 -1.344887 0.231788\n C 3.556310 0.093372 0.080552\n C 4.094275 0.867373 1.274233\n C 3.864217 2.390133 1.314458\n C 3.653531 2.266641 2.835552\n C 3.369884 0.766142 2.630054\n H 2.491450 0.307800 -0.057755\n H 4.066727 0.400459 -0.838186\n H 5.157076 0.644312 1.402989\n H 2.933221 2.658592 0.806717\n H 4.661863 3.038550 0.948982\n H 2.872031 2.874973 3.291321\n H 4.584700 2.427004 3.382519\n H 2.301385 0.579842 2.489502\n H 3.754162 0.056408 3.362716"
  },
  {
    "path": "test/qm7/2935.xyz",
    "content": "19\ncharge = 0\n N 0.830834 1.666586 1.284088\n C 2.218512 1.994117 0.991352\n C 3.127610 0.826962 1.327623\n C 4.586485 1.094843 1.008854\n C 5.335180 1.972521 2.034276\n C 5.947643 0.665693 2.561938\n N 5.511097 -0.009567 1.329516\n H 0.220734 2.433173 1.029482\n H 0.708343 1.513389 2.278170\n H 2.579056 2.895762 1.512609\n H 2.294583 2.204685 -0.080765\n H 2.787058 -0.050117 0.765392\n H 3.027832 0.577932 2.393073\n H 4.671553 1.422625 -0.034621\n H 4.719877 2.547752 2.726858\n H 6.071046 2.632540 1.575540\n H 5.458233 0.308665 3.476544\n H 7.028994 0.652606 2.722924\n H 5.071029 -0.913057 1.454975"
  },
  {
    "path": "test/qm7/2936.xyz",
    "content": "15\ncharge = 0\n N 3.596750 -2.340765 0.416654\n C 3.660141 -1.209932 0.217572\n C 3.764111 0.210713 -0.072162\n C 3.885182 0.485114 -1.575977\n C 4.377605 1.914399 -1.872045\n C 5.760589 1.278893 -2.098182\n N 5.097714 -0.026462 -2.215572\n H 4.636281 0.607119 0.458034\n H 2.880829 0.716991 0.330151\n H 2.961036 0.167183 -2.068352\n H 4.282564 2.645461 -1.068963\n H 3.946183 2.320215 -2.785888\n H 6.422512 1.384472 -1.229155\n H 6.310182 1.587407 -2.990499\n H 5.542509 -0.830198 -1.789818"
  },
  {
    "path": "test/qm7/2937.xyz",
    "content": "19\ncharge = 0\n N 0.918566 0.122756 0.064718\n C 2.373218 0.126312 0.041652\n C 2.921526 1.246439 0.907222\n C 4.429331 1.259217 0.970183\n C 5.133709 2.233342 1.930656\n N 6.101886 1.171995 2.248903\n C 5.163332 0.153264 1.753297\n H 0.552469 -0.641595 -0.488651\n H 0.559217 0.977879 -0.343267\n H 2.801677 0.215558 -0.970290\n H 2.716317 -0.834816 0.439911\n H 2.502277 1.148068 1.914441\n H 2.566640 2.209362 0.515946\n H 4.856235 1.350549 -0.032966\n H 4.475679 2.507538 2.767817\n H 5.570471 3.144169 1.511538\n H 6.361740 1.092280 3.223393\n H 4.513527 -0.276173 2.530005\n H 5.626482 -0.661545 1.189902"
  },
  {
    "path": "test/qm7/2938.xyz",
    "content": "15\ncharge = 0\n N 5.182700 0.697681 -1.943134\n C 4.520372 0.409152 -1.048849\n C 3.696693 0.021428 0.086692\n C 4.283560 -1.149298 0.854254\n C 3.423538 -1.796868 1.952790\n N 3.917428 -3.107410 1.509673\n C 4.296596 -2.543671 0.205002\n H 2.697931 -0.228488 -0.285253\n H 3.585760 0.891808 0.741573\n H 5.273446 -0.892547 1.234879\n H 2.351400 -1.631212 1.770026\n H 3.647819 -1.544839 2.992381\n H 3.236519 -3.854887 1.489553\n H 3.520490 -2.631187 -0.568965\n H 5.242437 -2.908751 -0.200421"
  },
  {
    "path": "test/qm7/2939.xyz",
    "content": "19\ncharge = 0\n N 1.168030 1.276527 -0.560997\n C 2.598553 1.541294 -0.595804\n C 3.295890 0.844962 0.559552\n C 4.796798 1.035568 0.575117\n N 5.558195 0.522445 -0.532603\n C 5.347300 2.286302 1.192288\n C 5.496489 0.969044 1.897623\n H 0.702101 1.716396 -1.344511\n H 0.758983 1.667037 0.279706\n H 2.855067 2.612799 -0.573791\n H 2.982836 1.145376 -1.541913\n H 3.058198 -0.224627 0.517974\n H 2.879401 1.218029 1.503227\n H 5.297112 0.976994 -1.399114\n H 5.395923 -0.471463 -0.648722\n H 4.646109 3.006212 1.597574\n H 6.233791 2.710539 0.739054\n H 4.899481 0.790437 2.783940\n H 6.481221 0.520129 1.903911"
  },
  {
    "path": "test/qm7/2940.xyz",
    "content": "20\ncharge = 0\n N 1.224418 2.738387 -0.032605\n C 2.632873 2.619815 0.322695\n C 2.883013 1.311592 1.050654\n C 4.346603 1.031362 1.371949\n C 4.974035 1.995118 2.344939\n C 6.464216 2.067739 2.470644\n C 5.707490 3.210333 1.863066\n H 1.052960 3.606749 -0.524078\n H 0.655962 2.763278 0.806101\n H 3.005285 3.456222 0.931811\n H 3.213728 2.626243 -0.606723\n H 2.479407 0.500070 0.437110\n H 2.303871 1.305776 1.983944\n H 4.932490 1.031807 0.444068\n H 4.425381 0.016429 1.778111\n H 4.420596 2.118576 3.272540\n H 7.052331 1.443082 1.807893\n H 6.895542 2.203938 3.454581\n H 5.787190 3.351990 0.791552\n H 5.622506 4.129314 2.430158"
  },
  {
    "path": "test/qm7/2941.xyz",
    "content": "16\ncharge = 0\n N 0.818713 -0.256244 0.082597\n C 1.946623 -0.090017 -0.066576\n C 3.377099 0.091566 -0.251213\n C 4.147433 -1.231720 -0.229792\n C 5.623524 -1.017229 -0.408634\n C 6.473541 -0.656344 0.772692\n C 6.594516 -2.011819 0.144211\n H 3.746525 0.755546 0.536013\n H 3.536525 0.609405 -1.202080\n H 3.758431 -1.887576 -1.014442\n H 3.961508 -1.739025 0.721727\n H 5.903562 -0.556480 -1.351945\n H 5.988488 -0.592982 1.740345\n H 7.283256 0.048541 0.632354\n H 6.190529 -2.857951 0.687504\n H 7.485727 -2.233382 -0.429062"
  },
  {
    "path": "test/qm7/2942.xyz",
    "content": "14\ncharge = 0\n N 1.038869 -1.452200 0.620382\n C 2.174110 -1.603279 0.487707\n C 3.569459 -1.816470 0.333390\n C 4.401736 -0.844138 -0.049869\n C 5.844500 -0.983179 -0.279927\n C 6.548684 -2.302872 -0.268728\n C 6.336449 -1.605601 -1.570766\n H 3.923696 -2.818319 0.551002\n H 3.986024 0.144489 -0.228526\n H 6.423640 -0.127519 0.051924\n H 5.969483 -3.197025 -0.076614\n H 7.548487 -2.325447 0.145504\n H 5.582056 -2.003569 -2.237609\n H 7.182418 -1.140750 -2.060870"
  },
  {
    "path": "test/qm7/2943.xyz",
    "content": "12\ncharge = 0\n N 1.024271 0.078838 -0.030790\n C 2.180313 0.077070 -0.033884\n C 3.545475 0.075047 -0.039320\n C 4.753300 0.073509 -0.045539\n C 6.174861 0.071627 -0.057816\n C 6.910917 -0.660482 -1.158806\n C 6.913157 0.824696 -1.143062\n H 6.635202 0.060308 0.924209\n H 6.304354 -1.162403 -1.900767\n H 7.811004 -1.186353 -0.867964\n H 6.308308 1.344128 -1.874309\n H 7.814837 1.341604 -0.841261"
  },
  {
    "path": "test/qm7/2944.xyz",
    "content": "18\ncharge = 0\n N 0.678865 0.255200 -0.266338\n C 2.128439 0.203447 -0.212297\n C 2.810949 -0.603633 -1.286553\n C 2.217650 -1.214987 -2.301621\n C 2.695644 1.604122 -0.193980\n C 2.649180 2.405900 1.064524\n C 3.960974 1.888771 0.554956\n H 0.291290 -0.679880 -0.311056\n H 0.374546 0.741964 -1.102029\n H 2.394912 -0.255244 0.751581\n H 3.894436 -0.657962 -1.195151\n H 1.141084 -1.187585 -2.436293\n H 2.788038 -1.767112 -3.039133\n H 2.557878 2.147339 -1.125395\n H 2.215042 1.928568 1.934638\n H 2.452856 3.468118 0.991414\n H 4.423364 1.068892 1.093038\n H 4.664243 2.593794 0.129583"
  },
  {
    "path": "test/qm7/2945.xyz",
    "content": "16\ncharge = 0\n N 1.098041 -0.030868 0.192590\n C 2.547387 0.081389 0.051600\n C 3.064096 1.413985 0.383625\n C 3.446177 2.521519 0.651541\n C 3.202809 -1.017725 0.860445\n C 4.625459 -0.939296 1.306938\n C 3.518894 -0.832637 2.313140\n H 0.639809 0.703947 -0.333418\n H 0.848207 0.105337 1.166027\n H 2.780857 -0.101042 -1.004899\n H 3.783470 3.503828 0.884920\n H 2.834120 -1.995308 0.570184\n H 5.173467 -0.032170 1.082270\n H 5.214704 -1.847151 1.278429\n H 3.345587 0.146168 2.745124\n H 3.342715 -1.664976 2.982684"
  },
  {
    "path": "test/qm7/2946.xyz",
    "content": "18\ncharge = 0\n N 1.605988 0.384607 -0.628027\n C 2.956111 -0.010979 -0.247655\n C 3.251705 0.432497 1.146166\n C 4.299177 1.174507 1.488716\n C 4.660450 1.609841 2.853031\n C 4.096886 0.964747 4.078309\n C 5.533174 0.738574 3.721204\n H 1.372849 0.029612 -1.546711\n H 1.536742 1.394212 -0.666371\n H 3.745360 0.361182 -0.919303\n H 2.996438 -1.106307 -0.291846\n H 2.529472 0.121929 1.897752\n H 4.983685 1.494579 0.702349\n H 4.870159 2.672858 2.936511\n H 3.413376 0.135381 3.949961\n H 3.872712 1.599800 4.926144\n H 5.801859 -0.233762 3.326806\n H 6.299448 1.215721 4.319765"
  },
  {
    "path": "test/qm7/2947.xyz",
    "content": "18\ncharge = 0\n N 1.345262 0.696158 0.214045\n C 2.745069 0.329150 0.139651\n C 3.249133 -0.382908 1.364844\n C 2.446860 -0.758922 2.354853\n C 4.714099 -0.625355 1.353416\n C 5.364159 -1.688665 2.176322\n C 5.263664 -1.864102 0.692740\n H 1.034332 1.084180 -0.666480\n H 1.203836 1.405834 0.922807\n H 3.419690 1.182994 -0.046745\n H 2.879822 -0.339164 -0.719676\n H 1.377814 -0.597063 2.293445\n H 2.835826 -1.249939 3.238763\n H 5.307959 0.270743 1.189719\n H 4.732430 -2.312438 2.795262\n H 6.335939 -1.473586 2.602833\n H 4.542786 -2.585480 0.326929\n H 6.162220 -1.774528 0.094681"
  },
  {
    "path": "test/qm7/2948.xyz",
    "content": "16\ncharge = 0\n N 1.071489 0.145753 -0.088867\n C 2.516217 -0.015004 0.044218\n C 3.032943 0.700066 1.201318\n C 3.464489 1.311593 2.144549\n C 3.975080 2.025485 3.275692\n C 5.275299 2.783859 3.163073\n C 3.993086 3.534694 3.270710\n H 0.757169 -0.278488 -0.953245\n H 0.839019 1.130262 -0.133272\n H 3.085321 0.316478 -0.839216\n H 2.729716 -1.083025 0.163693\n H 3.781677 1.558208 4.235595\n H 5.771663 2.759447 2.202013\n H 5.935715 2.761489 4.020687\n H 3.613627 4.023661 2.383271\n H 3.762491 4.034211 4.203181"
  },
  {
    "path": "test/qm7/2949.xyz",
    "content": "19\ncharge = 0\n N 1.397937 -2.265009 -0.931091\n C 2.727056 -1.865109 -1.373952\n C 2.856625 -0.352599 -1.346515\n C 4.244784 0.169209 -1.698853\n C 4.680914 -0.120820 -3.108780\n C 6.111054 -0.126151 -3.465192\n N 5.347708 -1.373305 -3.455835\n H 1.313484 -3.273874 -0.926991\n H 0.698717 -1.919683 -1.578441\n H 2.988955 -2.238254 -2.374887\n H 3.453714 -2.296258 -0.675115\n H 2.573927 -0.003262 -0.348883\n H 2.125771 0.081392 -2.041461\n H 4.987883 -0.246041 -1.005129\n H 4.260421 1.254343 -1.546342\n H 3.978051 0.204558 -3.873819\n H 6.823584 0.051082 -2.664645\n H 6.435736 0.207366 -4.444806\n H 5.556491 -1.896503 -2.611254"
  },
  {
    "path": "test/qm7/2950.xyz",
    "content": "15\ncharge = 0\n N 0.925897 0.003907 0.128081\n C 2.075132 -0.026844 0.126976\n C 3.528454 -0.046106 0.150205\n C 4.109181 0.930892 1.178002\n C 5.608906 0.884733 1.198213\n C 6.349481 1.165696 2.439922\n N 6.305126 -0.191129 1.897538\n H 3.892320 0.197419 -0.852570\n H 3.856702 -1.067743 0.363585\n H 3.717466 0.690790 2.171718\n H 3.768893 1.943674 0.942277\n H 6.084907 1.152758 0.257040\n H 5.768556 1.388179 3.329989\n H 7.320505 1.646145 2.397918\n H 5.643383 -0.751690 2.426217"
  },
  {
    "path": "test/qm7/2951.xyz",
    "content": "13\ncharge = 0\n N 0.908387 -0.082989 -0.701088\n C 2.060593 -0.089121 -0.721190\n C 3.480928 -0.126099 -0.753060\n C 4.232210 0.940956 -0.472045\n C 5.704018 0.983640 -0.527236\n C 6.489821 0.018931 -1.316264\n N 6.363625 1.397876 -1.775849\n H 3.926039 -1.080952 -1.011956\n H 3.737219 1.865166 -0.183664\n H 6.168456 1.429353 0.348630\n H 5.962077 -0.756637 -1.860862\n H 7.480119 -0.260598 -0.974900\n H 5.674797 1.447294 -2.521037"
  },
  {
    "path": "test/qm7/2952.xyz",
    "content": "11\ncharge = 0\n N 1.019090 0.106774 0.015423\n C 2.174108 0.071369 0.030784\n C 3.539040 0.029299 0.046029\n C 4.745647 -0.013800 0.054786\n C 6.171544 -0.038200 0.069950\n C 6.893850 -0.729119 -1.033448\n N 6.922272 0.715350 -0.941447\n H 6.619983 -0.023539 1.058455\n H 6.290993 -1.200350 -1.801914\n H 7.827768 -1.226687 -0.797737\n H 6.280195 1.131203 -1.608671"
  },
  {
    "path": "test/qm7/2953.xyz",
    "content": "17\ncharge = 0\n N 0.646026 0.007392 -0.523342\n C 2.067073 -0.238838 -0.386611\n C 2.479891 -1.668476 -0.164354\n C 1.665464 -2.696355 0.024113\n C 2.833316 0.340299 -1.567268\n C 2.241418 0.406198 -2.913255\n N 2.432685 1.620090 -2.119478\n H 0.184841 -0.011511 0.375526\n H 0.210634 -0.700466 -1.102219\n H 2.400444 0.333747 0.491431\n H 3.554778 -1.841140 -0.164983\n H 0.586566 -2.580430 0.044563\n H 2.049544 -3.698581 0.171341\n H 3.909814 0.208452 -1.489310\n H 1.226848 0.044961 -3.046341\n H 2.875335 0.317030 -3.788644\n H 1.534633 1.857808 -1.701659"
  },
  {
    "path": "test/qm7/2954.xyz",
    "content": "15\ncharge = 0\n N 0.901422 0.004558 0.070355\n C 2.349818 -0.025790 -0.106971\n C 2.990429 1.282165 0.067806\n C 3.477281 2.368841 0.231739\n C 2.932692 -1.071394 0.822883\n C 4.350272 -1.066780 1.213024\n N 3.312132 -0.736198 2.189079\n H 0.489700 0.703480 -0.536122\n H 0.679564 0.271950 1.022944\n H 2.541212 -0.358136 -1.134790\n H 3.905866 3.334725 0.362696\n H 2.415170 -2.021508 0.729829\n H 4.972128 -0.259215 0.839867\n H 4.861587 -2.007681 1.382981\n H 3.290236 0.273695 2.309789"
  },
  {
    "path": "test/qm7/2955.xyz",
    "content": "17\ncharge = 0\n N 1.698524 0.313059 -1.118397\n C 2.480339 0.005536 0.071995\n C 3.066764 1.254173 0.642192\n C 4.363536 1.443282 0.859059\n C 4.988171 2.663590 1.407275\n C 5.304790 3.810301 0.520978\n N 4.265116 3.916652 1.538352\n H 1.214536 -0.510123 -1.453587\n H 2.305890 0.632042 -1.863235\n H 3.283358 -0.729929 -0.088490\n H 1.793611 -0.431291 0.806737\n H 2.345209 2.035667 0.873022\n H 5.055798 0.632652 0.633308\n H 5.678828 2.480599 2.228146\n H 5.003581 3.725218 -0.518321\n H 6.193500 4.405794 0.701388\n H 3.351028 3.840677 1.104970"
  },
  {
    "path": "test/qm7/2956.xyz",
    "content": "17\ncharge = 0\n N 1.248579 -0.468845 -0.229769\n C 2.660052 -0.155371 -0.149290\n C 3.112519 0.845989 -1.176615\n C 2.272700 1.459800 -2.003559\n C 4.579665 1.079959 -1.176450\n C 5.182758 2.332954 -1.655815\n N 5.158344 2.041398 -0.223276\n H 0.970605 -1.051952 0.548106\n H 1.047670 -0.983389 -1.078802\n H 3.319791 -1.035918 -0.237379\n H 2.864607 0.257623 0.846144\n H 1.205054 1.290627 -1.933008\n H 2.628016 2.151089 -2.758045\n H 5.179842 0.174904 -1.251925\n H 4.523451 3.106504 -2.033607\n H 6.167649 2.312523 -2.109574\n H 4.401699 2.568206 0.204353"
  },
  {
    "path": "test/qm7/2957.xyz",
    "content": "15\ncharge = 0\n N 0.918542 -0.000549 -0.060064\n C 2.375173 0.066309 -0.065650\n C 2.888613 0.647534 1.165787\n C 3.313721 1.149679 2.174209\n C 3.794261 1.743523 3.387365\n C 5.158479 2.327169 3.429714\n N 3.995277 3.196945 3.465190\n H 0.586305 -0.341061 -0.953983\n H 0.530095 0.924421 0.076420\n H 2.796623 0.637817 -0.908260\n H 2.762995 -0.953833 -0.162167\n H 3.395112 1.314332 4.301192\n H 5.746445 2.270528 2.520157\n H 5.723233 2.274106 4.354066\n H 3.835127 3.600490 2.548023"
  },
  {
    "path": "test/qm7/2958.xyz",
    "content": "18\ncharge = 0\n N 1.043331 0.438708 -0.770534\n C 2.384620 -0.125348 -0.692678\n C 2.470926 -1.466018 0.051225\n C 2.036666 -1.345415 1.472319\n C 0.959448 -1.913314 1.998375\n C 2.947517 -0.162726 -2.082671\n C 3.504686 -1.198416 -2.693940\n H 0.625128 0.467197 0.152654\n H 0.454853 -0.158192 -1.341703\n H 2.989277 0.601439 -0.129638\n H 3.508943 -1.818291 0.023155\n H 1.857779 -2.209277 -0.469473\n H 2.660406 -0.717679 2.108232\n H 0.308881 -2.549431 1.405606\n H 0.695507 -1.775450 3.040680\n H 2.847468 0.780616 -2.614787\n H 3.618682 -2.166046 -2.217941\n H 3.875273 -1.111556 -3.708780"
  },
  {
    "path": "test/qm7/2959.xyz",
    "content": "16\ncharge = 0\n N 0.943251 0.168768 -0.167394\n C 2.357981 -0.023766 0.112523\n C 2.700337 -0.248989 1.605336\n C 2.331060 0.928671 2.440454\n C 1.371934 0.944226 3.356770\n C 2.875237 -1.130515 -0.685272\n C 3.302629 -2.062999 -1.308199\n H 0.559564 0.838163 0.491160\n H 0.444712 -0.703723 -0.036149\n H 2.879484 0.886617 -0.211693\n H 3.775762 -0.441675 1.684557\n H 2.179384 -1.146456 1.951853\n H 2.892404 1.843245 2.252157\n H 0.790306 0.055242 3.581494\n H 1.144189 1.837884 3.926469\n H 3.681177 -2.881692 -1.873168"
  },
  {
    "path": "test/qm7/2960.xyz",
    "content": "16\ncharge = 0\n N 1.025045 0.046825 0.289574\n C 2.411390 0.096269 -0.142143\n C 2.813498 -1.005396 -1.138996\n C 2.551753 -2.334171 -0.616520\n C 2.319861 -3.418782 -0.155434\n C 2.699929 1.478258 -0.647169\n C 3.262642 1.808423 -1.800923\n H 0.812482 -0.868857 0.668810\n H 0.407175 0.199116 -0.499840\n H 3.019795 -0.050988 0.760536\n H 3.877819 -0.917653 -1.381986\n H 2.259389 -0.867062 -2.074559\n H 2.125766 -4.387256 0.240938\n H 2.380371 2.260894 0.036680\n H 3.591605 1.071129 -2.525131\n H 3.421380 2.847452 -2.064848"
  },
  {
    "path": "test/qm7/2961.xyz",
    "content": "14\ncharge = 0\n N 1.049541 -0.044193 0.100450\n C 2.496839 -0.101628 -0.010126\n C 2.998510 -0.943545 -1.210644\n C 4.433672 -1.155288 -1.220526\n C 5.620445 -1.332581 -1.198924\n C 3.037518 1.252168 -0.073241\n C 3.474133 2.365684 -0.162251\n H 0.656642 -0.977579 0.102299\n H 0.651397 0.463871 -0.679924\n H 2.880178 -0.573545 0.901976\n H 2.685302 -0.453652 -2.138416\n H 2.491536 -1.913898 -1.171105\n H 6.673883 -1.482966 -1.185917\n H 3.866815 3.352663 -0.228660"
  },
  {
    "path": "test/qm7/2962.xyz",
    "content": "18\ncharge = 0\n N 1.654708 -1.081819 -0.227572\n C 2.705189 -0.146181 0.152634\n C 2.951653 0.830189 -0.948678\n C 4.133900 1.050371 -1.511063\n C 4.396215 2.038996 -2.605873\n C 5.344293 3.117369 -2.177448\n C 6.526654 3.352930 -2.728251\n H 1.430066 -1.701510 0.540419\n H 1.963944 -1.657648 -1.001080\n H 3.657976 -0.621048 0.432978\n H 2.351045 0.396899 1.037226\n H 2.074016 1.368703 -1.303338\n H 5.001347 0.497101 -1.152109\n H 3.445176 2.486642 -2.915892\n H 4.814147 1.526389 -3.479855\n H 5.015285 3.727651 -1.338461\n H 6.890019 2.760716 -3.562930\n H 7.172465 4.146340 -2.370119"
  },
  {
    "path": "test/qm7/2963.xyz",
    "content": "16\ncharge = 0\n N 1.716447 -1.167993 -0.466908\n C 2.615957 -0.196641 0.140688\n C 3.027357 0.826425 -0.864701\n C 4.284601 1.126196 -1.159862\n C 4.692838 2.154825 -2.175074\n C 5.562553 3.181888 -1.618045\n C 6.282701 4.017777 -1.145363\n H 1.361598 -1.812847 0.227606\n H 2.209040 -1.713715 -1.163323\n H 3.515418 -0.633283 0.600876\n H 2.061303 0.302562 0.944215\n H 2.212237 1.332194 -1.379667\n H 5.096582 0.615953 -0.645730\n H 3.803444 2.623588 -2.607287\n H 5.222996 1.666851 -3.002985\n H 6.917929 4.762709 -0.728341"
  },
  {
    "path": "test/qm7/2964.xyz",
    "content": "18\ncharge = 0\n N 0.580425 0.033018 0.079887\n C 2.022425 0.122672 -0.047074\n C 2.555190 1.510924 0.160721\n C 1.801457 2.516443 0.590271\n C 4.016308 1.688479 -0.166729\n C 4.290917 1.668793 -1.640006\n C 5.093776 0.814091 -2.258112\n H 0.282199 -0.931955 0.026403\n H 0.131199 0.527398 -0.681800\n H 2.409830 -0.243718 -1.011612\n H 2.472091 -0.526776 0.715655\n H 0.755179 2.368367 0.828065\n H 2.220190 3.506559 0.735035\n H 4.606781 0.901818 0.317944\n H 4.351038 2.645150 0.247400\n H 3.773696 2.430042 -2.221447\n H 5.624525 0.039569 -1.712360\n H 5.254993 0.859617 -3.329041"
  },
  {
    "path": "test/qm7/2965.xyz",
    "content": "16\ncharge = 0\n N 3.141579 -0.011604 1.101460\n C 2.473317 -0.060049 -0.192742\n C 2.796046 1.167281 -0.994249\n C 1.859154 2.021229 -1.386624\n C 4.256112 1.386476 -1.308891\n C 4.799813 0.365208 -2.193160\n C 5.236668 -0.481594 -2.923759\n H 3.109726 -0.912381 1.559677\n H 2.688069 0.658218 1.710143\n H 1.381589 -0.169554 -0.132986\n H 2.857366 -0.934357 -0.729463\n H 0.814644 1.858997 -1.142096\n H 2.098551 2.903073 -1.971010\n H 4.819062 1.367397 -0.369018\n H 4.396806 2.371781 -1.761333\n H 5.629699 -1.227901 -3.572438"
  },
  {
    "path": "test/qm7/2966.xyz",
    "content": "18\ncharge = 0\n N 2.998725 1.299024 -0.367952\n C 2.573730 -0.087355 -0.380107\n C 3.253248 -0.865015 0.756199\n C 2.687003 -2.249674 0.850568\n C 2.033737 -2.733279 1.896872\n C 4.735780 -0.918394 0.530596\n C 5.642802 -0.280021 1.257058\n H 2.565468 1.816053 -1.121847\n H 4.002762 1.359040 -0.491800\n H 2.772180 -0.614122 -1.329114\n H 1.492413 -0.122018 -0.218282\n H 3.053498 -0.325414 1.687491\n H 2.833637 -2.883900 -0.023223\n H 1.871103 -2.136185 2.788878\n H 1.640265 -3.743255 1.902275\n H 5.061715 -1.526508 -0.313423\n H 5.357130 0.332192 2.106565\n H 6.701294 -0.353458 1.034327"
  },
  {
    "path": "test/qm7/2967.xyz",
    "content": "16\ncharge = 0\n N 2.901449 1.407969 0.188580\n C 2.496725 0.031074 -0.011354\n C 3.065364 -0.861212 1.103519\n C 2.578375 -2.276780 0.963423\n C 1.770688 -2.874313 1.825486\n C 4.524951 -0.815552 1.093531\n C 5.724876 -0.775014 1.053880\n H 2.499339 2.004672 -0.522523\n H 3.909537 1.486868 0.116135\n H 2.798157 -0.396985 -0.980200\n H 1.406536 -0.027184 0.046037\n H 2.716012 -0.452117 2.058134\n H 2.923903 -2.809665 0.080634\n H 1.420853 -2.368631 2.720168\n H 1.432895 -3.892339 1.670814\n H 6.788699 -0.747931 1.035508"
  },
  {
    "path": "test/qm7/2968.xyz",
    "content": "14\ncharge = 0\n N 2.759447 0.778786 1.153488\n C 2.377498 0.080215 -0.054667\n C 2.933467 -1.356836 -0.021031\n C 2.436103 -2.136606 -1.150782\n C 2.000117 -2.755199 -2.080946\n C 4.394948 -1.348876 0.025710\n C 5.592703 -1.303698 0.075577\n H 2.318201 1.687802 1.194831\n H 3.762070 0.924813 1.173800\n H 2.712402 0.550461 -0.989864\n H 1.288235 0.008135 -0.093317\n H 2.571148 -1.813818 0.908801\n H 1.620750 -3.311940 -2.904875\n H 6.656190 -1.283057 0.114577"
  },
  {
    "path": "test/qm7/2969.xyz",
    "content": "16\ncharge = 0\n N 0.990243 -0.239095 -0.216294\n C 2.293471 0.292909 0.167886\n C 2.886174 1.076467 -0.906593\n C 3.380827 1.701204 -1.806954\n C 3.983846 2.453226 -2.899260\n C 4.884248 1.615468 -3.760949\n C 4.764142 1.499369 -5.074163\n H 0.641144 -0.850297 0.511886\n H 1.081303 -0.793630 -1.058656\n H 3.021593 -0.478609 0.465311\n H 2.154024 0.938364 1.042016\n H 4.561040 3.283950 -2.472513\n H 3.199212 2.905819 -3.513975\n H 5.676558 1.084997 -3.238827\n H 3.975716 2.008882 -5.619703\n H 5.448360 0.889874 -5.652711"
  },
  {
    "path": "test/qm7/2970.xyz",
    "content": "14\ncharge = 0\n N 1.055559 0.107838 -0.222902\n C 2.480318 -0.039559 0.051971\n C 3.011474 -1.264681 -0.528575\n C 3.452014 -2.282812 -0.987987\n C 3.976065 -3.519264 -1.557787\n C 5.254139 -3.352073 -2.241038\n C 6.305344 -3.230900 -2.804316\n H 0.702485 0.938053 0.237021\n H 0.547982 -0.683778 0.152550\n H 2.734084 -0.033003 1.123856\n H 3.004225 0.812207 -0.394922\n H 3.244909 -3.929187 -2.264512\n H 4.089776 -4.271316 -0.768188\n H 7.237836 -3.116417 -3.304169"
  },
  {
    "path": "test/qm7/2971.xyz",
    "content": "18\ncharge = 0\n N 0.649190 -0.377227 0.038676\n C 2.086124 -0.328352 -0.179909\n C 2.675028 0.933099 0.441112\n C 4.160030 0.981466 0.348646\n C 4.865460 1.919768 -0.287236\n C 6.310997 1.938023 -0.362296\n C 7.021570 2.873206 -0.992649\n H 0.259980 -1.234253 -0.333419\n H 0.193315 0.385947 -0.447602\n H 2.381462 -0.371372 -1.239748\n H 2.530958 -1.203891 0.304586\n H 2.359752 0.961378 1.491044\n H 2.244801 1.816589 -0.043879\n H 4.701190 0.172759 0.840234\n H 4.339825 2.734251 -0.784070\n H 6.829909 1.122324 0.137458\n H 6.538061 3.701449 -1.500919\n H 8.103768 2.841848 -1.020419"
  },
  {
    "path": "test/qm7/2972.xyz",
    "content": "16\ncharge = 0\n N 0.776580 -0.130021 0.025294\n C 2.224552 -0.105191 -0.099801\n C 2.823556 0.885851 0.892266\n C 4.310775 0.867453 0.893359\n C 5.083946 1.916652 0.601998\n C 6.500816 1.887936 0.603424\n C 7.704502 1.897182 0.595174\n H 0.376713 -0.828793 -0.587949\n H 0.382542 0.761688 -0.250701\n H 2.585407 0.143130 -1.109883\n H 2.600437 -1.107733 0.129090\n H 2.445562 0.624980 1.887919\n H 2.463680 1.896245 0.668580\n H 4.790741 -0.076132 1.144736\n H 4.621750 2.868420 0.347471\n H 8.768541 1.895933 0.590723"
  },
  {
    "path": "test/qm7/2973.xyz",
    "content": "18\ncharge = 0\n N 0.631744 0.820197 0.663936\n C 1.725558 0.119274 0.008048\n C 3.062973 0.693980 0.464589\n C 4.243854 0.019776 -0.173249\n C 4.942296 -0.912627 0.482881\n C 4.632808 0.372924 -1.536644\n C 4.080147 1.314428 -2.299858\n H -0.256545 0.398442 0.423973\n H 0.591656 1.783348 0.351588\n H 1.674350 0.138066 -1.090186\n H 1.680745 -0.932487 0.305357\n H 3.122257 0.597979 1.550841\n H 3.084115 1.767731 0.243759\n H 4.697643 -1.192962 1.501232\n H 5.781429 -1.419009 0.018087\n H 5.466503 -0.198362 -1.939164\n H 3.248962 1.922350 -1.960623\n H 4.449906 1.510843 -3.298866"
  },
  {
    "path": "test/qm7/2974.xyz",
    "content": "16\ncharge = 0\n N 0.988012 -0.248682 -0.020221\n C 2.420059 -0.001902 0.049832\n C 3.164904 -1.026107 -0.796227\n C 4.658238 -0.848422 -0.759839\n C 5.367690 -0.484743 -1.831153\n C 5.302548 -1.084372 0.491244\n C 5.811279 -1.300966 1.560205\n H 0.478274 0.476937 0.467623\n H 0.759304 -1.123664 0.436983\n H 2.828245 -0.015542 1.071059\n H 2.613514 0.996067 -0.355123\n H 2.812750 -0.961109 -1.827969\n H 2.918837 -2.030467 -0.430398\n H 4.879835 -0.310503 -2.783269\n H 6.441828 -0.357699 -1.781663\n H 6.275182 -1.488407 2.499496"
  },
  {
    "path": "test/qm7/2975.xyz",
    "content": "16\ncharge = 0\n N 1.055977 0.036454 0.024934\n C 2.498165 0.100676 -0.135542\n C 3.029181 -1.261635 -0.576770\n C 4.465268 -1.269902 -0.785188\n C 5.659181 -1.243037 -0.956128\n C 7.062674 -1.267706 -1.154053\n C 7.819058 -0.193171 -1.378331\n H 0.673091 0.958427 0.188719\n H 0.810486 -0.530993 0.827484\n H 3.042536 0.416595 0.766239\n H 2.725336 0.832653 -0.914762\n H 2.512584 -1.556659 -1.496174\n H 2.768473 -2.015284 0.176612\n H 7.531180 -2.248598 -1.114168\n H 7.390639 0.800878 -1.425916\n H 8.888512 -0.288618 -1.519565"
  },
  {
    "path": "test/qm7/2976.xyz",
    "content": "14\ncharge = 0\n N 1.055997 -0.019993 -0.007588\n C 2.506107 -0.013528 -0.071323\n C 3.073579 0.495751 1.254200\n C 4.521072 0.506298 1.281705\n C 5.729454 0.503762 1.282048\n C 7.092869 0.503459 1.289947\n C 8.298730 0.502568 1.296698\n H 0.664745 -0.497541 -0.808907\n H 0.691219 0.924968 -0.019687\n H 2.924052 0.589671 -0.890021\n H 2.849199 -1.039297 -0.226340\n H 2.687479 -0.130036 2.065434\n H 2.703681 1.511030 1.443284\n H 9.362707 0.502037 1.303630"
  },
  {
    "path": "test/qm7/2977.xyz",
    "content": "20\ncharge = 0\n N 0.962726 0.146845 0.193985\n C 2.409484 -0.003123 0.245640\n C 2.817560 -1.415234 -0.128085\n C 4.322908 -1.620281 -0.134562\n C 4.730035 -3.045635 -0.498887\n C 6.209386 -3.228335 -0.563819\n C 6.912444 -4.070623 0.180362\n H 0.693021 1.097646 0.412528\n H 0.523769 -0.447999 0.887035\n H 2.846332 0.247685 1.226382\n H 2.844426 0.697742 -0.475305\n H 2.398556 -1.650792 -1.112177\n H 2.357728 -2.120027 0.577532\n H 4.738880 -1.370786 0.848202\n H 4.782740 -0.921809 -0.844650\n H 4.292764 -3.293965 -1.474903\n H 4.303560 -3.750680 0.222619\n H 6.734410 -2.598831 -1.281787\n H 6.433248 -4.716503 0.910282\n H 7.989434 -4.150004 0.087097"
  },
  {
    "path": "test/qm7/2978.xyz",
    "content": "18\ncharge = 0\n N 1.001307 -0.046261 -0.030904\n C 2.455299 -0.060966 0.011624\n C 3.017413 -0.874120 -1.139196\n C 4.535695 -0.887127 -1.169469\n C 5.085889 -1.712762 -2.332763\n C 6.537907 -1.737579 -2.382302\n C 7.738442 -1.745765 -2.406017\n H 0.626780 0.534166 0.708804\n H 0.635572 -0.979701 0.115977\n H 2.867963 -0.447483 0.958164\n H 2.803898 0.973437 -0.078615\n H 2.621027 -0.469674 -2.076650\n H 2.644851 -1.904577 -1.066498\n H 4.929780 -1.290068 -0.231032\n H 4.916924 0.135958 -1.249337\n H 4.703301 -1.314867 -3.279499\n H 4.714098 -2.741430 -2.262314\n H 8.802142 -1.755673 -2.431862"
  },
  {
    "path": "test/qm7/2979.xyz",
    "content": "21\ncharge = 0\n N 0.964815 0.044671 -0.074219\n C 2.420000 0.038750 -0.048549\n C 2.972433 -0.958828 -1.048500\n C 4.491223 -0.981842 -1.095321\n C 5.045937 -1.985514 -2.092508\n C 6.561795 -2.012510 -2.133484\n N 7.035198 -2.961220 -3.130531\n H 0.597238 0.727751 0.575987\n H 0.606070 -0.857623 0.215428\n H 2.844541 -0.179642 0.945579\n H 2.763890 1.043329 -0.317977\n H 2.566601 -0.723221 -2.037854\n H 2.602219 -1.961493 -0.796335\n H 4.884702 -1.204049 -0.095327\n H 4.859824 0.020187 -1.348640\n H 4.672988 -1.765692 -3.098302\n H 4.676268 -2.988573 -1.841099\n H 6.943078 -2.210293 -1.117747\n H 6.929918 -1.019710 -2.414326\n H 6.752309 -3.901603 -2.880751\n H 8.046453 -2.961945 -3.173504"
  },
  {
    "path": "test/qm7/2980.xyz",
    "content": "11\ncharge = 0\n N 2.541292 -2.668795 0.211256\n C 3.029557 -1.634105 0.107548\n C 3.646061 -0.318729 -0.011454\n C 4.175053 0.178608 1.297926\n C 5.430536 0.586977 1.463576\n C 5.914329 1.089496 2.702337\n N 6.328785 1.503531 3.693972\n H 2.882590 0.372781 -0.388101\n H 4.438990 -0.364642 -0.762221\n H 3.479655 0.208415 2.130539\n H 6.147441 0.555963 0.648422"
  },
  {
    "path": "test/qm7/2981.xyz",
    "content": "9\ncharge = 0\n N 1.048884 -0.006486 -0.129222\n C 2.193436 -0.055043 -0.058303\n C 3.651255 -0.101720 0.009851\n C 4.140711 -0.874173 1.137807\n C 4.562694 -1.510253 2.066620\n C 5.046053 -2.233399 3.122586\n N 5.457389 -2.842863 4.012546\n H 4.032642 0.923871 0.069456\n H 4.032637 -0.528034 -0.924841"
  },
  {
    "path": "test/qm7/2982.xyz",
    "content": "13\ncharge = 0\n N 4.408396 0.659039 -2.470560\n C 4.085833 0.297858 -1.427939\n C 3.705489 -0.120913 -0.087338\n C 4.302282 0.786708 0.988907\n C 5.830922 0.763288 1.021600\n C 6.350270 -0.554540 1.354499\n N 6.722647 -1.609444 1.619206\n H 4.030672 -1.155900 0.058747\n H 2.614550 -0.115057 -0.020950\n H 3.910575 0.473498 1.958973\n H 3.977563 1.815790 0.821241\n H 6.201722 1.476953 1.761713\n H 6.240968 1.063629 0.052101"
  },
  {
    "path": "test/qm7/2983.xyz",
    "content": "13\ncharge = 0\n N 1.021284 0.014244 -0.421069\n C 2.351815 -0.097468 -0.245274\n C 2.993434 -0.738201 0.768904\n C 2.326506 -1.427794 1.861413\n C 2.932521 -2.061281 2.864849\n C 4.414021 -0.722637 0.743348\n N 5.568085 -0.725073 0.745946\n H 0.655319 0.512309 -1.208495\n H 0.364350 -0.389219 0.219788\n H 2.949008 0.385285 -1.010350\n H 1.239456 -1.418429 1.846544\n H 4.013808 -2.106286 2.936061\n H 2.358082 -2.550939 3.640505"
  },
  {
    "path": "test/qm7/2984.xyz",
    "content": "11\ncharge = 0\n N 1.057931 0.143044 -0.064454\n C 2.393025 0.089019 -0.021132\n C 3.106064 -0.815678 0.710074\n C 2.442618 -1.788984 1.496962\n C 1.821153 -2.591067 2.145549\n C 4.524433 -0.772632 0.675007\n N 5.676926 -0.732622 0.642417\n H 0.584025 0.828874 -0.619230\n H 0.512196 -0.514990 0.467374\n H 2.922847 0.824139 -0.615513\n H 1.301213 -3.313264 2.729546"
  },
  {
    "path": "test/qm7/2985.xyz",
    "content": "13\ncharge = 0\n N 0.873787 0.214418 0.039972\n C 2.225040 0.183925 -0.023912\n C 2.852114 -0.383302 -1.216148\n C 2.217056 -0.884827 -2.271098\n C 2.994193 0.666962 0.991495\n C 4.400754 0.653526 0.963317\n N 5.556758 0.654441 0.965318\n H 0.311938 -0.141319 -0.707057\n H 0.405845 0.595052 0.840195\n H 3.936358 -0.376198 -1.200523\n H 1.136437 -0.927018 -2.360642\n H 2.773423 -1.283899 -3.109815\n H 2.532546 1.088519 1.877567"
  },
  {
    "path": "test/qm7/2986.xyz",
    "content": "19\ncharge = 0\n N 0.671389 -1.901654 -0.669361\n C 2.112763 -2.031261 -0.522982\n C 2.832218 -1.063809 -1.453602\n C 4.310952 -1.068501 -1.258842\n C 5.209422 -1.383495 -2.184328\n C 6.686189 -1.375677 -1.970061\n N 7.253562 -2.675525 -2.306092\n H 0.189717 -2.520044 -0.028986\n H 0.387800 -2.170904 -1.604207\n H 2.492976 -3.048024 -0.708884\n H 2.369324 -1.785917 0.513195\n H 2.428662 -0.061709 -1.266655\n H 2.596891 -1.311683 -2.494761\n H 4.665297 -0.787534 -0.266027\n H 4.880577 -1.682942 -3.178380\n H 6.898724 -1.038905 -0.943563\n H 7.141375 -0.639680 -2.643871\n H 6.914047 -3.379825 -1.662444\n H 8.262704 -2.657510 -2.230349"
  },
  {
    "path": "test/qm7/2987.xyz",
    "content": "19\ncharge = 0\n N 1.151945 0.001066 -2.064367\n C 2.594699 0.180132 -2.016141\n C 3.234119 -0.900901 -1.150431\n C 4.735171 -0.853921 -1.159344\n C 5.433757 -0.222067 -0.222367\n C 5.387211 -1.563849 -2.312547\n N 6.808746 -1.306887 -2.423053\n H 0.724901 0.696844 -2.662802\n H 0.752077 0.124115 -1.141363\n H 2.913756 1.162568 -1.635984\n H 2.975241 0.101389 -3.039449\n H 2.879952 -1.873374 -1.510648\n H 2.871244 -0.790627 -0.123221\n H 4.936722 0.269599 0.607280\n H 6.516322 -0.199573 -0.248960\n H 4.818544 -1.322246 -3.226699\n H 5.246421 -2.641980 -2.161524\n H 6.974083 -0.336650 -2.662293\n H 7.216208 -1.872828 -3.155376"
  },
  {
    "path": "test/qm7/2988.xyz",
    "content": "17\ncharge = 0\n N 0.930674 -0.046350 0.052004\n C 2.382719 0.006430 0.049757\n C 2.949010 -1.315632 0.562152\n C 4.402100 -1.341840 0.567182\n C 5.604827 -1.343677 0.573270\n C 7.060966 -1.346842 0.552813\n N 7.603503 -0.041815 0.917849\n H 0.542736 0.775955 -0.391826\n H 0.576866 -0.061945 1.001240\n H 2.807837 0.826716 0.646407\n H 2.719577 0.155817 -0.979402\n H 2.557921 -2.126850 -0.059919\n H 2.577758 -1.497616 1.578065\n H 7.388289 -1.704542 -0.436393\n H 7.422279 -2.080904 1.281393\n H 7.242131 0.666173 0.290484\n H 8.611049 -0.049238 0.814626"
  },
  {
    "path": "test/qm7/2989.xyz",
    "content": "19\ncharge = 0\n N 2.310334 -0.502731 -3.511971\n C 3.408280 0.215943 -2.878407\n C 2.909141 0.948895 -1.646946\n C 3.990762 1.632677 -0.831142\n N 4.628859 2.718103 -1.553069\n C 5.854239 3.221304 -0.972169\n C 5.882883 2.413909 -2.210499\n H 2.634311 -0.993060 -4.336346\n H 1.603030 0.152587 -3.824377\n H 3.910430 0.928219 -3.548879\n H 4.160814 -0.521971 -2.576818\n H 2.385097 0.229732 -1.009262\n H 2.173264 1.703690 -1.947680\n H 4.732627 0.887605 -0.489918\n H 3.537130 2.062077 0.067678\n H 6.215538 2.743883 -0.063802\n H 5.993295 4.296294 -1.012272\n H 6.262337 1.397917 -2.127353\n H 6.044249 2.887428 -3.173037"
  },
  {
    "path": "test/qm7/2990.xyz",
    "content": "13\ncharge = 0\n N 2.478474 -0.378737 -0.971495\n C 2.499163 0.248900 0.128220\n C 1.518574 0.046512 1.169214\n C 0.702239 -0.121326 2.036194\n N 3.533191 1.188862 0.343212\n C 4.039814 1.338530 1.706736\n C 3.205714 2.390462 1.109954\n H 1.686966 -1.019607 -0.992548\n H -0.029557 -0.283191 2.793131\n H 5.116034 1.451442 1.764774\n H 3.586926 0.731908 2.485206\n H 3.652776 3.296458 0.717969\n H 2.192384 2.490097 1.487331"
  },
  {
    "path": "test/qm7/2991.xyz",
    "content": "15\ncharge = 0\n N 1.051650 -0.392231 -0.209815\n C 2.199445 -0.358057 -0.154616\n C 3.647957 -0.307485 -0.057460\n C 4.117268 0.134552 1.326640\n N 5.560303 0.183433 1.347470\n C 6.172156 0.128168 2.657814\n C 6.230330 -1.038644 1.751334\n H 4.034572 0.382467 -0.811933\n H 4.048482 -1.298360 -0.291351\n H 3.707067 -0.546217 2.090242\n H 3.731363 1.134933 1.539576\n H 5.513430 0.052084 3.519614\n H 7.042712 0.758809 2.798420\n H 5.609664 -1.894380 2.008488\n H 7.144498 -1.275771 1.219078"
  },
  {
    "path": "test/qm7/2992.xyz",
    "content": "13\ncharge = 0\n N 0.932738 0.661286 -0.368052\n C 1.969365 1.082576 -0.090744\n C 3.233795 1.622644 0.257137\n C 4.355990 0.908506 0.160182\n N 5.596593 1.453874 0.506520\n C 6.546608 0.497260 1.084480\n C 6.724979 0.966923 -0.294373\n H 3.267558 2.647233 0.609733\n H 4.321508 -0.125316 -0.195625\n H 6.201414 -0.522160 1.230983\n H 7.151391 0.901445 1.887462\n H 6.502718 0.271326 -1.098479\n H 7.463832 1.724193 -0.527923"
  },
  {
    "path": "test/qm7/2993.xyz",
    "content": "11\ncharge = 0\n N 0.980305 -0.152955 -0.162904\n C 2.328077 -0.090987 -0.063455\n C 2.989679 0.538361 0.946738\n C 2.267393 1.176515 1.971034\n N 1.621420 1.684699 2.784497\n C 3.064001 -0.736806 -1.099808\n C 3.664917 -1.286520 -1.982149\n H 0.403093 0.282601 0.535885\n H 0.548637 -0.630473 -0.929676\n H 4.068450 0.550350 0.966028\n H 4.208929 -1.770175 -2.759580"
  },
  {
    "path": "test/qm7/2994.xyz",
    "content": "19\ncharge = 0\n N 2.936978 -0.350813 -1.368506\n C 2.507463 -0.064193 -0.011020\n C 3.024016 1.301377 0.439464\n C 2.382930 1.729101 1.759926\n N 0.940321 1.863347 1.628675\n C 4.513800 1.283512 0.568705\n C 5.364510 1.939014 -0.209606\n H 2.573135 -1.242001 -1.679442\n H 3.947890 -0.402182 -1.416183\n H 2.830809 -0.815332 0.730961\n H 1.416320 -0.039889 0.016671\n H 2.750386 2.026388 -0.337647\n H 2.883679 2.646025 2.105078\n H 2.582406 0.960429 2.515662\n H 0.713136 2.647579 1.028865\n H 0.515292 2.047370 2.528127\n H 4.908116 0.655977 1.369375\n H 5.015099 2.570007 -1.021025\n H 6.436813 1.870782 -0.064268"
  },
  {
    "path": "test/qm7/2995.xyz",
    "content": "17\ncharge = 0\n N 2.821884 -0.699743 1.131920\n C 2.467722 0.118930 -0.011954\n C 2.990569 -0.509957 -1.304816\n C 2.468811 0.217883 -2.549697\n N 1.022158 0.114071 -2.633593\n C 4.446898 -0.548908 -1.312075\n C 5.648529 -0.553479 -1.308754\n H 2.413841 -0.325146 1.978292\n H 3.827329 -0.707074 1.259720\n H 2.843486 1.153643 0.038041\n H 1.380364 0.169234 -0.091979\n H 2.628180 -1.546456 -1.328225\n H 2.999192 -0.175762 -3.427661\n H 2.734387 1.276356 -2.470020\n H 0.745591 -0.823418 -2.898907\n H 0.658373 0.741749 -3.338031\n H 6.712676 -0.567313 -1.312140"
  },
  {
    "path": "test/qm7/2996.xyz",
    "content": "19\ncharge = 0\n N 0.730872 -0.754932 2.189093\n C 2.179260 -0.871852 2.271888\n C 2.846935 0.223254 1.461434\n C 4.379512 0.179134 1.469709\n N 4.993362 1.142431 0.557083\n C 4.918604 0.412664 2.847306\n C 5.579399 -0.475175 3.573710\n H 0.282215 -1.452699 2.768995\n H 0.416800 -0.917347 1.239571\n H 2.565270 -1.849212 1.936576\n H 2.467739 -0.771058 3.321839\n H 2.504803 1.198239 1.827607\n H 2.513475 0.149873 0.417564\n H 4.700397 -0.818744 1.146788\n H 4.774941 2.086872 0.856871\n H 4.597095 1.038866 -0.370610\n H 4.723467 1.402505 3.261923\n H 5.794955 -1.468963 3.193375\n H 5.934993 -0.242758 4.570979"
  },
  {
    "path": "test/qm7/2997.xyz",
    "content": "17\ncharge = 0\n N 0.989146 -0.074776 0.047951\n C 2.432984 0.076720 0.142223\n C 3.104376 -0.485965 -1.096307\n C 4.636760 -0.399073 -1.077546\n N 5.293649 -1.045944 -2.209413\n C 5.080849 0.990661 -0.994129\n C 5.417000 2.141652 -0.940253\n H 0.530778 0.376560 0.829149\n H 0.731395 -1.053908 0.082116\n H 2.871688 -0.398343 1.035765\n H 2.658716 1.144074 0.214582\n H 2.720629 0.030124 -1.981589\n H 2.840225 -1.545899 -1.202754\n H 4.993905 -0.906661 -0.171398\n H 5.056777 -0.559310 -3.066366\n H 4.952578 -1.996060 -2.300195\n H 5.728757 3.158037 -0.890425"
  },
  {
    "path": "test/qm7/2998.xyz",
    "content": "10\ncharge = 0\n N 1.064407 0.135025 -0.102330\n C 2.392524 0.082870 -0.037563\n C 3.106540 -0.647904 0.870621\n C 2.404772 -1.420001 1.830264\n N 1.739750 -2.011341 2.564862\n C 4.523254 -0.633723 0.852912\n N 5.675734 -0.613780 0.828079\n H 0.603276 0.692962 -0.795699\n H 0.496396 -0.387066 0.546540\n H 2.933538 0.671847 -0.769566"
  },
  {
    "path": "test/qm7/2999.xyz",
    "content": "10\ncharge = 0\n N 1.504915 -0.175702 -0.494232\n C 2.671320 0.379341 -0.090857\n C 2.860921 1.687398 0.214819\n C 1.775110 2.582939 0.167431\n N 0.847795 3.269646 0.114594\n C 3.790515 -0.513101 -0.018652\n N 4.674296 -1.247001 0.041115\n H 0.666730 0.381379 -0.467323\n H 1.408832 -1.173634 -0.526261\n H 3.840366 2.048476 0.490396"
  },
  {
    "path": "test/qm7/3000.xyz",
    "content": "19\ncharge = 0\n N 2.119808 -0.556363 4.235030\n C 2.740467 -0.105472 2.999240\n C 4.126637 0.443743 3.279678\n N 4.779040 0.886753 2.077549\n C 6.124056 1.457012 2.190846\n C 6.489257 0.778887 0.862714\n C 5.274794 -0.120705 1.131625\n H 1.234756 -1.008570 4.046400\n H 1.921732 0.233133 4.838245\n H 2.168606 0.659354 2.453187\n H 2.828891 -0.970057 2.332947\n H 4.713530 -0.327360 3.812631\n H 4.043866 1.304196 3.955509\n H 6.693791 1.031433 3.032712\n H 6.164127 2.548177 2.250918\n H 7.464658 0.300975 0.792102\n H 6.337270 1.435392 0.006263\n H 5.564894 -1.059487 1.631678\n H 4.606518 -0.354330 0.298814"
  },
  {
    "path": "test/qm7/3001.xyz",
    "content": "15\ncharge = 0\n N 3.440468 -2.608640 0.227164\n C 3.481181 -1.465133 0.123424\n C 3.555159 -0.011167 0.007323\n N 4.116615 0.389665 -1.252425\n C 4.299123 1.827126 -1.486358\n C 5.597488 1.497829 -2.237047\n C 5.545572 0.151282 -1.500309\n H 4.127815 0.365423 0.876014\n H 2.539192 0.387804 0.093139\n H 4.498087 2.386147 -0.558186\n H 3.485388 2.313380 -2.029490\n H 6.458078 2.137100 -2.051874\n H 5.439688 1.389840 -3.309318\n H 6.142977 0.168656 -0.575456\n H 5.771059 -0.761712 -2.053981"
  },
  {
    "path": "test/qm7/3002.xyz",
    "content": "19\ncharge = 0\n N 2.534329 -0.088818 0.277011\n C 1.992035 1.215194 -0.089022\n C 3.048546 2.294875 0.040375\n N 3.603735 2.317444 1.381439\n C 4.467595 3.428222 1.628465\n C 3.847768 4.686539 2.149485\n C 4.691855 3.831692 3.048912\n H 1.968175 -0.833261 -0.107222\n H 2.512225 -0.202169 1.282955\n H 1.118055 1.500385 0.513816\n H 1.668213 1.173096 -1.132700\n H 2.590961 3.269951 -0.153772\n H 3.822945 2.135601 -0.728372\n H 4.113874 1.454775 1.534246\n H 5.313992 3.562147 0.950018\n H 2.777543 4.665105 2.312568\n H 4.246390 5.635696 1.814018\n H 4.175834 3.250588 3.802764\n H 5.673029 4.189829 3.334085"
  },
  {
    "path": "test/qm7/3003.xyz",
    "content": "15\ncharge = 0\n N 1.427346 -0.973543 -1.820756\n C 2.496513 -1.352625 -1.638175\n C 3.842775 -1.854183 -1.385779\n N 4.535089 -1.035799 -0.412005\n C 5.861737 -1.496501 -0.146415\n C 6.952838 -0.997083 -1.042571\n C 6.844098 -0.496018 0.365832\n H 4.400435 -1.826363 -2.327306\n H 3.754883 -2.916570 -1.102622\n H 3.994965 -0.968863 0.441965\n H 5.970754 -2.519960 0.219483\n H 6.659182 -0.315006 -1.830636\n H 7.760733 -1.672941 -1.291951\n H 6.478266 0.513291 0.503493\n H 7.575384 -0.826525 1.092133"
  },
  {
    "path": "test/qm7/3004.xyz",
    "content": "19\ncharge = 0\n N 1.101779 0.235887 0.079706\n C 2.524585 -0.000518 -0.122229\n C 3.123338 -0.700195 1.098120\n N 2.445173 -1.942642 1.436300\n C 4.596620 -0.931422 0.912595\n C 5.580575 0.135553 1.285553\n C 5.477349 -1.114056 2.106219\n H 0.650238 0.508076 -0.783125\n H 0.957060 0.990207 0.740294\n H 3.102413 0.911881 -0.334160\n H 2.637294 -0.661733 -0.988865\n H 3.002594 -0.020591 1.956310\n H 2.750787 -2.678340 0.808346\n H 1.451012 -1.811432 1.272519\n H 4.847424 -1.525027 0.035551\n H 5.188437 1.052851 1.709905\n H 6.455013 0.271761 0.661457\n H 5.003262 -1.048937 3.077877\n H 6.284357 -1.833521 2.047836"
  },
  {
    "path": "test/qm7/3005.xyz",
    "content": "19\ncharge = 0\n N 1.074167 0.317708 0.074270\n C 2.510423 0.154179 -0.099696\n C 3.028443 -0.934140 0.839423\n N 2.376056 -2.220448 0.653336\n C 4.551021 -1.079246 0.761913\n C 5.062757 -1.586277 -0.546941\n C 5.838635 -0.904259 -1.379013\n H 0.674791 0.866096 -0.675451\n H 0.872873 0.806738 0.938285\n H 3.083564 1.080711 0.064788\n H 2.698882 -0.154538 -1.132749\n H 2.798088 -0.612742 1.864911\n H 2.603742 -2.585099 -0.265956\n H 1.373929 -2.056857 0.637535\n H 4.851212 -1.774259 1.553326\n H 5.012468 -0.111390 0.980902\n H 4.784549 -2.604123 -0.815391\n H 6.160320 0.107908 -1.151519\n H 6.188282 -1.332382 -2.311565"
  },
  {
    "path": "test/qm7/3006.xyz",
    "content": "17\ncharge = 0\n N 1.375365 -0.550767 0.413139\n C 2.755281 -0.083672 0.394598\n C 3.165229 0.252072 -1.036926\n N 2.327949 1.262163 -1.660367\n C 4.622693 0.705892 -1.123580\n C 5.587158 -0.303257 -0.723266\n C 6.381832 -1.144807 -0.403256\n H 1.007572 -0.558211 1.355098\n H 1.320702 -1.502311 0.069618\n H 3.472620 -0.796362 0.824950\n H 2.811449 0.833756 0.992316\n H 3.069060 -0.663721 -1.635136\n H 2.489850 2.159548 -1.212759\n H 1.360039 1.023142 -1.466064\n H 4.759006 1.601149 -0.502734\n H 4.819774 1.009926 -2.155966\n H 7.090510 -1.887150 -0.122075"
  },
  {
    "path": "test/qm7/3007.xyz",
    "content": "19\ncharge = 0\n N 2.457243 0.343224 -1.235360\n C 2.186008 0.162355 0.186048\n C 2.796236 1.287935 0.998446\n N 4.220886 1.389956 0.752718\n C 4.888483 2.347035 1.615281\n C 6.349444 2.404142 1.317112\n C 7.012888 3.510878 1.014567\n H 1.802651 -0.185982 -1.795450\n H 3.378763 -0.011359 -1.459623\n H 2.556493 -0.796598 0.575364\n H 1.102786 0.178134 0.335324\n H 2.645608 1.079160 2.063379\n H 2.264287 2.227603 0.771210\n H 4.359428 1.674831 -0.210760\n H 4.746923 2.010276 2.650640\n H 4.458922 3.362066 1.553630\n H 6.869971 1.449469 1.350209\n H 6.512323 4.473234 0.962682\n H 8.078057 3.499341 0.814004"
  },
  {
    "path": "test/qm7/3008.xyz",
    "content": "17\ncharge = 0\n N 2.785260 -0.821548 1.312075\n C 2.348538 0.018438 0.203118\n C 2.844859 -0.535263 -1.118392\n N 4.286714 -0.680315 -1.101304\n C 4.818254 -1.088743 -2.389089\n C 6.239085 -1.394018 -2.318609\n C 7.405931 -1.666693 -2.255735\n H 2.183812 -0.699687 2.115270\n H 3.716632 -0.555369 1.606277\n H 2.681565 1.061224 0.297814\n H 1.255349 0.026151 0.182909\n H 2.576939 0.162221 -1.919996\n H 2.331584 -1.489413 -1.328908\n H 4.532685 -1.382239 -0.412206\n H 4.664816 -0.271639 -3.103761\n H 4.295466 -1.967049 -2.809211\n H 8.442621 -1.900847 -2.201362"
  },
  {
    "path": "test/qm7/3009.xyz",
    "content": "12\ncharge = 0\n N 1.767115 -1.227955 -0.962077\n C 2.799394 -0.752500 -0.796195\n C 4.120926 -0.173883 -0.590251\n N 4.450060 -0.140923 0.822950\n C 5.739361 0.446413 1.101722\n C 6.873579 -0.232111 0.453797\n N 7.718510 -0.799460 -0.081312\n H 4.106770 0.851853 -0.973931\n H 4.839545 -0.737728 -1.205738\n H 4.385648 -1.069637 1.221065\n H 5.905289 0.446656 2.181149\n H 5.740593 1.492815 0.781230"
  },
  {
    "path": "test/qm7/3010.xyz",
    "content": "12\ncharge = 0\n N 2.459357 -0.381149 -0.937495\n C 2.436669 0.058629 0.244835\n C 1.313832 -0.198523 1.142039\n N 0.431290 -0.397793 1.854212\n N 3.508009 0.819580 0.736898\n C 3.850438 0.670379 2.154453\n C 3.196080 1.896447 1.681526\n H 1.615540 -0.911999 -1.146527\n H 4.916825 0.648499 2.343067\n H 3.253625 -0.010492 2.754474\n H 3.768114 2.800649 1.512921\n H 2.157101 2.043784 1.961888"
  },
  {
    "path": "test/qm7/3011.xyz",
    "content": "12\ncharge = 0\n N 1.802231 2.768969 -0.423544\n C 2.751352 2.165204 -0.181004\n C 3.888519 1.374713 0.174306\n N 4.995594 1.574645 -0.411922\n N 5.998599 0.709607 0.063616\n C 6.943757 0.410060 -1.027593\n C 7.304511 1.390948 -0.004008\n H 3.762606 0.616420 0.948169\n H 6.670090 0.784744 -2.006608\n H 7.335812 -0.598777 -0.992761\n H 7.278113 2.437857 -0.281578\n H 7.970415 1.127010 0.808137"
  },
  {
    "path": "test/qm7/3012.xyz",
    "content": "13\ncharge = 0\n N 1.482328 -0.504534 -0.335791\n C 2.178492 0.530930 -0.475518\n N 2.576522 1.281903 0.651789\n C 3.930703 1.814351 0.573609\n C 2.777297 2.713739 0.367678\n C 2.337947 3.649874 1.359852\n C 1.983945 4.458388 2.172579\n H 1.291769 -0.925159 -1.243214\n H 2.525616 0.919348 -1.450252\n H 4.527542 1.571873 -0.302259\n H 4.461238 1.830443 1.517519\n H 2.604307 3.026402 -0.660878\n H 1.663605 5.165841 2.900396"
  },
  {
    "path": "test/qm7/3013.xyz",
    "content": "12\ncharge = 0\n N 1.257664 0.253647 -0.321735\n C 2.369740 0.069949 0.241397\n N 3.324045 1.075833 0.316271\n C 3.885941 1.562971 1.541733\n C 3.028839 2.437811 0.674524\n C 1.731824 2.816599 1.177031\n N 0.731135 3.182271 1.608905\n H 0.715186 -0.604579 -0.343448\n H 2.734960 -0.874770 0.658507\n H 4.958710 1.721786 1.550287\n H 3.443366 1.238256 2.479110\n H 3.496411 3.194717 0.053238"
  },
  {
    "path": "test/qm7/3014.xyz",
    "content": "13\ncharge = 0\n N 2.740815 -1.164270 0.113783\n C 2.193772 -0.027753 0.120366\n N 2.921597 1.135890 -0.061025\n C 2.377873 2.403117 -0.063358\n C 3.385858 3.295032 -0.268142\n C 4.592232 2.546498 -0.396070\n C 4.278523 1.226551 -0.265088\n H 2.050783 -1.893664 0.261639\n H 1.127988 0.173069 0.263095\n H 1.319014 2.547054 0.082028\n H 3.278590 4.367020 -0.321634\n H 5.581441 2.942153 -0.566095\n H 4.878001 0.332702 -0.294988"
  },
  {
    "path": "test/qm7/3015.xyz",
    "content": "17\ncharge = 0\n N 2.511800 -1.095101 -0.171548\n C 2.136864 0.051798 0.248751\n N 2.933437 0.841329 0.995521\n C 2.565152 2.147544 1.502754\n C 3.910846 2.761049 1.867947\n C 4.720266 1.549244 2.323449\n C 4.280436 0.447350 1.364380\n H 1.773799 -1.524170 -0.718567\n H 1.156536 0.500821 0.047349\n H 1.922521 2.069416 2.391231\n H 2.024346 2.727743 0.750110\n H 3.825531 3.538602 2.628240\n H 4.367721 3.205072 0.978810\n H 4.447575 1.284442 3.349276\n H 5.797463 1.717965 2.300294\n H 4.281012 -0.549160 1.812656\n H 4.915494 0.394067 0.472126"
  },
  {
    "path": "test/qm7/3016.xyz",
    "content": "15\ncharge = 0\n N 2.599150 1.258663 -0.081262\n C 2.540400 -0.015591 -0.029577\n N 2.932491 -0.794744 -1.057310\n C 2.890316 -2.243479 -1.060366\n C 3.428795 -2.568398 -2.417258\n C 3.733870 -1.468049 -3.090730\n C 3.448197 -0.238103 -2.292420\n H 2.260508 1.660393 0.785892\n H 2.175739 -0.591662 0.829873\n H 1.869774 -2.629368 -0.924068\n H 3.508623 -2.678469 -0.261946\n H 3.540619 -3.585297 -2.769445\n H 4.139935 -1.431975 -4.093094\n H 2.713312 0.424726 -2.767680\n H 4.339882 0.375964 -2.110510"
  },
  {
    "path": "test/qm7/3017.xyz",
    "content": "15\ncharge = 0\n N 1.515930 0.061607 -0.961338\n C 2.465264 0.114431 -0.112892\n N 3.033832 1.281603 0.282855\n C 4.123169 1.387895 1.251126\n C 4.399378 2.905040 1.351000\n C 3.403835 3.503177 0.395179\n C 2.672882 2.544662 -0.167427\n H 1.237420 -0.900620 -1.116187\n H 2.916194 -0.755008 0.379045\n H 5.000272 0.836509 0.901334\n H 3.821863 0.964481 2.213191\n H 5.430282 3.144382 1.073004\n H 4.259265 3.272127 2.372273\n H 3.303281 4.559989 0.199882\n H 1.875523 2.615335 -0.891944"
  },
  {
    "path": "test/qm7/3018.xyz",
    "content": "17\ncharge = 0\n N 0.943863 -1.105687 -0.913903\n C 2.151355 -0.830872 -0.621903\n N 3.193248 -1.213640 -1.399679\n C 4.566262 -0.941180 -1.133915\n C 5.592327 -2.093429 -1.101069\n C 6.618917 -1.122733 -1.714763\n C 5.442038 -0.258621 -2.205687\n H 0.315740 -0.733867 -0.210755\n H 2.471096 -0.270382 0.265522\n H 2.950743 -1.733239 -2.229596\n H 4.616353 -0.374722 -0.199804\n H 5.310788 -2.871171 -1.816247\n H 5.811653 -2.561775 -0.140274\n H 7.305376 -1.517162 -2.463337\n H 7.198943 -0.611157 -0.943940\n H 5.121731 -0.562925 -3.205902\n H 5.533967 0.828362 -2.181268"
  },
  {
    "path": "test/qm7/3019.xyz",
    "content": "17\ncharge = 0\n N 2.613964 1.405004 0.057020\n C 2.248165 0.078029 0.015240\n N 1.390263 -0.439955 -0.769462\n C 2.986728 -0.779084 0.998511\n C 2.540051 -0.720117 2.484269\n C 2.781987 -2.238700 2.563372\n C 2.718166 -2.288852 1.024905\n H 2.001032 2.074717 -0.377038\n H 3.083052 1.735344 0.883306\n H 0.956244 0.262002 -1.368065\n H 4.059055 -0.569398 0.922520\n H 1.476842 -0.479475 2.555668\n H 3.098097 -0.073736 3.164803\n H 2.060556 -2.835303 3.122956\n H 3.783850 -2.463391 2.936081\n H 1.712621 -2.488764 0.654204\n H 3.423847 -2.933511 0.500340"
  },
  {
    "path": "test/qm7/3020.xyz",
    "content": "17\ncharge = 0\n N 2.512580 -0.083272 -0.475739\n C 2.131193 0.131358 0.720660\n N 2.783843 -0.375118 1.794517\n C 3.882615 -1.301168 1.651831\n C 4.568009 -1.513408 2.967715\n C 3.987487 -2.482414 3.958457\n C 5.260271 -2.809672 3.238473\n H 1.919695 0.416381 -1.128987\n H 1.269902 0.749232 1.001514\n H 2.320405 -0.344327 2.685350\n H 4.571449 -0.893505 0.907569\n H 3.533498 -2.263365 1.250940\n H 5.032886 -0.624836 3.383913\n H 3.095200 -3.025398 3.667574\n H 4.042703 -2.240612 5.012500\n H 5.221636 -3.569766 2.467268\n H 6.186237 -2.787412 3.798642"
  },
  {
    "path": "test/qm7/3021.xyz",
    "content": "17\ncharge = 0\n N 2.758435 0.929204 1.121619\n C 2.435930 0.229693 -0.016643\n N 1.505256 0.509515 -0.839536\n C 3.245610 -1.025002 -0.229807\n C 4.736368 -0.838660 -0.114697\n C 5.436569 -1.012314 1.207052\n C 5.612837 -2.026451 0.117989\n H 2.393463 1.862232 1.213598\n H 3.681031 0.788193 1.498433\n H 1.015240 1.363704 -0.572792\n H 2.975392 -1.404750 -1.215873\n H 2.921120 -1.770545 0.506484\n H 5.146728 -0.073583 -0.767335\n H 4.837891 -1.302148 2.063738\n H 6.273553 -0.365747 1.441755\n H 5.128965 -2.987903 0.243498\n H 6.567811 -2.068729 -0.390085"
  },
  {
    "path": "test/qm7/3022.xyz",
    "content": "13\ncharge = 0\n N 0.971939 -0.099924 -0.050480\n C 2.237975 -0.071568 -0.024442\n N 2.978496 -0.918779 -0.802391\n C 4.344462 -0.954749 -0.835423\n C 5.075626 -1.784446 -1.597291\n C 6.486122 -1.778720 -1.592035\n C 7.690739 -1.798259 -1.609979\n H 0.582416 0.589649 0.582718\n H 2.854667 0.594964 0.587598\n H 2.448323 -1.552056 -1.383895\n H 4.832062 -0.241002 -0.180027\n H 4.581305 -2.497583 -2.252126\n H 8.754406 -1.811507 -1.622146"
  },
  {
    "path": "test/qm7/3023.xyz",
    "content": "15\ncharge = 0\n N 2.886426 1.952502 -2.608094\n C 2.269417 2.024807 -1.496824\n N 2.871993 1.763155 -0.307441\n C 4.293439 1.552398 -0.224667\n C 5.109407 2.849107 -0.297099\n C 4.815456 3.752663 0.801502\n C 4.545227 4.474109 1.723393\n H 2.251780 2.129081 -3.378429\n H 1.207974 2.273789 -1.386304\n H 2.402972 2.084422 0.521369\n H 4.583096 0.914032 -1.060480\n H 4.511564 1.026477 0.707049\n H 4.897415 3.338506 -1.252114\n H 6.176114 2.601959 -0.292369\n H 4.322721 5.127013 2.533811"
  },
  {
    "path": "test/qm7/3024.xyz",
    "content": "15\ncharge = 0\n N 3.685186 -0.826164 1.169071\n C 2.723018 -0.166693 0.432036\n N 1.539566 0.116611 0.825520\n C 3.113927 0.301570 -0.902041\n C 4.351292 0.301788 -1.411667\n C 4.670968 0.788763 -2.734355\n C 5.902903 0.805584 -3.244185\n H 3.357299 -1.302371 1.993006\n H 4.378140 -1.342523 0.653391\n H 1.359399 -0.245243 1.761612\n H 2.283959 0.697509 -1.477340\n H 5.191216 -0.053682 -0.817951\n H 3.839069 1.159196 -3.328780\n H 6.754021 0.444709 -2.675469\n H 6.099635 1.180345 -4.240949"
  },
  {
    "path": "test/qm7/3025.xyz",
    "content": "13\ncharge = 0\n N 0.981388 0.220566 0.552412\n C 2.330429 0.253230 0.283780\n N 2.991919 1.254248 -0.148746\n C 3.023888 -1.011213 0.596796\n C 4.328761 -1.177852 0.366146\n C 5.036861 -2.367055 0.644925\n C 5.671825 -3.365155 0.868910\n H 0.413111 0.965324 0.186896\n H 0.527705 -0.674577 0.611445\n H 2.393900 2.057375 -0.329728\n H 2.441509 -1.819257 1.028403\n H 4.878745 -0.342687 -0.061293\n H 6.228271 -4.249747 1.070152"
  },
  {
    "path": "test/qm7/3026.xyz",
    "content": "15\ncharge = 0\n N 2.677933 0.855450 -0.800251\n C 2.020420 -0.050332 0.000898\n N 0.763426 -0.259108 0.027609\n C 2.928661 -0.858929 0.869563\n C 2.444560 -1.422803 1.975754\n C 4.331573 -1.006559 0.454941\n C 5.377147 -0.921255 1.272174\n H 2.119897 1.550906 -1.265836\n H 3.591988 1.161454 -0.509805\n H 0.263509 0.391002 -0.576770\n H 1.405732 -1.279471 2.245418\n H 3.067327 -2.052783 2.599247\n H 4.501929 -1.191730 -0.603850\n H 5.252989 -0.690071 2.324988\n H 6.387389 -1.078472 0.912709"
  },
  {
    "path": "test/qm7/3027.xyz",
    "content": "13\ncharge = 0\n N 3.012320 -0.376965 1.084367\n C 2.231762 0.113906 0.084939\n N 0.958100 0.136668 0.041649\n C 3.000174 0.681742 -1.074932\n C 2.350522 1.195125 -2.121580\n C 4.423730 0.656607 -1.025859\n C 5.624936 0.620562 -0.954376\n H 2.596252 -0.778307 1.903336\n H 4.013763 -0.343009 1.012259\n H 0.544324 -0.271989 0.876019\n H 1.267701 1.193922 -2.117418\n H 2.886774 1.608345 -2.965633\n H 6.688542 0.599743 -0.915010"
  },
  {
    "path": "test/qm7/3028.xyz",
    "content": "13\ncharge = 0\n N 1.024061 -0.266279 -0.122336\n C 2.345809 0.026288 0.134821\n N 2.978743 -0.154839 1.227518\n C 3.053183 0.547187 -1.003868\n C 3.621947 0.991512 -1.970349\n C 4.351076 1.515091 -3.064287\n C 3.844393 1.711084 -4.281830\n H 0.419436 -0.399744 0.670729\n H 0.600102 0.168532 -0.923591\n H 2.362831 -0.528259 1.949386\n H 5.390916 1.762346 -2.865772\n H 2.812711 1.472926 -4.511478\n H 4.457192 2.114756 -5.078132"
  },
  {
    "path": "test/qm7/3029.xyz",
    "content": "11\ncharge = 0\n N 1.113324 -0.113479 -0.005711\n C 2.473308 0.020661 -0.039994\n N 3.154352 1.065784 -0.307452\n C 3.178172 -1.195716 0.271317\n C 3.753838 -2.224449 0.534608\n C 4.411204 -3.379480 0.830234\n C 4.990368 -4.403594 1.092352\n H 0.521291 0.671196 -0.206437\n H 0.690185 -0.993884 0.219705\n H 2.548015 1.859804 -0.510673\n H 5.505943 -5.305743 1.323253"
  },
  {
    "path": "test/qm7/3030.xyz",
    "content": "17\ncharge = 0\n N 1.143882 -0.263723 0.979977\n C 2.361943 -0.572664 0.418351\n N 2.880580 -1.731623 0.345021\n C 3.108739 0.630186 -0.097548\n C 4.546946 0.343755 -0.501372\n C 5.202969 1.534493 -1.115759\n C 6.288923 2.136046 -0.650206\n H 0.491860 -1.014939 1.130294\n H 0.727460 0.622838 0.752001\n H 2.261583 -2.446436 0.725475\n H 3.081429 1.414749 0.667016\n H 2.551675 1.028849 -0.955965\n H 4.544152 -0.492895 -1.206879\n H 5.112409 0.003881 0.369298\n H 4.735446 1.925777 -2.019393\n H 6.790556 1.782002 0.245527\n H 6.720860 2.996515 -1.148238"
  },
  {
    "path": "test/qm7/3031.xyz",
    "content": "15\ncharge = 0\n N 2.601818 1.483759 -0.121089\n C 2.627016 0.220560 0.415314\n N 2.124067 -0.144917 1.527714\n C 3.281643 -0.823677 -0.450416\n C 4.811195 -0.697377 -0.532733\n C 5.282496 0.437754 -1.310378\n C 5.655169 1.371879 -1.968374\n H 2.376611 2.242968 0.500247\n H 3.286614 1.701997 -0.828755\n H 1.712840 0.642859 2.028711\n H 2.860879 -0.786909 -1.459520\n H 3.035969 -1.788853 -0.010187\n H 5.211837 -1.609897 -0.985146\n H 5.226488 -0.643762 0.478816\n H 6.004969 2.190687 -2.551903"
  },
  {
    "path": "test/qm7/3032.xyz",
    "content": "12\ncharge = 0\n N 0.900219 -0.155924 0.024794\n C 2.163091 -0.167306 -0.009464\n N 2.894477 0.183754 1.099683\n C 4.251221 0.200860 1.155954\n C 4.978145 0.542170 2.234143\n C 6.389592 0.529798 2.197431\n N 7.543695 0.524924 2.183974\n H 0.507945 -0.438427 -0.866770\n H 2.787375 -0.439342 -0.866454\n H 2.352726 0.441734 1.912798\n H 4.747647 -0.090846 0.236313\n H 4.508547 0.837763 3.166068"
  },
  {
    "path": "test/qm7/3033.xyz",
    "content": "14\ncharge = 0\n N 3.070948 -0.475007 -3.290211\n C 2.373599 -0.774814 -2.269068\n N 2.943560 -1.148019 -1.095736\n C 4.369284 -1.200371 -0.923808\n C 4.996728 -2.405437 -1.639176\n C 6.427632 -2.481677 -1.406728\n N 7.557325 -2.523802 -1.196477\n H 2.477105 -0.198603 -4.063355\n H 1.279009 -0.759963 -2.225972\n H 2.346057 -1.416878 -0.337177\n H 4.590260 -1.240754 0.143664\n H 4.810032 -0.286100 -1.328363\n H 4.807493 -2.312250 -2.711344\n H 4.535987 -3.334834 -1.292948"
  },
  {
    "path": "test/qm7/3034.xyz",
    "content": "12\ncharge = 0\n N 0.992616 -0.295517 -0.111475\n C 2.322556 0.011081 -0.243787\n N 2.998223 0.055406 -1.322867\n C 3.003522 0.261678 1.045388\n C 4.289545 0.605131 1.101002\n C 4.961518 0.852867 2.324907\n N 5.524833 1.060274 3.308942\n H 0.422152 -0.315711 -0.938904\n H 0.516814 -0.057042 0.740807\n H 2.427674 -0.127765 -2.144978\n H 2.428268 0.157577 1.959872\n H 4.854491 0.699511 0.178393"
  },
  {
    "path": "test/qm7/3035.xyz",
    "content": "12\ncharge = 0\n N 1.023846 -0.075369 -0.181305\n C 2.372352 0.047179 0.064206\n N 3.128238 1.024153 -0.234195\n C 3.009494 -1.146504 0.685279\n C 2.478505 -2.371375 0.675085\n C 4.286766 -0.937998 1.296963\n N 5.304490 -0.825395 1.821625\n H 0.555165 0.762209 -0.485309\n H 0.487718 -0.630186 0.465506\n H 2.612891 1.793708 -0.658084\n H 1.532707 -2.567981 0.186061\n H 2.996719 -3.206742 1.127257"
  },
  {
    "path": "test/qm7/3036.xyz",
    "content": "10\ncharge = 0\n N 1.106014 0.007459 -0.038999\n C 2.463823 0.111697 -0.115769\n N 3.168371 0.966318 -0.744755\n C 3.165072 -0.904528 0.632113\n C 3.740172 -1.757180 1.259610\n C 4.397799 -2.722020 1.969668\n N 4.945252 -3.541132 2.572479\n H 0.520249 0.663708 -0.522030\n H 0.672650 -0.720963 0.497000\n H 2.586989 1.640631 -1.241008"
  },
  {
    "path": "test/qm7/3037.xyz",
    "content": "14\ncharge = 0\n N 2.179612 -0.758146 1.219536\n C 2.397675 -0.517341 -0.111982\n N 1.940668 -1.183189 -1.096619\n C 3.244579 0.693651 -0.412688\n C 4.750439 0.420761 -0.283618\n C 5.165087 0.185553 1.090307\n N 5.445636 0.012227 2.192397\n H 1.804558 -1.656389 1.475164\n H 2.811445 -0.358338 1.894520\n H 1.397965 -1.989512 -0.788496\n H 2.965397 1.528099 0.236078\n H 3.039976 0.973988 -1.444571\n H 5.316325 1.275433 -0.663816\n H 5.025028 -0.447506 -0.888901"
  },
  {
    "path": "test/qm7/3038.xyz",
    "content": "17\ncharge = 0\n N 1.090905 -0.040534 -0.200138\n N 2.458083 -0.069192 -0.106533\n C 2.985534 -1.042964 0.511542\n C 2.285296 -2.242655 1.102969\n C 3.402020 -3.026806 1.798089\n C 4.666202 -2.645648 1.025339\n C 4.469914 -1.159524 0.731212\n H 0.820778 0.534232 -0.983313\n H 0.647148 -0.953160 -0.248278\n H 1.826783 -2.839799 0.301719\n H 1.474396 -1.949249 1.777146\n H 3.219288 -4.102599 1.821121\n H 3.493538 -2.691073 2.835848\n H 4.708264 -3.206796 0.085753\n H 5.583548 -2.859526 1.576698\n H 5.041846 -0.786435 -0.118942\n H 4.759855 -0.563853 1.606059"
  },
  {
    "path": "test/qm7/3039.xyz",
    "content": "13\ncharge = 0\n N 1.040219 0.027139 0.163476\n N 2.345535 0.036762 0.109837\n C 2.948605 0.331819 -0.998311\n C 4.400608 0.352193 -1.093086\n C 4.723680 0.690774 -2.359791\n C 3.493726 0.897219 -3.114502\n C 2.424484 0.685366 -2.311422\n H 0.625112 -0.211019 1.043514\n H 0.456850 0.239072 -0.632930\n H 5.059762 0.128598 -0.267461\n H 5.720189 0.796120 -2.765219\n H 3.453400 1.177442 -4.159015\n H 1.387220 0.767395 -2.604069"
  },
  {
    "path": "test/qm7/3040.xyz",
    "content": "15\ncharge = 0\n N 0.962423 -0.146400 -0.032799\n N 2.329259 -0.199611 -0.010713\n C 2.921680 -0.585757 -1.062199\n C 2.291772 -1.044492 -2.357531\n C 3.485366 -1.331927 -3.217746\n C 4.631221 -1.102163 -2.584770\n C 4.426480 -0.617896 -1.182579\n H 0.607377 -0.174999 0.910247\n H 0.515040 -0.848175 -0.615138\n H 1.636516 -0.269020 -2.777785\n H 1.656764 -1.933024 -2.218917\n H 3.399902 -1.685507 -4.238360\n H 5.613918 -1.243144 -3.018658\n H 4.864980 0.372244 -1.013550\n H 4.880591 -1.285018 -0.440794"
  },
  {
    "path": "test/qm7/3041.xyz",
    "content": "15\ncharge = 0\n N 0.950830 0.190963 0.381132\n N 2.313681 0.090233 0.276490\n C 2.908950 -0.836703 0.915186\n C 4.415016 -0.984698 0.898279\n C 4.696867 -2.268093 1.698939\n C 3.350123 -2.689398 2.201193\n C 2.367690 -1.899209 1.760334\n H 0.597989 0.711668 -0.407006\n H 0.463566 -0.695533 0.466980\n H 4.880883 -0.112600 1.363102\n H 4.790793 -1.038284 -0.124611\n H 5.394779 -2.103840 2.526010\n H 5.142916 -3.054897 1.080366\n H 3.210592 -3.545810 2.851158\n H 1.322604 -2.018589 2.015726"
  },
  {
    "path": "test/qm7/3042.xyz",
    "content": "17\ncharge = 0\n N 0.920849 -0.145479 0.348623\n N 2.279331 -0.196448 0.393483\n C 2.878444 -1.059720 -0.317635\n C 4.355108 -1.126246 -0.382481\n C 5.059240 -2.482371 -0.132431\n C 6.074136 -2.115615 -1.229520\n C 5.049843 -1.100368 -1.766783\n H 0.553662 0.242520 1.202896\n H 0.464048 -1.017956 0.097065\n H 2.313129 -1.787044 -0.921130\n H 4.769327 -0.352431 0.267754\n H 4.421437 -3.314287 -0.444917\n H 5.425050 -2.682390 0.875923\n H 6.411357 -2.906780 -1.900413\n H 6.950390 -1.615372 -0.811432\n H 4.409161 -1.549828 -2.530740\n H 5.407099 -0.136777 -2.132843"
  },
  {
    "path": "test/qm7/3043.xyz",
    "content": "17\ncharge = 0\n N 1.449814 -1.401307 0.120804\n N 2.624456 -0.729177 -0.032163\n C 2.681574 0.203209 -0.888923\n C 3.913624 1.026123 -1.057481\n C 4.461865 0.971305 -2.461861\n C 3.900759 1.868959 -3.523547\n C 5.282687 2.104583 -2.991632\n H 1.620608 -2.329852 0.472929\n H 0.850267 -1.410169 -0.700110\n H 1.824570 0.430294 -1.539043\n H 3.688104 2.073290 -0.814016\n H 4.657909 0.680808 -0.335129\n H 4.755355 -0.021736 -2.788302\n H 3.124575 2.567676 -3.232334\n H 3.797542 1.481703 -4.529510\n H 5.435094 2.958719 -2.342066\n H 6.124298 1.875471 -3.633107"
  },
  {
    "path": "test/qm7/3044.xyz",
    "content": "15\ncharge = 0\n N 1.201504 -0.024315 0.341299\n N 2.536196 -0.135203 0.180268\n C 2.992738 -0.738467 -0.862989\n C 2.128422 -1.388963 -1.849643\n C 2.452187 -1.627248 -3.119312\n C 4.449668 -0.799713 -1.033793\n C 5.315443 0.061451 -0.507927\n H 0.983232 0.648490 1.057471\n H 0.646005 0.101400 -0.496526\n H 1.159947 -1.725276 -1.485217\n H 3.398130 -1.303098 -3.539334\n H 1.773282 -2.149647 -3.782983\n H 4.816586 -1.621844 -1.641874\n H 4.977071 0.903557 0.084430\n H 6.382510 -0.064534 -0.646369"
  },
  {
    "path": "test/qm7/3045.xyz",
    "content": "13\ncharge = 0\n N 0.970514 -0.241183 -0.200457\n N 2.299860 -0.137554 -0.085561\n C 2.810500 0.730313 0.723805\n C 2.046255 1.664693 1.550357\n C 2.566116 2.422910 2.513016\n C 4.236372 0.771606 0.788431\n C 5.432538 0.838708 0.889301\n H 0.708787 -1.100164 -0.654353\n H 0.398553 -0.015721 0.603935\n H 0.989635 1.767531 1.321984\n H 3.620237 2.371575 2.761469\n H 1.950054 3.116869 3.071667\n H 6.493556 0.883316 0.958106"
  },
  {
    "path": "test/qm7/3046.xyz",
    "content": "11\ncharge = 0\n N 1.036319 -0.065355 0.069742\n N 2.342982 -0.094227 0.059870\n C 3.000664 0.966811 0.421114\n C 2.332913 2.158162 0.826751\n C 1.687532 3.120770 1.154510\n C 4.421564 0.934656 0.410137\n C 5.623502 0.955625 0.417261\n H 0.567652 -0.902917 -0.215523\n H 0.520488 0.759264 0.350428\n H 1.152070 3.992004 1.451226\n H 6.687513 0.960798 0.419085"
  },
  {
    "path": "test/qm7/3047.xyz",
    "content": "15\ncharge = 0\n N 0.627417 -0.665247 -0.834049\n N 1.899716 -0.412786 -0.575300\n C 2.804723 -1.132644 -1.131862\n C 4.192513 -0.885428 -0.873001\n C 5.200899 -1.592127 -1.414541\n C 6.593354 -1.336939 -1.148928\n C 7.606536 -2.028314 -1.677661\n H -0.052512 -0.086793 -0.383510\n H 0.339290 -1.407186 -1.455250\n H 2.538541 -1.949356 -1.814809\n H 4.408198 -0.067003 -0.190659\n H 4.970520 -2.409241 -2.096388\n H 6.810852 -0.517918 -0.466026\n H 7.430811 -2.851751 -2.362529\n H 8.637143 -1.793165 -1.442976"
  },
  {
    "path": "test/qm7/3048.xyz",
    "content": "13\ncharge = 0\n N 1.009989 0.326753 -0.226733\n N 2.329458 0.333469 -0.217380\n C 2.966219 -0.329696 -1.113416\n C 4.398446 -0.335569 -1.120847\n C 5.134800 -1.005789 -2.026383\n C 6.545345 -1.019618 -2.044575\n C 7.749241 -1.052169 -2.088136\n H 0.547128 0.854747 0.485651\n H 0.476604 -0.182835 -0.916438\n H 2.434944 -0.900505 -1.885006\n H 4.886380 0.240995 -0.341456\n H 4.634690 -1.580371 -2.803085\n H 8.812505 -1.074194 -2.117506"
  },
  {
    "path": "test/qm7/3049.xyz",
    "content": "15\ncharge = 0\n N 1.001407 -1.030634 -1.299214\n N 2.344719 -1.152998 -1.275014\n C 2.997048 -0.525770 -0.377786\n C 4.452793 -0.548337 -0.331712\n C 5.090798 0.128227 0.633804\n C 5.159323 -1.300187 -1.378333\n C 6.312929 -1.936457 -1.207704\n H 0.568251 -1.814524 -1.759408\n H 0.557872 -0.788864 -0.417870\n H 2.483470 0.062573 0.393544\n H 4.539849 0.659873 1.401691\n H 6.171479 0.179096 0.670206\n H 4.658723 -1.343894 -2.340399\n H 6.811020 -1.971059 -0.244416\n H 6.789718 -2.459146 -2.028397"
  },
  {
    "path": "test/qm7/3050.xyz",
    "content": "13\ncharge = 0\n N 0.872994 -0.877678 1.686860\n N 2.190692 -1.138718 1.672656\n C 2.924627 -0.531225 0.828299\n C 4.370524 -0.713350 0.794951\n C 5.119206 -0.060782 -0.108457\n C 4.970280 -1.598962 1.738745\n C 5.486025 -2.342593 2.528749\n H 0.346545 -1.626285 2.105687\n H 0.465909 -0.520762 0.827685\n H 2.504355 0.160946 0.088327\n H 4.660045 0.612651 -0.822961\n H 6.192391 -0.187582 -0.146842\n H 5.938317 -3.001261 3.231501"
  },
  {
    "path": "test/qm7/3051.xyz",
    "content": "13\ncharge = 0\n N 0.933082 0.607257 0.000135\n N 2.260436 0.576931 -0.163515\n C 2.989726 0.365734 0.869202\n C 4.396836 0.381730 0.792676\n C 5.606898 0.375826 0.805998\n C 7.017473 0.383339 0.754968\n C 7.819314 0.153533 1.797496\n H 0.435606 0.437198 -0.857399\n H 0.547918 0.137566 0.813604\n H 2.541649 0.170150 1.850743\n H 7.453914 0.595341 -0.218358\n H 7.421238 -0.060613 2.782045\n H 8.895701 0.176396 1.682647"
  },
  {
    "path": "test/qm7/3052.xyz",
    "content": "11\ncharge = 0\n N 0.904079 0.015339 0.042209\n N 2.215880 -0.025679 0.110148\n C 2.903047 0.536371 -0.820246\n C 4.308594 0.520791 -0.794471\n C 5.520359 0.548073 -0.839592\n C 6.878822 0.570001 -0.875876\n C 8.085466 0.590494 -0.909764\n H 0.397969 -0.430927 0.781195\n H 0.412598 0.471964 -0.713446\n H 2.418837 1.044565 -1.661492\n H 9.148950 0.607609 -0.938065"
  },
  {
    "path": "test/qm7/3053.xyz",
    "content": "17\ncharge = 0\n N 0.812331 -0.127587 0.706782\n N 2.168239 -0.176547 0.815195\n C 2.841001 0.848424 0.493271\n C 4.318527 0.893355 0.674010\n C 4.753798 1.942816 1.704720\n C 6.235158 1.991307 1.876345\n C 6.997170 3.051691 1.647834\n H 0.436748 -1.052973 0.573006\n H 0.459056 0.530023 0.016885\n H 2.346601 1.745597 0.092325\n H 4.800544 1.124336 -0.283452\n H 4.657488 -0.099582 0.979738\n H 4.280580 1.697496 2.662883\n H 4.384470 2.931258 1.412087\n H 6.705590 1.065969 2.206536\n H 6.571082 3.993931 1.315977\n H 8.071617 3.020498 1.787265"
  },
  {
    "path": "test/qm7/3054.xyz",
    "content": "15\ncharge = 0\n N 0.990822 0.959578 0.133275\n N 2.340442 1.004410 0.276563\n C 3.070362 0.746759 -0.727532\n C 4.552995 0.864320 -0.650568\n C 5.087863 1.990530 -1.548437\n C 6.538060 2.072011 -1.543697\n C 7.737561 2.120258 -1.523962\n H 0.545541 0.771713 1.017128\n H 0.651037 0.352192 -0.607150\n H 2.626886 0.450330 -1.689383\n H 5.019582 -0.077124 -0.959801\n H 4.838729 1.049610 0.386029\n H 4.667992 2.945626 -1.217063\n H 4.741697 1.840622 -2.577336\n H 8.800432 2.169455 -1.508865"
  },
  {
    "path": "test/qm7/3055.xyz",
    "content": "15\ncharge = 0\n C -0.872473 0.000081 -1.219789\n C -0.621220 1.021860 -0.093746\n C -1.345277 0.000088 0.833887\n C -0.621414 -1.021788 -0.093783\n C 0.830900 -0.726838 0.301682\n O 1.599520 -0.000165 -0.654297\n C 0.831038 0.726620 0.301708\n H -0.205996 0.000033 -2.079110\n H -1.918078 0.000186 -1.527361\n H -0.930763 2.062819 -0.171502\n H -2.430279 0.000194 0.711341\n H -1.079479 0.000044 1.894597\n H -0.931156 -2.062685 -0.171576\n H 1.385464 -1.353359 0.990605\n H 1.385722 1.353010 0.990653"
  },
  {
    "path": "test/qm7/3056.xyz",
    "content": "15\ncharge = 0\n C -0.989956 -0.011093 -1.073775\n C -0.583394 0.995318 0.017539\n C -1.034774 -0.062028 1.040963\n C -0.619396 -1.100434 -0.033702\n C 0.881449 -1.173426 -0.003652\n C 1.515958 -0.004475 0.037951\n O 0.833532 1.167797 0.051723\n H -0.443145 0.006087 -2.016903\n H -2.065009 0.043056 -1.250086\n H -1.007751 1.997605 0.032687\n H -2.116384 -0.015331 1.173996\n H -0.528407 -0.090812 2.006132\n H -1.113840 -2.069916 -0.067532\n H 1.424240 -2.108543 -0.014672\n H 2.588595 0.138595 0.064130"
  },
  {
    "path": "test/qm7/3057.xyz",
    "content": "15\ncharge = 0\n C -1.540313 0.856254 0.637656\n C -1.329983 -0.389552 -0.162548\n C -0.289435 -1.407912 0.279323\n C 1.041756 -0.693537 0.238199\n O 1.147671 0.426575 1.110507\n C 0.840510 0.668956 -0.258974\n C -0.618588 0.888184 -0.544850\n H -1.089027 0.927185 1.618496\n H -2.497995 1.350986 0.529248\n H -2.164089 -0.746869 -0.754832\n H -0.261575 -2.240394 -0.430446\n H -0.491655 -1.829107 1.268602\n H 1.962123 -1.255675 0.101753\n H 1.593487 1.221009 -0.812355\n H -0.887479 1.455377 -1.426690"
  },
  {
    "path": "test/qm7/3058.xyz",
    "content": "15\ncharge = 0\n C 0.557431 1.221423 0.684899\n C -0.871091 0.788334 0.440566\n C -0.878931 0.031857 -0.880476\n C 0.545050 0.032800 -1.390540\n C 1.194390 0.009125 -0.002684\n O 0.543248 -1.093902 0.632761\n C -0.794123 -0.710405 0.421176\n H 0.811337 1.269299 1.745805\n H 0.821235 2.163977 0.200512\n H -1.733843 1.324341 0.809505\n H -1.747748 -0.010391 -1.521677\n H 0.808379 0.926358 -1.960464\n H 0.789183 -0.859192 -1.971072\n H 2.272863 -0.110521 0.059353\n H -1.537381 -1.387904 0.813428"
  },
  {
    "path": "test/qm7/3059.xyz",
    "content": "15\ncharge = 0\n C 1.762499 -0.000161 -0.508860\n C 0.802188 0.755083 0.356842\n C 0.802057 -0.755269 0.356818\n C -0.638750 -0.965329 -0.117333\n C -0.841303 0.000075 -1.288742\n C -0.638578 0.965413 -0.117308\n O -1.364250 0.000096 0.711169\n H 2.793117 -0.000252 -0.170909\n H 1.665286 -0.000132 -1.586709\n H 1.161309 1.326735 1.202487\n H 1.161079 -1.327009 1.202445\n H -1.053710 -1.971362 -0.089487\n H -1.882467 0.000170 -1.603942\n H -0.173335 0.000023 -2.148524\n H -1.053360 1.971519 -0.089436"
  },
  {
    "path": "test/qm7/3060.xyz",
    "content": "13\ncharge = 0\n C -0.825068 0.000050 -1.310556\n C -0.630333 0.966922 -0.137701\n O -1.325719 0.000106 0.711685\n C -0.630521 -0.966852 -0.137694\n C 0.826958 -0.726460 0.298741\n O 1.616770 -0.000186 -0.637599\n C 0.827100 0.726249 0.298736\n H -0.118682 -0.000022 -2.136469\n H -1.861957 0.000150 -1.638604\n H -1.039802 1.973913 -0.094221\n H -1.040187 -1.973763 -0.094207\n H 1.350942 -1.358978 1.004304\n H 1.351207 1.358670 1.004295"
  },
  {
    "path": "test/qm7/3061.xyz",
    "content": "13\ncharge = 0\n C -0.983831 0.064487 0.922562\n C -1.193560 -0.043808 -0.591584\n O -0.520909 -1.341859 -0.543044\n C 0.282349 -0.679183 0.484276\n C 1.037064 0.354108 -0.373178\n O 0.567143 1.692187 -0.243848\n C -0.071683 0.831421 -1.181395\n H -1.657716 -0.605693 1.451233\n H -0.904102 1.042111 1.390545\n H -2.165712 -0.063606 -1.079554\n H 0.847262 -1.360683 1.116746\n H 2.055489 0.216997 -0.714455\n H -0.018693 1.109930 -2.226423"
  },
  {
    "path": "test/qm7/3062.xyz",
    "content": "13\ncharge = 0\n C 0.547145 1.226303 0.706772\n C -0.879349 0.794889 0.466763\n C -0.810145 0.032449 -0.840049\n O 0.528010 0.035355 -1.275079\n C 1.145165 0.008098 -0.002978\n O 0.541171 -1.085497 0.661665\n C -0.801072 -0.717680 0.456593\n H 0.822598 1.259998 1.761131\n H 0.811851 2.159028 0.208152\n H -1.751394 1.343754 0.789469\n H -1.559649 -0.001590 -1.615059\n H 2.220164 -0.116724 -0.082211\n H -1.543404 -1.410483 0.820632"
  },
  {
    "path": "test/qm7/3063.xyz",
    "content": "15\ncharge = 0\n C -1.362255 0.583162 0.781244\n C -1.233892 -0.373091 -0.361109\n O -0.222972 -1.341145 -0.323815\n C 1.028139 -0.741930 -0.513974\n C 1.601271 0.100125 0.580683\n C 0.865414 0.746883 -0.563674\n C -0.616382 0.988475 -0.463232\n H -0.817410 0.383611 1.694324\n H -2.336962 1.032755 0.931204\n H -2.109275 -0.693168 -0.914166\n H 1.676958 -1.310429 -1.170061\n H 2.679025 0.214293 0.591485\n H 1.146350 0.064392 1.561591\n H 1.419861 1.357862 -1.263987\n H -1.036481 1.758036 -1.097602"
  },
  {
    "path": "test/qm7/3064.xyz",
    "content": "13\ncharge = 0\n C 2.025974 -0.176885 -0.099839\n C 0.646541 -0.750174 0.130782\n O -0.414824 -1.369485 -0.555638\n C -1.441097 -0.477804 -0.272356\n C -1.311096 0.764873 0.243666\n O -0.123668 1.448075 0.471321\n C 0.768004 0.644850 -0.264188\n H 2.581976 -0.276344 -1.024743\n H 2.636187 -0.187266 0.795711\n H 0.489444 -0.852716 1.203348\n H -2.424622 -0.889954 -0.452303\n H -2.190250 1.352445 0.470418\n H 0.579632 0.779973 -1.328070"
  },
  {
    "path": "test/qm7/3065.xyz",
    "content": "15\ncharge = 0\n C -2.513701 0.436647 0.660474\n C -2.496135 0.346829 -0.847430\n C -1.248632 0.151745 -0.064510\n C -0.483609 -1.164055 0.022623\n C 0.935895 -0.674364 0.008305\n C 0.925110 0.650057 -0.070401\n O -0.303661 1.220603 -0.117174\n H -2.966777 -0.369639 1.225645\n H -2.620684 1.422680 1.095090\n H -2.591657 1.274139 -1.398400\n H -2.937052 -0.521497 -1.323247\n H -0.709430 -1.822118 -0.823720\n H -0.727977 -1.716408 0.936719\n H 1.816858 -1.295337 0.054440\n H 1.749262 1.349107 -0.103113"
  },
  {
    "path": "test/qm7/3066.xyz",
    "content": "13\ncharge = 0\n C -2.559774 0.389235 0.632751\n C -2.399558 0.386910 -0.887672\n C -1.232509 0.245789 0.018652\n O -0.544463 -0.978935 0.089161\n C 0.772792 -0.644803 -0.121294\n C 0.921164 0.669711 -0.107660\n O -0.288970 1.284648 0.112627\n H -2.991579 -0.489056 1.095775\n H -2.786033 1.332009 1.114650\n H -2.521585 1.330336 -1.404894\n H -2.727595 -0.494798 -1.423810\n H 1.478798 -1.449008 -0.233235\n H 1.788910 1.298451 -0.204741"
  },
  {
    "path": "test/qm7/3067.xyz",
    "content": "17\ncharge = 0\n C -0.402598 -0.994259 -0.492327\n C 0.886474 -1.076982 -1.254110\n C 0.808427 -0.265557 0.001595\n C 1.529685 -0.682926 1.251339\n C 0.772337 -0.488011 2.574950\n O 0.729781 -1.900630 2.816690\n C 1.512300 -2.165900 1.647310\n H -0.728171 -1.873820 0.050644\n H -1.210374 -0.410277 -0.915135\n H 0.961891 -0.558291 -2.201529\n H 1.430811 -2.013802 -1.215775\n H 0.789801 0.811262 -0.142097\n H 2.532814 -0.250838 1.254625\n H -0.231087 -0.060187 2.479947\n H 1.321219 0.041186 3.361587\n H 1.002077 -2.851783 0.962617\n H 2.491624 -2.586174 1.900268"
  },
  {
    "path": "test/qm7/3068.xyz",
    "content": "17\ncharge = 0\n C 1.147106 0.032402 -0.004134\n C 0.704008 1.212416 0.818819\n C -0.750910 1.434090 1.089615\n C 0.162171 1.009707 2.200817\n C 2.564037 -0.371614 0.284100\n C 2.897150 -1.457279 1.199112\n O 2.982778 -1.636120 -0.205728\n H 1.059673 0.269211 -1.071099\n H 0.490765 -0.824077 0.181770\n H 1.295432 2.112019 0.673356\n H -1.449628 0.701554 0.702422\n H -1.126313 2.449756 1.093843\n H 0.076560 -0.008660 2.561867\n H 0.410009 1.734308 2.966330\n H 3.308657 0.414668 0.153295\n H 2.092988 -2.003670 1.687374\n H 3.847706 -1.453602 1.727051"
  },
  {
    "path": "test/qm7/3069.xyz",
    "content": "17\ncharge = 0\n C 0.556828 0.213485 -1.319516\n C -0.496779 -0.497104 -0.509318\n C 0.937501 -0.693145 -0.190822\n O 1.385359 -0.131763 1.000327\n C 2.748638 0.143283 0.980766\n C 3.428194 0.183308 2.297441\n C 3.711336 -0.945400 1.339686\n H 0.667393 1.277121 -1.148057\n H 0.744133 -0.110967 -2.335657\n H -1.041971 -1.315910 -0.961205\n H -1.064557 0.102626 0.190675\n H 1.400244 -1.646732 -0.437341\n H 3.049537 0.858014 0.217320\n H 2.814984 -0.047027 3.159392\n H 4.190155 0.934310 2.462637\n H 3.285428 -1.910400 1.585287\n H 4.670986 -0.979700 0.838895"
  },
  {
    "path": "test/qm7/3070.xyz",
    "content": "17\ncharge = 0\n C -1.261026 -0.785320 -0.515241\n C -1.232559 0.766086 -0.523948\n C 0.011939 1.062382 0.312035\n C -0.025328 -0.031741 1.371127\n C -0.017145 -1.139405 0.313309\n C 1.208751 -0.712556 -0.487767\n O 1.162246 0.718541 -0.461795\n H -1.216093 -1.213257 -1.519151\n H -2.166537 -1.165781 -0.036626\n H -2.129358 1.195768 -0.070125\n H -1.127583 1.185951 -1.525205\n H 0.123355 2.092752 0.648355\n H -0.932474 -0.020818 1.978945\n H 0.856310 -0.026202 2.014558\n H 0.022658 -2.168155 0.671519\n H 1.177931 -1.064305 -1.524665\n H 2.146003 -1.052750 -0.031604"
  },
  {
    "path": "test/qm7/3071.xyz",
    "content": "17\ncharge = 0\n C -1.714099 0.842797 0.541730\n C -1.168679 -0.274482 -0.288030\n C -0.290285 -1.340107 0.321479\n C 1.105608 -1.263149 -0.284744\n O 1.677638 0.035474 -0.255176\n C 0.864542 1.058658 0.289383\n C -0.511315 1.079252 -0.320692\n H -1.569128 0.799527 1.616254\n H -2.650031 1.292212 0.234484\n H -1.741775 -0.566798 -1.161104\n H -0.695467 -2.340095 0.148292\n H -0.233126 -1.214123 1.406612\n H 1.060909 -1.584229 -1.333295\n H 1.786389 -1.944043 0.239526\n H 1.402840 1.987401 0.092867\n H 0.791881 0.951486 1.380908\n H -0.639002 1.684618 -1.210693"
  },
  {
    "path": "test/qm7/3072.xyz",
    "content": "17\ncharge = 0\n C 1.697433 0.146751 -0.870177\n C 1.944876 -0.093860 0.593031\n C 0.550085 0.012327 0.083427\n C -0.370213 1.176155 0.361350\n C -1.594898 0.753533 -0.431972\n O -1.667914 -0.657367 -0.298107\n C -0.383984 -1.176371 0.017706\n H 1.888510 -0.669955 -1.556719\n H 1.918618 1.130873 -1.267333\n H 2.335437 0.724612 1.186414\n H 2.305011 -1.072283 0.890646\n H 0.039921 2.136421 0.043668\n H -0.608441 1.234340 1.428494\n H -1.484295 1.028723 -1.490334\n H -2.530034 1.178838 -0.060854\n H -0.077523 -1.903971 -0.742499\n H -0.445397 -1.693578 0.983747"
  },
  {
    "path": "test/qm7/3073.xyz",
    "content": "17\ncharge = 0\n C -1.248004 -0.774475 -0.537039\n C -1.251059 0.772152 -0.530069\n C -0.002036 1.063118 0.309718\n C 1.257088 0.776571 -0.516479\n C 1.260139 -0.770059 -0.522610\n C 0.001840 -1.068088 0.300689\n O -0.005390 -0.006514 1.253925\n H -1.187445 -1.202286 -1.539375\n H -2.138759 -1.175238 -0.051269\n H -2.143042 1.164870 -0.039982\n H -1.192969 1.209311 -1.528504\n H -0.006577 2.016581 0.836226\n H 2.142350 1.173151 -0.017416\n H 1.207694 1.212881 -1.515759\n H 2.146618 -1.166967 -0.025956\n H 1.213211 -1.198721 -1.525308\n H 0.000551 -2.025988 0.819099"
  },
  {
    "path": "test/qm7/3074.xyz",
    "content": "17\ncharge = 0\n C -1.203175 -0.108453 0.924016\n C -0.588699 -0.989841 -0.162827\n C 0.881832 -1.261440 0.123537\n C 1.664484 0.059078 0.032877\n C 0.812537 1.291122 0.380419\n C -0.642810 1.003395 0.037767\n O -0.694826 0.109442 -1.104011\n H -0.823091 -0.200653 1.942714\n H -2.292661 -0.137082 0.914609\n H -1.138788 -1.871180 -0.499248\n H 0.970066 -1.723147 1.112614\n H 1.288031 -1.976725 -0.596562\n H 1.998656 0.172027 -0.999323\n H 2.566465 0.021702 0.647580\n H 1.175833 2.156228 -0.180634\n H 0.881190 1.550708 1.442085\n H -1.241253 1.903228 -0.119402"
  },
  {
    "path": "test/qm7/3075.xyz",
    "content": "17\ncharge = 0\n C -1.791996 0.684904 0.297081\n C -1.694480 -0.723706 -0.387984\n C -0.236648 -0.683573 0.102254\n O 0.992069 -1.077876 -0.448023\n C 1.894091 -0.041759 0.012787\n C 1.061780 1.155286 0.606774\n C -0.274427 0.800246 -0.003722\n H -2.019188 0.595076 1.360974\n H -2.453120 1.422220 -0.156022\n H -1.776627 -0.629757 -1.472192\n H -2.339410 -1.525958 -0.029656\n H -0.266962 -0.970967 1.167280\n H 2.492186 0.273294 -0.845538\n H 2.565873 -0.462830 0.766573\n H 1.485230 2.116173 0.309698\n H 1.043000 1.106525 1.697909\n H -0.216570 1.019812 -1.077292"
  },
  {
    "path": "test/qm7/3076.xyz",
    "content": "17\ncharge = 0\n C -0.821787 0.044788 -1.202343\n C -0.643018 1.075216 -0.061865\n C -1.178823 -0.016549 0.889225\n C -0.573411 -1.017012 -0.111065\n O 0.802801 -1.203014 0.159309\n C 1.583596 -0.045697 -0.085159\n C 0.845201 1.258039 0.225282\n H -0.158733 0.076646 -2.068935\n H -1.857610 0.002492 -1.542680\n H -1.174895 2.026502 -0.120856\n H -2.270006 -0.058879 0.895079\n H -0.793081 -0.047450 1.910411\n H -1.008236 -2.011900 -0.213007\n H 1.895163 -0.041390 -1.137487\n H 2.488221 -0.149595 0.517088\n H 1.270878 2.056088 -0.391302\n H 0.976962 1.551614 1.271615"
  },
  {
    "path": "test/qm7/3077.xyz",
    "content": "15\ncharge = 0\n C 1.568653 -0.043184 0.310993\n C 0.885805 -1.422836 0.455181\n C -0.259783 -0.929091 -0.457306\n C -1.405674 -0.233202 0.215538\n C -1.275445 1.079818 0.048642\n O -0.177427 1.481620 -0.644585\n C 0.605078 0.299073 -0.836543\n H 2.633351 -0.036998 0.075049\n H 1.395057 0.609449 1.167293\n H 0.607585 -1.729279 1.464730\n H 1.460540 -2.227284 -0.008327\n H -0.583939 -1.619608 -1.241716\n H -2.230978 -0.717979 0.715733\n H -1.925479 1.881651 0.372238\n H 1.044769 0.339048 -1.832521"
  },
  {
    "path": "test/qm7/3078.xyz",
    "content": "15\ncharge = 0\n C 1.896728 0.055561 -0.746585\n O 1.695380 -0.103291 0.650676\n C 0.555241 0.041319 -0.181467\n C -0.328123 1.257842 0.031588\n C -1.729945 0.675541 -0.128861\n O -1.614803 -0.685071 0.244057\n C -0.396509 -1.133110 -0.305793\n H 2.275385 -0.824110 -1.264368\n H 2.342484 1.000412 -1.050036\n H -0.119008 2.067872 -0.668367\n H -0.168884 1.626231 1.047136\n H -2.069598 0.753654 -1.172813\n H -2.477619 1.139712 0.514380\n H -0.531046 -1.406685 -1.364086\n H -0.048682 -2.004768 0.249731"
  },
  {
    "path": "test/qm7/3079.xyz",
    "content": "17\ncharge = 0\n C -1.798221 0.636803 0.266655\n O -1.721083 -0.699429 -0.306265\n C -0.317555 -0.685077 0.053585\n C 0.947916 -1.095925 -0.651426\n C 1.905319 -0.023197 -0.005941\n C 1.031774 1.131026 0.628780\n C -0.294811 0.804030 -0.015884\n H -2.058311 0.586755 1.331166\n H -2.504482 1.269774 -0.272209\n H -0.251150 -1.016216 1.104227\n H 0.866199 -0.951548 -1.730803\n H 1.289045 -2.114472 -0.459889\n H 2.579103 0.379773 -0.763358\n H 2.532919 -0.485187 0.757773\n H 1.434677 2.116917 0.393255\n H 0.997297 1.031781 1.716214\n H -0.232945 1.062101 -1.079579"
  },
  {
    "path": "test/qm7/3080.xyz",
    "content": "13\ncharge = 0\n C 1.513643 -0.817127 0.378270\n C 2.508736 0.321548 -0.060635\n C 3.190681 0.129502 1.276934\n C 4.070922 0.308827 2.283613\n O 3.752398 -0.565322 3.282726\n C 2.665588 -1.299363 2.903454\n C 2.297670 -0.892419 1.670808\n H 1.547917 -1.713480 -0.243556\n H 0.474838 -0.497462 0.478229\n H 2.042727 1.296634 -0.213389\n H 3.115863 0.080606 -0.935070\n H 4.920354 0.941445 2.480833\n H 2.327861 -2.025297 3.624283"
  },
  {
    "path": "test/qm7/3081.xyz",
    "content": "17\ncharge = 0\n C -1.778408 0.700478 0.341914\n C -1.778063 -0.701437 -0.343814\n C -0.283419 -0.756505 0.039023\n C 1.065588 -1.068967 -0.546248\n O 1.872973 -0.002535 0.005084\n C 1.064971 1.064808 0.553746\n C -0.282445 0.753864 -0.035981\n H -1.936717 0.606591 1.418674\n H -2.434322 1.474086 -0.057721\n H -1.932708 -0.607374 -1.421091\n H -2.436165 -1.474305 0.053650\n H -0.251535 -1.025781 1.103034\n H 1.077196 -1.016994 -1.641922\n H 1.512596 -2.013408 -0.227714\n H 1.514092 2.008744 0.236693\n H 1.072899 1.012823 1.649452\n H -0.246742 1.023101 -1.099880"
  },
  {
    "path": "test/qm7/3082.xyz",
    "content": "15\ncharge = 0\n C 0.328091 1.444805 0.360369\n C 1.366102 0.342291 0.061574\n C 0.503854 -0.649658 -0.763711\n O -0.331348 0.245478 -1.491468\n C -0.922149 0.864925 -0.353170\n C -1.366348 -0.329091 0.464425\n C -0.472786 -1.278162 0.207176\n H 0.613619 2.391779 -0.099739\n H 0.161815 1.613647 1.424918\n H 1.789557 -0.115402 0.956353\n H 2.183445 0.724479 -0.551505\n H 1.046163 -1.309193 -1.437958\n H -1.679653 1.585937 -0.653211\n H -2.172030 -0.336806 1.185837\n H -0.369210 -2.251619 0.666820"
  },
  {
    "path": "test/qm7/3083.xyz",
    "content": "15\ncharge = 0\n C -0.370671 -1.025910 1.173459\n C 0.801515 -1.269871 0.199422\n C 0.893872 0.115679 -0.493560\n O 0.576584 0.989039 0.585816\n C -0.716420 0.450849 0.844576\n C -1.341553 0.447295 -0.534067\n C -0.332508 0.237273 -1.372570\n H -0.046174 -1.110070 2.211535\n H -1.215767 -1.697897 1.019606\n H 0.622498 -2.080522 -0.507840\n H 1.726531 -1.478936 0.738515\n H 1.858238 0.370340 -0.928121\n H -1.219845 1.011015 1.629734\n H -2.400897 0.488179 -0.747930\n H -0.365083 0.064447 -2.439663"
  },
  {
    "path": "test/qm7/3084.xyz",
    "content": "15\ncharge = 0\n C -1.500713 0.783768 0.204007\n C -1.367357 -0.687469 -0.155083\n C 0.022675 -1.192032 0.141393\n O 1.015425 -0.917087 -0.840352\n C 1.094397 -0.226857 0.390315\n C 0.780393 1.242648 0.361239\n O -0.424025 1.542662 -0.293456\n H -1.559108 0.897121 1.298482\n H -2.407287 1.213823 -0.225503\n H -1.575796 -0.839919 -1.217825\n H -2.101796 -1.269165 0.409581\n H 0.105518 -2.186572 0.575177\n H 1.934596 -0.507735 1.024984\n H 1.567073 1.786778 -0.167847\n H 0.755195 1.605656 1.402589"
  },
  {
    "path": "test/qm7/3085.xyz",
    "content": "15\ncharge = 0\n C -1.281826 -0.775985 -0.495184\n C -1.225392 0.769354 -0.540042\n C 0.045443 1.011311 0.273599\n O 1.171018 0.681799 -0.524898\n C 1.209791 -0.746482 -0.506603\n C -0.025992 -1.078715 0.327712\n O 0.001802 0.008525 1.257653\n H -1.251944 -1.238228 -1.483190\n H -2.172980 -1.131842 0.022983\n H -2.091182 1.225017 -0.056691\n H -1.132241 1.174924 -1.547275\n H 0.184701 1.995636 0.716620\n H 2.135698 -1.081351 -0.029607\n H 1.158583 -1.142512 -1.524905\n H -0.002099 -2.030961 0.853107"
  },
  {
    "path": "test/qm7/3086.xyz",
    "content": "15\ncharge = 0\n C -1.704557 0.670848 0.358653\n O -1.726527 -0.641870 -0.285067\n C -0.307346 -0.722922 0.028833\n C 0.965485 -1.122385 -0.668611\n C 1.858897 0.001512 -0.003532\n O 1.011372 1.073121 0.511160\n C -0.223992 0.745998 -0.061175\n H -1.871200 0.580156 1.437284\n H -2.414568 1.359294 -0.099513\n H -0.233517 -1.032254 1.082161\n H 0.907926 -0.987302 -1.749707\n H 1.353154 -2.117289 -0.446812\n H 2.555329 0.422476 -0.732582\n H 2.428726 -0.391758 0.840374\n H -0.241682 1.044886 -1.118943"
  },
  {
    "path": "test/qm7/3087.xyz",
    "content": "17\ncharge = 0\n C -0.173917 -0.985089 -0.701469\n O 1.161572 -1.113437 -1.162639\n C 0.926111 -0.329386 -0.001239\n C 1.509779 -0.804742 1.290186\n C 0.876488 -0.309001 2.608833\n C 1.198686 -1.685731 3.219640\n C 1.311745 -2.249021 1.789602\n H -0.612830 -1.893620 -0.299030\n H -0.830023 -0.393677 -1.336196\n H 1.040310 0.742738 -0.173278\n H 2.579695 -0.568249 1.290049\n H -0.201500 -0.168128 2.492736\n H 1.299115 0.579460 3.080324\n H 0.460466 -2.132315 3.886795\n H 2.166583 -1.680191 3.725416\n H 0.359577 -2.666345 1.456205\n H 2.101243 -2.969456 1.576265"
  },
  {
    "path": "test/qm7/3088.xyz",
    "content": "17\ncharge = 0\n C 1.819781 0.021919 -0.888000\n O 1.648353 -0.198940 0.503163\n C 0.486090 -0.015684 -0.301934\n C -0.356262 1.219453 -0.007834\n C -1.806765 0.734593 -0.082582\n C -1.718646 -0.749477 0.274019\n C -0.452923 -1.198087 -0.450264\n H 2.185214 -0.833530 -1.454095\n H 2.264069 0.978556 -1.156693\n H -0.145337 2.045350 -0.689992\n H -0.110743 1.559088 1.002234\n H -2.188286 0.841221 -1.103518\n H -2.474699 1.296952 0.572534\n H -2.606355 -1.315241 -0.015021\n H -1.589845 -0.865781 1.355248\n H -0.671960 -1.358921 -1.511882\n H -0.002966 -2.111178 -0.057573"
  },
  {
    "path": "test/qm7/3089.xyz",
    "content": "15\ncharge = 0\n C -1.016791 -0.043957 1.107281\n C -0.637483 0.985983 0.035801\n C 0.860747 1.266544 0.009615\n C 1.603950 -0.040760 0.018066\n C 0.902429 -1.168802 0.014407\n C -0.596168 -1.012640 -0.007863\n O -0.937865 0.004927 -0.986036\n H -2.092774 -0.055892 1.279663\n H -0.463053 -0.066428 2.045726\n H -1.242757 1.889289 -0.066206\n H 1.148370 1.883855 0.869425\n H 1.114190 1.844182 -0.886810\n H 2.689149 -0.034580 0.014891\n H 1.361791 -2.150740 0.028912\n H -1.147525 -1.940171 -0.164264"
  },
  {
    "path": "test/qm7/3090.xyz",
    "content": "17\ncharge = 0\n C -1.470082 0.777614 -0.059450\n C -1.470863 -0.777554 0.058937\n C -0.180837 -1.452188 0.632741\n C 0.816992 -0.695767 -0.193445\n O 2.053247 -0.001819 -0.000860\n C 0.817795 0.693424 0.192180\n C -0.179532 1.450936 -0.633625\n H -1.635559 1.198238 0.938477\n H -2.338802 1.072265 -0.654933\n H -1.637062 -1.198009 -0.938943\n H -2.339710 -1.071313 0.654674\n H -0.217200 -2.533113 0.469913\n H -0.066632 -1.264369 1.702353\n H 0.666775 -0.877206 -1.258474\n H 0.668166 0.875016 1.257267\n H -0.065879 1.263064 -1.703286\n H -0.214718 2.531890 -0.470725"
  },
  {
    "path": "test/qm7/3091.xyz",
    "content": "15\ncharge = 0\n C -0.078216 1.457587 0.614079\n C -1.382697 0.733961 0.252962\n C -1.475665 -0.498320 -0.278778\n C -0.300121 -1.445726 -0.554740\n C 0.738355 -0.767056 0.290013\n O 2.034030 -0.195040 0.106764\n C 0.877414 0.598561 -0.161523\n H 0.092573 1.440412 1.694786\n H -0.118919 2.504754 0.298435\n H -2.306013 1.286037 0.407188\n H -2.470137 -0.877190 -0.499167\n H -0.055509 -1.465644 -1.621123\n H -0.548973 -2.466859 -0.249456\n H 0.527786 -0.882490 1.352309\n H 0.764391 0.743212 -1.235039"
  },
  {
    "path": "test/qm7/3092.xyz",
    "content": "17\ncharge = 0\n C 0.863696 -1.111968 0.322603\n C -0.516245 -1.630344 -0.049334\n C -1.566548 -0.583003 -0.239976\n C -1.451185 0.730227 -0.065483\n C -0.229221 1.462677 0.412851\n C 1.052410 1.177248 -0.363511\n O 1.328478 -0.181828 -0.623464\n H 1.574871 -1.943100 0.320537\n H 0.868541 -0.694779 1.336366\n H -0.849162 -2.354699 0.706835\n H -0.427495 -2.201000 -0.982214\n H -2.530416 -0.958433 -0.576884\n H -2.329911 1.337998 -0.263075\n H -0.073153 1.261811 1.477961\n H -0.398787 2.541349 0.348635\n H 1.895473 1.631554 0.178576\n H 0.999252 1.653569 -1.346513"
  },
  {
    "path": "test/qm7/3093.xyz",
    "content": "15\ncharge = 0\n C -1.392322 0.640889 0.131757\n C -1.431750 -0.840961 -0.221746\n C -0.290486 -1.624450 0.331418\n C 0.958258 -1.161967 0.457488\n C 1.474827 0.127646 0.044039\n C 0.837010 1.195933 -0.460048\n O -0.475544 1.411099 -0.626198\n H -1.162768 0.762764 1.195286\n H -2.360621 1.100078 -0.071283\n H -1.486933 -0.934541 -1.312905\n H -2.374130 -1.247376 0.160849\n H -0.502504 -2.630529 0.679574\n H 1.697105 -1.832362 0.886956\n H 2.551574 0.246223 0.096853\n H 1.406883 2.049756 -0.811638"
  },
  {
    "path": "test/qm7/3094.xyz",
    "content": "17\ncharge = 0\n C 1.687713 -0.078853 0.011167\n C 0.817710 -1.220652 0.533156\n C -0.409671 -1.515149 -0.324027\n C -1.486196 -0.473365 -0.194181\n C -1.333461 0.818996 0.089737\n O -0.179257 1.520900 0.186109\n C 0.896595 1.050525 -0.615914\n H 2.377635 -0.448147 -0.756824\n H 2.308039 0.308724 0.824682\n H 0.470766 -0.977509 1.541704\n H 1.430046 -2.122574 0.626290\n H -0.835602 -2.472063 -0.007650\n H -0.118657 -1.663557 -1.372762\n H -2.514588 -0.810251 -0.270928\n H -2.193024 1.455152 0.277184\n H 1.539340 1.917788 -0.783938\n H 0.487023 0.741535 -1.584516"
  },
  {
    "path": "test/qm7/3095.xyz",
    "content": "19\ncharge = 0\n C -1.576575 0.759081 0.173786\n C -1.485373 -0.693169 -0.287852\n C -0.365388 -1.466218 0.402720\n C 1.013664 -1.286588 -0.225782\n O 1.276999 -0.008361 -0.752858\n C 0.967710 1.087041 0.079816\n C -0.409073 1.647703 -0.233367\n H -1.668096 0.762077 1.267614\n H -2.502569 1.202382 -0.206869\n H -1.357970 -0.737232 -1.375285\n H -2.439054 -1.182012 -0.066494\n H -0.582263 -2.539535 0.395255\n H -0.341544 -1.176336 1.458995\n H 1.120245 -1.961598 -1.079357\n H 1.787491 -1.562833 0.506939\n H 1.725572 1.850821 -0.120157\n H 1.057493 0.814530 1.141115\n H -0.440858 1.830674 -1.313052\n H -0.510709 2.624872 0.252845"
  },
  {
    "path": "test/qm7/3096.xyz",
    "content": "15\ncharge = 0\n C 1.136288 1.179314 -0.285436\n C -0.178740 1.595505 0.369459\n C -1.350918 0.753355 -0.009855\n C -1.433450 -0.562356 -0.182980\n O -0.499444 -1.538755 -0.062121\n C 0.830976 -1.329422 0.100632\n C 1.559069 -0.220272 0.013744\n H 1.928053 1.860362 0.040428\n H 1.046803 1.319107 -1.368647\n H -0.395406 2.634772 0.105109\n H -0.046505 1.583549 1.457240\n H -2.294182 1.267713 -0.163661\n H -2.381299 -1.019645 -0.440916\n H 1.308326 -2.279727 0.308286\n H 2.618639 -0.386899 0.179629"
  },
  {
    "path": "test/qm7/3097.xyz",
    "content": "15\ncharge = 0\n C 0.807921 -1.114850 0.595440\n C -0.364757 -1.459614 -0.306750\n C -1.494781 -0.471061 -0.236357\n C -1.388670 0.824999 0.045115\n O -0.240460 1.529050 0.211594\n C 0.886185 1.013013 -0.468382\n O 1.566088 0.023766 0.212761\n H 1.517962 -1.945184 0.618765\n H 0.434622 -0.961219 1.614865\n H -0.737867 -2.432341 0.029422\n H -0.022464 -1.621147 -1.336243\n H -2.501938 -0.845717 -0.380530\n H -2.262161 1.455851 0.168916\n H 1.585028 1.842711 -0.572636\n H 0.549080 0.670341 -1.455980"
  },
  {
    "path": "test/qm7/3098.xyz",
    "content": "17\ncharge = 0\n C -0.257615 -1.128773 -0.368860\n C 1.033120 -1.077222 -1.131645\n C 0.832871 -0.201739 0.064848\n C 1.605553 -0.465721 1.320246\n C 0.884691 -0.316653 2.669313\n C 1.324402 -1.761959 2.897690\n O 1.836119 -1.866619 1.561262\n H -0.428804 -2.011901 0.234687\n H -1.143659 -0.701408 -0.821433\n H 1.040221 -0.616117 -2.111271\n H 1.700517 -1.921878 -1.014206\n H 0.680425 0.856571 -0.128191\n H 2.562824 0.072188 1.282401\n H -0.192692 -0.186185 2.568780\n H 1.284731 0.429207 3.354600\n H 0.534529 -2.493942 3.090332\n H 2.119059 -1.889840 3.640947"
  },
  {
    "path": "test/qm7/3099.xyz",
    "content": "15\ncharge = 0\n C -0.048022 -1.282892 -0.500147\n O 1.211279 -0.985214 -1.088897\n C 0.853140 -0.305106 0.096898\n C 1.657815 -0.600005 1.325608\n C 1.003517 -0.233954 2.665317\n C 1.192272 -1.717330 2.989280\n O 1.706489 -1.989176 1.677295\n H -0.116975 -2.268469 -0.050276\n H -0.914124 -0.941542 -1.061873\n H 0.635739 0.756649 -0.037398\n H 2.671590 -0.200046 1.193664\n H -0.035562 0.085079 2.579454\n H 1.550649 0.470005 3.289769\n H 0.283231 -2.288864 3.198545\n H 1.936163 -1.932334 3.763073"
  },
  {
    "path": "test/qm7/3100.xyz",
    "content": "15\ncharge = 0\n C 2.071958 -0.116160 -0.014753\n C 0.733578 -0.815030 0.162959\n C -0.416274 -1.476581 -0.553908\n C -1.523934 -0.473258 -0.236316\n C -1.319232 0.773589 0.228080\n O -0.108525 1.415292 0.367598\n C 0.788848 0.580059 -0.313575\n H 2.715969 -0.261920 -0.875755\n H 2.601487 0.029384 0.918793\n H 0.521750 -0.810495 1.230527\n H -0.673980 -2.465159 -0.160139\n H -0.257712 -1.590084 -1.631072\n H -2.559251 -0.793088 -0.289785\n H -2.139051 1.416525 0.525075\n H 0.624871 0.672326 -1.386138"
  },
  {
    "path": "test/qm7/3101.xyz",
    "content": "17\ncharge = 0\n C -1.492311 0.758056 0.069868\n C -1.493259 -0.758217 -0.072448\n C -0.221829 -1.431129 0.416405\n O 0.869456 -1.091300 -0.421684\n C 1.626996 -0.002501 0.004231\n O 0.869711 1.087631 0.427295\n C -0.218158 1.429017 -0.414579\n H -1.622401 1.033990 1.121945\n H -2.345124 1.179725 -0.473081\n H -1.620140 -1.033952 -1.124968\n H -2.348604 -1.178547 0.467548\n H -0.328450 -2.517314 0.356583\n H -0.006176 -1.168501 1.459635\n H 2.259419 0.252806 -0.856391\n H 2.255724 -0.258866 0.867246\n H 0.000708 1.166052 -1.457054\n H -0.323373 2.515361 -0.355148"
  },
  {
    "path": "test/qm7/3102.xyz",
    "content": "17\ncharge = 0\n C 1.928967 0.044332 -0.585058\n C 1.609581 -0.133962 0.882489\n C 0.523975 0.088428 -0.126700\n C -0.359454 1.323294 -0.116999\n C -1.778201 0.734739 0.004310\n C -1.519232 -0.760863 0.185948\n O -0.286214 -1.003391 -0.463219\n H 2.237507 -0.836383 -1.134522\n H 2.391685 0.970288 -0.905337\n H 1.860380 0.669420 1.565487\n H 1.707560 -1.134106 1.286416\n H -0.248169 1.890417 -1.043636\n H -0.108799 1.987277 0.711633\n H -2.346456 0.913082 -0.909999\n H -2.344410 1.156960 0.835788\n H -2.273686 -1.400966 -0.272774\n H -1.441134 -1.016866 1.252362"
  },
  {
    "path": "test/qm7/3103.xyz",
    "content": "17\ncharge = 0\n C -1.650366 0.852486 0.515807\n C -1.143912 -0.306759 -0.294624\n C -0.316496 -1.400529 0.338671\n C 1.081248 -1.360493 -0.276091\n C 1.698799 0.042676 -0.130527\n O 0.782021 1.002601 0.374748\n C -0.423543 1.007634 -0.314203\n H -1.507190 0.819912 1.589459\n H -2.551654 1.353603 0.185179\n H -1.711503 -0.581425 -1.177476\n H -0.774087 -2.379519 0.180115\n H -0.253625 -1.251083 1.419478\n H 1.002870 -1.628755 -1.333643\n H 1.732968 -2.104800 0.188473\n H 2.105450 0.388982 -1.090110\n H 2.518603 0.036101 0.590008\n H -0.448473 1.639580 -1.200664"
  },
  {
    "path": "test/qm7/3104.xyz",
    "content": "15\ncharge = 0\n C -1.378260 0.777398 0.587143\n C -1.148965 -0.315137 -0.424665\n O -0.363622 -1.395258 -0.025176\n C 0.975581 -1.267084 -0.459093\n C 1.568242 0.023055 0.047470\n O 0.897008 1.144729 -0.491876\n C -0.483854 1.013273 -0.593661\n H -0.914082 0.610114 1.551265\n H -2.334446 1.285196 0.616915\n H -1.954860 -0.596961 -1.097048\n H 1.032222 -1.301882 -1.555985\n H 1.518223 -2.122507 -0.052331\n H 2.613197 0.117817 -0.256052\n H 1.524901 0.037723 1.145488\n H -0.856696 1.666123 -1.373907"
  },
  {
    "path": "test/qm7/3105.xyz",
    "content": "15\ncharge = 0\n C 1.868337 0.020597 -0.653478\n C 1.579568 -0.040040 0.845498\n C 0.483712 0.001758 -0.166270\n O -0.315475 1.141256 -0.272896\n C -1.662291 0.725733 -0.099189\n C -1.546148 -0.763392 0.212645\n O -0.312607 -1.109648 -0.388155\n H 2.242071 -0.876043 -1.131524\n H 2.237700 0.955204 -1.055880\n H 1.767905 0.855549 1.424146\n H 1.768912 -0.979586 1.349827\n H -2.212604 0.908364 -1.027219\n H -2.129416 1.290761 0.711810\n H -2.333426 -1.371466 -0.231646\n H -1.510430 -0.943946 1.294531"
  },
  {
    "path": "test/qm7/3106.xyz",
    "content": "17\ncharge = 0\n C 0.797042 -1.241978 0.525390\n C 1.662681 -0.096017 0.021684\n O 0.939378 0.978599 -0.527865\n C -0.080636 1.496739 0.288575\n C -1.381350 0.755846 0.178467\n C -1.526931 -0.523852 -0.147601\n C -0.418322 -1.514849 -0.355241\n H 0.447249 -1.035177 1.541901\n H 1.428690 -2.133922 0.592391\n H 2.305622 -0.441918 -0.792199\n H 2.316615 0.259772 0.832924\n H -0.238115 2.527421 -0.043882\n H 0.251189 1.558504 1.338377\n H -2.272738 1.355409 0.346806\n H -2.538811 -0.907351 -0.250021\n H -0.123317 -1.538446 -1.412038\n H -0.806457 -2.513001 -0.131758"
  },
  {
    "path": "test/qm7/3107.xyz",
    "content": "15\ncharge = 0\n C 1.624161 -0.112859 -0.064738\n C 0.708038 -1.164701 0.520565\n O -0.422253 -1.451109 -0.284309\n C -1.431608 -0.556136 -0.176502\n C -1.338797 0.722097 0.181956\n C -0.067231 1.500577 0.379986\n O 0.979352 1.071461 -0.459032\n H 2.110646 -0.497199 -0.964612\n H 2.409077 0.093475 0.681828\n H 0.357452 -0.873389 1.517467\n H 1.265049 -2.099860 0.619546\n H -2.385239 -1.008234 -0.427477\n H -2.270331 1.272507 0.251036\n H 0.253138 1.511167 1.433658\n H -0.252165 2.541812 0.105219"
  },
  {
    "path": "test/qm7/3108.xyz",
    "content": "17\ncharge = 0\n C -1.434846 0.713998 0.122355\n C -1.447498 -0.784418 -0.116874\n O -0.286253 -1.452305 0.322518\n C 0.841917 -1.165582 -0.462506\n C 1.654790 0.022563 0.021936\n O 0.939261 1.205026 0.290524\n C -0.230469 1.444057 -0.453986\n H -1.463276 0.918425 1.196864\n H -2.349580 1.134056 -0.313359\n H -1.596420 -0.986469 -1.189980\n H -2.280096 -1.242962 0.421792\n H 0.539282 -1.029652 -1.510449\n H 1.498614 -2.041759 -0.432525\n H 2.437836 0.209842 -0.730725\n H 2.152901 -0.236182 0.960180\n H -0.090295 1.206121 -1.518797\n H -0.398938 2.522149 -0.390368"
  },
  {
    "path": "test/qm7/3109.xyz",
    "content": "15\ncharge = 0\n C 1.660884 -0.122499 -0.044754\n C 0.725549 -1.162683 0.545954\n O -0.405711 -1.423460 -0.272918\n C -1.413102 -0.516879 -0.147218\n C -1.299816 0.785756 0.114858\n O -0.151329 1.508549 0.221427\n C 0.903989 1.062395 -0.618492\n H 2.267238 -0.559420 -0.844366\n H 2.348378 0.203711 0.741941\n H 0.372402 -0.838043 1.530663\n H 1.238416 -2.119230 0.664682\n H -2.396540 -0.951189 -0.280722\n H -2.193101 1.380008 0.264847\n H 1.568889 1.918758 -0.747596\n H 0.482665 0.804527 -1.596117"
  },
  {
    "path": "test/qm7/3110.xyz",
    "content": "15\ncharge = 0\n C -2.625760 0.269991 0.629620\n O -2.312272 0.232619 -0.753966\n C -1.243508 0.165150 0.184094\n C -0.441619 -1.128494 0.210266\n C 0.952051 -0.663045 -0.083662\n C 1.048063 0.662513 -0.097712\n C -0.263547 1.330012 0.184208\n H -3.135755 -0.610527 1.016192\n H -3.002968 1.222758 0.996760\n H -0.831878 -1.831084 -0.532280\n H -0.501254 -1.626043 1.185856\n H 1.776749 -1.345994 -0.249423\n H 1.962307 1.215855 -0.276577\n H -0.549631 2.065687 -0.573583\n H -0.249378 1.851420 1.148996"
  },
  {
    "path": "test/qm7/3111.xyz",
    "content": "15\ncharge = 0\n C 1.176692 0.233105 0.201748\n C 1.169772 1.628172 0.755213\n C -0.047372 2.427355 0.824196\n O 0.483280 1.812581 1.986792\n C 2.171587 -0.640972 0.907979\n C 2.901233 -1.697237 0.217463\n O 3.533783 -0.469086 0.537924\n H 1.422951 0.265344 -0.864731\n H 0.175190 -0.197402 0.305265\n H 2.122142 2.153961 0.701132\n H -0.981419 2.004104 0.460486\n H 0.014943 3.512441 0.801349\n H 2.018655 -0.745177 1.981357\n H 2.718798 -1.862746 -0.842345\n H 3.255875 -2.562441 0.771961"
  },
  {
    "path": "test/qm7/3112.xyz",
    "content": "15\ncharge = 0\n C 0.294496 1.407778 0.505882\n O 1.100184 0.441246 -0.160267\n C 0.185936 -0.346386 -0.962117\n C -0.803044 0.711839 -1.432644\n C -1.141133 1.100538 0.017990\n C -1.464766 -0.255080 0.597888\n C -0.665422 -1.141310 0.002092\n H 0.613020 2.412803 0.208402\n H 0.400421 1.304183 1.589838\n H 0.768586 -0.890381 -1.701699\n H -1.659117 0.304775 -1.969110\n H -0.324596 1.507818 -2.007371\n H -1.860362 1.901126 0.180746\n H -2.129943 -0.426575 1.435009\n H -0.532369 -2.186183 0.249391"
  },
  {
    "path": "test/qm7/3113.xyz",
    "content": "15\ncharge = 0\n C -1.227154 -0.731647 -0.491860\n O -1.156371 0.701549 -0.473330\n C -0.005132 1.003127 0.282050\n C -0.011660 -0.047135 1.380093\n C -0.005587 -1.154192 0.322713\n C 1.225510 -0.731894 -0.477514\n O 1.154804 0.701316 -0.459812\n H -1.190183 -1.086141 -1.526405\n H -2.169380 -1.057322 -0.037387\n H -0.006480 2.061382 0.530795\n H -0.913493 -0.022282 1.992079\n H 0.882958 -0.022463 2.002587\n H -0.007687 -2.187975 0.663962\n H 1.200573 -1.086383 -1.512421\n H 2.162290 -1.057759 -0.012051"
  },
  {
    "path": "test/qm7/3114.xyz",
    "content": "15\ncharge = 0\n C 0.786889 -1.232789 0.903595\n C 1.130589 -0.336082 -0.232814\n O 0.998999 1.044259 -0.197649\n C -0.142714 1.551206 0.466939\n C -1.396908 0.809970 0.133552\n C -1.365525 -0.461610 -0.254899\n C -0.093076 -1.197345 -0.340562\n H 0.355303 -0.805708 1.800299\n H 1.408754 -2.104375 1.068326\n H 1.988722 -0.596316 -0.839959\n H -0.220912 2.594758 0.151920\n H 0.029157 1.563045 1.555232\n H -2.335340 1.348453 0.210334\n H -2.281085 -0.979531 -0.521766\n H -0.063734 -2.058336 -0.997539"
  },
  {
    "path": "test/qm7/3115.xyz",
    "content": "15\ncharge = 0\n C -1.685303 0.706478 0.354804\n C -1.685414 -0.704395 -0.356621\n C -0.200591 -0.728556 0.075080\n O 1.050781 -1.096628 -0.459407\n C 1.871020 -0.002350 0.005276\n O 1.051256 1.093542 0.467010\n C -0.198959 0.727833 -0.071787\n H -1.837945 0.605491 1.429387\n H -2.336042 1.480134 -0.048289\n H -1.834167 -0.603122 -1.431722\n H -2.338998 -1.476817 0.044228\n H -0.214549 -0.976310 1.146744\n H 2.492667 0.314326 -0.837599\n H 2.489004 -0.320239 0.850387\n H -0.208762 0.975613 -1.143490"
  },
  {
    "path": "test/qm7/3116.xyz",
    "content": "15\ncharge = 0\n C -0.803643 0.000031 -1.215120\n C -0.575555 1.035581 -0.093463\n C -1.176849 0.000016 0.876789\n C -0.575665 -1.035581 -0.093498\n O 0.808672 -1.170574 0.200158\n C 1.516258 -0.000110 -0.112870\n O 0.808795 1.170418 0.200196\n H -0.164353 0.000012 -2.098088\n H -1.848865 0.000091 -1.524578\n H -0.990248 2.040373 -0.168590\n H -2.268305 0.000074 0.859686\n H -0.798174 -0.000021 1.898637\n H -0.990463 -2.040327 -0.168658\n H 1.772194 -0.000106 -1.182057\n H 2.432690 -0.000168 0.478346"
  },
  {
    "path": "test/qm7/3117.xyz",
    "content": "15\ncharge = 0\n C 1.561775 -0.437339 0.239389\n O 0.773875 -1.577368 -0.134531\n C -0.182212 -0.727168 -0.802701\n C -1.412759 -0.447334 0.000312\n C -1.383579 0.770380 0.533516\n C -0.147600 1.544950 0.172034\n C 0.694243 0.520899 -0.586404\n H 2.601997 -0.548566 -0.080313\n H 1.533044 -0.255693 1.320546\n H -0.379452 -1.088496 -1.816787\n H -2.209052 -1.170476 0.130550\n H -2.162887 1.185213 1.163944\n H 0.367077 1.934454 1.058079\n H -0.393783 2.415783 -0.445962\n H 1.191293 0.921772 -1.468173"
  },
  {
    "path": "test/qm7/3118.xyz",
    "content": "15\ncharge = 0\n C 0.759694 -1.384680 0.679302\n O 1.333428 -0.103721 0.970486\n C 0.718889 0.489263 -0.186864\n C -0.237768 1.622502 0.161449\n C -1.552202 0.916069 0.330670\n C -1.492096 -0.370187 -0.001924\n C -0.119731 -0.782949 -0.426488\n H 0.242502 -1.811362 1.543891\n H 1.516266 -2.091010 0.317610\n H 1.469409 0.753356 -0.938061\n H -0.284434 2.384433 -0.625495\n H 0.096847 2.124864 1.074973\n H -2.446375 1.418061 0.682822\n H -2.326888 -1.060710 0.042498\n H -0.077821 -1.276638 -1.398978"
  },
  {
    "path": "test/qm7/3119.xyz",
    "content": "13\ncharge = 0\n C 1.578910 -0.248023 0.154953\n O 0.842797 -1.481607 0.108137\n C -0.190274 -0.878646 -0.701102\n C -1.404288 -0.415916 0.035697\n C -1.291823 0.894529 0.237518\n O -0.174807 1.481908 -0.264273\n C 0.612685 0.428239 -0.813642\n H 2.606995 -0.376493 -0.195934\n H 1.581049 0.204678 1.151737\n H -0.390085 -1.488796 -1.585861\n H -2.234783 -1.032794 0.341403\n H -1.969888 1.576078 0.733636\n H 1.007693 0.751953 -1.774369"
  },
  {
    "path": "test/qm7/3120.xyz",
    "content": "15\ncharge = 0\n C -1.183791 -0.704660 -0.497371\n O -1.181135 0.729794 -0.441136\n C -0.029206 1.077875 0.325535\n C 1.201084 0.709523 -0.490178\n O 1.198345 -0.725309 -0.444597\n C 0.045169 -1.079064 0.317591\n C 0.007104 -0.004591 1.398488\n H -1.091693 -1.040803 -1.533613\n H -2.116153 -1.090802 -0.070170\n H -0.106560 2.118883 0.633541\n H 2.132745 1.092478 -0.058604\n H 1.110672 1.053348 -1.524045\n H 0.122027 -2.122329 0.617987\n H 0.905871 -0.000278 2.014953\n H -0.892668 -0.013475 2.013439"
  },
  {
    "path": "test/qm7/3121.xyz",
    "content": "11\ncharge = 0\n C 1.162955 -0.569421 -0.104537\n O 2.138381 0.524115 -0.305120\n C 3.016312 -0.427437 -0.778084\n C 4.209118 -0.801311 -1.281861\n O 4.125124 -2.165482 -1.456444\n C 2.897532 -2.605727 -1.062596\n C 2.186141 -1.544710 -0.635549\n H 0.277412 -0.404304 -0.719033\n H 0.903670 -0.656588 0.951034\n H 5.138936 -0.339831 -1.560829\n H 2.734719 -3.665813 -1.161681"
  },
  {
    "path": "test/qm7/3122.xyz",
    "content": "13\ncharge = 0\n C 0.372929 1.310225 0.453066\n O 1.268847 0.242331 0.167189\n C 0.511589 -0.610915 -0.708371\n O -0.255803 0.288211 -1.458612\n C -0.896395 0.873196 -0.321458\n C -1.415009 -0.340417 0.415187\n C -0.525043 -1.295194 0.162246\n H 0.777735 2.241591 0.049284\n H 0.211966 1.403649 1.529875\n H 1.186530 -1.199965 -1.322938\n H -1.590761 1.658196 -0.608129\n H -2.245811 -0.350410 1.106914\n H -0.444575 -2.285098 0.587745"
  },
  {
    "path": "test/qm7/3123.xyz",
    "content": "15\ncharge = 0\n C -0.263120 -0.992293 -0.568718\n O 1.014895 -1.225119 -1.143382\n C 0.928905 -0.341288 -0.037812\n C 1.594682 -0.756907 1.239845\n C 0.811665 -0.398736 2.513331\n O 0.462162 -1.770415 2.732826\n C 1.361464 -2.197287 1.698670\n H -0.699259 -1.835068 -0.038830\n H -0.951958 -0.421892 -1.186620\n H 1.077609 0.706227 -0.302551\n H 2.638847 -0.439556 1.229853\n H -0.070460 0.235311 2.379471\n H 1.424868 -0.000923 3.329582\n H 0.890278 -2.874322 0.981982\n H 2.252133 -2.681122 2.113644"
  },
  {
    "path": "test/qm7/3124.xyz",
    "content": "17\ncharge = 0\n C -0.759038 0.000044 -1.166679\n C -0.624008 1.043912 -0.041738\n C -1.232017 0.000131 0.914347\n C -0.624223 -1.043811 -0.041700\n C 0.839432 -1.222663 0.290916\n O 1.538425 -0.000163 0.446193\n C 0.839683 1.222475 0.290871\n H -0.005428 -0.000048 -1.958899\n H -1.758057 0.000139 -1.605969\n H -1.109864 2.015652 -0.152110\n H -2.322777 0.000242 0.878737\n H -0.894873 0.000115 1.954499\n H -1.110278 -2.015455 -0.152036\n H 1.333638 -1.796000 -0.504703\n H 0.941099 -1.792363 1.224303\n H 1.334008 1.795682 -0.504769\n H 0.941468 1.792189 1.224236"
  },
  {
    "path": "test/qm7/3125.xyz",
    "content": "15\ncharge = 0\n C -1.202655 0.000154 1.044259\n C -0.620526 -0.994656 0.037293\n C 0.857743 -1.189706 0.290783\n O 1.434152 -0.000161 0.799597\n C 0.858024 1.189506 0.290750\n C -0.620291 0.994798 0.037266\n O -0.745319 0.000072 -1.009729\n H -0.810850 0.000121 2.061032\n H -2.291189 0.000282 1.034097\n H -1.145452 -1.923813 -0.194021\n H 1.339519 -1.489361 -0.650108\n H 1.036308 -1.964941 1.041635\n H 1.339871 1.489021 -0.650149\n H 1.036772 1.964719 1.041580\n H -1.144998 1.924073 -0.194074"
  },
  {
    "path": "test/qm7/3126.xyz",
    "content": "15\ncharge = 0\n C -1.633908 0.824536 0.420164\n C -1.057942 -0.373755 -0.283374\n C -0.226268 -1.358836 0.498923\n O 1.128364 -1.325112 0.080551\n C 1.685938 -0.032394 0.008699\n O 0.807881 0.979375 0.413943\n C -0.365564 0.952080 -0.340622\n H -1.565239 0.858305 1.500956\n H -2.518261 1.284194 -0.002189\n H -1.554986 -0.737866 -1.174437\n H -0.553713 -2.385038 0.330189\n H -0.300067 -1.153560 1.573647\n H 2.010719 0.134735 -1.029248\n H 2.546861 0.027722 0.680885\n H -0.332396 1.528315 -1.262258"
  },
  {
    "path": "test/qm7/3127.xyz",
    "content": "15\ncharge = 0\n C 1.901408 0.072957 -0.626537\n C 1.669640 -0.149382 0.851447\n C 0.527032 0.064354 -0.089097\n C -0.408318 1.252871 -0.014530\n O -1.683400 0.663028 0.189057\n C -1.483272 -0.725344 0.294136\n O -0.306312 -1.016336 -0.403861\n H 2.199406 -0.784117 -1.217415\n H 2.318670 1.019160 -0.950133\n H 1.930341 0.646158 1.539728\n H 1.815895 -1.154707 1.226394\n H -0.429686 1.819922 -0.950808\n H -0.158582 1.927759 0.810230\n H -2.316610 -1.252751 -0.172985\n H -1.383721 -1.014181 1.353375"
  },
  {
    "path": "test/qm7/3128.xyz",
    "content": "15\ncharge = 0\n C -1.786442 0.641617 0.276185\n O -1.719108 -0.677907 -0.338683\n C -0.327308 -0.689610 0.045299\n C 0.972572 -1.034187 -0.630089\n O 1.821629 -0.046210 -0.000530\n C 1.066749 1.046405 0.600326\n C -0.284498 0.805592 -0.007684\n H -2.047706 0.560531 1.337416\n H -2.481648 1.299071 -0.246023\n H -0.271945 -1.046399 1.085636\n H 0.940699 -0.892674 -1.716050\n H 1.389897 -2.014597 -0.394996\n H 1.556451 1.977355 0.310626\n H 1.086672 0.947419 1.690605\n H -0.224103 1.078503 -1.066338"
  },
  {
    "path": "test/qm7/3129.xyz",
    "content": "15\ncharge = 0\n C 0.811294 -1.117169 0.908795\n C 1.105118 -0.373384 -0.348188\n C 0.866372 1.106336 -0.470488\n O -0.303207 1.566618 0.195973\n C -1.416103 0.809778 0.022161\n C -1.397944 -0.497742 -0.224718\n C -0.121749 -1.234187 -0.280169\n H 0.438334 -0.560151 1.759931\n H 1.436365 -1.967707 1.152482\n H 1.931816 -0.729220 -0.955173\n H 0.783251 1.361607 -1.535686\n H 1.687339 1.685472 -0.042743\n H -2.325025 1.387373 0.143659\n H -2.336691 -1.025314 -0.333443\n H -0.117252 -2.174910 -0.817674"
  },
  {
    "path": "test/qm7/3130.xyz",
    "content": "13\ncharge = 0\n C 0.677494 -1.232523 0.506977\n O -0.621130 -1.530272 0.006943\n C -1.535655 -0.548030 -0.050421\n C -1.281641 0.758711 0.012617\n C 0.107999 1.215354 0.128171\n O 1.014847 0.787601 -0.915218\n C 1.120050 0.192924 0.356656\n H 1.357931 -1.909568 -0.015065\n H 0.703774 -1.479090 1.576582\n H -2.532109 -0.951343 -0.190694\n H -2.094044 1.465912 -0.079854\n H 0.290560 2.229010 0.471271\n H 2.024114 0.433784 0.916926"
  },
  {
    "path": "test/qm7/3131.xyz",
    "content": "15\ncharge = 0\n C 1.050371 1.121123 -0.437997\n O -0.139820 1.604887 0.163165\n C -1.271841 0.890541 -0.011352\n C -1.444927 -0.422217 -0.144493\n C -0.488578 -1.564312 -0.028250\n C 0.950294 -1.295254 0.261643\n C 1.611065 -0.155317 0.108742\n H 1.772244 1.927804 -0.305155\n H 0.868647 1.012675 -1.516247\n H -2.137209 1.546806 -0.026815\n H -2.479147 -0.716242 -0.296494\n H -0.542595 -2.188304 -0.934284\n H -0.871205 -2.225077 0.761476\n H 1.507565 -2.155466 0.625039\n H 2.669556 -0.138557 0.352722"
  },
  {
    "path": "test/qm7/3132.xyz",
    "content": "15\ncharge = 0\n C -0.462808 1.453377 -0.422139\n O -1.304032 0.567386 0.255641\n C -1.303618 -0.758751 -0.234621\n C -0.224348 -1.608957 0.354465\n C 1.051318 -1.227668 0.449936\n C 1.621329 0.019130 -0.034938\n C 0.992274 1.126868 -0.442980\n H -0.592124 2.415186 0.087890\n H -0.807774 1.611945 -1.459130\n H -1.221111 -0.754281 -1.332802\n H -2.283275 -1.173375 0.013787\n H -0.512124 -2.584927 0.733469\n H 1.757803 -1.922091 0.895558\n H 2.706405 0.031290 -0.094269\n H 1.607473 1.939079 -0.825566"
  },
  {
    "path": "test/qm7/3133.xyz",
    "content": "13\ncharge = 0\n C -1.301524 0.637841 0.225243\n O -1.403728 -0.745532 0.017626\n C -0.350649 -1.494737 0.421860\n C 0.925826 -1.100693 0.482276\n C 1.489843 0.161701 0.048580\n C 0.853281 1.199926 -0.503859\n O -0.482981 1.315355 -0.690308\n H -0.933997 0.822052 1.239510\n H -2.303214 1.035381 0.079711\n H -0.655630 -2.493050 0.712344\n H 1.621854 -1.839174 0.862585\n H 2.564396 0.270418 0.137798\n H 1.385413 2.075203 -0.857056"
  },
  {
    "path": "test/qm7/3134.xyz",
    "content": "15\ncharge = 0\n C 1.593998 -0.164335 -0.057313\n O 0.750090 -1.158382 0.429697\n C -0.344008 -1.460203 -0.413502\n C -1.501214 -0.530493 -0.199009\n C -1.383703 0.731406 0.193896\n C -0.076336 1.446234 0.363820\n O 0.918387 0.962216 -0.516448\n H 2.178411 -0.513252 -0.918960\n H 2.261131 0.074867 0.781473\n H -0.647018 -2.479505 -0.160549\n H -0.031623 -1.465979 -1.468309\n H -2.491658 -0.951719 -0.346850\n H -2.280051 1.317374 0.377102\n H 0.269409 1.395586 1.407038\n H -0.207226 2.503186 0.117924"
  },
  {
    "path": "test/qm7/3135.xyz",
    "content": "13\ncharge = 0\n C 1.075270 1.172151 -0.354788\n O -0.189519 1.590419 0.129045\n C -1.260659 0.805546 -0.093193\n C -1.390868 -0.520206 -0.137874\n O -0.490967 -1.524778 0.036084\n C 0.835501 -1.316992 0.147256\n C 1.535102 -0.194746 0.015537\n H 1.779899 1.908659 0.035163\n H 1.068983 1.276548 -1.447951\n H -2.169525 1.381028 -0.231961\n H -2.376875 -0.925546 -0.318081\n H 1.329904 -2.253711 0.374467\n H 2.605845 -0.305473 0.147096"
  },
  {
    "path": "test/qm7/3136.xyz",
    "content": "17\ncharge = 0\n C 1.504369 -0.208238 -0.358337\n C 2.913464 0.003182 0.091606\n C 3.715172 -1.049768 0.787708\n C 4.132977 -0.548189 -0.574287\n C 5.148006 0.578375 -0.610440\n C 4.296094 1.799459 -0.257413\n O 3.201264 1.317051 0.507823\n H 1.353453 -1.241004 -0.679082\n H 1.259885 0.453401 -1.193298\n H 0.806629 -0.000220 0.456854\n H 3.303478 -2.050900 0.848947\n H 4.303594 -0.737351 1.642883\n H 4.049457 -1.219612 -1.420158\n H 5.606747 0.679251 -1.595954\n H 5.950805 0.423538 0.115746\n H 3.926256 2.287065 -1.170467\n H 4.821551 2.545881 0.341370"
  },
  {
    "path": "test/qm7/3137.xyz",
    "content": "15\ncharge = 0\n C 1.367948 0.213386 0.469003\n C 2.709045 -0.011455 -0.143048\n C 3.461168 1.048477 -0.873016\n C 4.046977 0.452051 0.392393\n C 4.912521 -0.727958 0.176161\n C 4.184108 -1.669063 -0.422528\n O 2.879423 -1.338662 -0.612299\n H 1.291458 1.234895 0.844566\n H 1.198857 -0.476559 1.298696\n H 0.577981 0.063049 -0.271319\n H 3.050371 2.048558 -0.804979\n H 3.942605 0.800791 -1.811400\n H 4.143788 1.067318 1.279382\n H 5.953831 -0.811331 0.446482\n H 4.463121 -2.650588 -0.778005"
  },
  {
    "path": "test/qm7/3138.xyz",
    "content": "15\ncharge = 0\n C 1.333434 -0.210016 -0.302731\n C 2.779380 -0.019749 0.012289\n C 3.659332 -1.091560 0.593144\n C 3.939416 -0.524189 -0.771427\n O 4.885677 0.510848 -0.811265\n C 4.152462 1.671602 -0.500888\n O 3.145245 1.288826 0.401872\n H 1.147711 -1.228465 -0.649139\n H 1.010568 0.485609 -1.080887\n H 0.722842 -0.038170 0.587167\n H 3.260844 -2.098640 0.645747\n H 4.334684 -0.801692 1.387864\n H 3.857156 -1.120581 -1.673007\n H 3.704809 2.092265 -1.416094\n H 4.810609 2.398723 -0.023244"
  },
  {
    "path": "test/qm7/3139.xyz",
    "content": "17\ncharge = 0\n C 1.454144 0.357208 -0.108777\n C 2.801170 -0.280548 -0.008714\n C 2.942882 -1.783783 0.062673\n C 4.450164 -2.033548 -0.066540\n C 4.988629 -0.855982 -0.892940\n C 4.035367 0.263269 -0.574081\n O 3.756727 0.390654 0.818927\n H 0.907521 -0.024725 -0.974758\n H 1.546770 1.440064 -0.201323\n H 0.860776 0.141343 0.784170\n H 2.391187 -2.224478 -0.775153\n H 2.524004 -2.197543 0.984125\n H 4.678344 -3.000303 -0.518169\n H 4.906760 -2.018931 0.923304\n H 4.940409 -1.062563 -1.967958\n H 6.026192 -0.611634 -0.651679\n H 4.058765 1.197599 -1.129117"
  },
  {
    "path": "test/qm7/3140.xyz",
    "content": "15\ncharge = 0\n C 1.335652 0.351692 -0.270182\n C 2.614788 -0.296878 0.148297\n C 2.813128 -1.795867 -0.008199\n C 4.304294 -1.947775 -0.123239\n C 4.930475 -0.772970 -0.107449\n C 3.945818 0.320877 0.085339\n O 3.228784 0.216407 1.325342\n H 0.501688 -0.018447 0.332939\n H 1.115655 0.135539 -1.318542\n H 1.395136 1.432913 -0.139822\n H 2.298218 -2.174981 -0.898490\n H 2.406885 -2.339020 0.851739\n H 4.790931 -2.914398 -0.181009\n H 5.999933 -0.621174 -0.177474\n H 4.120915 1.334780 -0.260248"
  },
  {
    "path": "test/qm7/3141.xyz",
    "content": "17\ncharge = 0\n C 1.140083 -0.176773 0.034364\n C 2.610273 0.060457 -0.066503\n C 3.519665 -0.572834 -1.133714\n C 4.505507 -0.371367 0.017918\n C 4.658975 1.149337 0.103829\n C 3.152756 1.495355 0.037648\n O 3.417070 -0.621092 0.944428\n H 0.619370 0.329884 -0.782070\n H 0.755540 0.216708 0.978765\n H 0.912546 -1.242923 -0.015331\n H 3.682437 -0.047074 -2.077031\n H 3.281877 -1.624653 -1.289722\n H 5.378937 -1.002104 0.176241\n H 5.241969 1.563363 -0.721513\n H 5.121906 1.449608 1.044293\n H 2.880359 2.110477 -0.822658\n H 2.789321 1.982031 0.944056"
  },
  {
    "path": "test/qm7/3142.xyz",
    "content": "17\ncharge = 0\n C 1.069359 -0.033973 -0.170013\n C 2.559712 0.013897 -0.102357\n C 3.514041 -0.437983 -1.226507\n C 4.546067 -0.297948 -0.082395\n C 3.432156 -0.826500 0.852224\n C 4.434133 1.193733 0.191993\n O 3.009225 1.352990 0.165628\n H 0.726738 -1.050075 -0.373417\n H 0.703541 0.622881 -0.962526\n H 0.635064 0.297995 0.775788\n H 3.606045 0.217878 -2.094855\n H 3.358206 -1.474257 -1.526774\n H 5.542230 -0.734762 -0.124795\n H 3.448562 -0.529320 1.902967\n H 3.268686 -1.899000 0.745781\n H 4.897187 1.814206 -0.582085\n H 4.828147 1.486639 1.170542"
  },
  {
    "path": "test/qm7/3143.xyz",
    "content": "15\ncharge = 0\n C 1.081240 0.142539 -0.491471\n C 2.227348 0.018541 0.456844\n C 2.607165 -1.275330 1.229084\n C 3.949251 -0.516961 1.157507\n O 3.553213 -0.052110 -0.161064\n C 3.652465 0.710160 2.023421\n C 2.470423 1.079597 1.542564\n H 1.072343 -0.688394 -1.198402\n H 1.153067 1.075849 -1.054641\n H 0.136025 0.144417 0.056523\n H 2.587829 -2.158611 0.587453\n H 2.156070 -1.456033 2.204911\n H 4.924237 -0.997589 1.198664\n H 4.263102 1.130208 2.809028\n H 1.817729 1.897508 1.812589"
  },
  {
    "path": "test/qm7/3144.xyz",
    "content": "17\ncharge = 0\n C 1.367790 -0.145195 -0.302224\n C 2.793523 0.171315 0.041630\n C 3.694797 -0.903877 0.596842\n C 3.956663 -0.321469 -0.756315\n O 4.946435 0.663714 -0.816236\n C 4.331369 1.910376 -0.518109\n C 3.169300 1.598907 0.424995\n H 1.271992 -1.165228 -0.681927\n H 0.984132 0.534571 -1.069036\n H 0.721206 -0.059142 0.576311\n H 3.294532 -1.910643 0.648588\n H 4.393016 -0.640912 1.383177\n H 3.846689 -0.918024 -1.656453\n H 3.961054 2.371667 -1.444429\n H 5.090849 2.565006 -0.086568\n H 2.331397 2.282434 0.270000\n H 3.470066 1.671320 1.473644"
  },
  {
    "path": "test/qm7/3145.xyz",
    "content": "17\ncharge = 0\n C 1.440259 -0.216441 -0.456063\n C 2.839687 0.001089 0.033363\n C 3.643796 -1.113957 0.629313\n C 4.064407 -0.505212 -0.674849\n C 5.084739 0.598169 -0.576568\n O 4.645356 1.424014 0.488114\n C 3.232516 1.376738 0.522687\n H 1.318289 -1.222944 -0.862208\n H 1.180022 0.497168 -1.243759\n H 0.713768 -0.098669 0.353772\n H 3.206809 -2.104821 0.595249\n H 4.250069 -0.907603 1.505187\n H 3.988901 -1.079343 -1.590427\n H 5.127040 1.160493 -1.521563\n H 6.094761 0.260383 -0.328944\n H 2.793174 2.139970 -0.139719\n H 2.921888 1.591057 1.549525"
  },
  {
    "path": "test/qm7/3146.xyz",
    "content": "17\ncharge = 0\n C 1.006333 -0.100523 -0.043474\n C 2.491655 0.081290 0.056497\n C 3.506510 -0.519688 -0.956461\n C 4.480967 -0.171562 0.176169\n C 3.371850 -0.580175 1.154179\n O 4.446030 1.256758 0.214874\n C 3.036681 1.505052 0.132071\n H 0.739096 -1.158838 -0.090861\n H 0.610139 0.384931 -0.940378\n H 0.497703 0.334407 0.822092\n H 3.648394 -0.013406 -1.913655\n H 3.366984 -1.592763 -1.092184\n H 5.509644 -0.520213 0.231808\n H 3.220125 -1.658729 1.209660\n H 3.389198 -0.129832 2.148947\n H 2.807996 2.098012 -0.760321\n H 2.694375 2.046978 1.020555"
  },
  {
    "path": "test/qm7/3147.xyz",
    "content": "15\ncharge = 0\n C 1.405597 0.135050 -0.206765\n C 2.806110 -0.245445 0.140531\n C 3.135490 -1.623411 0.657798\n O 4.540354 -1.753676 0.577751\n C 5.046611 -0.858432 -0.395098\n C 4.021480 0.230219 -0.510410\n O 3.626189 0.749369 0.752333\n H 0.987785 -0.552483 -0.946026\n H 1.376192 1.146964 -0.611656\n H 0.767816 0.105342 0.680715\n H 2.625207 -2.376711 0.038579\n H 2.841536 -1.769427 1.701133\n H 5.173666 -1.349712 -1.371828\n H 6.021805 -0.504798 -0.050287\n H 4.024662 0.924661 -1.345470"
  },
  {
    "path": "test/qm7/3148.xyz",
    "content": "17\ncharge = 0\n C 1.131559 -0.067704 0.047183\n C 2.639550 -0.063483 -0.018141\n C 3.267965 -1.036047 -1.032903\n C 4.773449 -0.839597 -0.840423\n C 4.768521 0.711730 -0.853930\n C 3.261831 0.895233 -1.049721\n O 2.970554 -0.080437 -2.085775\n H 0.765442 -0.945974 0.585704\n H 0.702561 -0.077799 -0.956204\n H 0.759842 0.817464 0.570357\n H 3.090321 -0.053365 0.979335\n H 2.879479 -2.038028 -1.215943\n H 5.340071 -1.267272 -1.667868\n H 5.140302 -1.268029 0.094518\n H 5.332468 1.128526 -1.688722\n H 5.132587 1.158696 0.073394\n H 2.866999 1.891386 -1.250162"
  },
  {
    "path": "test/qm7/3149.xyz",
    "content": "17\ncharge = 0\n C 0.705630 0.107057 -0.101121\n C 2.181579 0.074994 0.166591\n C 3.114291 -0.942606 -0.454412\n C 2.643095 -1.699215 -1.682705\n C 2.790227 -0.661974 -2.799211\n O 2.716543 0.615313 -2.176637\n C 3.185046 0.493605 -0.865903\n H 0.187440 -0.701446 0.421963\n H 0.488366 0.021714 -1.166478\n H 0.278222 1.053385 0.239509\n H 2.459208 0.344003 1.182317\n H 3.880158 -1.385351 0.169662\n H 1.609755 -2.042142 -1.584762\n H 3.264595 -2.577443 -1.866144\n H 2.001307 -0.711847 -3.552883\n H 3.759946 -0.770864 -3.303924\n H 4.012704 1.149718 -0.617673"
  },
  {
    "path": "test/qm7/3150.xyz",
    "content": "17\ncharge = 0\n C 0.977027 0.064554 -0.002137\n C 2.482582 0.075662 -0.131827\n C 3.124235 1.117747 -1.096767\n C 2.807932 0.129570 -2.248053\n C 3.153722 -0.878545 -1.143435\n O 4.546186 -0.646371 -0.919894\n C 4.593480 0.791971 -0.877240\n H 0.637687 0.919067 0.589577\n H 0.642318 -0.840849 0.511542\n H 0.461663 0.106846 -0.963074\n H 2.944945 0.032499 0.859688\n H 2.831754 2.167223 -1.115162\n H 3.456796 0.137241 -3.125556\n H 1.761496 0.128815 -2.543275\n H 2.959994 -1.948399 -1.200079\n H 5.249633 1.168526 -1.668287\n H 4.971752 1.125252 0.094378"
  },
  {
    "path": "test/qm7/3151.xyz",
    "content": "17\ncharge = 0\n C 0.676104 0.085787 0.040031\n C 2.179327 0.105879 0.105317\n C 3.068352 -0.860210 -0.624599\n C 2.498803 -1.590104 -1.812508\n O 1.889990 -0.610881 -2.636741\n C 2.494274 0.648627 -2.397223\n C 3.065409 0.595007 -1.004675\n H 0.270930 -0.640542 0.749953\n H 0.311558 -0.174562 -0.953950\n H 0.267482 1.064966 0.304503\n H 2.562687 0.363588 1.089055\n H 3.908055 -1.307001 -0.106211\n H 1.727542 -2.325137 -1.562014\n H 3.305117 -2.110452 -2.349466\n H 1.719988 1.409348 -2.537392\n H 3.299142 0.842993 -3.120850\n H 3.902902 1.241405 -0.771810"
  },
  {
    "path": "test/qm7/3152.xyz",
    "content": "15\ncharge = 0\n C 0.917401 0.001289 -0.141622\n C 2.390535 0.196934 0.097078\n C 3.493576 -0.682815 -0.560543\n O 4.414696 0.417190 -0.321597\n C 3.260399 1.224282 -0.684598\n C 3.042243 0.802555 -2.138239\n C 3.203320 -0.514862 -2.052542\n H 0.562479 -0.897698 0.369550\n H 0.686921 -0.095986 -1.203807\n H 0.349214 0.846532 0.256088\n H 2.612156 0.293403 1.163534\n H 3.817131 -1.645618 -0.168666\n H 3.337337 2.278500 -0.423925\n H 2.816240 1.433962 -2.984685\n H 3.148653 -1.284777 -2.807834"
  },
  {
    "path": "test/qm7/3153.xyz",
    "content": "15\ncharge = 0\n C 0.884643 -0.020284 -0.358998\n C 2.212263 -0.005093 0.336913\n C 3.402654 0.729321 -0.182056\n O 3.414593 1.118574 -1.537756\n C 3.438686 -0.021744 -2.279377\n C 3.481437 -1.144468 -1.564478\n C 3.431061 -0.785837 -0.130474\n H 0.333004 0.901235 -0.156457\n H 0.277212 -0.861184 -0.014295\n H 0.996261 -0.110298 -1.440011\n H 2.150430 0.047106 1.420139\n H 3.983325 1.394372 0.444270\n H 3.415495 0.130402 -3.349082\n H 3.540414 -2.144140 -1.966116\n H 4.008942 -1.343551 0.596879"
  },
  {
    "path": "test/qm7/3154.xyz",
    "content": "15\ncharge = 0\n C 0.900190 -0.068021 -0.128958\n C 2.377508 -0.002177 0.115253\n C 3.349468 -0.948680 -0.540156\n O 2.876402 -1.647963 -1.661142\n C 3.056924 -0.767963 -2.744414\n O 2.874329 0.535304 -2.245760\n C 3.348734 0.490983 -0.925864\n H 0.433706 -0.809511 0.523707\n H 0.683441 -0.343564 -1.160162\n H 0.433165 0.899956 0.066794\n H 2.668335 0.268649 1.127444\n H 4.141795 -1.439923 0.012277\n H 2.301944 -0.972324 -3.505648\n H 4.071587 -0.878100 -3.159514\n H 4.140671 1.193314 -0.693748"
  },
  {
    "path": "test/qm7/3155.xyz",
    "content": "17\ncharge = 0\n C 0.981235 0.323804 -0.248046\n C 2.480406 0.287816 -0.166887\n C 3.256493 -0.783510 -0.871703\n C 3.310914 0.636185 -1.360462\n C 4.570984 1.415633 -1.222398\n C 4.653978 2.644226 -0.437247\n O 5.187780 1.424939 0.055554\n H 0.528939 -0.334437 0.498785\n H 0.634255 -0.005023 -1.231546\n H 0.595153 1.333280 -0.080569\n H 2.905924 0.594907 0.783639\n H 2.708137 -1.505652 -1.465552\n H 4.138812 -1.171972 -0.377339\n H 2.769861 0.846940 -2.279130\n H 5.279189 1.299239 -2.043311\n H 3.763790 2.998837 0.076889\n H 5.389839 3.403806 -0.689487"
  },
  {
    "path": "test/qm7/3157.xyz",
    "content": "19\ncharge = 0\n C 0.831566 0.137636 -0.286834\n C 2.315136 0.100851 -0.051618\n C 3.150784 -0.965162 -0.690354\n C 3.281813 0.455837 -1.150901\n C 4.537711 1.236595 -0.868090\n C 4.326097 2.739507 -0.923117\n O 3.417639 3.206190 0.051170\n H 0.306388 -0.548086 0.383715\n H 0.593609 -0.155665 -1.312776\n H 0.416956 1.137751 -0.125259\n H 2.628339 0.393101 0.947157\n H 2.651224 -1.669742 -1.345130\n H 3.972048 -1.385141 -0.121196\n H 2.823170 0.674398 -2.113516\n H 5.312178 0.966873 -1.596175\n H 4.922568 0.964636 0.121137\n H 3.994274 3.027676 -1.932413\n H 5.267721 3.259826 -0.732232\n H 2.612488 2.688120 -0.034959"
  },
  {
    "path": "test/qm7/3158.xyz",
    "content": "19\ncharge = 0\n C 0.793573 -0.497963 -0.924068\n C 1.743117 0.585209 -0.494953\n C 3.178736 0.291306 -0.158268\n C 2.848593 1.108862 -1.369699\n C 3.080747 0.525876 -2.738573\n C 3.166222 2.590980 -1.335214\n O 2.987859 3.215391 -0.084340\n H 0.346001 -0.982892 -0.052141\n H 1.294778 -1.275012 -1.503589\n H -0.021456 -0.101064 -1.536490\n H 1.284543 1.326284 0.154986\n H 3.533520 -0.721098 -0.319077\n H 3.610723 0.803304 0.693057\n H 2.922323 -0.552453 -2.759286\n H 4.110388 0.709080 -3.061877\n H 2.415372 0.975524 -3.482786\n H 2.580343 3.102102 -2.113761\n H 4.222586 2.728904 -1.587890\n H 2.047323 3.330071 0.067768"
  },
  {
    "path": "test/qm7/3159.xyz",
    "content": "17\ncharge = 0\n C 0.866198 0.185352 -0.189539\n C 2.350759 0.125677 0.026123\n C 3.218095 -0.710721 -0.839083\n C 3.265821 0.792876 -0.981006\n C 4.438434 1.589279 -0.548949\n C 5.354815 1.030201 0.512037\n O 4.668713 2.661941 -1.059586\n H 0.362371 -0.625800 0.343043\n H 0.621897 0.089563 -1.250273\n H 0.450995 1.131470 0.165996\n H 2.663012 0.214190 1.061777\n H 2.755117 -1.255358 -1.653391\n H 4.074848 -1.203907 -0.397313\n H 2.775209 1.222442 -1.846989\n H 4.829205 0.465492 1.283896\n H 5.914696 1.847614 0.962956\n H 6.066186 0.348388 0.035691"
  },
  {
    "path": "test/qm7/3160.xyz",
    "content": "17\ncharge = 0\n C 0.851649 0.318236 -0.589163\n C 2.280155 0.196405 -0.144132\n C 3.123181 -0.961374 -0.589759\n C 3.396787 0.417507 -1.115534\n C 4.636887 1.146125 -0.698679\n C 4.579091 2.636822 -0.868248\n O 3.652919 3.244962 -1.328692\n H 0.182840 -0.256042 0.057897\n H 0.729913 -0.057605 -1.608529\n H 0.523679 1.360696 -0.578857\n H 2.472538 0.547843 0.866283\n H 2.674724 -1.682362 -1.263350\n H 3.830208 -1.387416 0.113167\n H 3.087541 0.611707 -2.137475\n H 5.521051 0.803058 -1.256499\n H 4.881966 0.948916 0.353893\n H 5.495391 3.174633 -0.535434"
  },
  {
    "path": "test/qm7/3161.xyz",
    "content": "15\ncharge = 0\n C 1.002267 -0.027919 -0.156001\n C 2.500563 -0.061542 -0.073594\n C 3.302373 -0.852369 -1.038172\n C 3.307917 0.656600 -1.133410\n C 4.507382 1.428862 -0.772466\n O 5.223246 0.865419 0.224215\n O 4.840920 2.462641 -1.290178\n H 0.564983 -0.868280 0.389571\n H 0.665021 -0.094006 -1.193572\n H 0.600740 0.895110 0.269227\n H 2.916985 0.007871 0.925358\n H 2.781240 -1.376022 -1.830783\n H 4.211538 -1.323868 -0.689653\n H 2.757799 1.108819 -1.948183\n H 5.973427 1.455003 0.378920"
  },
  {
    "path": "test/qm7/3162.xyz",
    "content": "17\ncharge = 0\n C 0.760834 0.166508 -0.147178\n C 2.246490 -0.037369 -0.069824\n C 2.969292 -0.833229 -1.124914\n C 3.161283 0.636947 -1.042821\n O 4.420223 1.068309 -0.620523\n C 4.427583 2.237457 0.062554\n C 5.547865 2.867275 0.385915\n H 0.221915 -0.698375 0.248877\n H 0.439162 0.306615 -1.182571\n H 0.447108 1.046385 0.421051\n H 2.657995 -0.137654 0.929824\n H 2.399135 -1.227973 -1.957493\n H 3.805187 -1.444207 -0.808599\n H 2.717147 1.262344 -1.814772\n H 3.446095 2.616388 0.339884\n H 6.517909 2.478541 0.102852\n H 5.498269 3.787346 0.950360"
  },
  {
    "path": "test/qm7/3163.xyz",
    "content": "17\ncharge = 0\n C 1.028572 0.244188 -0.086244\n C 2.527340 0.160227 -0.086003\n C 3.242804 -0.741825 -1.062467\n C 3.340081 0.745299 -1.192904\n O 2.617462 1.382748 -2.213728\n C 4.631352 1.447827 -0.888675\n O 4.425771 2.794341 -0.535728\n H 0.593187 -0.590177 0.469688\n H 0.635995 0.221887 -1.103517\n H 0.689536 1.172830 0.379482\n H 2.988408 0.243291 0.893725\n H 2.622198 -1.252531 -1.790521\n H 4.114798 -1.296623 -0.735553\n H 3.007726 1.133341 -3.056971\n H 5.299198 1.371284 -1.763290\n H 5.135676 0.963457 -0.048816\n H 3.773297 3.140936 -1.153976"
  },
  {
    "path": "test/qm7/3164.xyz",
    "content": "15\ncharge = 0\n C 0.773901 -0.247587 -0.369446\n C 2.254681 -0.212546 -0.122776\n C 3.215118 -0.912655 -1.050362\n C 3.145582 0.575806 -1.008354\n O 4.196226 1.267950 -0.365467\n C 5.087611 1.857685 -1.164539\n O 5.069392 1.866449 -2.359192\n H 0.331708 -1.164791 0.027749\n H 0.553887 -0.212125 -1.439469\n H 0.272434 0.601010 0.102893\n H 2.556367 -0.215648 0.920061\n H 2.824091 -1.409447 -1.930404\n H 4.088429 -1.376958 -0.610030\n H 2.735938 1.109417 -1.856862\n H 5.848435 2.352538 -0.543194"
  },
  {
    "path": "test/qm7/3165.xyz",
    "content": "17\ncharge = 0\n C 0.967133 -0.038159 -0.091692\n C 2.481498 -0.065745 -0.077012\n C 3.098303 -1.201964 0.785759\n C 3.871279 -0.317290 1.765401\n C 4.577622 0.696205 0.858015\n C 3.110014 1.103124 0.699495\n O 2.893609 0.711111 2.082374\n H 0.559361 -0.954028 -0.527189\n H 0.590586 0.805065 -0.677658\n H 0.580478 0.052893 0.926112\n H 2.865565 -0.089695 -1.101528\n H 3.743975 -1.879899 0.223799\n H 2.335051 -1.790096 1.298930\n H 4.339064 -0.771623 2.637887\n H 5.127944 0.337412 -0.014181\n H 5.147307 1.428841 1.427612\n H 2.786212 2.117648 0.467067"
  },
  {
    "path": "test/qm7/3166.xyz",
    "content": "15\ncharge = 0\n C 1.030495 0.085410 0.050958\n C 2.351929 0.048979 0.043564\n C 3.320111 -1.119417 0.083830\n C 4.600618 -0.274097 0.016076\n C 4.315910 0.738123 -1.098843\n C 3.330820 1.191955 -0.007279\n O 4.316558 0.772592 0.984097\n H 0.433779 -0.819347 0.088849\n H 0.495488 1.028544 0.022672\n H 3.205550 -1.810980 -0.754435\n H 3.262473 -1.679976 1.018776\n H 5.563371 -0.762962 0.153462\n H 3.923406 0.387111 -2.054826\n H 5.131824 1.448792 -1.223626\n H 2.970976 2.212673 0.104395"
  },
  {
    "path": "test/qm7/3167.xyz",
    "content": "15\ncharge = 0\n C 1.065560 0.057338 0.076396\n C 2.526196 -0.171732 0.111349\n C 3.292151 -1.222239 -0.180666\n C 4.687357 -0.676070 0.118295\n C 4.642199 0.699467 -0.586064\n C 3.596363 0.844207 0.542819\n O 4.467335 0.030156 1.376365\n H 0.530849 -0.827109 -0.273137\n H 0.811364 0.892730 -0.584846\n H 0.685646 0.317141 1.070140\n H 3.030489 -2.210784 -0.529471\n H 5.551718 -1.337141 0.111118\n H 4.307269 0.744527 -1.622551\n H 5.537376 1.297526 -0.406847\n H 3.297329 1.794784 0.983111"
  },
  {
    "path": "test/qm7/3168.xyz",
    "content": "17\ncharge = 0\n C 1.081612 0.073404 0.362968\n C 2.509973 -0.029405 -0.133494\n C 2.893538 -1.453066 -0.569819\n C 2.669104 -1.433568 -2.069784\n C 3.711859 -0.744027 -2.911682\n C 2.513180 0.005920 -2.432973\n O 2.695024 0.790645 -1.292118\n H 0.952518 -0.488524 1.291954\n H 0.387544 -0.328892 -0.380378\n H 0.818869 1.116171 0.549729\n H 3.193994 0.358169 0.626565\n H 2.265586 -2.200220 -0.080519\n H 3.933211 -1.680048 -0.319629\n H 2.055254 -2.198764 -2.526994\n H 3.763779 -1.007239 -3.961737\n H 4.659904 -0.498420 -2.446730\n H 1.763638 0.370245 -3.126759"
  },
  {
    "path": "test/qm7/3169.xyz",
    "content": "15\ncharge = 0\n C 1.380550 0.156074 0.655608\n C 2.340882 -0.104093 -0.222114\n C 3.071281 -1.406436 -0.450218\n C 4.277307 -0.995981 -1.256935\n C 5.126355 0.113002 -0.688486\n C 4.021244 0.421474 -1.641847\n O 2.807880 0.849926 -1.080137\n H 1.012695 -0.628141 1.302123\n H 0.939172 1.141093 0.725994\n H 2.446396 -2.090344 -1.033291\n H 3.312204 -1.898870 0.493750\n H 4.719438 -1.699944 -1.949382\n H 6.142938 0.198909 -1.051681\n H 4.981439 0.392591 0.349461\n H 4.198808 0.841042 -2.622434"
  },
  {
    "path": "test/qm7/3170.xyz",
    "content": "15\ncharge = 0\n C 1.083000 -0.030389 -0.322835\n C 2.509289 0.155648 0.018489\n C 3.254324 1.256778 0.153124\n C 4.651068 0.861661 0.439695\n C 5.304657 0.013646 -0.630358\n C 4.546917 -0.642782 0.471471\n O 3.206097 -1.000722 0.241985\n H 0.585332 0.934488 -0.412968\n H 0.579758 -0.619857 0.448534\n H 0.975332 -0.570177 -1.267671\n H 2.894088 2.269311 0.053636\n H 5.266727 1.429253 1.127150\n H 6.381292 -0.098736 -0.590662\n H 4.871405 0.034105 -1.623032\n H 5.038312 -1.290416 1.185112"
  },
  {
    "path": "test/qm7/3171.xyz",
    "content": "17\ncharge = 0\n C 1.228904 0.140393 0.830297\n C 2.375849 -0.104939 -0.130630\n C 2.396578 -1.519590 -0.736100\n C 3.106125 -1.352720 -2.051475\n O 4.296291 -0.574250 -1.966416\n C 3.102887 0.060746 -2.416208\n C 2.391173 0.840193 -1.345022\n H 1.263650 -0.552453 1.675215\n H 0.263625 0.009487 0.331561\n H 1.259737 1.155699 1.234440\n H 3.318610 0.035145 0.403877\n H 1.377623 -1.876123 -0.931085\n H 2.878534 -2.247238 -0.077709\n H 3.125949 -2.150676 -2.788134\n H 3.120101 0.402707 -3.447013\n H 1.370913 1.053485 -1.687046\n H 2.869270 1.797623 -1.121452"
  },
  {
    "path": "test/qm7/3172.xyz",
    "content": "15\ncharge = 0\n C 1.219839 0.017377 0.979436\n C 2.230429 -0.005253 0.123954\n C 2.907982 -1.249595 -0.404523\n C 4.269669 -0.768073 -0.828814\n O 4.944141 -0.024688 0.178718\n C 4.280650 0.692893 -0.854487\n C 2.926466 1.209432 -0.447734\n H 0.781144 -0.897469 1.362556\n H 0.795043 0.951606 1.330064\n H 2.377630 -1.642200 -1.281317\n H 2.951176 -2.047701 0.340132\n H 4.905385 -1.373696 -1.467505\n H 4.925228 1.266081 -1.513893\n H 2.401842 1.578918 -1.337920\n H 2.981845 2.032468 0.268433"
  },
  {
    "path": "test/qm7/3173.xyz",
    "content": "15\ncharge = 0\n C 0.958100 0.018338 -0.034199\n C 2.439239 0.050698 0.072211\n C 3.226248 1.128316 0.122641\n C 4.655433 0.733816 0.106639\n O 5.033466 0.018714 -1.080888\n C 4.685959 -0.729904 0.071700\n C 3.256925 -1.220103 0.089985\n H 0.530635 1.021010 0.008827\n H 0.518596 -0.580969 0.770109\n H 0.645672 -0.444653 -0.976177\n H 2.882561 2.155501 0.121336\n H 5.438863 1.344464 0.542142\n H 5.486956 -1.321814 0.503614\n H 3.051345 -1.812732 0.989250\n H 3.035903 -1.859503 -0.771669"
  },
  {
    "path": "test/qm7/3174.xyz",
    "content": "19\ncharge = 0\n C 0.896122 -0.062163 -0.026441\n C 2.404894 -0.024729 -0.006725\n C 3.124321 1.076591 0.798211\n C 4.186967 0.038190 1.201808\n C 3.183637 -1.069816 0.824283\n C 3.708199 -2.310362 0.147356\n O 2.685315 -3.169427 -0.318717\n H 0.483881 0.807635 -0.546292\n H 0.493352 -0.060230 0.991330\n H 0.532359 -0.959572 -0.533015\n H 2.792317 -0.040425 -1.032201\n H 2.524046 1.386710 1.658362\n H 3.455370 1.969889 0.265734\n H 4.567131 0.060327 2.224065\n H 5.037557 0.046394 0.514167\n H 2.590618 -1.351098 1.705603\n H 4.394995 -2.844562 0.821403\n H 4.283162 -2.029371 -0.740222\n H 2.162969 -3.450682 0.436890"
  },
  {
    "path": "test/qm7/3175.xyz",
    "content": "19\ncharge = 0\n C 1.037987 -0.053102 -0.450808\n C 2.486455 -0.009012 -0.036460\n C 2.689388 0.097284 1.452792\n C 3.459358 -0.819914 -0.842068\n C 3.437137 0.678517 -0.978286\n C 4.599714 1.502711 -0.511851\n O 4.232130 2.792533 -0.058235\n H 0.528958 -0.913577 -0.005479\n H 0.935189 -0.129861 -1.536145\n H 0.511661 0.849728 -0.126017\n H 2.205005 -0.742199 1.960751\n H 2.255884 1.022931 1.840949\n H 3.743885 0.084024 1.730385\n H 3.085713 -1.419745 -1.663742\n H 4.304621 -1.255416 -0.319546\n H 2.979051 1.052379 -1.892700\n H 5.343655 1.573628 -1.318701\n H 5.097681 1.024506 0.333733\n H 3.770730 3.240797 -0.771483"
  },
  {
    "path": "test/qm7/3176.xyz",
    "content": "19\ncharge = 0\n C 0.585482 0.275075 0.130521\n C 2.080961 0.165748 -0.021120\n C 2.820856 0.237821 1.290480\n C 2.607974 -0.753771 -1.098707\n C 2.708436 0.723081 -1.281768\n C 4.041958 1.415399 -1.277262\n O 1.843141 1.226232 -2.264705\n H 0.203777 -0.547440 0.742852\n H 0.080836 0.246611 -0.834689\n H 0.309656 1.209521 0.631248\n H 2.443976 -0.527223 1.976502\n H 2.678875 1.209601 1.774284\n H 3.893035 0.072816 1.179042\n H 1.880792 -1.266690 -1.716921\n H 3.520266 -1.307017 -0.905595\n H 4.477541 1.371217 -2.278430\n H 4.744322 0.958760 -0.580567\n H 3.936445 2.470242 -1.000666\n H 1.624950 2.134415 -2.034000"
  },
  {
    "path": "test/qm7/3177.xyz",
    "content": "17\ncharge = 0\n C 0.833401 -0.070729 0.035023\n C 2.347002 -0.001999 -0.012298\n C 3.074534 1.076714 0.811542\n C 4.098722 0.017005 1.258903\n C 3.132072 -1.084957 0.790013\n C 2.808903 -0.056469 -1.442000\n O 3.567109 0.708168 -1.971925\n H 0.490213 -0.146634 1.069181\n H 0.456549 -0.943583 -0.507352\n H 0.381391 0.821629 -0.407084\n H 2.452195 1.428667 1.636816\n H 3.452171 1.930232 0.248490\n H 4.382573 0.007147 2.311403\n H 5.004587 0.051167 0.652248\n H 2.514995 -1.479041 1.600757\n H 3.546792 -1.926928 0.229552\n H 2.391402 -0.920409 -2.010268"
  },
  {
    "path": "test/qm7/3178.xyz",
    "content": "19\ncharge = 0\n C 1.000060 0.132462 -0.197844\n C 2.499749 0.039076 -0.184696\n C 3.268961 -0.849305 -1.124207\n C 2.605682 -1.716977 -2.156636\n C 3.329955 0.644704 -1.277088\n C 4.588565 1.391211 -0.952373\n O 4.364475 2.694298 -0.446694\n H 0.543589 -0.680946 0.373512\n H 0.596426 0.090771 -1.211289\n H 0.670830 1.075489 0.246565\n H 2.935689 0.131286 0.806507\n H 4.160742 -1.294698 -0.689906\n H 1.736525 -1.230494 -2.602934\n H 2.268748 -2.663100 -1.723437\n H 3.299156 -1.953041 -2.968424\n H 2.769464 1.041497 -2.123109\n H 5.244209 1.427445 -1.834657\n H 5.134862 0.862430 -0.166532\n H 3.863004 3.187561 -1.100569"
  },
  {
    "path": "test/qm7/3179.xyz",
    "content": "19\ncharge = 0\n C 0.555097 0.163963 -0.581799\n C 1.947864 0.450391 -0.097085\n C 3.165032 -0.329275 -0.557018\n C 3.089935 -1.463079 -1.540819\n C 2.989689 1.117634 -0.934451\n C 2.727693 1.548632 -2.348546\n O 3.759863 2.045529 -0.213823\n H 0.095907 -0.633783 0.008370\n H 0.526138 -0.148284 -1.626645\n H -0.078682 1.049987 -0.488219\n H 1.998638 0.756863 0.943135\n H 3.904473 -0.472316 0.225865\n H 2.326031 -1.308830 -2.304003\n H 2.854926 -2.402951 -1.033340\n H 4.043874 -1.599581 -2.058248\n H 2.094601 0.847085 -2.891140\n H 3.667849 1.637952 -2.903246\n H 2.239603 2.526320 -2.355620\n H 4.648588 2.043143 -0.582266"
  },
  {
    "path": "test/qm7/3180.xyz",
    "content": "17\ncharge = 0\n C 0.930728 0.030957 0.032830\n C 2.429700 -0.059710 -0.003489\n C 3.181926 -0.849129 -1.011913\n C 2.525691 -1.642990 -2.105359\n C 3.200828 0.666958 -1.090944\n C 4.432334 1.371869 -0.724272\n O 4.828246 2.390675 -1.226909\n H 0.503000 -0.812926 0.580942\n H 0.496068 0.033406 -0.967620\n H 0.612568 0.949312 0.531723\n H 2.899258 -0.015867 0.976041\n H 4.107821 -1.284292 -0.644159\n H 1.627069 -1.154038 -2.483828\n H 2.240381 -2.636052 -1.747697\n H 3.208113 -1.774606 -2.948261\n H 2.622362 1.128686 -1.883928\n H 5.012198 0.880526 0.093053"
  },
  {
    "path": "test/qm7/3181.xyz",
    "content": "17\ncharge = 0\n C 0.836346 0.130675 0.376623\n C 2.329302 0.099206 0.157357\n C 3.209852 1.127667 0.894772\n C 4.252359 0.015719 1.187322\n C 3.154266 -1.019396 0.824477\n C 5.373576 0.018797 0.203061\n O 6.540208 -0.021237 0.486066\n H 0.392743 1.039462 -0.039537\n H 0.599363 0.101848 1.444388\n H 0.347072 -0.724819 -0.097305\n H 2.545513 0.128722 -0.915246\n H 3.551598 2.002949 0.337971\n H 2.744334 1.467703 1.822589\n H 4.668402 -0.028036 2.193769\n H 2.670244 -1.394831 1.728882\n H 3.451265 -1.872901 0.211082\n H 5.059259 0.062361 -0.866182"
  },
  {
    "path": "test/qm7/3182.xyz",
    "content": "19\ncharge = 0\n C 0.851639 -0.033800 -0.046561\n C 2.354272 -0.018529 0.092832\n C 3.050701 1.023727 0.989120\n C 4.107490 -0.039417 1.339839\n C 3.102825 -1.123521 0.889312\n C 2.316547 -1.705267 2.040456\n O 3.595976 -2.221405 0.159588\n H 0.499768 0.849970 -0.586007\n H 0.360125 -0.041154 0.929520\n H 0.513728 -0.914772 -0.599105\n H 2.815302 0.022039 -0.902823\n H 2.433268 1.284237 1.852054\n H 3.394105 1.945497 0.518562\n H 4.482383 -0.090099 2.363823\n H 4.958887 0.005629 0.654760\n H 1.906170 -0.921414 2.679577\n H 2.971960 -2.335912 2.644896\n H 1.493795 -2.320817 1.671208\n H 4.107360 -1.884263 -0.580933"
  },
  {
    "path": "test/qm7/3183.xyz",
    "content": "17\ncharge = 0\n C 0.947531 0.047228 0.007345\n C 2.455072 0.084433 0.033207\n C 3.185809 1.175968 0.837766\n C 4.236474 0.123335 1.226221\n C 3.212378 -0.980727 0.877409\n C 3.707555 -2.181474 0.148564\n O 3.441512 -3.321976 0.415466\n H 0.544970 0.911486 -0.528308\n H 0.539909 0.062300 1.021851\n H 0.578310 -0.854440 -0.488418\n H 2.852150 0.065945 -0.988839\n H 2.592148 1.484620 1.702279\n H 3.520116 2.068445 0.306434\n H 4.630639 0.128650 2.242375\n H 5.075145 0.113879 0.524522\n H 2.625136 -1.292319 1.744187\n H 4.369146 -1.946032 -0.719071"
  },
  {
    "path": "test/qm7/3184.xyz",
    "content": "17\ncharge = 0\n C 1.206603 0.361591 0.672572\n C 2.431065 -0.109758 -0.090731\n C 2.414037 -1.610592 -0.432157\n C 3.252102 -1.768030 -1.707477\n C 3.096799 -0.440443 -2.399815\n O 1.750043 0.023285 -2.446932\n C 2.613716 0.543808 -1.439472\n H 1.092112 -0.186250 1.611366\n H 0.304319 0.202032 0.076716\n H 1.268962 1.425851 0.914187\n H 3.332454 0.120181 0.493561\n H 1.384544 -1.915075 -0.630778\n H 2.781581 -2.224558 0.392044\n H 2.929564 -2.609962 -2.325169\n H 4.312312 -1.917451 -1.475699\n H 3.707805 -0.176194 -3.258105\n H 2.832684 1.605473 -1.520220"
  },
  {
    "path": "test/qm7/3185.xyz",
    "content": "15\ncharge = 0\n C 1.224678 0.174042 0.635553\n C 2.251487 -0.080344 -0.164555\n C 2.751773 -1.426911 -0.626190\n C 4.266824 -1.241621 -0.825068\n C 4.420996 0.233475 -1.094476\n O 3.520072 0.724585 -2.072217\n C 3.194540 0.928967 -0.691664\n H 0.616602 -0.621609 1.051373\n H 0.957325 1.190931 0.901277\n H 2.280612 -1.674640 -1.580704\n H 2.507609 -2.223843 0.077134\n H 4.668486 -1.857077 -1.633186\n H 4.815960 -1.490460 0.088415\n H 5.394811 0.713918 -1.070256\n H 3.168646 1.961968 -0.361024"
  },
  {
    "path": "test/qm7/3186.xyz",
    "content": "13\ncharge = 0\n C 1.024660 -0.087117 0.022825\n C 2.341959 0.099775 0.061068\n C 3.063221 1.371482 0.137681\n C 4.384704 1.182005 0.038640\n C 4.681834 -0.274478 -0.047577\n O 4.261690 -0.998553 1.112261\n C 3.387821 -0.962278 -0.014395\n H 0.334477 0.747268 0.077581\n H 0.597529 -1.079833 -0.060458\n H 2.568644 2.323873 0.284276\n H 5.143066 1.953264 0.063200\n H 5.560813 -0.664435 -0.548902\n H 3.192493 -1.917381 -0.490091"
  },
  {
    "path": "test/qm7/3187.xyz",
    "content": "15\ncharge = 0\n C 1.057810 -0.016737 0.072406\n C 2.518874 0.254511 0.081760\n C 3.143078 1.430128 -0.012574\n C 4.640706 1.303179 0.038252\n C 4.854439 -0.192415 0.099259\n O 4.361015 -0.901763 -1.025465\n C 3.538918 -0.832536 0.146982\n H 0.480111 0.907707 0.030340\n H 0.753619 -0.566841 0.968978\n H 0.779685 -0.635546 -0.786834\n H 2.642345 2.382002 -0.152707\n H 5.063432 1.795042 0.921664\n H 5.128811 1.743844 -0.837752\n H 5.739879 -0.615692 0.563164\n H 3.342078 -1.785184 0.629426"
  },
  {
    "path": "test/qm7/3188.xyz",
    "content": "15\ncharge = 0\n C 1.035543 0.006886 -0.124948\n C 2.546719 0.188664 -0.053227\n C 2.979968 1.487148 0.583924\n C 3.836724 1.308618 1.586608\n C 4.056971 -0.144153 1.809628\n O 2.854948 -0.838691 2.173487\n C 3.249107 -0.844576 0.810651\n H 0.569400 0.817778 -0.689297\n H 0.609582 -0.002460 0.879854\n H 0.777912 -0.934060 -0.616685\n H 2.958876 0.128869 -1.069672\n H 2.583025 2.444515 0.264120\n H 4.281094 2.088174 2.192205\n H 4.969062 -0.542195 2.240915\n H 3.510868 -1.818427 0.407448"
  },
  {
    "path": "test/qm7/3189.xyz",
    "content": "19\ncharge = 0\n C 1.072849 -0.076165 -0.135061\n C 2.564919 -0.061323 0.118245\n C 3.069556 1.082359 0.992768\n C 4.446895 0.624968 1.518717\n C 4.512379 -0.889381 1.254494\n C 3.091992 -1.289013 0.859952\n O 2.990047 -2.505333 0.157428\n H 0.751401 0.802329 -0.700387\n H 0.521972 -0.083200 0.810813\n H 0.782209 -0.966703 -0.697096\n H 3.093170 -0.024393 -0.847553\n H 2.373024 1.223442 1.826433\n H 3.114152 2.033408 0.458135\n H 4.556226 0.854280 2.580303\n H 5.258522 1.144695 1.005840\n H 4.886592 -1.465444 2.102199\n H 5.175676 -1.104496 0.408222\n H 2.482952 -1.434664 1.760804\n H 3.558676 -2.448976 -0.616456"
  },
  {
    "path": "test/qm7/3190.xyz",
    "content": "13\ncharge = 0\n C 1.001888 -0.045832 -0.120326\n C 2.310209 -0.112295 0.125263\n C 3.186327 -1.262304 0.275771\n C 4.447127 -0.882647 0.518104\n C 4.593218 0.604563 0.564461\n C 3.175972 1.101240 0.303614\n O 2.822314 2.248666 0.251570\n H 0.392141 -0.933081 -0.246369\n H 0.521131 0.922940 -0.198665\n H 2.847860 -2.288035 0.199060\n H 5.277366 -1.561910 0.665958\n H 5.275836 1.001164 -0.194602\n H 4.950912 0.979343 1.529363"
  },
  {
    "path": "test/qm7/3191.xyz",
    "content": "13\ncharge = 0\n C 1.074867 -0.046815 0.155159\n C 2.372683 -0.112013 -0.106712\n C 3.254794 -1.318543 -0.247470\n C 4.599197 -0.722810 -0.540157\n C 4.582845 0.611897 -0.579679\n C 3.218138 1.108552 -0.317804\n O 2.846662 2.258004 -0.279124\n H 0.464509 -0.930153 0.307624\n H 0.595514 0.924444 0.221528\n H 2.930606 -1.983438 -1.056049\n H 3.280386 -1.928219 0.662821\n H 5.476639 -1.339249 -0.698962\n H 5.421251 1.267731 -0.771375"
  },
  {
    "path": "test/qm7/3192.xyz",
    "content": "15\ncharge = 0\n C 0.995025 -0.067901 0.268556\n C 2.304832 0.014929 0.070721\n C 3.198385 1.219319 0.049551\n C 4.397001 0.778461 -0.805516\n C 4.550880 -0.710358 -0.504977\n C 3.138060 -1.192079 -0.233175\n O 2.754389 -2.333105 -0.259680\n H 0.379299 0.803233 0.463832\n H 0.511611 -1.038716 0.231849\n H 3.535435 1.444056 1.068917\n H 2.703791 2.114491 -0.330676\n H 5.297846 1.355196 -0.592980\n H 4.160827 0.917075 -1.864475\n H 5.125845 -0.867676 0.416395\n H 5.026474 -1.300725 -1.288241"
  },
  {
    "path": "test/qm7/3193.xyz",
    "content": "17\ncharge = 0\n C 1.068587 0.014667 -0.045154\n C 2.552457 -0.026737 -0.117246\n C 3.343094 -1.096038 -0.177763\n C 4.800641 -0.744802 -0.155155\n C 4.792164 0.768926 -0.403550\n C 3.373446 1.241033 -0.056852\n O 2.895390 2.288983 -0.878534\n H 0.633393 -0.981330 -0.139135\n H 0.654035 0.654384 -0.828899\n H 0.740353 0.445926 0.906914\n H 2.987740 -2.121499 -0.188578\n H 5.386155 -1.295356 -0.897448\n H 5.238108 -0.988126 0.821017\n H 4.958286 0.967341 -1.467677\n H 5.564428 1.308612 0.146124\n H 3.328026 1.660792 0.956149\n H 2.925986 1.982214 -1.790104"
  },
  {
    "path": "test/qm7/3194.xyz",
    "content": "15\ncharge = 0\n C 0.957106 0.011944 -0.117042\n C 2.438818 0.023928 -0.089620\n C 3.283595 1.059045 0.011863\n C 4.670551 0.576167 -0.034841\n C 4.678642 -0.754164 -0.168562\n C 3.258415 -1.249711 -0.158956\n O 2.901412 -2.147162 -1.188261\n H 0.549717 1.023394 -0.150914\n H 0.546217 -0.491560 0.764525\n H 0.591187 -0.543389 -0.986550\n H 3.001861 2.100424 0.112207\n H 5.540775 1.216617 0.037832\n H 5.536866 -1.408992 -0.230291\n H 3.094521 -1.802861 0.778133\n H 3.126215 -1.727691 -2.024220"
  },
  {
    "path": "test/qm7/3195.xyz",
    "content": "13\ncharge = 0\n C 0.949722 0.127217 -0.013905\n C 2.428601 0.155996 -0.012421\n C 3.288090 1.176423 -0.010960\n C 4.690271 0.666568 -0.009907\n C 4.697735 -0.666314 -0.010735\n C 3.267826 -1.106505 -0.012296\n O 2.845640 -2.233217 -0.013432\n H 0.531233 1.134297 -0.013729\n H 0.571155 -0.410038 0.860545\n H 0.572889 -0.409011 -0.889733\n H 3.037023 2.229591 -0.010575\n H 5.556920 1.315148 -0.008684\n H 5.538194 -1.343444 -0.010369"
  },
  {
    "path": "test/qm7/3196.xyz",
    "content": "15\ncharge = 0\n C 0.990627 0.131744 0.059493\n C 2.469250 0.071342 -0.044149\n C 3.279502 -0.991818 -0.065239\n C 4.732039 -0.646573 -0.180525\n C 4.748700 0.879894 -0.234461\n C 3.289982 1.299168 -0.145655\n O 2.872702 2.431955 -0.153921\n H 0.547413 -0.862588 0.125723\n H 0.568589 0.650358 -0.805463\n H 0.693227 0.710915 0.937753\n H 2.940503 -2.021397 -0.005407\n H 5.171735 -1.104207 -1.072891\n H 5.295619 -1.043861 0.670143\n H 5.177583 1.274847 -1.157996\n H 5.301839 1.335410 0.589795"
  },
  {
    "path": "test/qm7/3197.xyz",
    "content": "19\ncharge = 0\n C 0.900031 -0.154025 0.033186\n C 2.404410 -0.044230 -0.101481\n C 2.812328 0.069319 -1.561133\n C 3.118620 1.019201 0.773770\n C 4.227087 -0.007777 1.078166\n C 3.238342 -1.103929 0.653747\n O 3.682918 -2.185189 -0.122705\n H 0.402961 0.719938 -0.398522\n H 0.599416 -0.225906 1.082132\n H 0.525765 -1.040179 -0.487941\n H 2.349653 0.954357 -2.007351\n H 2.490962 -0.808561 -2.125475\n H 3.894225 0.155764 -1.678601\n H 2.535137 1.269891 1.662692\n H 3.414849 1.944383 0.276379\n H 4.632854 -0.046476 2.090505\n H 5.050552 0.060949 0.365074\n H 2.668047 -1.459144 1.523623\n H 4.149043 -2.802386 0.446225"
  },
  {
    "path": "test/qm7/3198.xyz",
    "content": "17\ncharge = 0\n C 1.065678 -0.055054 0.265051\n C 2.553840 0.042294 -0.025494\n C 2.834066 0.046849 -1.518926\n C 3.321137 1.121491 0.795217\n C 4.134311 0.031300 1.532436\n C 3.375717 -1.013737 0.727308\n O 3.399267 -2.207014 0.686452\n H 0.537219 0.798349 -0.169442\n H 0.864200 -0.065578 1.339342\n H 0.651106 -0.970276 -0.163796\n H 2.346387 0.902803 -1.994170\n H 2.453633 -0.866251 -1.982517\n H 3.905090 0.109503 -1.728257\n H 2.681181 1.718797 1.445328\n H 3.923906 1.794601 0.184866\n H 3.973651 -0.046693 2.610126\n H 5.211229 0.025007 1.349176"
  },
  {
    "path": "test/qm7/3199.xyz",
    "content": "17\ncharge = 0\n C 0.883298 -0.011671 0.038524\n C 2.391110 -0.030703 -0.136319\n C 2.955565 -1.243929 -0.828570\n C 3.993399 -0.931090 -1.599461\n C 4.282571 0.542016 -1.543988\n C 2.971104 1.120552 -0.991817\n O 2.104217 1.502616 -2.039703\n H 0.559752 -0.845225 0.666882\n H 0.367775 -0.090603 -0.919999\n H 0.554007 0.915730 0.512447\n H 2.852135 0.036490 0.860791\n H 2.571415 -2.246000 -0.671473\n H 4.588975 -1.638052 -2.165257\n H 4.535107 0.991972 -2.507827\n H 5.122359 0.744240 -0.866458\n H 3.123360 2.027734 -0.404058\n H 1.980582 0.735731 -2.609006"
  },
  {
    "path": "test/qm7/3200.xyz",
    "content": "15\ncharge = 0\n C 0.945186 -0.048019 -0.027261\n C 2.462028 -0.129489 0.092296\n C 3.105453 -1.328427 -0.535610\n C 4.059272 -1.009054 -1.406352\n C 4.245514 0.469016 -1.529888\n C 3.163738 1.031239 -0.616815\n O 2.888543 2.191691 -0.485727\n H 0.466617 -0.849758 0.538926\n H 0.631853 -0.135420 -1.070256\n H 0.590234 0.909341 0.357609\n H 2.727731 -0.059728 1.157121\n H 2.808611 -2.342256 -0.292203\n H 4.647316 -1.725954 -1.966591\n H 4.121175 0.856499 -2.546441\n H 5.228548 0.814999 -1.188997"
  },
  {
    "path": "test/qm7/3201.xyz",
    "content": "17\ncharge = 0\n C 0.931384 0.025933 0.140485\n C 2.446969 -0.020046 0.020967\n C 2.911112 -1.251427 -0.783733\n C 3.334280 -0.679975 -2.101536\n C 3.338374 0.649148 -2.100467\n C 2.988535 1.205966 -0.752346\n O 4.107279 1.833485 -0.139922\n H 0.549498 -0.845364 0.678282\n H 0.465164 0.036683 -0.849867\n H 0.603911 0.921170 0.675183\n H 2.884403 -0.008546 1.022530\n H 2.102754 -1.981844 -0.897617\n H 3.738006 -1.790671 -0.306578\n H 3.610106 -1.300142 -2.947896\n H 3.621856 1.282207 -2.933344\n H 2.232549 1.995632 -0.802691\n H 4.866320 1.255490 -0.262870"
  },
  {
    "path": "test/qm7/3202.xyz",
    "content": "15\ncharge = 0\n C 1.011909 0.018187 0.364782\n C 2.475176 0.000070 -0.040867\n C 2.926636 -1.217532 -0.853324\n C 3.618780 -0.638673 -2.047561\n C 3.576018 0.694089 -2.084438\n C 2.841291 1.202469 -0.913853\n O 2.563225 2.350986 -0.670198\n H 0.785867 -0.786332 1.068078\n H 0.364511 -0.102937 -0.508128\n H 0.765699 0.971476 0.835205\n H 3.092806 0.091903 0.860213\n H 2.076162 -1.833162 -1.169337\n H 3.590670 -1.885111 -0.295086\n H 4.089278 -1.264840 -2.798086\n H 3.984763 1.340198 -2.849901"
  },
  {
    "path": "test/qm7/3203.xyz",
    "content": "19\ncharge = 0\n C 0.956016 -0.024258 -0.138551\n C 2.463222 0.041789 -0.084650\n C 3.153592 1.074684 0.831591\n C 4.240237 0.023997 1.158724\n C 5.488896 0.147013 0.308559\n C 3.244961 -1.045852 0.676375\n O 3.809204 -2.121848 -0.026683\n H 0.531629 0.875315 -0.593045\n H 0.532095 -0.118065 0.866162\n H 0.612281 -0.879859 -0.728296\n H 2.879040 0.113293 -1.094289\n H 2.536652 1.317297 1.700725\n H 3.492095 2.005403 0.372333\n H 4.519836 -0.056106 2.212221\n H 5.248904 0.251452 -0.752112\n H 6.124382 -0.734336 0.413843\n H 6.065904 1.024727 0.611724\n H 2.645658 -1.406263 1.525275\n H 3.120078 -2.762783 -0.216317"
  },
  {
    "path": "test/qm7/3204.xyz",
    "content": "17\ncharge = 0\n C 0.910176 -0.011077 0.389421\n C 2.359869 0.098810 -0.039041\n C 3.258085 1.159320 0.651467\n C 4.206343 0.055997 1.191580\n C 5.655585 0.068725 0.747585\n C 3.304688 -0.970079 0.507396\n O 3.328745 -2.162166 0.429771\n H 0.332871 0.846890 0.036718\n H 0.824203 -0.049203 1.478735\n H 0.456395 -0.918188 -0.014858\n H 2.425960 0.135226 -1.132088\n H 2.746220 1.730692 1.426914\n H 3.740010 1.856630 -0.035033\n H 4.148699 -0.057964 2.279713\n H 5.733360 0.181019 -0.337229\n H 6.151986 -0.863443 1.024824\n H 6.198193 0.896331 1.210656"
  },
  {
    "path": "test/qm7/3205.xyz",
    "content": "17\ncharge = 0\n C 0.981306 0.048721 0.400289\n C 2.405469 0.059441 -0.150081\n C 3.262999 1.212759 0.375429\n C 3.935806 0.658741 1.638083\n C 4.247204 -0.788558 1.277346\n C 3.139641 -1.193945 0.321623\n O 2.867307 -2.318070 -0.003881\n H 0.422340 0.910850 0.029900\n H 0.974437 0.089163 1.493046\n H 0.461802 -0.860930 0.094414\n H 2.356903 0.034823 -1.242229\n H 2.681419 2.116576 0.568897\n H 4.030269 1.472339 -0.360679\n H 3.240019 0.692287 2.481833\n H 4.818408 1.230719 1.927774\n H 4.317110 -1.485168 2.113512\n H 5.189049 -0.860437 0.719145"
  },
  {
    "path": "test/qm7/3206.xyz",
    "content": "15\ncharge = 0\n C 1.087025 -0.154122 -0.024361\n C 2.550529 0.050201 -0.018814\n C 3.341057 1.149984 -0.018116\n C 4.690520 0.680417 -0.011476\n C 4.627568 -0.672538 -0.008593\n C 5.648103 -1.741221 -0.001918\n O 3.326310 -1.066227 -0.013030\n H 0.580605 0.811003 -0.028670\n H 0.757830 -0.710656 0.857952\n H 0.765086 -0.714728 -0.906774\n H 3.002576 2.174272 -0.021886\n H 5.591739 1.273331 -0.009146\n H 6.644258 -1.298942 0.001186\n H 5.560248 -2.383264 -0.883190\n H 5.552948 -2.379211 0.881536"
  },
  {
    "path": "test/qm7/3207.xyz",
    "content": "19\ncharge = 0\n C 0.894429 0.126102 0.058760\n C 2.402268 0.051641 -0.131859\n C 2.906741 -1.352292 -0.457117\n C 2.584717 -1.753832 -1.891321\n C 3.079989 -0.677542 -2.846914\n C 2.536885 0.675474 -2.428126\n O 2.866970 0.990365 -1.092967\n H 0.598383 -0.471610 0.924327\n H 0.339672 -0.247195 -0.804274\n H 0.592206 1.159908 0.237135\n H 2.871936 0.381077 0.799993\n H 2.485683 -2.067700 0.255799\n H 3.993332 -1.364183 -0.320858\n H 1.503312 -1.882883 -2.015662\n H 3.038671 -2.720983 -2.124433\n H 2.778162 -0.891680 -3.876913\n H 4.174996 -0.641697 -2.828329\n H 1.446386 0.701062 -2.574735\n H 2.964364 1.477759 -3.033585"
  },
  {
    "path": "test/qm7/3208.xyz",
    "content": "17\ncharge = 0\n C 0.961054 0.033398 0.071269\n C 2.277017 -0.057337 -0.085839\n C 3.057597 -1.336510 -0.065507\n C 4.080396 -1.388927 -1.195452\n C 4.907826 -0.113809 -1.177900\n C 3.991337 1.088880 -1.232235\n O 3.018123 1.085506 -0.194816\n H 0.366552 -0.854865 0.236953\n H 0.468746 0.997431 0.067978\n H 2.370713 -2.183366 -0.104371\n H 3.591158 -1.390724 0.892357\n H 3.561055 -1.475797 -2.156730\n H 4.715641 -2.272531 -1.093195\n H 5.600292 -0.075513 -2.024104\n H 5.508604 -0.070923 -0.262810\n H 3.474220 1.123889 -2.201955\n H 4.542969 2.022088 -1.109363"
  },
  {
    "path": "test/qm7/3209.xyz",
    "content": "15\ncharge = 0\n C 0.909871 0.192481 0.011022\n C 2.238398 0.110825 0.012471\n C 2.953052 -1.217005 0.015504\n C 4.436487 -1.128932 0.016062\n C 5.069246 0.032225 0.014543\n C 4.353004 1.329062 0.012182\n O 2.943898 1.268621 0.011268\n H 0.314105 -0.709715 0.011997\n H 0.407904 1.150589 0.008910\n H 2.620447 -1.794442 -0.854351\n H 2.619622 -1.790954 0.887360\n H 4.992823 -2.060765 0.017833\n H 6.153087 0.087343 0.015011\n H 4.650249 1.915528 -0.867317\n H 4.649028 1.918041 0.890416"
  },
  {
    "path": "test/qm7/3210.xyz",
    "content": "15\ncharge = 0\n C 1.022261 -0.020082 0.301808\n C 2.272705 0.045567 -0.136442\n C 3.013612 1.294587 -0.487988\n C 4.395187 1.316833 0.161241\n C 5.044417 -0.011363 -0.052292\n C 4.314851 -1.090418 -0.308559\n O 2.954446 -1.128855 -0.339156\n H 0.446984 0.885473 0.433328\n H 0.556210 -0.972339 0.518775\n H 2.412871 2.159866 -0.207031\n H 3.143242 1.319516 -1.576649\n H 4.312872 1.544584 1.230788\n H 4.999385 2.115312 -0.278637\n H 6.121770 -0.113506 -0.023487\n H 4.729466 -2.071385 -0.501399"
  },
  {
    "path": "test/qm7/3211.xyz",
    "content": "15\ncharge = 0\n C 1.172232 -0.071127 0.256546\n C 2.435869 0.132587 -0.085965\n C 3.185778 1.430926 -0.211624\n C 4.593897 1.010271 -0.637830\n C 4.522219 -0.490638 -0.715095\n C 5.472203 -1.355579 -1.039132\n O 3.263962 -0.911838 -0.387860\n H 0.535985 0.770565 0.491118\n H 0.758586 -1.068932 0.307428\n H 3.183019 1.965545 0.739482\n H 2.705894 2.078013 -0.947411\n H 5.354175 1.318523 0.081442\n H 4.876189 1.428056 -1.605401\n H 6.460129 -0.999056 -1.294420\n H 5.280663 -2.419717 -1.054366"
  },
  {
    "path": "test/qm7/3212.xyz",
    "content": "17\ncharge = 0\n C 1.033214 0.005672 0.227611\n C 2.506999 0.132371 0.072891\n C 3.165447 1.275578 -0.132877\n C 4.658933 1.355392 -0.183838\n C 5.259855 0.055170 0.331526\n C 4.476210 -1.113797 -0.224380\n O 3.115667 -1.079625 0.178549\n H 0.551697 0.980960 0.167321\n H 0.792732 -0.447072 1.193801\n H 0.618989 -0.646204 -0.546513\n H 2.583638 2.184563 -0.226628\n H 5.009801 2.198801 0.420057\n H 5.005321 1.555110 -1.206016\n H 5.208167 0.024126 1.424238\n H 6.311955 -0.041212 0.050675\n H 4.863325 -2.071197 0.127429\n H 4.515650 -1.106044 -1.322055"
  },
  {
    "path": "test/qm7/3213.xyz",
    "content": "15\ncharge = 0\n C 0.952903 -0.039613 0.087347\n C 2.431804 0.084850 0.078203\n C 3.119343 1.234293 0.086576\n C 4.567766 1.190777 0.075865\n C 5.201102 0.020465 0.057758\n C 4.448231 -1.268451 0.047956\n O 3.020829 -1.130387 0.060005\n H 0.483539 0.943086 0.101988\n H 0.624072 -0.605976 0.963372\n H 0.611479 -0.585776 -0.796649\n H 2.586083 2.174017 0.101223\n H 5.127893 2.119074 0.082773\n H 6.283194 -0.048217 0.049356\n H 4.713977 -1.882695 0.919004\n H 4.701186 -1.861848 -0.841176"
  },
  {
    "path": "test/qm7/3214.xyz",
    "content": "15\ncharge = 0\n C 1.090497 0.041638 0.008349\n C 2.556246 -0.138578 -0.021207\n C 3.312491 -1.242175 0.093805\n C 4.703026 -0.858871 -0.005598\n C 5.802517 -1.613491 0.052177\n C 4.659046 0.638796 -0.197112\n O 3.270238 0.999164 -0.193510\n H 0.587363 -0.913736 0.149332\n H 0.743975 0.493371 -0.925286\n H 0.806752 0.717782 0.819606\n H 2.940008 -2.244728 0.236407\n H 5.738363 -2.685432 0.192665\n H 6.793144 -1.184045 -0.038776\n H 5.090414 0.956032 -1.150003\n H 5.153931 1.183163 0.611260"
  },
  {
    "path": "test/qm7/3215.xyz",
    "content": "15\ncharge = 0\n C 0.928744 -0.131330 -0.020184\n C 2.398677 0.054645 -0.116659\n C 3.043876 1.217209 -0.093571\n C 4.532304 1.339378 -0.195224\n C 5.133282 -0.024265 -0.321911\n C 4.394073 -1.123535 -0.334277\n O 3.035319 -1.154934 -0.236522\n H 0.425225 0.829755 0.074786\n H 0.677242 -0.750577 0.845411\n H 0.548762 -0.644639 -0.907934\n H 2.448907 2.117522 0.004505\n H 4.940291 1.861049 0.682228\n H 4.813112 1.966258 -1.053525\n H 6.207547 -0.135203 -0.407433\n H 4.798150 -2.123544 -0.424491"
  },
  {
    "path": "test/qm7/3216.xyz",
    "content": "15\ncharge = 0\n C 1.130015 0.155722 0.070324\n C 2.584290 -0.077206 -0.033900\n C 3.324894 -1.175657 0.064639\n C 4.762148 -0.804203 -0.131395\n C 4.656797 0.685664 -0.351821\n C 5.604687 1.582357 -0.582063\n O 3.330808 1.053107 -0.280767\n H 0.608375 -0.780361 0.265318\n H 0.743431 0.591214 -0.855103\n H 0.910562 0.859121 0.878154\n H 2.950139 -2.169258 0.254508\n H 5.220754 -1.303153 -0.991919\n H 5.387439 -1.035461 0.737691\n H 6.639388 1.274087 -0.634170\n H 5.364473 2.627747 -0.720688"
  },
  {
    "path": "test/qm7/3217.xyz",
    "content": "19\ncharge = 0\n C 1.173316 -0.185628 0.180825\n C 2.666854 -0.009935 -0.033235\n C 2.986467 0.155871 -1.510674\n C 3.251408 1.133932 0.814863\n C 4.570034 0.564439 1.319686\n C 4.199280 -0.895259 1.499466\n O 3.339306 -1.197502 0.420729\n H 0.628065 0.713435 -0.119115\n H 0.959432 -0.382100 1.233792\n H 0.799428 -1.026551 -0.407445\n H 2.428854 0.992095 -1.940390\n H 2.719983 -0.753071 -2.054011\n H 4.053676 0.336900 -1.658150\n H 2.589434 1.350459 1.658605\n H 3.365053 2.053004 0.237650\n H 4.921993 1.035255 2.239223\n H 5.353949 0.663963 0.563939\n H 3.685023 -1.049144 2.460533\n H 5.051736 -1.577353 1.458709"
  },
  {
    "path": "test/qm7/3218.xyz",
    "content": "17\ncharge = 0\n C 0.808941 -0.128622 0.009320\n C 2.319275 -0.131755 -0.111591\n C 2.999645 0.034006 1.231992\n C 2.846424 -1.362498 -0.893043\n C 3.470777 -0.736726 -2.102515\n C 3.326719 0.579776 -2.018243\n O 2.683150 1.028582 -0.918142\n H 0.474563 -0.974478 0.615403\n H 0.350387 -0.208672 -0.978587\n H 0.461609 0.794040 0.479039\n H 2.754886 -0.805355 1.887871\n H 2.677407 0.958382 1.716017\n H 4.083765 0.068770 1.105129\n H 2.031499 -2.048947 -1.148023\n H 3.566467 -1.932841 -0.295854\n H 3.956838 -1.265983 -2.907659\n H 3.649570 1.352922 -2.702893"
  },
  {
    "path": "test/qm7/3219.xyz",
    "content": "17\ncharge = 0\n C 1.163676 0.213402 -0.233923\n C 2.572915 -0.040157 0.275558\n C 3.161501 -1.348630 -0.243949\n C 3.654581 -1.190065 -1.647289\n C 3.870540 0.008370 -2.173759\n C 3.659715 1.260131 -1.390617\n O 3.451806 1.036723 -0.017574\n H 0.477684 -0.533937 0.171630\n H 1.110352 0.157620 -1.323716\n H 0.819728 1.199861 0.083893\n H 2.546895 -0.065146 1.368370\n H 2.407225 -2.141175 -0.193426\n H 3.985221 -1.667840 0.405399\n H 3.833617 -2.085747 -2.234452\n H 4.205551 0.118596 -3.200874\n H 2.825634 1.836377 -1.826570\n H 4.544969 1.900535 -1.458792"
  },
  {
    "path": "test/qm7/3220.xyz",
    "content": "17\ncharge = 0\n C 0.957342 -0.073087 0.265847\n C 2.354419 -0.039173 -0.297304\n C 2.823435 -1.332658 -0.984154\n C 3.468423 -0.792289 -2.225330\n C 3.179938 0.502695 -2.334331\n C 3.506414 1.486551 -3.389753\n O 2.439775 0.994738 -1.301654\n H 0.891620 -0.818850 1.061983\n H 0.238828 -0.336315 -0.513912\n H 0.678921 0.897264 0.681198\n H 3.067688 0.240351 0.488082\n H 1.978035 -1.994318 -1.216981\n H 3.504587 -1.898575 -0.343265\n H 4.019748 -1.370332 -2.951377\n H 4.080829 1.017109 -4.187443\n H 4.084210 2.317377 -2.975764\n H 2.590477 1.907813 -3.813462"
  },
  {
    "path": "test/qm7/3221.xyz",
    "content": "17\ncharge = 0\n C 0.918235 0.005990 0.094551\n C 2.423389 0.024095 0.125792\n C 3.063735 1.279565 0.713497\n C 4.370613 0.759249 1.242787\n C 5.441941 1.457095 1.587697\n C 4.234398 -0.744422 1.279434\n O 2.885061 -1.021057 0.970157\n H 0.540296 0.799950 -0.553634\n H 0.517444 0.155202 1.099916\n H 0.552093 -0.949704 -0.284593\n H 2.818325 -0.136908 -0.891433\n H 2.442533 1.650252 1.537229\n H 3.186314 2.087179 -0.010034\n H 5.465881 2.538155 1.509693\n H 6.336791 0.972611 1.964103\n H 4.460384 -1.174874 2.257727\n H 4.904648 -1.206089 0.538143"
  },
  {
    "path": "test/qm7/3222.xyz",
    "content": "17\ncharge = 0\n C 0.925239 0.003155 0.303997\n C 2.368173 -0.039827 -0.136622\n C 2.755955 -1.303255 -0.927304\n C 3.237264 -0.743209 -2.238955\n C 3.732895 -1.578820 -3.373963\n C 3.113948 0.577775 -2.177551\n O 2.621703 1.080287 -1.016237\n H 0.722279 -0.803133 1.013601\n H 0.263049 -0.118864 -0.556720\n H 0.694167 0.954458 0.786776\n H 3.025501 0.096359 0.728003\n H 1.896974 -1.973531 -1.061703\n H 3.531705 -1.885392 -0.418289\n H 3.699694 -2.638344 -3.113176\n H 4.768453 -1.345874 -3.637165\n H 3.129318 -1.451497 -4.277071\n H 3.347392 1.322919 -2.927312"
  },
  {
    "path": "test/qm7/3223.xyz",
    "content": "19\ncharge = 0\n C 1.120658 -0.026789 0.299811\n C 2.567090 0.148887 -0.073668\n C 3.370797 1.264858 0.597801\n C 4.338000 0.141480 1.011149\n C 4.566201 -0.041877 2.492688\n C 5.635392 0.114753 0.230792\n O 3.418371 -0.858600 0.501304\n H 0.516686 0.777291 -0.130362\n H 0.996737 -0.015319 1.385194\n H 0.740633 -0.978509 -0.079198\n H 2.671608 0.150450 -1.167199\n H 2.853689 1.731425 1.438292\n H 3.779716 2.037578 -0.053184\n H 5.187141 0.766160 2.889193\n H 5.075384 -0.990168 2.683372\n H 3.616812 -0.049029 3.030985\n H 6.297923 0.922651 0.553331\n H 5.447178 0.228814 -0.838899\n H 6.149773 -0.836555 0.387199"
  },
  {
    "path": "test/qm7/3224.xyz",
    "content": "17\ncharge = 0\n C 1.085515 -0.004799 -0.280626\n C 2.506875 0.100990 0.237785\n C 3.235721 1.353820 -0.227791\n C 3.429613 1.344231 -1.738387\n C 3.888553 -0.011932 -2.165355\n C 3.787686 -1.067648 -1.360445\n O 3.236892 -1.076788 -0.126836\n H 0.499328 0.859425 0.041766\n H 0.609197 -0.908012 0.104127\n H 1.066337 -0.047977 -1.371315\n H 2.493454 0.075982 1.330636\n H 4.213166 1.381296 0.262805\n H 2.682377 2.237245 0.101217\n H 4.166952 2.101430 -2.023186\n H 2.501897 1.626571 -2.252441\n H 4.343748 -0.153300 -3.137849\n H 4.159798 -2.049725 -1.630113"
  },
  {
    "path": "test/qm7/3225.xyz",
    "content": "17\ncharge = 0\n C 1.137926 -0.060412 0.087805\n C 2.636692 0.081824 0.128826\n C 3.173291 1.255487 0.935012\n C 4.550408 0.748225 1.342250\n C 4.322521 -0.734072 1.456645\n C 5.048255 -1.632501 2.111906\n O 3.200907 -1.072176 0.765293\n H 0.692097 0.801248 -0.414716\n H 0.733067 -0.122476 1.100412\n H 0.848470 -0.961055 -0.456321\n H 3.033167 0.124804 -0.895978\n H 2.543754 1.412011 1.816219\n H 3.196930 2.182021 0.360186\n H 4.932390 1.180408 2.266624\n H 5.282677 0.948074 0.552701\n H 5.921308 -1.318935 2.666383\n H 4.784042 -2.681485 2.103654"
  },
  {
    "path": "test/qm7/3226.xyz",
    "content": "19\ncharge = 0\n C 1.074847 -0.004045 0.037756\n C 2.572742 0.177384 -0.019555\n C 3.125074 1.297441 0.853332\n C 4.530855 0.801122 1.148270\n C 4.309887 -0.698974 1.298158\n C 5.499292 -1.562351 0.952022\n O 3.220061 -1.009777 0.432850\n H 0.566827 0.885545 -0.344123\n H 0.750851 -0.176705 1.067024\n H 0.766984 -0.859049 -0.567046\n H 2.872226 0.352600 -1.064405\n H 2.541596 1.370558 1.777183\n H 3.094679 2.268771 0.356682\n H 4.980078 1.248746 2.036469\n H 5.193402 0.995957 0.298350\n H 3.998263 -0.916753 2.331380\n H 5.830853 -1.362608 -0.069911\n H 5.242555 -2.620538 1.028979\n H 6.329448 -1.361413 1.634485"
  },
  {
    "path": "test/qm7/3227.xyz",
    "content": "19\ncharge = 0\n C 1.064048 0.054588 0.094259\n C 2.578044 -0.021888 -0.049162\n C 3.071077 -1.430236 -0.391700\n C 2.751647 -1.793477 -1.837023\n C 3.235610 -0.696835 -2.768090\n O 2.704346 0.560997 -2.415211\n C 3.089652 0.942695 -1.113397\n H 0.701468 -0.668360 0.829718\n H 0.562578 -0.145910 -0.854438\n H 0.754799 1.050047 0.423655\n H 3.029740 0.279120 0.904002\n H 2.639096 -2.162853 0.296863\n H 4.158078 -1.468502 -0.250134\n H 1.673319 -1.923367 -1.970431\n H 3.223457 -2.742493 -2.110061\n H 2.927819 -0.882299 -3.799383\n H 4.337696 -0.649230 -2.747798\n H 2.688161 1.947218 -0.957890\n H 4.189156 1.003586 -1.058479"
  },
  {
    "path": "test/qm7/3228.xyz",
    "content": "17\ncharge = 0\n C 1.110968 0.001472 0.082490\n C 2.432571 -0.073379 -0.004715\n C 3.203699 -1.358717 -0.026877\n C 4.211945 -1.345534 -1.175239\n C 5.016194 -0.059491 -1.145993\n O 4.184654 1.076221 -1.208714\n C 3.301105 1.146339 -0.108226\n H 0.496625 -0.889190 0.165820\n H 0.596925 0.957047 0.079580\n H 2.529132 -2.215334 -0.094927\n H 3.754761 -1.454160 0.919204\n H 3.683931 -1.410812 -2.131542\n H 4.885268 -2.205594 -1.109186\n H 5.689210 0.006582 -2.003288\n H 5.630184 -0.021655 -0.230145\n H 2.701400 2.047624 -0.242547\n H 3.886737 1.258182 0.821324"
  },
  {
    "path": "test/qm7/3229.xyz",
    "content": "15\ncharge = 0\n C 1.023561 -0.091790 0.451532\n C 2.288861 -0.063259 0.058326\n C 3.097348 1.206553 -0.153899\n C 4.492549 0.776776 -0.604844\n C 4.497656 -0.741939 -0.652484\n O 5.437043 -1.419960 -0.965953\n C 3.134942 -1.266809 -0.242529\n H 0.473712 0.822043 0.651114\n H 0.489766 -1.025630 0.588836\n H 3.133573 1.787322 0.770831\n H 2.610660 1.841623 -0.897880\n H 5.288529 1.098921 0.071114\n H 4.765003 1.149032 -1.595562\n H 3.255452 -1.933661 0.617106\n H 2.733556 -1.883002 -1.053308"
  },
  {
    "path": "test/qm7/3230.xyz",
    "content": "17\ncharge = 0\n C 1.060952 -0.117751 -0.066884\n C 2.542496 -0.004462 0.073651\n C 3.199254 1.152062 0.079186\n C 4.690762 1.219550 0.168712\n C 5.286583 -0.142061 -0.132042\n O 4.631044 -1.152566 0.600190\n C 3.289317 -1.298500 0.214126\n H 0.599013 0.861297 -0.201793\n H 0.614324 -0.589979 0.814789\n H 0.791984 -0.741018 -0.926888\n H 2.645236 2.084700 0.007432\n H 5.001389 1.556561 1.165356\n H 5.081724 1.956170 -0.542098\n H 6.340153 -0.192486 0.148929\n H 5.210351 -0.351089 -1.210519\n H 2.814588 -1.916581 0.983663\n H 3.220409 -1.863958 -0.732910"
  },
  {
    "path": "test/qm7/3231.xyz",
    "content": "17\ncharge = 0\n C 0.884484 0.037144 -0.005073\n C 2.364340 -0.087149 -0.009434\n C 3.126913 -1.175381 -0.088574\n C 2.735042 -2.603701 -0.197125\n C 4.566818 -0.768735 -0.053204\n O 4.572932 0.641813 0.052708\n C 3.242474 1.121174 0.084234\n H 0.391077 -0.932454 -0.079480\n H 0.540095 0.655865 -0.840433\n H 0.534224 0.524448 0.910950\n H 1.652263 -2.732226 -0.210472\n H 3.133395 -3.184812 0.641248\n H 3.139376 -3.053346 -1.110130\n H 5.104836 -1.078675 -0.962072\n H 5.098898 -1.211167 0.802781\n H 3.075173 1.817759 -0.751438\n H 3.069250 1.685253 1.013414"
  },
  {
    "path": "test/qm7/3232.xyz",
    "content": "15\ncharge = 0\n C 1.035369 0.043832 -0.079850\n C 2.520631 0.121367 -0.084531\n C 3.224643 1.254022 -0.076652\n C 4.674385 1.218217 -0.082241\n C 5.285220 0.032788 -0.095318\n O 4.653360 -1.154044 -0.103916\n C 3.224231 -1.203265 -0.099310\n H 0.586123 1.037626 -0.069109\n H 0.669387 -0.507744 0.794664\n H 0.663010 -0.491643 -0.961648\n H 2.713354 2.211128 -0.065976\n H 5.264102 2.123620 -0.076064\n H 6.360426 -0.098803 -0.100397\n H 2.924207 -1.797503 0.776464\n H 2.917953 -1.781187 -0.983797"
  },
  {
    "path": "test/qm7/3233.xyz",
    "content": "15\ncharge = 0\n C 0.922871 0.130116 -0.044187\n C 2.401391 0.028342 -0.012642\n C 3.180900 -1.054427 -0.012141\n C 4.573435 -0.647368 0.025474\n C 5.675825 -1.398143 0.038436\n O 4.614634 0.718216 0.047805\n C 3.292187 1.228611 0.026161\n H 0.456471 -0.854903 -0.070232\n H 0.585873 0.692268 -0.921421\n H 0.546506 0.664475 0.834412\n H 2.860579 -2.086704 -0.035516\n H 5.588892 -2.474822 0.019607\n H 6.659918 -0.951479 0.067514\n H 3.164425 1.874460 -0.853250\n H 3.124692 1.846658 0.918781"
  },
  {
    "path": "test/qm7/3234.xyz",
    "content": "15\ncharge = 0\n C 1.062457 0.014368 0.140369\n C 2.545553 -0.011203 0.054771\n C 3.325982 -1.091241 -0.008278\n C 4.781382 -0.762675 -0.086283\n C 4.797028 0.760683 -0.061564\n O 5.773668 1.455184 -0.106144\n C 3.357832 1.249653 0.029446\n H 0.645325 -0.993976 0.147024\n H 0.629315 0.560220 -0.704307\n H 0.729898 0.530154 1.047242\n H 2.951124 -2.108732 -0.003961\n H 5.272308 -1.121461 -0.998099\n H 5.372651 -1.150846 0.750897\n H 3.129912 1.899080 -0.824009\n H 3.230466 1.869383 0.924886"
  },
  {
    "path": "test/qm7/3235.xyz",
    "content": "17\ncharge = 0\n C 0.963266 -0.015517 0.088230\n C 2.448851 -0.054349 0.049640\n C 3.232769 -1.130140 -0.032958\n C 4.688833 -0.771744 0.014287\n C 4.677909 0.734013 -0.294924\n O 4.876470 0.977274 -1.674745\n C 3.285437 1.193866 0.158072\n H 0.530936 -1.014675 0.014193\n H 0.563447 0.594597 -0.728613\n H 0.608853 0.442061 1.018288\n H 2.869986 -2.151094 -0.085330\n H 5.311693 -1.308658 -0.706770\n H 5.109300 -0.972629 1.008278\n H 5.483292 1.272623 0.206451\n H 4.195222 0.492840 -2.152639\n H 2.927788 2.022167 -0.461347\n H 3.297039 1.554643 1.195198"
  },
  {
    "path": "test/qm7/3236.xyz",
    "content": "19\ncharge = 0\n C 0.896397 0.035884 0.065602\n C 2.414472 0.073421 0.037263\n C 2.922162 0.177740 -1.398248\n C 3.004506 1.192023 0.906259\n C 4.390273 0.665632 1.272924\n O 4.356140 -0.744509 1.085217\n C 3.044516 -1.131705 0.733307\n H 0.473256 0.936951 -0.386618\n H 0.519968 -0.034650 1.089785\n H 0.513941 -0.822444 -0.494325\n H 2.586600 1.108653 -1.863619\n H 2.547348 -0.652514 -2.003168\n H 4.013532 0.151747 -1.436809\n H 2.392470 1.319009 1.803798\n H 3.041842 2.153057 0.388958\n H 4.657063 0.893176 2.310624\n H 5.173610 1.078219 0.628106\n H 2.464068 -1.398447 1.630374\n H 3.110326 -2.014946 0.091878"
  },
  {
    "path": "test/qm7/3237.xyz",
    "content": "17\ncharge = 0\n C 0.984623 0.084805 0.213277\n C 2.477290 0.089547 -0.055089\n C 2.772488 0.070055 -1.542573\n C 3.245526 1.205220 0.717490\n C 3.987639 0.120089 1.480964\n O 4.825141 0.137014 2.331901\n C 3.258148 -0.994785 0.748824\n H 0.504029 0.959564 -0.234240\n H 0.771983 0.098862 1.285902\n H 0.514169 -0.807799 -0.209068\n H 2.341082 0.944415 -2.038381\n H 2.351222 -0.822962 -2.013210\n H 3.848857 0.073478 -1.735863\n H 2.634300 1.849142 1.355749\n H 3.898908 1.839646 0.112353\n H 2.654245 -1.627239 1.405262\n H 3.918863 -1.638650 0.161893"
  },
  {
    "path": "test/qm7/3238.xyz",
    "content": "19\ncharge = 0\n C 0.800536 -0.034537 0.268164\n C 2.291555 0.007993 0.003938\n C 2.579031 0.035978 -1.486965\n C 3.080104 1.097590 0.780451\n C 4.095727 0.044790 1.237204\n O 5.283963 0.163984 0.483641\n C 3.135076 -1.059835 0.752302\n H 0.302485 0.842702 -0.156554\n H 0.586293 -0.054834 1.340380\n H 0.347026 -0.923350 -0.181685\n H 2.120703 0.913897 -1.952954\n H 2.172687 -0.854605 -1.977010\n H 3.653021 0.072324 -1.679716\n H 2.510926 1.514891 1.613879\n H 3.503867 1.913285 0.191929\n H 4.323864 0.035851 2.309645\n H 5.830906 -0.605871 0.661687\n H 2.586707 -1.524045 1.575951\n H 3.585123 -1.844787 0.139012"
  },
  {
    "path": "test/qm7/3239.xyz",
    "content": "19\ncharge = 0\n C 1.104551 0.285902 0.689522\n C 2.435883 0.126157 -0.014589\n C 3.532953 1.139245 0.389842\n C 4.291288 0.014541 1.140016\n C 4.227612 0.107408 2.649171\n O 5.620715 -0.210163 0.715049\n C 3.338446 -1.015837 0.508698\n H 0.597897 1.201182 0.370571\n H 1.224884 0.337389 1.775573\n H 0.441555 -0.556243 0.471909\n H 2.265818 0.081507 -1.092620\n H 3.206635 1.992704 0.990700\n H 4.113843 1.499425 -0.460444\n H 3.202983 0.243881 3.000597\n H 4.814275 0.960999 3.007528\n H 4.630241 -0.803390 3.099457\n H 6.186364 0.447330 1.130805\n H 2.876914 -1.729058 1.196071\n H 3.842223 -1.564271 -0.287835"
  },
  {
    "path": "test/qm7/3240.xyz",
    "content": "19\ncharge = 0\n C 0.993491 0.074807 0.683432\n C 2.262261 0.164432 -0.139432\n C 3.281039 1.200636 0.390288\n C 4.062763 0.054866 1.063125\n C 5.561820 0.093713 0.969106\n O 6.081990 -1.088477 1.545712\n C 3.294141 -0.942911 0.173938\n H 0.377913 0.970536 0.560939\n H 1.218552 -0.030084 1.749238\n H 0.392259 -0.788988 0.386269\n H 2.005581 0.271867 -1.196532\n H 2.893693 1.994416 1.033116\n H 3.856864 1.659474 -0.418756\n H 3.780215 -0.056929 2.113458\n H 5.940382 0.986181 1.490239\n H 5.855953 0.176997 -0.088481\n H 7.037083 -1.081022 1.454290\n H 2.918558 -1.852569 0.645961\n H 3.881250 -1.224746 -0.704103"
  },
  {
    "path": "test/qm7/3241.xyz",
    "content": "17\ncharge = 0\n C 1.009747 0.109165 -0.085961\n C 2.516174 0.080490 0.071557\n C 3.080048 1.223261 0.927581\n C 4.489279 0.770243 1.285336\n C 4.406496 -0.747556 1.335401\n O 5.256293 -1.484238 1.756410\n C 3.065740 -1.166636 0.759557\n H 0.678689 1.039542 -0.555043\n H 0.518142 0.033647 0.888891\n H 0.654216 -0.719427 -0.703436\n H 2.976291 0.149734 -0.923005\n H 2.474580 1.322215 1.835980\n H 3.048595 2.185126 0.412041\n H 4.893857 1.168592 2.216784\n H 5.203316 1.023673 0.492648\n H 2.426491 -1.445478 1.608551\n H 3.164745 -2.051173 0.128609"
  },
  {
    "path": "test/qm7/3242.xyz",
    "content": "19\ncharge = 0\n C 0.925546 0.112062 0.074558\n C 2.441960 0.129215 0.070218\n C 3.062488 1.233938 0.933408\n C 4.480190 0.743531 1.174915\n C 4.288743 -0.742808 1.473373\n O 5.447331 -1.532048 1.321624\n C 3.093134 -1.166105 0.593694\n H 0.514299 1.059189 -0.285656\n H 0.544534 -0.053942 1.087127\n H 0.531940 -0.684390 -0.562456\n H 2.780161 0.293230 -0.960221\n H 2.523967 1.304212 1.886642\n H 3.011310 2.218033 0.461571\n H 5.012797 1.267066 1.970969\n H 5.073128 0.849903 0.256699\n H 4.022725 -0.858153 2.528077\n H 5.744100 -1.453251 0.410340\n H 2.380141 -1.764585 1.167369\n H 3.442306 -1.804786 -0.222849"
  },
  {
    "path": "test/qm7/3243.xyz",
    "content": "13\ncharge = 0\n C 0.945754 0.002297 -0.014865\n C 2.409942 0.188702 -0.009708\n C 3.225659 1.265450 -0.009417\n C 4.575061 0.777891 -0.002926\n C 4.454448 -0.571115 0.000191\n O 5.314749 -1.596089 0.006226\n O 3.173054 -0.953975 -0.003732\n H 0.455440 0.975990 -0.019315\n H 0.606291 -0.547612 0.868002\n H 0.613098 -0.552251 -0.897423\n H 2.910043 2.297069 -0.013369\n H 5.488458 1.350380 -0.000927\n H 6.208492 -1.243627 0.008762"
  },
  {
    "path": "test/qm7/3244.xyz",
    "content": "13\ncharge = 0\n C 1.059767 -0.193422 0.308991\n C 2.317515 -0.024870 -0.060677\n C 3.135675 1.240150 -0.120647\n C 4.493520 0.769763 -0.623526\n C 4.345756 -0.721384 -0.809449\n O 5.152994 -1.509183 -1.185217\n O 3.079868 -1.095119 -0.467669\n H 0.473692 0.658017 0.626346\n H 0.599123 -1.171715 0.301371\n H 3.193403 1.702923 0.865610\n H 2.669640 1.963458 -0.791307\n H 5.312223 0.948179 0.075048\n H 4.788745 1.205793 -1.578964"
  },
  {
    "path": "test/qm7/3245.xyz",
    "content": "13\ncharge = 0\n C 1.077398 0.163771 -0.066479\n C 2.538723 -0.027153 -0.125302\n C 3.306744 -1.110901 -0.078656\n C 4.728442 -0.681638 -0.184388\n C 4.604924 0.824008 -0.296859\n O 5.448987 1.654121 -0.405044\n O 3.270441 1.143212 -0.254592\n H 0.574637 -0.797345 0.034660\n H 0.717895 0.659798 -0.972018\n H 0.806549 0.797982 0.781876\n H 2.951216 -2.124851 0.019272\n H 5.257032 -1.065138 -1.062735\n H 5.345423 -0.927266 0.685656"
  },
  {
    "path": "test/qm7/3246.xyz",
    "content": "15\ncharge = 0\n C 0.970271 -0.126993 0.288526\n C 2.432558 0.078960 -0.014766\n C 2.742716 0.087391 -1.490037\n C 3.149824 1.143402 0.828340\n C 3.885103 -0.040404 1.418271\n O 4.725427 -0.232786 2.232480\n O 3.236007 -0.961877 0.660458\n H 0.378889 0.690151 -0.131468\n H 0.796410 -0.163333 1.365607\n H 0.618727 -1.063965 -0.148561\n H 2.221676 0.913042 -1.980616\n H 2.417175 -0.846437 -1.953213\n H 3.814491 0.201719 -1.662890\n H 2.535120 1.687152 1.545633\n H 3.790207 1.839069 0.286136"
  },
  {
    "path": "test/qm7/3247.xyz",
    "content": "17\ncharge = 0\n C 1.069971 -0.197079 0.387809\n C 2.521237 0.037504 0.074547\n C 3.209535 1.264095 0.687666\n C 4.172328 0.249185 1.304650\n C 5.567436 0.208996 0.733005\n O 6.217426 -0.989320 1.074928\n O 3.394688 -0.857341 0.799896\n H 0.446200 0.523074 -0.149212\n H 0.883213 -0.092326 1.459010\n H 0.770250 -1.202211 0.082294\n H 2.695290 -0.060379 -1.004182\n H 2.593196 1.802154 1.407729\n H 3.652551 1.972010 -0.013824\n H 4.216332 0.218837 2.398450\n H 6.163887 1.031239 1.139646\n H 5.516220 0.336644 -0.359376\n H 5.617952 -1.703382 0.830973"
  },
  {
    "path": "test/qm7/3248.xyz",
    "content": "15\ncharge = 0\n C 1.042984 -0.137500 0.123345\n C 2.543755 -0.022310 0.115882\n C 3.119350 1.146332 0.911636\n C 4.464250 0.602184 1.357677\n C 4.234368 -0.892927 1.415163\n O 4.896874 -1.723890 1.957056\n O 3.112847 -1.194547 0.725053\n H 0.600159 0.744658 -0.345293\n H 0.670924 -0.210752 1.147642\n H 0.716106 -1.020017 -0.428497\n H 2.911094 0.009933 -0.917739\n H 2.481343 1.348340 1.776921\n H 3.180023 2.057721 0.316261\n H 4.823570 0.965877 2.318858\n H 5.251274 0.786400 0.619346"
  },
  {
    "path": "test/qm7/3249.xyz",
    "content": "17\ncharge = 0\n C 1.014846 -0.057097 0.244034\n C 2.469951 0.229946 -0.059392\n C 3.163893 1.257343 0.852935\n C 4.079146 0.097327 1.237455\n O 3.319600 -0.831696 0.454495\n C 2.687452 0.371186 -1.534126\n C 2.920272 1.494768 -2.194861\n H 0.881592 -0.240855 1.312217\n H 0.680190 -0.942397 -0.302215\n H 0.390075 0.787909 -0.055267\n H 2.528955 1.624575 1.658781\n H 3.641525 2.098275 0.353869\n H 4.093139 -0.179878 2.295496\n H 5.109161 0.182035 0.875587\n H 2.619897 -0.571916 -2.073625\n H 2.991808 2.454276 -1.692954\n H 3.040587 1.499610 -3.271818"
  },
  {
    "path": "test/qm7/3250.xyz",
    "content": "15\ncharge = 0\n C 0.996105 -0.143616 0.120120\n C 2.481479 0.000173 -0.128655\n C 3.225291 1.084371 0.686879\n C 4.050373 -0.082059 1.225464\n O 3.231320 -1.040912 0.541204\n C 2.775247 0.033097 -1.559106\n C 3.012085 0.074429 -2.735417\n H 0.802950 -0.164558 1.194083\n H 0.631876 -1.072564 -0.322115\n H 0.452323 0.690658 -0.328262\n H 2.587992 1.574124 1.422743\n H 3.758434 1.830266 0.101927\n H 4.034134 -0.235575 2.307771\n H 5.086032 -0.112943 0.872290\n H 3.225459 0.100798 -3.777926"
  },
  {
    "path": "test/qm7/3251.xyz",
    "content": "17\ncharge = 0\n C 0.946544 -0.223317 0.450428\n C 2.283404 0.208965 -0.089914\n C 2.997550 1.364483 0.619240\n C 4.066546 0.317734 0.976876\n O 3.342748 -0.704424 0.261557\n C 5.434454 0.536249 0.440820\n C 6.529824 0.543922 1.186971\n H 0.176802 0.509823 0.192498\n H 0.981855 -0.324459 1.537950\n H 0.656724 -1.186819 0.024967\n H 2.229621 0.321875 -1.179526\n H 2.463838 1.789800 1.469172\n H 3.346507 2.168723 -0.028110\n H 4.121899 0.080561 2.046004\n H 5.499390 0.702754 -0.632879\n H 6.482113 0.365227 2.256987\n H 7.509670 0.728022 0.762081"
  },
  {
    "path": "test/qm7/3252.xyz",
    "content": "15\ncharge = 0\n C 1.012707 -0.052396 0.315122\n C 2.464097 0.130265 -0.027680\n C 3.276710 1.168865 0.753168\n C 4.191321 -0.017656 1.108794\n O 3.292139 -0.942045 0.473901\n C 5.520731 -0.001755 0.520489\n C 6.621864 0.026760 0.042775\n H 0.428170 0.797080 -0.049307\n H 0.876925 -0.133806 1.396038\n H 0.621437 -0.959477 -0.151142\n H 2.591773 0.220075 -1.113460\n H 2.753752 1.586065 1.613822\n H 3.739483 1.965751 0.175308\n H 4.276560 -0.231459 2.179659\n H 7.597130 0.042742 -0.383396"
  },
  {
    "path": "test/qm7/3253.xyz",
    "content": "15\ncharge = 0\n C 1.070044 -0.045179 0.235605\n C 2.559215 0.115317 0.043415\n C 3.291131 1.192046 0.849609\n C 4.120313 0.025194 1.386350\n O 3.316315 -0.938019 0.677757\n C 2.885299 0.103303 -1.435518\n O 3.120281 1.076309 -2.094828\n H 0.841737 -0.114088 1.300882\n H 0.713006 -0.956728 -0.251032\n H 0.537760 0.809328 -0.189476\n H 2.666938 1.689343 1.590991\n H 3.813295 1.933444 0.247370\n H 4.081129 -0.141319 2.465605\n H 5.162559 -0.000750 1.054393\n H 2.894769 -0.918699 -1.874393"
  },
  {
    "path": "test/qm7/3254.xyz",
    "content": "15\ncharge = 0\n C 1.012118 0.023189 0.350136\n C 2.464607 0.173694 -0.000735\n C 3.301045 1.190428 0.788632\n C 4.162921 -0.018283 1.149243\n O 3.270876 -0.924699 0.494999\n C 5.543489 -0.066412 0.545461\n O 6.294344 0.868050 0.512511\n H 0.447316 0.889162 -0.006013\n H 0.881555 -0.059028 1.431661\n H 0.595417 -0.871611 -0.117502\n H 2.589530 0.261761 -1.086841\n H 2.774954 1.636024 1.632169\n H 3.810002 1.967127 0.220066\n H 4.262523 -0.240375 2.221373\n H 5.818613 -1.058717 0.126239"
  },
  {
    "path": "test/qm7/3255.xyz",
    "content": "15\ncharge = 0\n C 0.985970 -0.034606 -0.023259\n C 2.451557 0.159007 -0.027036\n C 3.253852 1.257098 -0.024379\n C 2.848204 2.689393 -0.016307\n C 4.597065 0.755031 -0.031071\n C 4.502736 -0.591632 -0.037108\n O 3.205974 -0.972545 -0.034783\n H 0.477389 0.929107 -0.017309\n H 0.661037 -0.595896 0.857637\n H 0.655457 -0.587946 -0.907101\n H 1.762854 2.799941 -0.012065\n H 3.230410 3.216278 -0.895336\n H 3.236448 3.208060 0.864959\n H 5.508048 1.333744 -0.031255\n H 5.230008 -1.386623 -0.043177"
  },
  {
    "path": "test/qm7/3256.xyz",
    "content": "19\ncharge = 0\n C 1.082077 -0.057839 -0.164962\n C 2.591495 0.012948 -0.065590\n C 3.122878 1.098356 0.863702\n C 4.531880 0.609858 1.178452\n O 4.535783 -0.794777 0.960214\n C 3.249460 -1.224534 0.537276\n C 3.404913 -2.405217 -0.388421\n H 0.668049 0.868580 -0.570055\n H 0.635213 -0.219049 0.820804\n H 0.759825 -0.873903 -0.816574\n H 3.019192 0.160757 -1.065949\n H 2.511461 1.132301 1.771376\n H 3.111039 2.094427 0.417264\n H 4.827553 0.821624 2.211219\n H 5.275718 1.065992 0.514948\n H 2.662568 -1.532901 1.420607\n H 3.976694 -2.120888 -1.275103\n H 2.427853 -2.779653 -0.703832\n H 3.932948 -3.218153 0.113344"
  },
  {
    "path": "test/qm7/3257.xyz",
    "content": "15\ncharge = 0\n C 1.166630 -0.022725 0.401800\n C 2.438071 0.019009 0.020016\n C 3.240945 1.262087 -0.258517\n C 4.615992 0.726770 -0.657644\n O 4.555264 -0.694567 -0.592731\n C 3.326436 -1.131094 -0.210185\n C 3.059278 -2.430260 -0.088810\n H 0.591528 0.884265 0.545837\n H 0.659236 -0.962611 0.582676\n H 3.295655 1.899818 0.626014\n H 2.787590 1.850953 -1.058351\n H 5.407253 1.062486 0.017344\n H 4.893816 1.007249 -1.676783\n H 3.815399 -3.175659 -0.292264\n H 2.076108 -2.756631 0.216888"
  },
  {
    "path": "test/qm7/3258.xyz",
    "content": "15\ncharge = 0\n C 1.041139 0.071922 0.127607\n C 2.523583 -0.000080 0.115028\n C 3.311101 -1.068335 -0.021726\n C 4.735689 -0.645083 0.028364\n O 4.688030 0.763544 0.206351\n C 3.388612 1.170400 0.260794\n C 3.039209 2.447215 0.422854\n H 0.596641 -0.915787 0.004003\n H 0.677187 0.718267 -0.676045\n H 0.681295 0.498128 1.068317\n H 2.994106 -2.094777 -0.150591\n H 5.284794 -0.872151 -0.894690\n H 5.288935 -1.094161 0.863442\n H 3.781808 3.226951 0.519568\n H 1.993300 2.715557 0.459204"
  },
  {
    "path": "test/qm7/3259.xyz",
    "content": "15\ncharge = 0\n C 0.849070 -0.102267 -0.149068\n C 2.372602 -0.024530 -0.079588\n C 3.074808 -1.240194 -0.617169\n C 3.855758 -0.861297 -1.617028\n O 3.829564 0.482950 -1.870612\n C 2.960646 1.055371 -0.965439\n C 2.740013 2.361853 -0.963982\n H 0.476034 -0.911904 0.482824\n H 0.520406 -0.285533 -1.173819\n H 0.398055 0.831795 0.192599\n H 2.661968 0.160954 0.962366\n H 2.948445 -2.248760 -0.255201\n H 4.509237 -1.427887 -2.263740\n H 3.231906 3.013859 -1.673047\n H 2.059698 2.795778 -0.244606"
  },
  {
    "path": "test/qm7/3260.xyz",
    "content": "17\ncharge = 0\n C 0.915421 -0.074718 0.065861\n C 2.425569 -0.070358 0.084366\n C 3.146082 1.014400 0.924789\n C 4.081656 -0.083616 1.406512\n O 5.183349 -0.091587 1.868685\n C 3.151030 -1.178685 0.899072\n C 3.745430 -2.389164 0.221009\n H 0.520062 0.806364 -0.446302\n H 0.514376 -0.076190 1.084034\n H 0.526405 -0.958183 -0.447488\n H 2.818578 -0.062754 -0.937245\n H 2.521522 1.384002 1.744807\n H 3.604607 1.864816 0.418419\n H 2.505807 -1.478421 1.736630\n H 4.388816 -2.092876 -0.611154\n H 2.965932 -3.047948 -0.169694\n H 4.354259 -2.963772 0.922012"
  },
  {
    "path": "test/qm7/3261.xyz",
    "content": "19\ncharge = 0\n C 0.835452 -0.026503 -0.011834\n C 2.343492 -0.007026 -0.066451\n C 3.112245 1.090879 0.696466\n C 4.181948 0.043156 1.056805\n O 5.233586 -0.022797 0.117144\n C 3.141228 -1.051846 0.748257\n C 3.581663 -2.340864 0.099371\n H 0.405378 0.831777 -0.536233\n H 0.480881 0.004607 1.023333\n H 0.431113 -0.931063 -0.475424\n H 2.686616 -0.033417 -1.105290\n H 2.563389 1.422555 1.582671\n H 3.450531 1.967836 0.139087\n H 4.581454 0.067107 2.078171\n H 5.747160 0.785632 0.187807\n H 2.592066 -1.258966 1.674425\n H 4.188320 -2.141240 -0.785347\n H 2.714954 -2.935147 -0.203922\n H 4.178824 -2.950179 0.783152"
  },
  {
    "path": "test/qm7/3262.xyz",
    "content": "17\ncharge = 0\n C 0.962464 0.091959 0.036292\n C 2.474646 0.103011 0.115350\n C 3.079846 1.219527 0.965145\n C 4.443775 0.645822 1.294906\n O 4.241950 -0.762300 1.393744\n C 3.098839 -1.116949 0.744857\n C 2.667610 -2.372721 0.722869\n H 0.591514 1.019289 -0.406746\n H 0.523824 -0.013866 1.031362\n H 0.602786 -0.734837 -0.579289\n H 2.884214 0.189720 -0.900857\n H 2.490799 1.352244 1.877932\n H 3.133972 2.177961 0.447015\n H 4.858686 0.992630 2.242296\n H 5.170691 0.849659 0.499126\n H 3.221712 -3.162526 1.212158\n H 1.751092 -2.623722 0.209010"
  },
  {
    "path": "test/qm7/3263.xyz",
    "content": "13\ncharge = 0\n C 0.823066 0.036767 0.038243\n C 2.311333 0.052181 0.038097\n C 3.135774 1.131876 0.034989\n O 2.937901 2.456333 0.031267\n O 4.427485 0.786101 0.035873\n C 4.461595 -0.578585 0.039722\n C 3.206603 -1.071013 0.041214\n H 0.404289 1.047501 0.035597\n H 0.422960 -0.469921 0.921161\n H 0.422819 -0.474609 -0.841904\n H 1.991150 2.622227 0.030756\n H 5.441760 -1.022530 0.040908\n H 2.931576 -2.114729 0.044188"
  },
  {
    "path": "test/qm7/3264.xyz",
    "content": "11\ncharge = 0\n C 1.071063 0.098240 -0.154139\n C 2.391654 -0.022363 -0.018726\n C 3.258201 -1.169965 0.131079\n C 4.502488 -0.694254 0.224730\n O 4.587221 0.671362 0.155370\n C 3.303445 1.160924 0.002765\n O 3.076994 2.325115 -0.085632\n H 0.415537 -0.763999 -0.168827\n H 0.629402 1.082859 -0.253152\n H 2.967297 -2.207740 0.161987\n H 5.447989 -1.200789 0.345455"
  },
  {
    "path": "test/qm7/3265.xyz",
    "content": "13\ncharge = 0\n C 1.019550 -0.151801 0.337665\n C 2.278169 -0.007818 -0.050107\n C 3.111546 1.223228 -0.202359\n C 4.461225 0.673088 -0.687597\n O 4.341626 -0.747105 -0.777455\n C 3.113014 -1.182338 -0.423706\n O 2.812742 -2.338677 -0.434132\n H 0.396790 0.691346 0.613519\n H 0.589568 -1.146153 0.383427\n H 3.214957 1.760100 0.742767\n H 2.678962 1.917086 -0.925926\n H 5.276564 0.893807 0.003325\n H 4.734386 1.045856 -1.676222"
  },
  {
    "path": "test/qm7/3266.xyz",
    "content": "13\ncharge = 0\n C 0.978572 -0.033336 -0.054864\n C 2.455173 -0.146922 -0.064853\n C 3.255615 -1.207418 -0.130760\n C 4.674674 -0.761912 -0.106771\n O 4.619670 0.650432 -0.021111\n C 3.320449 1.055814 0.006198\n O 3.002428 2.206073 0.076478\n H 0.500005 -1.010996 -0.113506\n H 0.638715 0.579601 -0.893544\n H 0.642327 0.473005 0.853511\n H 2.963509 -2.247959 -0.193181\n H 5.222565 -1.043197 -1.012976\n H 5.226299 -1.150375 0.756548"
  },
  {
    "path": "test/qm7/3267.xyz",
    "content": "17\ncharge = 0\n C 0.727522 0.238441 -0.063625\n C 2.210233 0.081948 0.145454\n C 2.644762 0.008525 1.585047\n C 2.987924 -0.733134 -0.850171\n O 2.285453 -1.375471 -1.865954\n C 3.119396 0.763343 -0.839206\n O 4.275571 1.369722 -0.356049\n H 0.184566 -0.595456 0.390011\n H 0.470119 0.259737 -1.122448\n H 0.375298 1.163532 0.401497\n H 2.182064 -0.851984 2.076605\n H 2.341049 0.909520 2.125359\n H 3.727445 -0.078174 1.675031\n H 3.832653 -1.288664 -0.442500\n H 2.810744 -1.342442 -2.669789\n H 2.618706 1.291608 -1.650761\n H 4.980193 1.239240 -0.996091"
  },
  {
    "path": "test/qm7/3268.xyz",
    "content": "15\ncharge = 0\n C 0.812113 -0.017093 0.061876\n C 2.318303 0.057514 -0.106295\n C 2.739541 0.032936 -1.563832\n C 3.043532 1.076967 0.784881\n O 3.691778 0.002111 1.520342\n C 3.075919 -0.946097 0.761015\n O 3.178677 -2.123789 0.846642\n H 0.330497 0.824378 -0.443222\n H 0.521648 0.002617 1.114654\n H 0.428769 -0.940831 -0.376310\n H 2.297340 0.875428 -2.102176\n H 2.400274 -0.889660 -2.039192\n H 3.825082 0.088367 -1.671658\n H 2.413044 1.669451 1.449161\n H 3.786083 1.705100 0.291033"
  },
  {
    "path": "test/qm7/3269.xyz",
    "content": "13\ncharge = 0\n C 0.878494 0.052065 0.002228\n C 2.400622 -0.019694 0.065060\n C 3.033207 -1.232481 -0.536823\n C 3.870577 -0.830262 -1.480762\n O 3.923622 0.537302 -1.639050\n C 3.047888 1.097388 -0.739818\n O 2.877684 2.272210 -0.673749\n H 0.434097 -0.720930 0.631392\n H 0.524842 -0.093341 -1.020273\n H 0.535612 1.027140 0.351638\n H 2.717047 0.118762 1.106785\n H 2.842398 -2.256051 -0.253341\n H 4.516221 -1.384099 -2.145317"
  },
  {
    "path": "test/qm7/3270.xyz",
    "content": "15\ncharge = 0\n C 0.828904 -0.128433 0.284477\n C 2.326579 -0.038434 0.126273\n C 3.101160 1.083027 0.871395\n C 4.184251 0.040340 1.077180\n O 5.380805 0.058666 1.050937\n C 3.205157 -1.095454 0.865394\n O 3.642649 -2.252883 0.242658\n H 0.326621 0.724496 -0.178544\n H 0.551204 -0.146359 1.342448\n H 0.442173 -1.038349 -0.180616\n H 2.614968 -0.034398 -0.928800\n H 2.614941 1.360962 1.810796\n H 3.388010 1.982146 0.327551\n H 2.706169 -1.345539 1.812674\n H 4.564110 -2.119389 -0.007013"
  },
  {
    "path": "test/qm7/3271.xyz",
    "content": "17\ncharge = 0\n C 0.877657 0.010872 0.136765\n C 2.384880 0.017996 0.088938\n C 3.177738 1.097376 0.859837\n C 4.240551 0.037518 1.194886\n O 5.231232 -0.095124 0.194354\n C 3.172145 -1.033177 0.903984\n O 3.580086 -2.226637 0.319250\n H 0.454141 0.871642 -0.388351\n H 0.518146 0.042711 1.170108\n H 0.475932 -0.892993 -0.328874\n H 2.739677 -0.016761 -0.945203\n H 2.649377 1.427394 1.758454\n H 3.517599 1.974869 0.306258\n H 4.694574 0.054072 2.191514\n H 5.809618 0.670082 0.222835\n H 2.625657 -1.281269 1.819296\n H 4.311391 -2.006560 -0.269532"
  },
  {
    "path": "test/qm7/3272.xyz",
    "content": "15\ncharge = 0\n C 0.889920 -0.115130 0.569523\n C 2.235965 0.063145 -0.111380\n C 3.158754 1.153456 0.501624\n C 3.916205 0.058509 1.309468\n O 5.293906 0.087935 1.465600\n C 3.326829 -0.917112 0.308667\n O 3.786710 -1.909199 -0.178718\n H 0.239733 0.734955 0.350457\n H 0.991656 -0.185008 1.655245\n H 0.392432 -1.021634 0.218835\n H 2.113376 0.105884 -1.195946\n H 2.673599 1.931266 1.090754\n H 3.812556 1.603900 -0.245688\n H 3.435219 -0.056697 2.288763\n H 5.669659 -0.561569 0.860395"
  },
  {
    "path": "test/qm7/3273.xyz",
    "content": "15\ncharge = 0\n C 0.872891 -0.058388 0.009507\n C 2.383650 0.029389 0.044731\n C 2.994917 1.155096 0.866773\n C 4.347003 0.570800 1.247780\n O 4.142831 -0.842317 1.330982\n C 3.033207 -1.203815 0.650170\n O 2.674653 -2.339025 0.568576\n H 0.443079 0.799878 -0.510808\n H 0.462667 -0.084063 1.021967\n H 0.558157 -0.969360 -0.501292\n H 2.769447 0.079514 -0.982992\n H 2.390938 1.329808 1.762157\n H 3.083772 2.098824 0.327932\n H 4.721906 0.909475 2.213362\n H 5.108383 0.766883 0.485845"
  },
  {
    "path": "test/qm7/3274.xyz",
    "content": "19\ncharge = 0\n C 0.987169 0.065039 0.287597\n C 2.498618 0.018091 0.096407\n C 2.995030 -1.371554 -0.312468\n C 2.697527 -1.670359 -1.771528\n O 3.236482 -0.686785 -2.626617\n C 2.693596 0.586619 -2.356829\n C 2.990837 1.035511 -0.936691\n H 0.670168 -0.649476 1.051937\n H 0.442072 -0.173479 -0.628493\n H 0.667191 1.059918 0.608641\n H 2.954786 0.268931 1.060609\n H 2.544484 -2.143550 0.320398\n H 4.079158 -1.426285 -0.167995\n H 1.611606 -1.750342 -1.939037\n H 3.146436 -2.619171 -2.072976\n H 1.607562 0.571572 -2.541178\n H 3.139661 1.270819 -3.081765\n H 2.537238 2.016296 -0.758373\n H 4.074658 1.157094 -0.837941"
  },
  {
    "path": "test/qm7/3275.xyz",
    "content": "17\ncharge = 0\n C 1.061714 -0.027740 0.140706\n C 2.389472 -0.040870 0.105842\n C 3.203755 -1.298442 0.068963\n C 4.186178 -1.244436 -1.097564\n O 4.983104 -0.085062 -1.051363\n C 4.208191 1.086906 -1.137255\n C 3.227338 1.199121 0.026443\n H 0.487380 -0.947539 0.175761\n H 0.504857 0.903398 0.144249\n H 2.564696 -2.181203 -0.015311\n H 3.782855 -1.388571 0.996148\n H 3.631658 -1.280088 -2.048421\n H 4.872131 -2.093468 -1.070923\n H 3.654137 1.100635 -2.088952\n H 4.910059 1.923252 -1.139307\n H 2.605029 2.090409 -0.088034\n H 3.808334 1.309808 0.950208"
  },
  {
    "path": "test/qm7/3276.xyz",
    "content": "13\ncharge = 0\n C 0.946891 0.042170 -0.191164\n C 2.279424 0.047272 -0.027529\n C 3.077925 1.257896 0.069921\n C 4.400795 1.208299 0.232421\n O 5.114739 0.058131 0.320700\n C 4.409355 -1.097470 0.234630\n C 3.086890 -1.157200 0.072236\n H 0.386366 0.966192 -0.260461\n H 0.393240 -0.886119 -0.258686\n H 2.601280 2.228633 0.010878\n H 5.042280 2.075529 0.310761\n H 5.057259 -1.959763 0.314628\n H 2.617467 -2.131561 0.015056"
  },
  {
    "path": "test/qm7/3277.xyz",
    "content": "13\ncharge = 0\n C 1.104635 0.062188 -0.254587\n C 2.416704 0.030812 -0.025748\n C 3.307199 -1.175157 0.073897\n C 4.692350 -0.597631 0.344233\n O 5.708367 -1.229396 0.492911\n C 4.542167 0.868505 0.386728\n C 3.258491 1.200857 0.177000\n H 0.527955 -0.844015 -0.398396\n H 0.569611 1.004121 -0.304241\n H 3.326436 -1.766635 -0.845020\n H 3.022396 -1.848072 0.886728\n H 5.372158 1.538923 0.563924\n H 2.861829 2.209689 0.154761"
  },
  {
    "path": "test/qm7/3278.xyz",
    "content": "15\ncharge = 0\n C 0.970386 -0.018216 0.360460\n C 2.274404 -0.002340 0.074436\n C 3.016327 1.249674 -0.305671\n C 4.432287 1.191755 0.229735\n O 5.132879 0.040662 -0.231785\n C 4.431054 -1.104060 -0.155609\n C 3.108184 -1.188232 0.042072\n H 0.381372 0.891769 0.362078\n H 0.456623 -0.944152 0.593542\n H 2.513354 2.142262 0.072985\n H 3.053068 1.330415 -1.398347\n H 4.418317 1.160935 1.326346\n H 5.025783 2.048065 -0.091088\n H 5.068790 -1.973032 -0.270719\n H 2.659383 -2.169794 0.130845"
  },
  {
    "path": "test/qm7/3279.xyz",
    "content": "17\ncharge = 0\n C 0.953357 0.070991 -0.141800\n C 2.443756 0.085333 -0.057287\n C 3.165464 1.201206 -0.111499\n C 4.653433 1.213459 0.028388\n O 5.184329 -0.011818 0.468203\n C 4.616926 -1.105520 -0.213852\n C 3.138136 -1.236752 0.096406\n H 0.544443 1.078736 -0.231155\n H 0.517808 -0.397039 0.747921\n H 0.613792 -0.516878 -1.001426\n H 2.681697 2.164140 -0.254809\n H 4.956651 1.960313 0.768797\n H 5.119139 1.508168 -0.928899\n H 5.172605 -1.990015 0.103480\n H 4.758971 -0.986763 -1.299420\n H 2.994640 -1.618074 1.115150\n H 2.685265 -1.976156 -0.575188"
  },
  {
    "path": "test/qm7/3280.xyz",
    "content": "17\ncharge = 0\n C 0.991699 0.167074 0.120477\n C 2.464414 0.113422 -0.052685\n C 3.252071 -0.950272 -0.210223\n C 2.949381 -2.397519 -0.266234\n O 4.581179 -0.658951 -0.344711\n C 4.726020 0.766266 -0.273773\n C 3.321640 1.349884 -0.072901\n H 0.541880 -0.827081 0.109531\n H 0.516602 0.754966 -0.673626\n H 0.717466 0.644902 1.068332\n H 1.881801 -2.581723 -0.154903\n H 3.482186 -2.929779 0.526842\n H 3.281271 -2.820254 -1.218751\n H 5.194270 1.103289 -1.201623\n H 5.400866 0.994888 0.554454\n H 3.035864 2.031722 -0.882264\n H 3.238199 1.919565 0.859958"
  },
  {
    "path": "test/qm7/3281.xyz",
    "content": "15\ncharge = 0\n C 1.054933 0.048255 0.192930\n C 2.531407 0.010600 0.060404\n C 3.307482 -1.077432 -0.028709\n C 4.721541 -0.704273 -0.148246\n O 5.669383 -1.445102 -0.245728\n C 4.785166 0.818976 -0.126575\n C 3.336707 1.279669 0.011810\n H 0.620213 -0.950937 0.213537\n H 0.609427 0.606434 -0.637028\n H 0.765260 0.574628 1.108295\n H 2.972768 -2.106892 -0.017460\n H 5.263611 1.168318 -1.043789\n H 5.420876 1.137279 0.702129\n H 3.007644 1.905514 -0.824685\n H 3.163771 1.872854 0.916214"
  },
  {
    "path": "test/qm7/3282.xyz",
    "content": "13\ncharge = 0\n C 1.045952 -0.052002 0.029156\n C 2.523056 -0.150344 0.030167\n C 3.296572 -1.240598 0.030756\n C 4.719763 -0.795793 0.031761\n O 5.705446 -1.487324 0.032410\n C 4.681827 0.709789 0.031504\n C 3.401141 1.068139 0.030666\n H 0.573377 -1.033925 0.028916\n H 0.698441 0.503856 -0.848298\n H 0.697246 0.504002 0.906044\n H 2.993105 -2.277185 0.030606\n H 5.564718 1.331488 0.031993\n H 3.005754 2.076697 0.030310"
  },
  {
    "path": "test/qm7/3283.xyz",
    "content": "17\ncharge = 0\n C 1.066750 -0.037975 0.091648\n C 2.551634 -0.056018 0.017003\n C 3.343306 -1.127122 -0.042918\n C 4.798638 -0.769530 -0.012449\n O 5.405618 -1.145120 1.219494\n C 4.786696 0.748632 -0.267208\n C 3.354759 1.216577 0.022489\n H 0.649444 -1.045699 0.102974\n H 0.640279 0.501908 -0.760159\n H 0.727954 0.485830 0.991855\n H 3.000101 -2.156061 -0.033638\n H 5.386650 -1.296009 -0.768555\n H 4.798171 -0.901517 1.924455\n H 5.032279 0.941632 -1.314168\n H 5.544854 1.243936 0.341238\n H 2.990289 1.926798 -0.726661\n H 3.255077 1.725218 0.989691"
  },
  {
    "path": "test/qm7/3284.xyz",
    "content": "15\ncharge = 0\n C 0.993794 0.142324 0.071039\n C 2.477032 0.074434 -0.001108\n C 3.257612 -1.011202 -0.086165\n C 4.705077 -0.603322 -0.066943\n O 5.532150 -1.175255 -1.057407\n C 4.627236 0.901247 -0.055874\n C 3.346051 1.270444 0.016858\n H 0.544465 -0.848677 -0.001114\n H 0.591440 0.762995 -0.736072\n H 0.667159 0.598094 1.011116\n H 2.935719 -2.043844 -0.121420\n H 5.141778 -0.923849 0.891022\n H 5.163033 -0.934095 -1.912174\n H 5.500630 1.539016 -0.071462\n H 2.971745 2.285481 0.083093"
  },
  {
    "path": "test/qm7/3285.xyz",
    "content": "15\ncharge = 0\n C 0.887995 -0.128556 -0.007917\n C 2.379260 -0.070196 -0.016551\n C 3.066698 1.072033 -0.030040\n C 4.560285 1.116290 -0.038596\n O 5.203470 -0.166578 -0.031012\n C 4.461244 -1.283818 -0.017481\n C 3.128115 -1.321482 -0.009962\n H 0.446370 0.868711 -0.013946\n H 0.526354 -0.661587 0.877265\n H 0.516770 -0.676451 -0.879959\n H 2.561841 2.033170 -0.035473\n H 4.939650 1.663904 0.834788\n H 4.930021 1.648690 -0.925417\n H 5.089390 -2.167135 -0.013326\n H 2.621838 -2.277196 0.000929"
  },
  {
    "path": "test/qm7/3286.xyz",
    "content": "17\ncharge = 0\n C 0.834707 -0.050452 -0.085037\n C 2.360638 -0.001039 -0.017175\n C 2.936689 0.180627 -1.420948\n C 2.939120 -1.262908 0.674711\n O 3.640688 -0.844214 1.856061\n C 3.532242 0.505210 1.917575\n C 2.846422 1.067264 0.932456\n H 0.498271 -0.879036 -0.716484\n H 0.434054 0.874189 -0.509080\n H 0.404273 -0.179655 0.910281\n H 2.637799 -0.644202 -2.075766\n H 4.027706 0.219331 -1.392567\n H 2.577167 1.109515 -1.871732\n H 3.648752 -1.793656 0.034317\n H 2.154432 -1.960022 0.980682\n H 4.022395 0.957906 2.769094\n H 2.656854 2.124233 0.815922"
  },
  {
    "path": "test/qm7/3287.xyz",
    "content": "19\ncharge = 0\n C 0.784315 -0.225361 -0.905493\n C 2.169984 -0.125492 -0.318781\n C 2.249740 -0.141271 1.192908\n C 1.699411 -1.402870 1.836083\n O 2.393030 -2.569922 1.449621\n C 3.300880 -0.755780 -1.093454\n C 3.157090 0.736822 -1.043064\n H 0.296204 -1.170098 -0.648809\n H 0.818409 -0.160465 -1.995366\n H 0.146691 0.586594 -0.542272\n H 1.696150 0.718759 1.590669\n H 3.293947 -0.017402 1.498793\n H 0.625647 -1.500457 1.620043\n H 1.799802 -1.335985 2.922098\n H 2.444492 -2.570477 0.489642\n H 3.064650 -1.254612 -2.026549\n H 4.121974 -1.198357 -0.541602\n H 2.824540 1.244306 -1.940754\n H 3.875844 1.293567 -0.453303"
  },
  {
    "path": "test/qm7/3288.xyz",
    "content": "15\ncharge = 0\n C 0.871557 -0.053740 -0.307338\n C 2.390324 -0.048381 -0.116336\n C 2.856850 1.165333 0.632148\n C 3.513360 1.101245 1.782686\n O 3.870572 -0.051596 2.414078\n C 3.522534 -1.202670 1.774392\n C 2.866522 -1.263699 0.623404\n H 0.546397 0.831439 -0.860798\n H 0.363298 -0.059242 0.659442\n H 0.553440 -0.937476 -0.867162\n H 2.836674 -0.042981 -1.122404\n H 2.636759 2.148609 0.231585\n H 3.842299 1.967805 2.341144\n H 3.858379 -2.070581 2.326606\n H 2.654256 -2.245786 0.215765"
  },
  {
    "path": "test/qm7/3289.xyz",
    "content": "15\ncharge = 0\n C 0.965876 0.095485 -0.317689\n C 2.456028 0.040822 -0.001997\n C 2.916568 -1.252712 0.677422\n C 3.640779 -0.825541 1.947609\n O 4.196117 -1.558519 2.727565\n C 3.527144 0.642002 2.033263\n C 2.880557 1.109490 0.965241\n H 0.691861 -0.685295 -1.030567\n H 0.687931 1.059067 -0.752249\n H 0.371916 -0.049321 0.588696\n H 3.004871 0.192075 -0.940497\n H 3.583053 -1.861213 0.063165\n H 2.073667 -1.890187 0.958870\n H 3.930835 1.214292 2.857971\n H 2.661587 2.156263 0.778387"
  },
  {
    "path": "test/qm7/3290.xyz",
    "content": "17\ncharge = 0\n C 1.003637 0.030930 -0.014689\n C 2.525471 -0.020744 0.104191\n C 3.042072 -1.306677 0.777408\n C 3.444126 -0.927247 2.215336\n O 4.633836 -1.548517 2.665465\n C 3.519375 0.571971 2.160256\n C 3.049732 1.054289 1.016155\n H 0.638206 -0.754918 -0.680578\n H 0.669295 0.991445 -0.415286\n H 0.532909 -0.104173 0.962961\n H 2.942893 0.091270 -0.903403\n H 3.940298 -1.665157 0.266274\n H 2.313290 -2.118970 0.746415\n H 2.690558 -1.247850 2.943033\n H 5.354808 -1.231004 2.113001\n H 3.899414 1.156576 2.990483\n H 2.984972 2.107876 0.763877"
  },
  {
    "path": "test/qm7/3291.xyz",
    "content": "17\ncharge = 0\n C 0.968109 0.067021 -0.174635\n C 2.470420 -0.021650 0.080441\n C 3.221936 1.228914 -0.381160\n C 3.533320 1.144173 -1.860815\n O 4.357052 0.028337 -2.166766\n C 3.975488 -1.119837 -1.565828\n C 3.096842 -1.218366 -0.570089\n H 0.522950 0.885537 0.398588\n H 0.465817 -0.859688 0.113423\n H 0.757061 0.235630 -1.233862\n H 2.611294 -0.118970 1.164288\n H 4.163829 1.321588 0.167759\n H 2.637881 2.132794 -0.183799\n H 4.077836 2.021579 -2.211664\n H 2.606944 1.056916 -2.443527\n H 4.483528 -1.977173 -1.992853\n H 2.862484 -2.208493 -0.196411"
  },
  {
    "path": "test/qm7/3292.xyz",
    "content": "13\ncharge = 0\n C 1.035058 -0.061326 0.087906\n C 2.506216 0.079159 0.093506\n C 3.331929 1.157970 0.095687\n C 4.661514 0.637427 0.101369\n O 5.827023 1.326440 0.105246\n C 4.550622 -0.712502 0.102237\n O 3.230920 -1.056112 0.097424\n H 0.567184 0.922886 0.085140\n H 0.686152 -0.606426 0.969419\n H 0.693031 -0.608115 -0.795256\n H 3.030263 2.194741 0.093513\n H 5.633592 2.266111 0.103605\n H 5.267785 -1.513972 0.105804"
  },
  {
    "path": "test/qm7/3293.xyz",
    "content": "17\ncharge = 0\n C 0.926006 0.151631 0.077959\n C 2.429871 0.081111 -0.133211\n C 2.939815 -1.313950 -0.490278\n C 2.668083 -1.622974 -1.951453\n O 3.179262 -0.589238 -2.768720\n C 2.599930 0.631253 -2.422091\n O 2.879794 1.016818 -1.111796\n H 0.646721 -0.447402 0.948156\n H 0.358507 -0.223155 -0.776028\n H 0.623776 1.184216 0.261886\n H 2.916111 0.409867 0.789049\n H 2.476381 -2.066498 0.154378\n H 4.019869 -1.347730 -0.324957\n H 1.589437 -1.740539 -2.138747\n H 3.161834 -2.545041 -2.261931\n H 1.509570 0.577245 -2.586244\n H 3.033933 1.391996 -3.070482"
  },
  {
    "path": "test/qm7/3294.xyz",
    "content": "15\ncharge = 0\n C 1.008423 0.044283 0.006947\n C 2.322861 -0.036206 -0.154330\n C 3.131464 -1.297208 -0.146939\n C 4.176681 -1.250055 -1.249857\n O 4.902849 -0.039245 -1.161505\n C 4.049615 1.043990 -1.290731\n O 3.068414 1.105201 -0.276817\n H 0.422656 -0.849878 0.171926\n H 0.508246 1.004087 0.008208\n H 2.482133 -2.167348 -0.256459\n H 3.650217 -1.373756 0.815032\n H 3.697186 -1.321717 -2.237633\n H 4.899465 -2.061093 -1.156246\n H 3.540103 1.011717 -2.268483\n H 4.644687 1.950728 -1.196813"
  },
  {
    "path": "test/qm7/3295.xyz",
    "content": "13\ncharge = 0\n C 1.004609 -0.070559 0.223829\n C 2.282976 0.065407 -0.097677\n C 3.102277 1.318276 -0.141796\n C 4.471269 0.846949 -0.572339\n O 5.453579 1.510230 -0.742714\n C 4.374153 -0.653129 -0.755149\n O 3.046141 -1.016642 -0.451354\n H 0.421207 0.796208 0.499651\n H 0.527863 -1.041482 0.215826\n H 3.172952 1.818190 0.827581\n H 2.723621 2.052816 -0.857094\n H 5.074066 -1.163487 -0.085313\n H 4.620156 -0.926876 -1.786451"
  },
  {
    "path": "test/qm7/3296.xyz",
    "content": "15\ncharge = 0\n C 1.015303 -0.182250 0.022770\n C 2.495144 -0.064715 0.038357\n C 3.201780 1.052034 -0.140124\n C 4.684736 1.062462 0.030760\n O 5.140553 -0.175255 0.550517\n C 4.479001 -1.234254 -0.046223\n O 3.104695 -1.260443 0.271600\n H 0.551383 0.789093 -0.144614\n H 0.661305 -0.581878 0.977251\n H 0.691693 -0.874548 -0.759181\n H 2.691243 1.980654 -0.360699\n H 4.986246 1.820285 0.759529\n H 5.206033 1.291074 -0.912213\n H 4.906704 -2.158195 0.339296\n H 4.573371 -1.183275 -1.142426"
  },
  {
    "path": "test/qm7/3297.xyz",
    "content": "15\ncharge = 0\n C 0.898896 0.198860 0.096861\n C 2.350494 0.002525 -0.059046\n C 3.121107 -1.074072 -0.152282\n C 2.845841 -2.521150 -0.138691\n O 4.447457 -0.701693 -0.288779\n C 4.459203 0.712465 -0.274837\n O 3.122221 1.149751 -0.128438\n H 0.386087 -0.761801 0.140827\n H 0.489211 0.772260 -0.740336\n H 0.675006 0.753338 1.013352\n H 1.777490 -2.705690 -0.027573\n H 3.369884 -3.011642 0.687338\n H 3.184226 -2.992788 -1.066364\n H 4.871662 1.089532 -1.219789\n H 5.061404 1.070306 0.570466"
  },
  {
    "path": "test/qm7/3298.xyz",
    "content": "15\ncharge = 0\n C 1.119556 0.143429 -0.055646\n C 2.590233 0.003020 -0.131240\n C 3.367989 -1.084081 -0.140123\n C 4.800150 -0.655082 -0.102384\n O 5.426267 -0.917066 1.145859\n C 4.647836 0.837514 -0.421823\n O 3.272035 1.174677 -0.195565\n H 0.642264 -0.832344 0.021270\n H 0.740179 0.658016 -0.942268\n H 0.841369 0.746316 0.812874\n H 3.026323 -2.106258 -0.082883\n H 5.437477 -1.146906 -0.840435\n H 4.764643 -0.777356 1.830496\n H 4.871494 1.043060 -1.472664\n H 5.274603 1.460560 0.216721"
  },
  {
    "path": "test/qm7/3299.xyz",
    "content": "17\ncharge = 0\n C 1.175220 -0.090888 0.135627\n C 2.673705 0.031747 -0.057052\n C 3.044632 0.201768 -1.519717\n C 3.300715 1.123539 0.825237\n O 4.525328 0.561177 1.239033\n C 4.210731 -0.783806 1.445475\n O 3.319509 -1.156241 0.428490\n H 0.668961 0.828870 -0.169967\n H 0.936067 -0.285759 1.183019\n H 0.780442 -0.912110 -0.465716\n H 2.532004 1.063289 -1.955428\n H 2.761843 -0.689448 -2.083340\n H 4.122250 0.344976 -1.620314\n H 2.660859 1.338895 1.693392\n H 3.504494 2.050374 0.288761\n H 3.737804 -0.920132 2.433846\n H 5.123237 -1.379970 1.378663"
  },
  {
    "path": "test/qm7/3300.xyz",
    "content": "17\ncharge = 0\n C 1.002868 -0.423854 -1.255275\n C 2.248857 -0.427074 -0.418282\n C 2.117267 -0.034146 1.033644\n C 1.424535 -1.054374 1.923894\n O 0.049440 -1.234127 1.650415\n C 3.384989 -1.260093 -0.811271\n O 3.393112 0.135362 -1.064808\n H 0.268361 -1.123406 -0.853773\n H 1.237611 -0.692109 -2.286227\n H 0.553908 0.573868 -1.256404\n H 1.593478 0.928379 1.103415\n H 3.125256 0.135234 1.424854\n H 1.574352 -0.771353 2.974440\n H 1.881434 -2.038236 1.787917\n H -0.405388 -0.407530 1.831505\n H 3.305913 -1.893882 -1.691726\n H 4.093796 -1.599148 -0.057818"
  },
  {
    "path": "test/qm7/3301.xyz",
    "content": "15\ncharge = 0\n C 1.038527 -0.015855 0.115397\n C 2.539443 0.023013 0.214240\n C 3.132915 1.239520 0.911405\n C 4.409497 0.688742 1.511233\n O 5.338046 1.303047 1.954815\n C 4.292268 -0.823231 1.421583\n O 2.977193 -1.084345 1.004361\n H 0.675310 0.805686 -0.505833\n H 0.591083 0.071750 1.108111\n H 0.709482 -0.956209 -0.330257\n H 2.980059 -0.067009 -0.791949\n H 2.485095 1.566808 1.732993\n H 3.333615 2.097538 0.270063\n H 4.482406 -1.301680 2.384223\n H 5.038863 -1.189196 0.698725"
  },
  {
    "path": "test/qm7/3302.xyz",
    "content": "17\ncharge = 0\n C 0.838935 0.009679 0.087373\n C 2.345007 0.068405 0.073410\n C 2.968555 1.213881 0.855533\n C 4.367330 0.690740 1.119587\n O 5.149496 0.981888 -0.025492\n C 4.111296 -0.807597 1.297771\n O 2.863216 -1.102045 0.701701\n H 0.419625 0.886284 -0.412260\n H 0.466534 -0.020566 1.114300\n H 0.484147 -0.881662 -0.433301\n H 2.706286 0.106241 -0.964380\n H 2.433009 1.353903 1.799422\n H 2.989064 2.159084 0.312546\n H 4.823175 1.131726 2.014421\n H 5.991723 0.527285 0.054331\n H 4.070566 -1.082405 2.358159\n H 4.907848 -1.395740 0.823358"
  },
  {
    "path": "test/qm7/3303.xyz",
    "content": "13\ncharge = 0\n C 0.936658 0.100012 0.078651\n C 2.415771 0.017692 0.062154\n C 3.211124 -1.046397 -0.026340\n C 4.614395 -0.606411 -0.002103\n O 5.623440 -1.242810 -0.057684\n O 4.616219 0.758135 0.105554\n C 3.285998 1.230479 0.151563\n H 0.480064 -0.886568 0.004594\n H 0.573058 0.713152 -0.751791\n H 0.584996 0.576190 0.999173\n H 2.934200 -2.087138 -0.105624\n H 3.116588 1.921555 -0.682384\n H 3.128388 1.782719 1.085348"
  },
  {
    "path": "test/qm7/3304.xyz",
    "content": "17\ncharge = 0\n C 0.956828 0.253294 -0.302337\n C 2.379623 -0.115035 0.008217\n C 3.162350 -0.885363 -0.957314\n O 3.355860 0.515272 -0.816229\n C 2.723549 -0.173049 1.463152\n C 4.135062 -0.010897 1.922738\n C 3.139531 1.081437 2.171490\n H 0.794622 0.295072 -1.380187\n H 0.718349 1.230853 0.124141\n H 0.267544 -0.478429 0.127231\n H 2.707101 -1.196446 -1.894996\n H 3.985177 -1.502578 -0.604051\n H 2.101121 -0.859867 2.028710\n H 4.880550 0.176708 1.159960\n H 4.469813 -0.607270 2.762121\n H 3.237868 1.977653 1.570693\n H 2.786242 1.244626 3.181861"
  },
  {
    "path": "test/qm7/3305.xyz",
    "content": "15\ncharge = 0\n C 0.931310 0.269732 -0.133022\n C 2.332676 -0.196116 0.134354\n C 3.081233 -0.951220 -0.869493\n O 3.342738 0.424984 -0.648428\n C 2.670314 -0.399857 1.576387\n C 3.953278 0.001615 2.136473\n O 2.781961 0.770822 2.369502\n H 0.768486 0.397145 -1.203744\n H 0.756923 1.225929 0.365194\n H 0.204040 -0.450981 0.249925\n H 2.605571 -1.188855 -1.818352\n H 3.871850 -1.629740 -0.556016\n H 2.121181 -1.209559 2.058249\n H 4.683470 0.466443 1.481111\n H 4.343469 -0.522430 3.005560"
  },
  {
    "path": "test/qm7/3306.xyz",
    "content": "19\ncharge = 0\n C 0.965443 0.177673 -0.247908\n C 2.455463 0.232826 -0.031860\n C 2.832356 0.034349 1.413271\n O 3.240406 -0.498323 -0.977169\n C 3.351888 0.927121 -0.979435\n C 2.821969 1.615628 -2.210284\n C 4.688922 1.472175 -0.549162\n H 0.571939 -0.759140 0.156323\n H 0.694524 0.225148 -1.299930\n H 0.470588 0.998822 0.278073\n H 2.397796 -0.900024 1.779293\n H 2.436030 0.846972 2.028407\n H 3.908410 -0.019903 1.560092\n H 1.903942 1.163836 -2.578390\n H 3.566019 1.558931 -3.009685\n H 2.634135 2.673640 -2.007422\n H 5.118776 0.915748 0.280305\n H 4.599467 2.522140 -0.256940\n H 5.391217 1.420161 -1.385789"
  },
  {
    "path": "test/qm7/3307.xyz",
    "content": "17\ncharge = 0\n C 0.822933 0.000980 0.240192\n C 2.308786 0.124050 -0.067098\n C 3.021050 1.141060 0.839999\n O 3.551665 0.097953 1.666742\n C 3.152521 -0.901392 0.724122\n C 2.541197 0.173100 -1.538787\n C 3.057694 1.179146 -2.230055\n H 0.661697 -0.093954 1.316976\n H 0.395572 -0.880149 -0.246800\n H 0.279274 0.879475 -0.116069\n H 2.376542 1.824408 1.401315\n H 3.821648 1.709637 0.354786\n H 2.604134 -1.722537 1.197143\n H 4.009843 -1.300146 0.169487\n H 2.221701 -0.719688 -2.076640\n H 3.384977 2.098467 -1.756152\n H 3.169965 1.120688 -3.306261"
  },
  {
    "path": "test/qm7/3308.xyz",
    "content": "15\ncharge = 0\n C 0.809121 0.025344 0.131269\n C 2.313534 0.025415 -0.100103\n C 3.064741 1.048566 0.784121\n O 3.472586 0.024943 1.695602\n C 3.064784 -0.998195 0.783556\n C 2.645800 0.025836 -1.509826\n C 2.922512 0.026107 -2.678743\n H 0.599321 0.025027 1.203405\n H 0.349761 -0.858837 -0.315269\n H 0.349789 0.909814 -0.314734\n H 2.443468 1.810441 1.264071\n H 3.919143 1.519335 0.287338\n H 2.443559 -1.760366 1.263087\n H 3.919207 -1.468612 0.286473\n H 3.169763 0.026480 -3.713957"
  },
  {
    "path": "test/qm7/3309.xyz",
    "content": "19\ncharge = 0\n C 0.952845 0.097004 0.051760\n C 2.451782 0.012408 -0.016048\n C 3.135245 -0.749263 -1.109408\n O 2.311669 -1.349129 -2.059696\n C 3.273821 0.751213 -1.050910\n C 2.582012 1.586499 -2.094743\n C 4.602952 1.299267 -0.600773\n H 0.554144 -0.707019 0.675694\n H 0.495594 -0.002420 -0.931911\n H 0.630859 1.046629 0.487785\n H 2.931529 -0.068816 0.955653\n H 4.010532 -1.339552 -0.839877\n H 2.759251 -1.320191 -2.909423\n H 1.684760 1.104221 -2.481357\n H 3.252157 1.773864 -2.940306\n H 2.294075 2.559942 -1.686471\n H 5.083891 0.636044 0.122606\n H 4.482826 2.277188 -0.123435\n H 5.286844 1.424311 -1.446739"
  },
  {
    "path": "test/qm7/3310.xyz",
    "content": "17\ncharge = 0\n C 1.380610 -0.204171 0.377846\n C 2.769900 -0.117847 -0.186849\n C 3.048113 -0.499405 -1.593467\n O 1.983784 -0.970393 -2.349330\n C 3.106581 0.963707 -1.185289\n C 4.387028 1.689779 -1.187383\n C 5.467444 1.402354 -0.468327\n H 1.183380 -1.201408 0.779428\n H 0.632081 -0.005698 -0.389885\n H 1.247142 0.518403 1.186625\n H 3.561780 -0.357358 0.516196\n H 4.012012 -0.960500 -1.803277\n H 2.135222 -0.731252 -3.267492\n H 2.247021 1.532602 -1.527099\n H 4.441155 2.527312 -1.880189\n H 5.488815 0.590192 0.250746\n H 6.377431 1.980174 -0.574066"
  },
  {
    "path": "test/qm7/3311.xyz",
    "content": "15\ncharge = 0\n C 0.935276 0.057348 -0.005266\n C 2.431892 -0.022596 -0.079403\n C 3.111233 -0.758437 -1.174249\n O 2.306102 -1.383196 -2.114292\n C 3.174659 0.757396 -1.153724\n C 4.400353 1.428667 -0.863131\n C 5.439626 1.978982 -0.611222\n H 0.530407 -0.796608 0.543568\n H 0.491249 0.049188 -1.001022\n H 0.621601 0.968938 0.508620\n H 2.945312 -0.058854 0.875556\n H 4.035197 -1.277289 -0.929828\n H 2.770766 -1.389938 -2.955543\n H 2.531273 1.237656 -1.885083\n H 6.356033 2.471454 -0.388482"
  },
  {
    "path": "test/qm7/3312.xyz",
    "content": "19\ncharge = 0\n C 0.965838 0.060716 0.057063\n C 2.470279 -0.058852 0.036607\n C 3.306720 0.933287 0.844137\n O 4.091216 -0.116526 1.418021\n C 3.198858 -1.131833 0.889216\n C 2.391748 -1.751039 2.010815\n C 3.968776 -2.174558 0.114761\n H 0.645150 0.953244 -0.487271\n H 0.577090 0.138834 1.074825\n H 0.489097 -0.799735 -0.420186\n H 2.823072 -0.115054 -0.996684\n H 2.735199 1.477329 1.608182\n H 3.918844 1.647014 0.284960\n H 1.883998 -0.989159 2.604478\n H 3.058887 -2.304696 2.675769\n H 1.641602 -2.445422 1.623054\n H 4.578240 -1.704373 -0.659202\n H 3.284967 -2.883812 -0.360169\n H 4.631109 -2.733455 0.780924"
  },
  {
    "path": "test/qm7/3313.xyz",
    "content": "17\ncharge = 0\n C 0.934051 -0.038353 0.270817\n C 2.434290 0.022468 0.135397\n C 3.211809 1.130278 0.849936\n O 4.127487 0.180989 1.412718\n C 3.291517 -0.920655 1.006163\n C 4.038678 -2.014061 0.339844\n C 3.908654 -3.296500 0.649919\n H 0.452792 0.772444 -0.282647\n H 0.630630 0.045000 1.318106\n H 0.541965 -0.981451 -0.119084\n H 2.731562 -0.054408 -0.913802\n H 2.634163 1.644134 1.629580\n H 3.720036 1.874220 0.230341\n H 2.727377 -1.316436 1.863101\n H 4.710557 -1.705226 -0.458464\n H 3.253943 -3.617247 1.454571\n H 4.446399 -4.070905 0.115406"
  },
  {
    "path": "test/qm7/3314.xyz",
    "content": "15\ncharge = 0\n C 0.816341 0.013585 0.133877\n C 2.320935 -0.058151 0.083579\n C 3.146687 0.929447 0.913135\n O 3.919427 -0.131643 1.494903\n C 3.031547 -1.122689 0.949355\n C 3.702568 -2.218715 0.280553\n C 4.236252 -3.131698 -0.287857\n H 0.449734 0.902908 -0.385201\n H 0.457490 0.056522 1.165929\n H 0.363990 -0.858180 -0.345683\n H 2.677643 -0.109672 -0.946353\n H 2.565099 1.465767 1.673371\n H 3.774488 1.639472 0.369008\n H 2.374868 -1.524802 1.733917\n H 4.718633 -3.938651 -0.787043"
  },
  {
    "path": "test/qm7/3315.xyz",
    "content": "17\ncharge = 0\n C 0.832683 0.045182 0.232823\n C 2.332383 -0.081591 0.124200\n C 3.201328 0.927583 0.884881\n O 3.916873 -0.120145 1.557835\n C 3.045001 -1.116871 1.006490\n C 3.813135 -2.228971 0.332175\n O 2.949479 -3.178928 -0.254666\n H 0.470656 0.927467 -0.301953\n H 0.520812 0.137155 1.277200\n H 0.334476 -0.828776 -0.193980\n H 2.633281 -0.184569 -0.921318\n H 2.644539 1.552500 1.593710\n H 3.868234 1.561578 0.293603\n H 2.387956 -1.539381 1.784486\n H 4.499971 -2.688109 1.056157\n H 4.419010 -1.815363 -0.477677\n H 2.490513 -3.648161 0.446735"
  },
  {
    "path": "test/qm7/3316.xyz",
    "content": "17\ncharge = 0\n C 1.396063 1.168381 0.732626\n C 2.604345 0.284957 0.615799\n C 2.392278 -1.137362 1.053856\n O 3.838451 0.858124 1.063761\n C 3.698280 0.568231 -0.318085\n C 3.752704 1.735362 -1.255999\n O 3.283463 1.290768 -2.512782\n H 0.591240 0.798084 0.092843\n H 1.613588 2.198985 0.456908\n H 1.034263 1.165796 1.764456\n H 1.623668 -1.617682 0.443039\n H 2.064233 -1.169259 2.096486\n H 3.315971 -1.710845 0.967002\n H 4.282505 -0.286162 -0.663162\n H 4.794734 2.079130 -1.317825\n H 3.153590 2.565898 -0.866681\n H 3.463726 1.970503 -3.165243"
  },
  {
    "path": "test/qm7/3317.xyz",
    "content": "15\ncharge = 0\n C 0.921915 0.204502 0.092882\n C 2.422794 0.095586 0.011281\n C 3.278163 1.031379 0.895222\n O 4.000984 -0.064268 1.460785\n C 3.127094 -1.006255 0.834948\n C 2.934213 0.099656 -1.401921\n O 2.248738 0.179770 -2.382722\n H 0.590805 0.198139 1.133248\n H 0.443138 -0.625293 -0.430877\n H 0.573027 1.125317 -0.378806\n H 2.686529 1.569645 1.644353\n H 3.938181 1.736711 0.379584\n H 2.459344 -1.494564 1.553725\n H 3.678212 -1.769649 0.275923\n H 4.041962 0.019915 -1.485014"
  },
  {
    "path": "test/qm7/3318.xyz",
    "content": "17\ncharge = 0\n C 0.920755 0.322655 -0.091297\n C 2.418720 0.217162 -0.096106\n C 3.117773 -0.717025 -1.024774\n O 2.324292 -1.488896 -1.868284\n C 3.224633 0.766678 -1.244591\n C 4.517014 1.484414 -0.996162\n O 4.354954 2.772989 -0.434325\n H 0.476924 -0.423321 0.572906\n H 0.512982 0.157021 -1.089081\n H 0.604880 1.310658 0.253076\n H 2.887952 0.327804 0.877224\n H 4.002619 -1.226066 -0.644910\n H 2.788771 -1.601530 -2.701573\n H 2.631114 1.132595 -2.080433\n H 5.102567 1.539601 -1.925525\n H 5.115790 0.925753 -0.271657\n H 3.781669 3.283057 -1.011977"
  },
  {
    "path": "test/qm7/3319.xyz",
    "content": "17\ncharge = 0\n C 0.629765 0.183412 -0.672574\n C 2.006650 0.567662 -0.209732\n C 3.214242 -0.251000 -0.573159\n O 2.999615 -1.368338 -1.373615\n C 3.059596 1.127068 -1.137092\n C 2.787515 1.331130 -2.597446\n O 3.954138 2.052268 -0.581314\n H 0.135365 -0.439003 0.077338\n H 0.661488 -0.391948 -1.597562\n H 0.005105 1.065669 -0.836761\n H 2.055202 0.982566 0.792841\n H 3.977206 -0.363091 0.194217\n H 3.777251 -1.499571 -1.922813\n H 2.201976 0.512839 -3.015731\n H 3.732482 1.396684 -3.143200\n H 2.237372 2.262249 -2.765946\n H 3.489930 2.887424 -0.469761"
  },
  {
    "path": "test/qm7/3320.xyz",
    "content": "15\ncharge = 0\n C 1.014598 0.183055 0.133799\n C 2.510417 0.086429 0.053195\n C 3.180784 -0.680082 -1.012201\n O 2.382516 -1.325826 -1.940558\n C 3.245641 0.842204 -1.046896\n C 4.515879 1.504989 -0.745434\n O 4.910513 2.516251 -1.265735\n H 0.610015 -0.638400 0.730016\n H 0.565049 0.126352 -0.857403\n H 0.712206 1.122654 0.601000\n H 3.025777 0.076553 1.009657\n H 4.102486 -1.197602 -0.752368\n H 2.838556 -1.333668 -2.786628\n H 2.627443 1.323031 -1.796760\n H 5.131921 0.992550 0.030634"
  },
  {
    "path": "test/qm7/3321.xyz",
    "content": "15\ncharge = 0\n C 0.944351 -0.016140 0.098788\n C 2.445786 -0.035027 -0.030834\n C 3.278484 1.026495 0.698122\n O 4.101774 0.023542 1.314143\n C 3.242111 -1.019897 0.856914\n C 3.965280 -2.108054 0.116885\n O 3.466129 -3.164485 -0.156051\n H 0.515178 0.822194 -0.456269\n H 0.641713 0.080587 1.144788\n H 0.506109 -0.935518 -0.296342\n H 2.739896 -0.123084 -1.080138\n H 2.714439 1.596115 1.446097\n H 3.863887 1.714470 0.082579\n H 2.644330 -1.461064 1.664614\n H 4.998543 -1.842324 -0.197505"
  },
  {
    "path": "test/qm7/3322.xyz",
    "content": "17\ncharge = 0\n C 1.051746 0.063806 0.277655\n C 2.533542 -0.117171 -0.013885\n C 2.920575 -1.561665 -0.373016\n O 3.051137 -1.622081 -1.787348\n C 3.436401 -0.357297 -2.243231\n C 2.315821 0.585231 -2.525508\n C 3.063031 0.657334 -1.216512\n H 0.766141 -0.479267 1.182258\n H 0.434491 -0.312546 -0.541263\n H 0.804376 1.117510 0.426874\n H 3.099038 0.198325 0.868047\n H 2.165553 -2.293870 -0.076447\n H 3.874496 -1.836571 0.097488\n H 4.362103 -0.333221 -2.808256\n H 1.318583 0.163772 -2.540624\n H 2.485325 1.388764 -3.232850\n H 3.685850 1.524945 -1.038592"
  },
  {
    "path": "test/qm7/3323.xyz",
    "content": "15\ncharge = 0\n C 1.095593 0.076653 0.524102\n C 2.313959 -0.051717 0.014884\n C 3.011012 -1.350871 -0.307229\n O 4.405220 -1.079491 -0.295925\n C 4.588179 0.294523 -0.462911\n C 3.961964 0.950521 -1.640240\n C 3.284564 1.017332 -0.279130\n H 0.493045 -0.789442 0.773829\n H 0.659573 1.051568 0.707497\n H 2.706769 -1.716227 -1.297538\n H 2.804721 -2.138251 0.420490\n H 5.527928 0.644019 -0.055713\n H 3.516606 0.333340 -2.411193\n H 4.408692 1.871125 -1.994831\n H 3.202866 1.970507 0.225999"
  },
  {
    "path": "test/qm7/3324.xyz",
    "content": "15\ncharge = 0\n C 1.105284 -0.122207 -0.136510\n C 2.571045 0.081720 -0.018843\n C 3.272472 1.183739 -0.289814\n O 4.611192 1.094120 -0.038938\n C 4.851943 -0.230328 0.367213\n C 4.581824 -1.328667 -0.601963\n C 3.533260 -0.959112 0.425108\n H 0.601881 0.792363 -0.454997\n H 0.671052 -0.426944 0.821715\n H 0.865639 -0.910699 -0.857786\n H 2.943559 2.137438 -0.678149\n H 5.644622 -0.309179 1.099038\n H 5.138666 -2.243411 -0.440269\n H 4.383680 -1.074579 -1.636275\n H 3.267184 -1.661864 1.206969"
  },
  {
    "path": "test/qm7/3325.xyz",
    "content": "15\ncharge = 0\n C 1.018331 0.103234 0.044672\n C 2.505703 0.069444 0.049436\n C 3.357629 1.122432 0.055582\n O 4.644788 0.708494 0.058479\n C 4.613514 -0.643222 0.054070\n C 3.339302 -1.102517 0.048432\n C 2.883234 -2.518640 0.042423\n H 0.647491 1.129418 0.046708\n H 0.604180 -0.403370 0.921453\n H 0.609942 -0.397799 -0.837993\n H 3.201279 2.189261 0.058469\n H 5.569998 -1.140930 0.055617\n H 3.730951 -3.205630 0.043030\n H 2.275267 -2.739048 -0.840022\n H 2.269471 -2.744646 0.919424"
  },
  {
    "path": "test/qm7/3326.xyz",
    "content": "19\ncharge = 0\n C 1.152714 -0.016793 -0.241510\n C 2.640882 -0.006131 0.039328\n C 3.076837 1.040637 1.054214\n O 4.296759 0.585858 1.615590\n C 4.508508 -0.769011 1.255495\n C 3.198496 -1.281033 0.674570\n C 3.353793 -2.460348 -0.262833\n H 0.816221 0.939605 -0.650275\n H 0.586262 -0.205429 0.675504\n H 0.888137 -0.791602 -0.965112\n H 3.186481 0.167281 -0.898059\n H 2.320315 1.142899 1.846427\n H 3.236083 2.028003 0.610257\n H 4.831688 -1.325673 2.140386\n H 5.309747 -0.831349 0.504152\n H 2.534111 -1.560496 1.503388\n H 3.998714 -2.201656 -1.108125\n H 2.389342 -2.782809 -0.662560\n H 3.799510 -3.319233 0.245762"
  },
  {
    "path": "test/qm7/3327.xyz",
    "content": "15\ncharge = 0\n C 1.133348 0.010257 0.246144\n C 2.433978 -0.002968 -0.028846\n C 3.298218 1.214947 -0.211792\n O 4.609481 0.765370 -0.489469\n C 4.682143 -0.646410 -0.504722\n C 3.302792 -1.171409 -0.212380\n C 2.967116 -2.455785 -0.140730\n H 0.589335 0.940863 0.361022\n H 0.567144 -0.905904 0.365987\n H 3.309947 1.836479 0.691783\n H 2.942729 1.836585 -1.042496\n H 5.405753 -0.982052 0.248012\n H 5.038239 -0.982228 -1.486204\n H 3.698690 -3.240686 -0.295342\n H 1.951986 -2.768070 0.074422"
  },
  {
    "path": "test/qm7/3328.xyz",
    "content": "15\ncharge = 0\n C 1.060775 0.071776 0.197730\n C 2.531645 0.099520 0.005840\n C 3.349942 -0.930917 -0.247893\n O 4.658060 -0.623598 -0.378800\n C 4.765649 0.795445 -0.193770\n C 3.364621 1.290123 0.062317\n C 2.991216 2.551212 0.289325\n H 0.667638 -0.942059 0.107651\n H 0.553840 0.698744 -0.542721\n H 0.783772 0.456108 1.184592\n H 3.116601 -1.981190 -0.364424\n H 5.207286 1.223280 -1.097483\n H 5.439691 0.978197 0.647089\n H 3.706271 3.365097 0.308571\n H 1.952094 2.803142 0.463064"
  },
  {
    "path": "test/qm7/3329.xyz",
    "content": "17\ncharge = 0\n C 1.181499 0.082945 -0.316006\n C 2.666675 0.025303 0.004486\n C 3.059702 -1.221881 0.807465\n O 4.027762 -0.810836 1.781716\n C 3.934467 0.545113 1.847694\n C 3.179480 1.117678 0.916298\n C 2.931791 2.565502 0.704942\n H 0.876384 -0.775114 -0.921279\n H 0.930617 0.985297 -0.878363\n H 0.586918 0.078542 0.601827\n H 3.223120 0.065133 -0.944227\n H 3.497920 -2.020796 0.208354\n H 2.188480 -1.617980 1.344573\n H 4.508147 1.002640 2.643185\n H 3.445996 3.168694 1.455533\n H 1.865316 2.808704 0.756252\n H 3.281547 2.888845 -0.282650"
  },
  {
    "path": "test/qm7/3330.xyz",
    "content": "17\ncharge = 0\n C 1.032034 -0.032530 -0.001502\n C 2.544309 -0.076798 0.066104\n C 3.187945 1.009690 0.923023\n O 4.482492 0.530105 1.216489\n C 4.367652 -0.861329 1.445487\n C 3.142149 -1.313704 0.689277\n C 2.672084 -2.550615 0.635518\n H 0.686690 0.916269 -0.420075\n H 0.594956 -0.147584 0.993604\n H 0.638190 -0.830781 -0.634018\n H 2.958285 0.020279 -0.946561\n H 2.604794 1.158140 1.846568\n H 3.289022 1.971321 0.417214\n H 4.253442 -1.067975 2.519787\n H 5.287216 -1.342537 1.102578\n H 3.177487 -3.371734 1.132809\n H 1.766063 -2.792707 0.091886"
  },
  {
    "path": "test/qm7/3331.xyz",
    "content": "13\ncharge = 0\n C 0.840517 0.038382 0.004896\n C 2.326580 0.024046 0.008650\n C 3.187507 1.071205 0.012256\n O 4.471760 0.661177 0.014963\n C 4.453360 -0.697650 0.013074\n C 3.167716 -1.132048 0.009220\n O 2.666537 -2.389851 0.006243\n H 0.460876 1.061101 0.005271\n H 0.437634 -0.474795 0.882007\n H 0.442098 -0.472493 -0.875592\n H 3.028962 2.137686 0.013298\n H 5.407822 -1.197034 0.014822\n H 3.388230 -3.023716 0.007193"
  },
  {
    "path": "test/qm7/3332.xyz",
    "content": "17\ncharge = 0\n C 1.113781 0.065152 -0.161950\n C 2.604580 0.072795 0.095338\n C 3.095412 1.143075 1.053161\n O 4.341124 0.688655 1.568539\n C 4.483825 -0.695976 1.319162\n C 3.144914 -1.184327 0.773647\n O 3.222576 -2.329598 -0.035037\n H 0.786174 0.977767 -0.665938\n H 0.559264 -0.016550 0.777534\n H 0.836093 -0.783915 -0.790214\n H 3.143081 0.183127 -0.856868\n H 2.379667 1.278515 1.877427\n H 3.248658 2.114587 0.576271\n H 4.783082 -1.205636 2.239070\n H 5.270482 -0.865496 0.567426\n H 2.479360 -1.460646 1.598397\n H 3.822548 -2.143518 -0.764044"
  },
  {
    "path": "test/qm7/3333.xyz",
    "content": "13\ncharge = 0\n C 0.997433 0.033411 0.245949\n C 2.300317 0.104033 0.007581\n C 3.212225 1.285889 -0.028250\n O 4.517815 0.800660 -0.331925\n C 4.535370 -0.596660 -0.496508\n C 3.125366 -1.098039 -0.287561\n O 2.755409 -2.240512 -0.349659\n H 0.391465 0.906497 0.461603\n H 0.508533 -0.935125 0.226436\n H 3.242976 1.809182 0.934284\n H 2.915181 2.009699 -0.795775\n H 5.208128 -1.067796 0.230451\n H 4.880381 -0.867818 -1.501726"
  },
  {
    "path": "test/qm7/3334.xyz",
    "content": "15\ncharge = 0\n C 0.988959 -0.047680 0.311848\n C 2.447419 -0.010364 0.033062\n C 3.258896 -1.016922 -0.290590\n O 4.557933 -0.691487 -0.501528\n C 4.679639 0.686829 -0.122440\n C 3.259822 1.255004 -0.048198\n O 2.893366 2.063830 -1.156512\n H 0.586280 -1.055354 0.192938\n H 0.440932 0.618742 -0.360784\n H 0.769541 0.282440 1.332701\n H 3.028905 -2.067039 -0.420022\n H 5.295577 1.204869 -0.858146\n H 5.168662 0.720514 0.855724\n H 3.142322 1.908897 0.819385\n H 2.791627 1.482222 -1.916806"
  },
  {
    "path": "test/qm7/3335.xyz",
    "content": "17\ncharge = 0\n C 1.034082 -0.081139 0.112455\n C 2.518259 -0.080163 -0.157754\n C 2.835388 0.011033 -1.633765\n O 3.182363 0.981947 0.580118\n C 4.169474 0.077622 1.085467\n C 3.356463 -1.125513 0.606212\n O 3.979055 -2.090220 -0.194050\n H 0.572166 0.820027 -0.298276\n H 0.836565 -0.107811 1.185860\n H 0.563040 -0.950053 -0.354661\n H 2.401887 0.928344 -2.038808\n H 2.419910 -0.842454 -2.173411\n H 3.911798 0.026952 -1.806335\n H 4.325906 0.196140 2.161692\n H 5.127913 0.170951 0.560076\n H 2.776110 -1.590142 1.410955\n H 4.332923 -2.782421 0.368313"
  },
  {
    "path": "test/qm7/3336.xyz",
    "content": "15\ncharge = 0\n C 1.115836 0.052354 0.260850\n C 2.588903 -0.047502 -0.064313\n C 2.871564 -0.094420 -1.548752\n O 3.359143 0.994399 0.598484\n C 4.110430 0.078341 1.401496\n C 3.358962 -1.077415 0.766162\n O 3.358133 -2.262958 0.861601\n H 0.701498 0.960155 -0.184099\n H 0.952247 0.091342 1.339124\n H 0.580707 -0.809942 -0.142225\n H 2.487760 0.810812 -2.025200\n H 2.382470 -0.960585 -1.999237\n H 3.943380 -0.158674 -1.743789\n H 3.943118 0.207605 2.476645\n H 5.186250 0.103688 1.195052"
  },
  {
    "path": "test/qm7/3338.xyz",
    "content": "17\ncharge = 0\n C 1.044546 0.017787 -0.159176\n C 2.154913 0.093525 0.859852\n C 3.357102 1.028221 0.596235\n O 3.455490 1.355924 -0.767710\n C 4.301758 -0.102323 1.061278\n C 3.124204 -1.100985 1.008258\n O 3.097014 -1.921360 -0.133521\n H 1.436671 -0.216334 -1.147389\n H 0.513538 0.970892 -0.218970\n H 0.324546 -0.756921 0.115380\n H 1.745331 0.329311 1.846798\n H 3.376945 1.937244 1.210854\n H 4.292460 1.805069 -0.909904\n H 4.697520 0.049238 2.068202\n H 5.124224 -0.324581 0.377618\n H 2.978890 -1.701874 1.915061\n H 3.815537 -2.555123 -0.066165"
  },
  {
    "path": "test/qm7/3339.xyz",
    "content": "15\ncharge = 0\n C 0.984149 -0.056337 -0.015990\n C 2.487765 0.023135 0.076617\n C 3.185214 1.060154 0.995413\n O 2.304451 1.432035 2.025823\n C 4.211030 -0.014981 1.432100\n C 3.267582 -1.051881 0.829349\n O 3.132174 -2.228717 0.965761\n H 0.576532 0.787634 -0.576323\n H 0.535243 -0.054232 0.977168\n H 0.692278 -0.977743 -0.523712\n H 2.939251 0.094703 -0.921304\n H 3.596738 1.938166 0.487621\n H 2.796012 1.929404 2.684208\n H 4.415582 -0.103197 2.500490\n H 5.155781 0.033957 0.883558"
  },
  {
    "path": "test/qm7/3340.xyz",
    "content": "15\ncharge = 0\n C 0.976047 -0.028222 0.097654\n C 2.488230 0.000098 0.138886\n C 3.148451 1.072076 0.994558\n O 4.440570 0.569652 1.304221\n C 4.311021 -0.812108 1.531088\n C 3.108053 -1.259154 0.721831\n O 2.712953 -2.384405 0.596697\n H 0.575654 0.850593 -0.411671\n H 0.558763 -0.055085 1.107449\n H 0.630558 -0.919452 -0.428525\n H 2.893397 0.075934 -0.879802\n H 2.567347 1.236467 1.915418\n H 3.277602 2.030194 0.491088\n H 4.122493 -1.040940 2.591745\n H 5.222962 -1.329049 1.225453"
  },
  {
    "path": "test/qm7/3341.xyz",
    "content": "15\ncharge = 0\n C 1.044770 0.002546 -0.040122\n C 2.515572 0.148122 -0.033168\n C 3.348326 1.218825 -0.029793\n C 4.687905 0.714649 -0.023105\n C 5.948657 1.513930 -0.017535\n C 4.554696 -0.633780 -0.022965\n O 3.245774 -0.991295 -0.029022\n H 0.576008 0.986389 -0.042930\n H 0.694564 -0.542860 0.840903\n H 0.703008 -0.543873 -0.923832\n H 3.049630 2.256328 -0.031814\n H 5.726831 2.582041 -0.019250\n H 6.564468 1.305132 -0.895754\n H 6.556001 1.306204 0.866813\n H 5.264491 -1.445045 -0.019105"
  },
  {
    "path": "test/qm7/3342.xyz",
    "content": "15\ncharge = 0\n C 0.989269 0.057765 -0.062281\n C 2.314322 -0.015570 -0.056440\n C 3.111971 1.268734 -0.051712\n O 4.528558 1.184817 -0.044417\n C 5.120374 -0.024492 -0.042446\n C 4.512439 -1.203685 -0.046757\n C 3.030992 -1.340532 -0.054576\n H 0.467593 1.009566 -0.063647\n H 0.375821 -0.836546 -0.065938\n H 2.835633 1.857452 0.828485\n H 2.844736 1.858328 -0.934141\n H 6.199014 0.080311 -0.036726\n H 5.126667 -2.094936 -0.044430\n H 2.700724 -1.921727 0.815130\n H 2.709699 -1.919384 -0.929204"
  },
  {
    "path": "test/qm7/3343.xyz",
    "content": "15\ncharge = 0\n C 1.023572 -0.020978 0.387116\n C 2.318384 -0.036278 0.112366\n C 3.213489 1.170260 0.044585\n O 4.512499 0.700173 -0.277081\n C 4.543078 -0.652017 -0.419419\n C 5.662468 -1.298103 -0.721016\n C 3.174749 -1.232433 -0.188392\n H 0.498415 0.905826 0.590948\n H 0.438946 -0.933131 0.418932\n H 3.258608 1.703958 0.999681\n H 2.893708 1.877625 -0.727715\n H 6.593966 -0.767820 -0.864691\n H 5.652420 -2.373616 -0.826935\n H 3.183671 -1.943236 0.641992\n H 2.821627 -1.771750 -1.071161"
  },
  {
    "path": "test/qm7/3344.xyz",
    "content": "15\ncharge = 0\n C 0.929171 0.021752 0.213477\n C 2.256958 0.020314 0.095161\n C 3.061924 1.283398 -0.031380\n O 4.295185 1.190285 0.646052\n C 5.108031 0.160757 0.145699\n C 4.383107 -1.134907 -0.009925\n C 3.050711 -1.194502 0.012162\n H 0.365022 0.945863 0.273970\n H 0.366623 -0.904934 0.247424\n H 2.531882 2.134310 0.398332\n H 3.236545 1.494050 -1.099701\n H 5.931506 0.048500 0.857056\n H 5.558811 0.456772 -0.819072\n H 4.983533 -2.031716 -0.125305\n H 2.532401 -2.146651 -0.046540"
  },
  {
    "path": "test/qm7/3345.xyz",
    "content": "17\ncharge = 0\n C 1.027442 -0.035913 -0.110884\n C 2.518058 -0.086655 -0.052679\n C 3.236801 1.011156 0.183114\n O 4.590286 1.090274 0.221170\n C 5.259472 -0.044223 -0.304216\n C 4.652323 -1.336430 0.197593\n C 3.193795 -1.414498 -0.231140\n H 0.653230 0.978410 0.042150\n H 0.576552 -0.681664 0.651219\n H 0.654640 -0.386588 -1.080210\n H 2.781317 1.976544 0.377492\n H 6.303324 0.060426 -0.004968\n H 5.206285 -0.004484 -1.401008\n H 4.723460 -1.356126 1.289405\n H 5.227400 -2.185025 -0.182208\n H 2.665087 -2.173193 0.357651\n H 3.114537 -1.743109 -1.275981"
  },
  {
    "path": "test/qm7/3346.xyz",
    "content": "15\ncharge = 0\n C 1.041870 0.081220 0.040248\n C 2.523609 0.074784 -0.117000\n C 3.204932 1.205395 -0.267591\n O 4.558291 1.306397 -0.418611\n C 5.245046 0.133690 -0.410837\n C 4.695502 -1.064577 -0.269605\n C 3.221890 -1.253885 -0.099550\n H 0.632757 1.092623 0.013955\n H 0.747716 -0.381404 0.989189\n H 0.562183 -0.501773 -0.754143\n H 2.740247 2.183401 -0.285678\n H 6.306810 0.302168 -0.535571\n H 5.350454 -1.927409 -0.279843\n H 2.999085 -1.783366 0.839266\n H 2.814901 -1.902872 -0.889827"
  },
  {
    "path": "test/qm7/3347.xyz",
    "content": "15\ncharge = 0\n C 1.030427 0.047440 0.081236\n C 2.493274 0.083359 -0.157921\n C 3.324769 -0.934865 -0.334955\n O 4.634540 -0.577780 -0.536225\n C 4.698974 0.797411 -0.492424\n C 5.847965 1.437026 -0.656114\n C 3.313943 1.340052 -0.243151\n H 0.656622 -0.977674 0.102146\n H 0.485554 0.589195 -0.699323\n H 0.770664 0.520593 1.034288\n H 3.141263 -1.999484 -0.346900\n H 6.768396 0.895945 -0.828911\n H 5.877314 2.516820 -0.618228\n H 2.984304 1.998858 -1.054699\n H 3.269501 1.930203 0.679371"
  },
  {
    "path": "test/qm7/3348.xyz",
    "content": "15\ncharge = 0\n C 1.034502 -0.001386 0.008028\n C 2.526859 0.006041 -0.001458\n C 3.236762 1.137071 -0.008052\n O 4.582190 1.225428 -0.016734\n C 5.384387 0.040230 -0.019963\n C 4.608111 -1.234926 -0.012404\n C 3.278168 -1.242986 -0.003838\n H 0.633593 1.013986 0.008692\n H 0.642114 -0.516062 0.891639\n H 0.630935 -0.519324 -0.868614\n H 2.787191 2.123971 -0.006986\n H 6.045907 0.096317 0.855658\n H 6.034118 0.093069 -0.904580\n H 5.185418 -2.153260 -0.014298\n H 2.733826 -2.182068 0.001529"
  },
  {
    "path": "test/qm7/3349.xyz",
    "content": "17\ncharge = 0\n C 0.857947 0.002045 -0.054301\n C 2.374602 -0.045450 0.084360\n C 3.045139 -0.024499 -1.283701\n O 2.738721 -1.258686 0.758133\n C 3.420332 -0.986862 1.967153\n C 3.486267 0.501112 2.051704\n C 2.898160 1.031483 0.992779\n H 0.511017 -0.854620 -0.636470\n H 0.541209 0.915480 -0.564138\n H 0.385221 -0.030538 0.928722\n H 2.712581 -0.881528 -1.873670\n H 4.129882 -0.075674 -1.176109\n H 2.790798 0.888008 -1.828913\n H 4.418402 -1.447624 1.948318\n H 2.875517 -1.428327 2.813989\n H 3.952670 1.033708 2.870600\n H 2.788133 2.086083 0.773733"
  },
  {
    "path": "test/qm7/3350.xyz",
    "content": "19\ncharge = 0\n C 0.855131 -0.018777 0.075149\n C 2.365335 -0.018262 -0.043721\n C 2.745584 -0.032274 -1.516779\n O 4.133433 -0.068388 -1.773831\n C 3.106140 1.074051 0.773477\n C 4.040853 -0.002818 1.357079\n C 3.115719 -1.093571 0.785317\n H 0.416573 0.860278 -0.408216\n H 0.546151 -0.010889 1.123205\n H 0.421685 -0.908564 -0.392626\n H 2.280795 0.831597 -2.015968\n H 2.337452 -0.935110 -1.981813\n H 4.514442 0.767947 -1.495317\n H 2.457442 1.526664 1.526481\n H 3.570733 1.889479 0.209208\n H 4.173814 0.009203 2.439735\n H 5.025589 -0.011098 0.888931\n H 2.472969 -1.549136 1.541899\n H 3.600763 -1.884102 0.210592"
  },
  {
    "path": "test/qm7/3351.xyz",
    "content": "17\ncharge = 0\n C 0.956101 0.085274 0.503619\n C 2.346335 -0.011468 -0.097996\n C 2.637628 1.187812 -0.982753\n O 3.963184 1.190067 -1.490775\n C 4.382967 -0.005873 -1.961351\n C 3.766406 -1.169073 -1.769155\n C 2.543322 -1.284307 -0.915719\n H 0.850530 0.970885 1.135673\n H 0.734711 -0.791132 1.117560\n H 0.194353 0.139709 -0.280392\n H 3.088891 -0.004972 0.709123\n H 2.528270 2.125029 -0.433834\n H 1.937314 1.199035 -1.830298\n H 5.304907 0.091575 -2.523057\n H 4.197171 -2.054779 -2.219848\n H 2.630896 -2.145661 -0.244402\n H 1.652304 -1.474042 -1.530105"
  },
  {
    "path": "test/qm7/3352.xyz",
    "content": "17\ncharge = 0\n C 1.033798 -0.053608 -0.095653\n C 2.524835 -0.125458 0.157674\n C 3.062207 0.977584 1.058568\n O 4.280500 0.478091 1.596777\n C 4.285098 -0.884208 1.544162\n C 5.308312 -1.602798 1.990132\n C 3.004167 -1.358165 0.921386\n H 0.758073 0.878879 -0.595006\n H 0.475948 -0.108779 0.843837\n H 0.700756 -0.877807 -0.730445\n H 3.062714 -0.077393 -0.796002\n H 2.360408 1.189602 1.876959\n H 3.280528 1.910790 0.536339\n H 6.174614 -1.129708 2.432907\n H 5.282969 -2.680712 1.916843\n H 2.281086 -1.611290 1.706772\n H 3.143987 -2.241920 0.299043"
  },
  {
    "path": "test/qm7/3353.xyz",
    "content": "19\ncharge = 0\n C 0.835981 -0.016172 0.128625\n C 2.343097 -0.068992 -0.030181\n C 3.091669 0.996050 0.770308\n O 4.381247 0.474352 0.976775\n C 4.198643 -0.892456 1.315999\n C 5.489370 -1.636696 1.089072\n C 3.003693 -1.366674 0.470858\n H 0.433426 0.948097 -0.194211\n H 0.549066 -0.164857 1.174110\n H 0.345830 -0.792178 -0.464199\n H 2.594738 0.068575 -1.086184\n H 2.585197 1.170090 1.734886\n H 3.186037 1.953030 0.253720\n H 3.927799 -0.948944 2.382853\n H 5.772130 -1.590661 0.034548\n H 5.379515 -2.685736 1.373879\n H 6.295960 -1.202515 1.682911\n H 2.311126 -1.963437 1.069961\n H 3.337064 -1.991275 -0.361310"
  },
  {
    "path": "test/qm7/3354.xyz",
    "content": "17\ncharge = 0\n C 0.942095 -0.002897 -0.047255\n C 2.460481 0.147255 -0.054052\n C 3.201264 -1.033620 0.594504\n O 3.620113 -0.601537 1.896820\n C 3.531699 0.759160 1.906492\n C 4.087053 1.407583 3.114508\n C 2.938593 1.268058 0.828559\n H 0.624232 -0.846226 -0.667461\n H 0.458391 0.897868 -0.433231\n H 0.578183 -0.167444 0.970282\n H 2.796219 0.269686 -1.089163\n H 4.098538 -1.303639 0.028196\n H 2.578522 -1.922088 0.717000\n H 3.581539 1.036748 4.010507\n H 3.963576 2.488484 3.061454\n H 5.149877 1.174669 3.221929\n H 2.748626 2.317161 0.657010"
  },
  {
    "path": "test/qm7/3355.xyz",
    "content": "17\ncharge = 0\n C 0.895473 -0.098580 0.395871\n C 2.385283 -0.098844 0.082626\n C 2.777601 1.134882 -0.716621\n O 4.106858 1.062942 -1.175866\n C 4.294233 0.030255 -2.110462\n C 3.640132 -1.251179 -1.709497\n C 2.793110 -1.317857 -0.690057\n H 0.609342 0.796194 0.955203\n H 0.621251 -0.968835 0.996891\n H 0.303272 -0.127516 -0.523121\n H 2.937465 -0.081942 1.032302\n H 2.710022 2.038189 -0.106047\n H 2.086491 1.248130 -1.567907\n H 5.375918 -0.109421 -2.201208\n H 3.929057 0.341186 -3.105219\n H 3.891432 -2.134973 -2.288565\n H 2.352979 -2.270031 -0.404502"
  },
  {
    "path": "test/qm7/3356.xyz",
    "content": "17\ncharge = 0\n C 0.889408 0.082464 0.076710\n C 2.398675 0.063055 -0.094470\n C 2.932718 -1.305352 -0.488608\n O 2.564042 -1.640948 -1.808154\n C 3.070962 -0.680925 -2.710399\n C 2.545734 0.694380 -2.368773\n O 2.849351 1.034099 -1.032753\n H 0.604280 -0.527688 0.937132\n H 0.376362 -0.320069 -0.798229\n H 0.543682 1.103015 0.250674\n H 2.868980 0.355750 0.849652\n H 2.529073 -2.083437 0.163131\n H 4.029405 -1.305199 -0.399081\n H 2.755111 -0.980488 -3.712234\n H 4.171291 -0.679331 -2.672634\n H 1.462081 0.731468 -2.544772\n H 3.017346 1.454487 -2.996303"
  },
  {
    "path": "test/qm7/3357.xyz",
    "content": "15\ncharge = 0\n C 1.065926 0.125957 0.051450\n C 2.373680 0.102468 -0.169427\n C 3.211577 -1.141400 -0.151382\n O 4.162530 -1.167145 -1.195247\n C 4.956593 -0.005654 -1.145651\n C 4.092410 1.218554 -1.308519\n O 3.067595 1.267095 -0.322829\n H 0.526201 -0.793835 0.231585\n H 0.524999 1.062962 0.085991\n H 2.582589 -2.024061 -0.260284\n H 3.735319 -1.200180 0.817257\n H 5.682168 -0.071199 -1.959189\n H 5.502441 0.040071 -0.190390\n H 3.632483 1.217971 -2.304741\n H 4.675907 2.132975 -1.188114"
  },
  {
    "path": "test/qm7/3358.xyz",
    "content": "13\ncharge = 0\n C 0.851026 -0.071495 -0.005974\n C 2.177429 -0.055373 -0.005748\n C 2.944826 1.251502 -0.023666\n O 4.358121 1.177838 -0.021473\n C 4.910576 -0.055167 -0.004088\n C 4.219646 -1.184604 0.010967\n O 2.852803 -1.231176 0.010714\n H 0.294740 0.855899 -0.018985\n H 0.306852 -1.006050 0.006743\n H 2.648535 1.837409 0.851156\n H 2.649949 1.812402 -0.915205\n H 5.990601 -0.037370 -0.003572\n H 4.673817 -2.162415 0.024743"
  },
  {
    "path": "test/qm7/3359.xyz",
    "content": "15\ncharge = 0\n C 1.145119 0.015405 -0.105954\n C 2.620686 0.061374 0.034540\n C 3.319014 1.150525 0.363530\n O 4.682469 1.202830 0.434836\n C 5.284416 0.086419 -0.184275\n C 4.567512 -1.183175 0.215484\n O 3.220184 -1.144242 -0.211228\n H 0.709228 0.996176 0.084928\n H 0.710153 -0.705717 0.592266\n H 0.864356 -0.297481 -1.116203\n H 2.841281 2.091098 0.597427\n H 6.327946 0.065006 0.134292\n H 5.244219 0.203274 -1.274816\n H 4.604023 -1.297919 1.305877\n H 5.025285 -2.057374 -0.250416"
  },
  {
    "path": "test/qm7/3360.xyz",
    "content": "13\ncharge = 0\n C 0.987733 -0.079056 0.095402\n C 2.456380 0.035203 -0.038060\n C 3.130753 1.176353 -0.093890\n O 4.501410 1.272211 -0.218488\n C 5.103409 0.042669 -0.279725\n C 4.445095 -1.103235 -0.225387\n O 3.078422 -1.197777 -0.100996\n H 0.525822 0.906762 0.142449\n H 0.728388 -0.634123 1.001763\n H 0.568117 -0.625406 -0.754464\n H 2.646410 2.139564 -0.044880\n H 6.177296 0.094612 -0.377585\n H 4.936166 -2.063177 -0.275129"
  },
  {
    "path": "test/qm7/3361.xyz",
    "content": "17\ncharge = 0\n C 1.294606 -0.093180 0.257340\n C 2.768986 -0.022485 -0.083167\n C 3.020726 0.134796 -1.568661\n O 3.338153 1.061654 0.641733\n C 4.510158 0.594121 1.272390\n C 4.182275 -0.862235 1.512921\n O 3.444444 -1.194855 0.357544\n H 0.802376 0.844908 -0.005013\n H 1.168143 -0.264893 1.327209\n H 0.819547 -0.907726 -0.291774\n H 2.505678 1.019385 -1.946717\n H 2.658278 -0.742821 -2.106758\n H 4.090431 0.239805 -1.755234\n H 4.670504 1.172498 2.183609\n H 5.385410 0.701876 0.617723\n H 3.578768 -0.989180 2.421725\n H 5.055838 -1.513657 1.568630"
  },
  {
    "path": "test/qm7/3362.xyz",
    "content": "15\ncharge = 0\n C 0.838110 -0.082941 0.041792\n C 2.346420 -0.086601 -0.053824\n C 3.046741 -0.080895 1.285439\n O 2.769242 -1.239358 -0.802845\n C 3.398012 -0.759996 -1.921767\n C 3.400773 0.562353 -1.928848\n O 2.774035 1.056291 -0.815135\n H 0.494555 -0.967896 0.579752\n H 0.408453 -0.087414 -0.960687\n H 0.498266 0.809156 0.570231\n H 2.766130 -0.965793 1.858841\n H 2.769836 0.811251 1.849332\n H 4.126715 -0.083963 1.133031\n H 3.790787 -1.480043 -2.618935\n H 3.796536 1.273249 -2.633676"
  },
  {
    "path": "test/qm7/3363.xyz",
    "content": "17\ncharge = 0\n C 0.990949 -0.052644 0.068038\n C 2.484729 0.060603 -0.127555\n C 2.828476 0.044132 -1.608317\n O 4.197395 0.211982 -1.892670\n C 3.206917 1.126145 0.719049\n C 3.978887 -0.057004 1.298879\n O 3.187035 -0.996454 0.563842\n H 0.474368 0.814632 -0.352239\n H 0.753297 -0.117251 1.131015\n H 0.607242 -0.952626 -0.420097\n H 2.216157 0.793296 -2.130035\n H 2.554418 -0.939620 -1.999871\n H 4.415591 1.143613 -1.823177\n H 2.555004 1.640750 1.424746\n H 3.797123 1.866410 0.177926\n H 3.892057 -0.207179 2.379354\n H 5.032253 -0.107075 1.007311"
  },
  {
    "path": "test/qm7/3364.xyz",
    "content": "15\ncharge = 0\n C 0.933502 -0.089835 0.328350\n C 2.344729 -0.147671 -0.197093\n C 2.762217 1.131567 -0.902045\n O 4.096926 1.052940 -1.360222\n C 4.356749 -0.142954 -1.956788\n C 3.560787 -1.205624 -1.859312\n O 2.427344 -1.238311 -1.105848\n H 0.841003 0.677601 1.099568\n H 0.656128 -1.050841 0.763812\n H 0.231242 0.135643 -0.477467\n H 3.055101 -0.333347 0.620580\n H 2.709045 1.983684 -0.222754\n H 2.090174 1.307921 -1.752315\n H 5.272645 -0.155200 -2.529915\n H 3.768007 -2.131602 -2.376542"
  },
  {
    "path": "test/qm7/3365.xyz",
    "content": "17\ncharge = 0\n C 0.994349 -0.170285 0.091361\n C 2.484124 -0.022738 -0.100929\n C 3.140601 1.044829 0.772902\n O 4.412722 0.506656 1.045298\n C 4.179694 -0.866845 1.208775\n C 5.434267 -1.652792 0.963681\n O 3.173983 -1.210479 0.276209\n H 0.477594 0.746303 -0.207095\n H 0.758760 -0.377305 1.137890\n H 0.608247 -0.989935 -0.516649\n H 2.705532 0.171552 -1.157836\n H 2.569456 1.189196 1.702538\n H 3.263597 2.006653 0.274966\n H 3.790900 -1.048728 2.226961\n H 5.804322 -1.450294 -0.042280\n H 5.226315 -2.719117 1.060733\n H 6.197437 -1.375661 1.692643"
  },
  {
    "path": "test/qm7/3366.xyz",
    "content": "13\ncharge = 0\n C 0.999077 -0.037934 0.002776\n C 2.484369 -0.109726 0.008442\n C 3.350825 0.926381 0.011481\n O 4.645789 0.463994 0.016466\n C 4.567626 -0.874441 0.016532\n O 5.721304 -1.545578 0.021045\n C 3.285157 -1.303312 0.011834\n H 0.655160 0.997568 0.001204\n H 0.576147 -0.532420 0.881623\n H 0.582836 -0.532874 -0.879004\n H 3.234437 1.996508 0.010771\n H 6.445724 -0.911103 0.023675\n H 2.951659 -2.327765 0.010864"
  },
  {
    "path": "test/qm7/3367.xyz",
    "content": "17\ncharge = 0\n C 0.937758 -0.049525 0.021638\n C 2.452599 -0.084122 -0.109895\n C 2.961894 -1.460788 -0.522420\n O 2.611811 -1.749345 -1.862443\n C 3.114922 -0.775073 -2.724236\n O 2.611557 0.497676 -2.456378\n C 2.961627 0.909013 -1.148809\n H 0.593574 -0.764795 0.772899\n H 0.462020 -0.300465 -0.927533\n H 0.593381 0.943466 0.321370\n H 2.909180 0.170772 0.854246\n H 2.526323 -2.252006 0.090904\n H 4.057417 -1.503487 -0.413612\n H 2.803417 -1.041891 -3.733546\n H 4.219231 -0.756119 -2.652999\n H 2.525854 1.899857 -1.006522\n H 4.057135 1.000131 -1.075372"
  },
  {
    "path": "test/qm7/3368.xyz",
    "content": "15\ncharge = 0\n C 1.059133 0.038381 0.205162\n C 2.376221 0.018730 0.068229\n C 3.189771 -1.239788 0.010880\n O 4.122120 -1.187392 -1.054852\n C 4.901964 -0.034900 -0.978468\n O 4.151835 1.133118 -1.102045\n C 3.221688 1.252640 -0.039809\n H 0.483958 -0.878088 0.286915\n H 0.507648 0.971839 0.249293\n H 2.563652 -2.117708 -0.149780\n H 3.735206 -1.370044 0.961129\n H 5.599296 -0.060841 -1.814945\n H 5.452073 -0.022413 -0.018103\n H 2.618162 2.139042 -0.236349\n H 3.770774 1.407412 0.904644"
  },
  {
    "path": "test/qm7/3369.xyz",
    "content": "13\ncharge = 0\n C 1.130181 -0.067126 0.251079\n C 2.431851 -0.091797 0.015885\n C 3.334929 1.115735 -0.022926\n O 4.645818 0.637200 -0.306150\n C 4.683333 -0.706089 -0.449326\n O 5.692277 -1.292303 -0.689393\n C 3.296101 -1.279310 -0.259214\n H 0.606801 0.864167 0.439209\n H 0.538284 -0.974767 0.264725\n H 3.361600 1.647128 0.932310\n H 3.050556 1.823889 -0.806003\n H 3.320563 -2.002312 0.559925\n H 3.012605 -1.827824 -1.160919"
  },
  {
    "path": "test/qm7/3370.xyz",
    "content": "15\ncharge = 0\n C 1.114949 0.011894 -0.212277\n C 2.592391 0.034790 -0.018289\n C 3.284596 1.162153 0.132999\n O 4.636397 1.208152 0.257801\n C 5.233992 -0.001257 -0.147001\n O 4.662090 -1.103633 0.467437\n C 3.317099 -1.272889 0.060087\n H 0.703940 1.022738 -0.234880\n H 0.614491 -0.539287 0.591454\n H 0.841701 -0.479732 -1.152610\n H 2.830494 2.146093 0.169456\n H 6.278768 0.045605 0.154924\n H 5.140432 -0.077432 -1.242122\n H 2.852975 -1.916134 0.814587\n H 3.270775 -1.813451 -0.899565"
  },
  {
    "path": "test/qm7/3371.xyz",
    "content": "13\ncharge = 0\n C 0.902922 -0.044266 0.045074\n C 2.378233 -0.018793 -0.102690\n C 3.202938 -1.045081 -0.270098\n O 4.535954 -0.698336 -0.377270\n C 4.627442 0.665920 -0.275291\n O 5.668075 1.237986 -0.334608\n C 3.226608 1.212039 -0.088598\n H 0.519492 -1.064954 0.000890\n H 0.414804 0.535286 -0.744943\n H 0.591940 0.393249 0.999084\n H 3.006509 -2.104907 -0.336531\n H 3.000481 1.918334 -0.893915\n H 3.177402 1.776412 0.848197"
  },
  {
    "path": "test/qm7/3372.xyz",
    "content": "17\ncharge = 0\n C 0.863831 -0.099684 0.056183\n C 2.370325 -0.038867 -0.079354\n C 2.767161 -0.023350 -1.547250\n O 4.153037 -0.096337 -1.782185\n C 3.066482 1.023868 0.789369\n O 3.804004 0.035703 1.508372\n C 3.165894 -1.030103 0.788101\n H 0.387428 0.754612 -0.434441\n H 0.564066 -0.091767 1.106455\n H 0.464486 -1.010317 -0.399893\n H 2.330633 0.867457 -2.024436\n H 2.337620 -0.898055 -2.044849\n H 4.578349 0.666978 -1.382165\n H 2.397681 1.598180 1.441080\n H 3.726707 1.731562 0.267979\n H 2.557394 -1.657876 1.448260\n H 3.892292 -1.645192 0.250184"
  },
  {
    "path": "test/qm7/3373.xyz",
    "content": "15\ncharge = 0\n C 0.928694 -0.070476 -0.072182\n C 2.436357 -0.125829 0.059885\n C 3.021682 0.977513 0.937894\n O 4.265918 0.476535 1.425759\n C 4.291105 -0.875580 1.363910\n O 5.215949 -1.515032 1.760063\n C 2.999980 -1.362477 0.743781\n H 0.602963 0.876611 -0.510279\n H 0.447504 -0.171905 0.904856\n H 0.558826 -0.874293 -0.712208\n H 2.890738 -0.043877 -0.933776\n H 2.369588 1.193420 1.792547\n H 3.219560 1.907237 0.403636\n H 2.348407 -1.701352 1.557948\n H 3.187149 -2.214885 0.092556"
  },
  {
    "path": "test/qm7/3374.xyz",
    "content": "17\ncharge = 0\n C 0.888098 0.100937 -0.144223\n C 2.348196 0.317598 0.104606\n O 3.229475 -0.715984 -0.310229\n C 3.300530 0.541049 -0.980765\n C 4.554002 1.329219 -0.867659\n C 4.482819 2.813917 -0.652383\n C 5.020563 1.921909 0.422620\n H 0.477583 -0.609150 0.578065\n H 0.721519 -0.296498 -1.146914\n H 0.337044 1.039873 -0.043619\n H 2.594560 0.725320 1.084372\n H 2.890582 0.503722 -1.991488\n H 5.337654 0.987822 -1.537480\n H 3.500517 3.244974 -0.499112\n H 5.171713 3.447079 -1.197136\n H 4.418455 1.772759 1.309324\n H 6.087000 1.929733 0.608921"
  },
  {
    "path": "test/qm7/3375.xyz",
    "content": "15\ncharge = 0\n C 0.983909 -0.089851 0.061288\n C 2.473748 0.029238 0.026861\n O 3.111075 -0.225717 -1.220412\n C 3.157507 1.095105 -0.701130\n C 4.501308 1.580323 -0.297228\n C 5.175777 2.640682 -1.038766\n O 4.550046 2.905356 0.206109\n H 0.682215 -1.139965 0.076440\n H 0.538979 0.382625 -0.816093\n H 0.584695 0.390307 0.958234\n H 3.003308 -0.402959 0.876514\n H 2.549322 1.825131 -1.235685\n H 5.110014 0.856610 0.243266\n H 4.686384 3.076605 -1.906709\n H 6.261523 2.690021 -1.034389"
  },
  {
    "path": "test/qm7/3376.xyz",
    "content": "17\ncharge = 0\n C 0.934710 -0.074401 -0.119935\n C 2.408746 0.148664 0.003408\n O 3.232263 -0.474643 -0.977525\n C 3.165756 0.951189 -0.951213\n C 4.425672 1.667459 -0.614123\n C 5.516484 1.538794 -1.627829\n C 4.538390 2.383146 0.499024\n H 0.669783 -1.079789 0.216547\n H 0.611717 0.036114 -1.156568\n H 0.385613 0.642474 0.496252\n H 2.815612 0.076461 1.011250\n H 2.617616 1.365206 -1.800774\n H 5.192973 1.927307 -2.599448\n H 5.770366 0.485654 -1.778245\n H 6.414068 2.077649 -1.322616\n H 3.723571 2.456711 1.210351\n H 5.449569 2.923516 0.732643"
  },
  {
    "path": "test/qm7/3377.xyz",
    "content": "17\ncharge = 0\n C 0.933036 0.243565 -0.279879\n C 2.395925 0.380162 -0.000611\n O 3.228643 -0.700639 -0.405620\n C 3.392257 0.551719 -1.055178\n C 4.697880 1.266491 -0.830243\n C 4.604549 2.719027 -1.169287\n C 5.296700 3.321331 -2.125747\n H 0.469431 -0.449836 0.426278\n H 0.767684 -0.135046 -1.289951\n H 0.431818 1.210141 -0.181809\n H 2.652405 0.773746 0.984112\n H 3.029690 0.566459 -2.083648\n H 5.479404 0.790973 -1.431240\n H 4.975187 1.137762 0.222063\n H 3.898545 3.302186 -0.580315\n H 6.009206 2.775852 -2.737201\n H 5.182440 4.379727 -2.329324"
  },
  {
    "path": "test/qm7/3378.xyz",
    "content": "15\ncharge = 0\n C 0.877879 -0.019687 -0.036331\n C 2.343665 0.220471 0.131062\n O 3.223735 -0.673336 -0.549086\n C 3.196967 0.682432 -0.957140\n C 4.462625 1.466241 -0.707998\n C 4.254187 2.898972 -0.835011\n C 4.059411 4.077701 -0.949348\n H 0.554833 -0.867719 0.572370\n H 0.639017 -0.234931 -1.079139\n H 0.310152 0.859298 0.279231\n H 2.671619 0.458182 1.143443\n H 2.734059 0.854018 -1.928451\n H 5.229405 1.143231 -1.421027\n H 4.839925 1.225792 0.290629\n H 3.894432 5.124526 -1.047214"
  },
  {
    "path": "test/qm7/3379.xyz",
    "content": "17\ncharge = 0\n C 0.548047 -0.121915 -0.506053\n C 1.926050 -0.036510 0.066895\n O 2.859425 -1.015432 -0.383578\n C 3.089470 0.359387 -0.721634\n C 4.315495 0.991335 -0.130254\n C 5.592343 0.312836 -0.606031\n O 5.748894 -0.976314 -0.064901\n H -0.009319 -0.941635 -0.046382\n H 0.587403 -0.295123 -1.582763\n H -0.000366 0.805043 -0.319342\n H 1.981307 0.146571 1.140053\n H 2.923080 0.562809 -1.780268\n H 4.276612 0.940591 0.962141\n H 4.333811 2.049488 -0.413557\n H 6.462428 0.893403 -0.288507\n H 5.606244 0.284384 -1.707188\n H 4.892166 -1.416518 -0.106731"
  },
  {
    "path": "test/qm7/3380.xyz",
    "content": "17\ncharge = 0\n C 0.798265 -0.238325 -0.074390\n C 2.288139 -0.288860 0.041352\n O 3.009312 -0.927655 -1.021062\n C 3.226514 0.467752 -0.789508\n C 2.789599 1.405376 -1.874273\n C 4.612846 0.752923 -0.246220\n O 5.078131 -0.251850 0.611194\n H 0.371767 -1.215240 0.166603\n H 0.469978 0.033361 -1.076934\n H 0.390774 0.486027 0.636062\n H 2.657964 -0.572576 1.025892\n H 1.803682 1.152459 -2.259710\n H 3.496692 1.370277 -2.707232\n H 2.762506 2.432937 -1.500819\n H 4.602947 1.690616 0.317162\n H 5.293243 0.890225 -1.101282\n H 4.858942 -1.088658 0.182253"
  },
  {
    "path": "test/qm7/3381.xyz",
    "content": "15\ncharge = 0\n C 1.301143 -0.231920 0.045544\n C 2.701996 0.067543 -0.381607\n O 3.038522 -0.175088 -1.732927\n C 3.008941 1.176270 -1.297439\n C 4.305438 1.917755 -1.205006\n C 5.571856 1.121013 -1.309991\n O 4.287651 3.116182 -1.062169\n H 1.172397 -1.305864 0.200883\n H 0.588135 0.095668 -0.712265\n H 1.074123 0.275960 0.985927\n H 3.482583 -0.224597 0.321204\n H 2.180268 1.777658 -1.665191\n H 5.668444 0.740615 -2.330954\n H 5.551686 0.244270 -0.659187\n H 6.421907 1.756447 -1.069821"
  },
  {
    "path": "test/qm7/3382.xyz",
    "content": "15\ncharge = 0\n C 0.701686 0.123044 -0.549427\n C 2.070896 0.326329 0.013628\n O 2.954363 -0.791627 -0.014405\n C 3.267743 0.336217 -0.819519\n C 4.504463 1.089194 -0.437126\n C 4.612604 2.447771 -1.062402\n O 3.799013 2.927119 -1.803559\n H 0.074479 -0.432159 0.152297\n H 0.749913 -0.436497 -1.484961\n H 0.225263 1.087253 -0.743126\n H 2.117816 0.887639 0.947615\n H 3.131637 0.177376 -1.887815\n H 5.406234 0.525971 -0.714508\n H 4.566217 1.207127 0.651702\n H 5.531575 3.012163 -0.791503"
  },
  {
    "path": "test/qm7/3383.xyz",
    "content": "17\ncharge = 0\n C 0.936669 -0.008952 -0.070090\n C 2.440608 0.070749 0.012463\n O 2.977575 -0.978385 0.846325\n C 3.768265 -0.239669 1.778679\n C 4.498496 0.785379 0.897373\n C 3.043879 1.287865 0.714787\n C 2.840339 0.907333 2.203480\n H 0.634732 -0.992712 -0.435571\n H 0.555119 0.743120 -0.766016\n H 0.468344 0.147006 0.903248\n H 2.863891 -0.036869 -0.994629\n H 4.261232 -0.920348 2.469492\n H 5.027598 0.404085 0.021778\n H 5.118357 1.479381 1.464749\n H 2.801201 2.270396 0.312740\n H 1.843029 0.644050 2.556975\n H 3.318765 1.618081 2.877007"
  },
  {
    "path": "test/qm7/3384.xyz",
    "content": "15\ncharge = 0\n C 1.194483 -0.078893 0.029980\n C 2.514764 0.022285 0.006442\n O 3.383468 -1.041810 0.054022\n C 4.662485 -0.370636 -0.000764\n C 4.450054 0.658214 -1.117607\n C 3.430883 1.202651 -0.071821\n C 4.478776 0.776344 1.000078\n H 0.707203 -1.043039 0.090364\n H 0.585466 0.813018 -0.011515\n H 5.461373 -1.106651 0.029458\n H 4.065537 0.293376 -2.070620\n H 5.300994 1.325095 -1.254691\n H 2.986402 2.192878 -0.121030\n H 4.120718 0.520322 1.997796\n H 5.332104 1.453048 1.039099"
  },
  {
    "path": "test/qm7/3385.xyz",
    "content": "15\ncharge = 0\n C 1.057193 0.142490 0.354541\n C 2.489556 0.013556 -0.106454\n O 2.772574 -1.290652 -0.585911\n C 2.560797 -1.254210 -1.969417\n C 3.694614 -0.709909 -2.789881\n C 2.565804 0.179201 -2.353755\n O 2.781408 0.900659 -1.173148\n H 0.861865 -0.558719 1.167820\n H 0.374980 -0.075857 -0.470079\n H 0.868335 1.157708 0.708010\n H 3.193070 0.227420 0.702409\n H 1.871889 -1.994336 -2.357765\n H 3.736709 -0.990738 -3.835992\n H 4.645946 -0.578667 -2.289981\n H 1.880460 0.630864 -3.060496"
  },
  {
    "path": "test/qm7/3386.xyz",
    "content": "19\ncharge = 0\n C 1.068773 0.105239 0.028456\n C 2.559940 -0.075263 0.001037\n O 3.268432 0.962680 0.700924\n C 4.175616 0.003442 1.255544\n C 3.271321 -1.168610 0.839675\n C 2.453905 -1.705477 1.999587\n C 3.918516 -2.288691 0.054234\n H 0.801907 1.038333 -0.473780\n H 0.686027 0.147254 1.049003\n H 0.573911 -0.713763 -0.500814\n H 2.904902 -0.116285 -1.043559\n H 4.329196 0.155771 2.328557\n H 5.146235 0.021628 0.742905\n H 2.020599 -0.899034 2.594901\n H 3.088413 -2.302685 2.661003\n H 1.639934 -2.348019 1.652250\n H 4.515256 -1.900841 -0.775120\n H 3.163417 -2.963213 -0.360859\n H 4.576200 -2.886866 0.691835"
  },
  {
    "path": "test/qm7/3387.xyz",
    "content": "17\ncharge = 0\n C 0.979585 -0.015190 0.295851\n C 2.471369 -0.004245 0.126809\n O 3.102949 1.142643 0.723765\n C 4.106753 0.314112 1.318113\n C 3.327373 -0.966128 0.979385\n C 4.035711 -2.076995 0.302895\n C 3.988516 -3.349515 0.675073\n H 0.529656 0.835217 -0.222046\n H 0.710417 0.043287 1.352817\n H 0.559477 -0.932551 -0.125532\n H 2.736514 -0.067096 -0.938615\n H 4.257479 0.538202 2.377384\n H 5.065927 0.395356 0.791099\n H 2.761262 -1.334794 1.838411\n H 4.632686 -1.800827 -0.565768\n H 3.407413 -3.665692 1.536030\n H 4.528113 -4.119684 0.136428"
  },
  {
    "path": "test/qm7/3388.xyz",
    "content": "15\ncharge = 0\n C 1.097044 0.071503 0.119639\n C 2.586511 -0.078221 0.025275\n O 3.308573 0.956732 0.715110\n C 4.204147 0.001576 1.289300\n C 3.285593 -1.162818 0.878593\n C 3.853308 -2.314399 0.222486\n C 4.331071 -3.262832 -0.338806\n H 0.776904 0.991266 -0.375261\n H 0.776925 0.111898 1.163099\n H 0.601987 -0.770382 -0.371434\n H 2.910307 -0.133501 -1.022151\n H 4.351368 0.160590 2.359867\n H 5.172515 -0.014119 0.777629\n H 2.643210 -1.473374 1.707025\n H 4.754046 -4.105328 -0.832781"
  },
  {
    "path": "test/qm7/3389.xyz",
    "content": "17\ncharge = 0\n C 1.037593 0.036516 0.256883\n C 2.509547 -0.181188 0.049757\n O 3.309835 0.913579 0.544442\n C 4.143766 0.022538 1.291194\n C 3.251689 -1.176320 0.955490\n C 3.903331 -2.367817 0.300011\n O 2.965015 -3.283355 -0.226486\n H 0.701052 0.916266 -0.296668\n H 0.813377 0.190727 1.315111\n H 0.476002 -0.829763 -0.102817\n H 2.722026 -0.357057 -1.013504\n H 4.214682 0.309785 2.344158\n H 5.155824 -0.038776 0.870284\n H 2.638164 -1.496969 1.804167\n H 4.586521 -2.861683 1.006394\n H 4.504815 -2.036929 -0.551528\n H 2.451360 -3.643665 0.501022"
  },
  {
    "path": "test/qm7/3390.xyz",
    "content": "17\ncharge = 0\n C 0.846051 0.026204 -0.139287\n C 2.338892 -0.013159 0.013351\n O 2.784435 0.162993 1.326255\n C 3.163770 -0.898411 -0.874669\n C 3.206674 0.602162 -1.034714\n C 4.458347 1.351913 -0.682154\n O 4.235894 2.728031 -0.449816\n H 0.374736 -0.792383 0.414545\n H 0.554453 -0.070381 -1.187200\n H 0.453409 0.969820 0.246671\n H 2.570064 -0.632678 1.821547\n H 2.673102 -1.494115 -1.635212\n H 4.035291 -1.358294 -0.421996\n H 2.677743 0.996515 -1.899839\n H 5.206343 1.206591 -1.475021\n H 4.873566 0.954899 0.244942\n H 3.911420 3.123294 -1.262595"
  },
  {
    "path": "test/qm7/3391.xyz",
    "content": "17\ncharge = 0\n C 0.912533 -0.243084 -0.730695\n C 2.185285 0.349415 -0.205535\n O 2.016114 1.067399 0.991871\n C 3.513834 -0.342292 -0.389483\n C 3.233909 0.970560 -1.083445\n C 3.108943 1.034511 -2.574290\n O 3.855758 2.111465 -0.585572\n H 0.514132 -0.978075 -0.024056\n H 1.068739 -0.751154 -1.682694\n H 0.158687 0.534964 -0.872534\n H 2.038984 0.449469 1.727697\n H 3.539409 -1.253407 -0.976804\n H 4.210437 -0.303154 0.440403\n H 2.700856 0.112986 -2.989838\n H 4.097991 1.192976 -3.010760\n H 2.470662 1.870046 -2.871236\n H 3.466218 2.274674 0.283661"
  },
  {
    "path": "test/qm7/3392.xyz",
    "content": "17\ncharge = 0\n C 1.036313 0.099207 0.106324\n C 2.531014 -0.033563 0.111392\n O 3.200672 0.986373 0.872753\n C 4.161549 0.041378 1.355351\n C 3.267848 -1.131229 0.917672\n C 2.483457 -1.753251 2.043680\n O 3.852120 -2.177987 0.192763\n H 0.744049 1.031278 -0.383008\n H 0.633707 0.105167 1.120188\n H 0.586163 -0.728520 -0.447719\n H 2.909314 -0.031870 -0.925222\n H 4.366761 0.162764 2.422470\n H 5.104433 0.092806 0.792391\n H 2.029183 -0.985200 2.671075\n H 3.151605 -2.357027 2.661423\n H 1.697339 -2.402464 1.653051\n H 4.354174 -1.804040 -0.537284"
  },
  {
    "path": "test/qm7/3393.xyz",
    "content": "15\ncharge = 0\n C 0.967377 0.096762 0.258468\n C 2.439787 -0.110610 0.046929\n O 3.244105 0.966453 0.556219\n C 4.058672 0.056142 1.297134\n C 3.159018 -1.139830 0.950430\n C 3.814947 -2.277126 0.242868\n O 3.657718 -3.436738 0.508248\n H 0.629611 0.976573 -0.293923\n H 0.744783 0.246543 1.316862\n H 0.407097 -0.770360 -0.101083\n H 2.654115 -0.268856 -1.019268\n H 4.114129 0.314051 2.357540\n H 5.074427 -0.008853 0.888247\n H 2.547487 -1.510200 1.772648\n H 4.487719 -1.972462 -0.591911"
  },
  {
    "path": "test/qm7/3394.xyz",
    "content": "17\ncharge = 0\n C 1.032861 0.275909 0.406027\n C 2.260795 -0.343294 -0.215337\n O 1.883883 -1.553348 -0.861605\n C 2.849292 -1.852203 -1.851871\n C 3.340296 -0.517305 -2.353796\n C 2.276077 0.498487 -2.627762\n C 2.951440 0.465529 -1.291449\n H 0.567146 -0.420134 1.106202\n H 0.302836 0.534494 -0.363529\n H 1.300933 1.183713 0.951267\n H 2.999243 -0.562900 0.573800\n H 2.358724 -2.467189 -2.611321\n H 3.687135 -2.425437 -1.427187\n H 4.292279 -0.461575 -2.866436\n H 1.250099 0.153271 -2.694769\n H 2.528220 1.317432 -3.289569\n H 3.606741 1.275841 -0.997177"
  },
  {
    "path": "test/qm7/3395.xyz",
    "content": "15\ncharge = 0\n C 1.072136 0.081762 0.168018\n C 2.268439 -0.020643 -0.399652\n O 2.612913 -1.085380 -1.182028\n C 4.032259 -1.187041 -1.279204\n C 4.573841 0.170676 -0.919818\n C 3.985928 1.322473 -1.657952\n C 3.406974 0.915786 -0.327599\n H 0.338875 -0.707139 0.069912\n H 0.812880 0.971758 0.723415\n H 4.269141 -1.505993 -2.297386\n H 4.392822 -1.948265 -0.577358\n H 5.566427 0.243500 -0.495232\n H 3.397990 1.123725 -2.547149\n H 4.552899 2.244518 -1.676322\n H 3.500866 1.573673 0.524866"
  },
  {
    "path": "test/qm7/3396.xyz",
    "content": "15\ncharge = 0\n C 0.928586 0.259279 0.265931\n C 2.212906 -0.300432 -0.295312\n O 1.965286 -1.611736 -0.788542\n C 2.798411 -1.882477 -1.896976\n C 3.150427 -0.541095 -2.473575\n O 2.018435 0.297990 -2.656594\n C 2.788149 0.447618 -1.471820\n H 0.533933 -0.403215 1.037857\n H 0.186165 0.353115 -0.527954\n H 1.101163 1.241872 0.711391\n H 2.988025 -0.332025 0.488684\n H 2.244501 -2.524145 -2.587251\n H 3.721348 -2.401242 -1.595985\n H 3.965639 -0.421772 -3.180148\n H 3.300736 1.395475 -1.339715"
  },
  {
    "path": "test/qm7/3397.xyz",
    "content": "13\ncharge = 0\n C 1.106751 0.050842 0.153181\n C 2.291354 -0.094355 -0.426989\n O 2.668520 -1.223413 -1.088649\n C 4.080468 -1.242914 -1.291443\n C 4.551972 0.153394 -1.008934\n O 3.878176 1.119368 -1.790801\n C 3.405536 0.873650 -0.462398\n H 0.381451 -0.751497 0.162472\n H 0.847739 0.994841 0.611184\n H 4.271433 -1.559818 -2.319215\n H 4.544372 -1.955269 -0.599582\n H 5.583031 0.361511 -0.743020\n H 3.467498 1.698671 0.236405"
  },
  {
    "path": "test/qm7/3398.xyz",
    "content": "13\ncharge = 0\n C 0.943648 0.207246 0.086363\n C 2.262214 0.048479 0.082562\n O 3.101368 1.146856 0.076722\n C 4.377756 0.676328 0.073942\n C 4.461845 -0.655888 0.077468\n C 3.101637 -1.167510 0.083319\n C 2.687771 -2.439680 0.088285\n H 0.502043 1.194233 0.084975\n H 0.292783 -0.655233 0.090922\n H 5.142521 1.438435 0.069300\n H 5.367110 -1.241500 0.076215\n H 3.399218 -3.255679 0.088314\n H 1.635857 -2.695996 0.092413"
  },
  {
    "path": "test/qm7/3399.xyz",
    "content": "17\ncharge = 0\n C 1.079768 -0.044811 0.095057\n C 2.573578 -0.118116 -0.112967\n O 2.865722 -1.258429 -0.955983\n C 3.322626 -0.771162 -2.132943\n C 3.495913 0.543648 -2.175973\n C 3.168261 1.119270 -0.826351\n C 4.380550 1.709318 -0.114721\n H 0.700944 -0.975271 0.521724\n H 0.573754 0.132456 -0.857286\n H 0.833036 0.774297 0.775702\n H 3.081195 -0.302673 0.838643\n H 3.496268 -1.517233 -2.897007\n H 3.857309 1.105488 -3.024079\n H 2.397724 1.896595 -0.901952\n H 5.165458 0.956886 -0.004157\n H 4.113363 2.076192 0.880823\n H 4.797142 2.547225 -0.679120"
  },
  {
    "path": "test/qm7/3400.xyz",
    "content": "15\ncharge = 0\n C 1.069562 0.021244 0.052427\n C 2.547405 -0.074093 -0.247113\n O 2.779632 -1.197576 -1.130472\n C 3.378188 -0.716434 -2.234376\n C 3.610735 0.601473 -2.229021\n C 3.120028 1.127422 -0.972830\n C 3.138643 2.381347 -0.516408\n H 0.709351 -0.898222 0.517370\n H 0.508978 0.198353 -0.867193\n H 0.884537 0.854535 0.733361\n H 3.110831 -0.283727 0.667686\n H 3.597988 -1.454485 -2.994056\n H 4.075052 1.167522 -3.021283\n H 3.561055 3.185379 -1.106325\n H 2.739796 2.639263 0.457532"
  },
  {
    "path": "test/qm7/3401.xyz",
    "content": "19\ncharge = 0\n C 1.015779 0.142231 0.110118\n C 2.483689 -0.058654 -0.147203\n O 3.295290 1.009276 0.374483\n C 4.186715 0.081198 1.022312\n C 5.570129 0.107372 0.422993\n C 3.251182 -1.098390 0.680680\n C 3.787030 -2.328112 -0.011915\n H 0.656711 1.041070 -0.396917\n H 0.822640 0.250968 1.179938\n H 0.442743 -0.710534 -0.265476\n H 2.662911 -0.175612 -1.226435\n H 4.247628 0.301386 2.094647\n H 5.547104 -0.083428 -0.651682\n H 6.213265 -0.640250 0.896041\n H 6.019606 1.090283 0.581198\n H 2.670769 -1.390532 1.560297\n H 4.357210 -2.074780 -0.908386\n H 2.967556 -2.984509 -0.317700\n H 4.439154 -2.906962 0.647517"
  },
  {
    "path": "test/qm7/3402.xyz",
    "content": "17\ncharge = 0\n C 1.064737 0.100942 -0.242211\n C 2.531285 -0.047583 0.113223\n O 2.720428 -1.222613 0.890462\n C 3.479332 -0.931828 2.050471\n C 3.631629 0.550639 2.049244\n C 3.100218 1.066809 0.948899\n C 3.053688 2.486977 0.516467\n H 0.713482 -0.799144 -0.749815\n H 0.910118 0.950766 -0.911926\n H 0.465427 0.247047 0.659420\n H 3.110122 -0.139288 -0.822800\n H 4.451907 -1.446115 2.008160\n H 2.950573 -1.310252 2.935458\n H 4.128934 1.101206 2.838390\n H 3.561741 3.137303 1.229419\n H 2.021914 2.836542 0.411783\n H 3.529485 2.613702 -0.461844"
  },
  {
    "path": "test/qm7/3403.xyz",
    "content": "17\ncharge = 0\n C 0.970355 0.103190 0.036538\n C 2.472312 -0.025341 -0.036994\n O 3.072302 1.048153 0.673471\n C 4.362320 0.620743 1.055617\n C 4.179638 -0.831672 1.479339\n C 3.059171 -1.279087 0.579675\n C 2.661759 -2.521772 0.351433\n H 0.652032 1.059829 -0.381840\n H 0.635459 0.043319 1.073601\n H 0.491557 -0.696364 -0.531874\n H 2.792781 0.025940 -1.091874\n H 4.714902 1.277627 1.851489\n H 5.059458 0.693075 0.207071\n H 3.860061 -0.879108 2.525167\n H 5.081014 -1.437527 1.373198\n H 3.149016 -3.369469 0.820086\n H 1.833465 -2.740936 -0.313702"
  },
  {
    "path": "test/qm7/3404.xyz",
    "content": "13\ncharge = 0\n C 0.907146 -0.154378 -0.032376\n C 2.374551 0.012325 -0.036297\n C 3.197330 1.095359 -0.034866\n O 2.889328 2.415067 -0.029094\n C 4.537534 0.611713 -0.040752\n C 4.432041 -0.736049 -0.045384\n O 3.139477 -1.118128 -0.042793\n H 0.411451 0.819269 -0.027544\n H 0.563045 -0.701204 0.850667\n H 0.557667 -0.695152 -0.917030\n H 1.934172 2.518791 -0.025634\n H 5.439748 1.201395 -0.041363\n H 5.161709 -1.528698 -0.050544"
  },
  {
    "path": "test/qm7/3405.xyz",
    "content": "17\ncharge = 0\n C 1.185758 0.079142 0.326412\n C 2.657966 -0.015376 -0.005937\n O 3.340959 1.074951 0.600733\n C 4.505654 0.594832 1.246824\n C 4.138040 -0.807491 1.693499\n C 3.340785 -1.301647 0.499626\n O 4.265707 -1.831898 -0.432605\n H 0.802054 1.063305 0.052415\n H 1.021495 -0.061890 1.397723\n H 0.613501 -0.677227 -0.217068\n H 2.795905 0.044024 -1.096175\n H 4.740788 1.275891 2.066671\n H 5.354917 0.570848 0.551580\n H 3.502286 -0.767333 2.581293\n H 4.992682 -1.453426 1.895590\n H 2.599129 -2.061803 0.773865\n H 3.803975 -2.010101 -1.255847"
  },
  {
    "path": "test/qm7/3406.xyz",
    "content": "11\ncharge = 0\n C 1.167627 -0.016216 0.031450\n C 2.464564 0.057973 -0.214392\n O 3.242922 -1.043587 -0.496626\n C 4.503399 -0.586285 -0.690044\n C 4.655567 0.738760 -0.563491\n C 3.338447 1.277343 -0.242887\n O 2.980175 2.414019 -0.038279\n H 0.631492 -0.956078 0.026239\n H 0.639040 0.904107 0.243252\n H 5.224644 -1.357496 -0.921946\n H 5.567733 1.301260 -0.675485"
  },
  {
    "path": "test/qm7/3407.xyz",
    "content": "13\ncharge = 0\n C 1.069707 -0.043872 0.063417\n C 2.354175 -0.034643 -0.278276\n O 3.047317 1.059970 -0.658520\n C 4.415593 0.740286 -0.965116\n C 4.601246 -0.751977 -0.742985\n C 3.235147 -1.233279 -0.295790\n O 2.925697 -2.357832 -0.011680\n H 0.464730 0.852647 0.062238\n H 0.630103 -0.989510 0.350010\n H 5.048058 1.346438 -0.313477\n H 4.598854 1.039383 -1.999093\n H 5.332581 -0.989997 0.031786\n H 4.891590 -1.294634 -1.644604"
  },
  {
    "path": "test/qm7/3408.xyz",
    "content": "17\ncharge = 0\n C 0.818870 -0.039892 0.030239\n C 2.322320 0.084564 0.002362\n O 2.801522 0.201128 -1.321389\n C 3.019346 1.112326 0.929983\n C 4.161728 0.096780 1.130861\n C 3.163376 -0.995045 0.713755\n O 3.562049 -2.076780 -0.071405\n H 0.347444 0.855078 -0.389770\n H 0.449287 -0.161552 1.050963\n H 0.504192 -0.901312 -0.563147\n H 2.410824 0.992630 -1.702464\n H 2.451175 1.290920 1.845481\n H 3.272126 2.069405 0.471412\n H 4.625383 0.023161 2.115697\n H 4.927746 0.213516 0.363937\n H 2.596940 -1.329624 1.594897\n H 4.036394 -2.699103 0.485109"
  },
  {
    "path": "test/qm7/3409.xyz",
    "content": "15\ncharge = 0\n C 0.938558 0.024405 0.339312\n C 2.384618 0.116737 -0.112078\n O 2.494220 0.316159 -1.495905\n C 3.249549 1.080878 0.734568\n C 3.827919 -0.112777 1.536219\n C 3.256807 -1.014616 0.454479\n O 3.496253 -2.114991 0.056619\n H 0.415286 0.941347 0.059369\n H 0.858581 -0.106723 1.421404\n H 0.443519 -0.822477 -0.142416\n H 2.355767 -0.533297 -1.928475\n H 2.706200 1.836229 1.301013\n H 4.002820 1.558798 0.109123\n H 3.335789 -0.271832 2.499246\n H 4.907204 -0.168350 1.680534"
  },
  {
    "path": "test/qm7/3410.xyz",
    "content": "15\ncharge = 0\n C 0.975131 0.072103 -0.043061\n C 2.477474 0.033045 -0.180296\n O 2.835415 -1.103692 -1.002882\n C 3.284778 -0.606743 -2.171675\n C 3.399262 0.718870 -2.229602\n C 3.070704 1.274374 -0.879964\n O 4.196209 1.824034 -0.214455\n H 0.600052 -0.864811 0.371398\n H 0.506992 0.232303 -1.017588\n H 0.680875 0.888329 0.621004\n H 2.959856 -0.107695 0.789817\n H 3.501378 -1.350606 -2.927743\n H 3.737958 1.295690 -3.076263\n H 2.337012 2.084694 -0.901202\n H 4.953704 1.270334 -0.428186"
  },
  {
    "path": "test/qm7/3411.xyz",
    "content": "17\ncharge = 0\n C 0.969789 0.132141 0.071896\n C 2.457999 0.040508 -0.114795\n O 3.180311 1.049599 0.615324\n C 4.136552 0.084732 1.101589\n C 5.490260 0.222196 0.454932\n C 3.248943 -1.062878 0.602827\n O 3.906935 -2.032393 -0.162303\n H 0.592423 1.082897 -0.311505\n H 0.706424 0.062114 1.130020\n H 0.466538 -0.673300 -0.471100\n H 2.722202 0.072891 -1.180906\n H 4.224909 0.154785 2.191101\n H 5.422054 0.142667 -0.630735\n H 6.164339 -0.560076 0.811586\n H 5.918585 1.193817 0.710214\n H 2.670237 -1.518579 1.414786\n H 3.314409 -2.773610 -0.304241"
  },
  {
    "path": "test/qm7/3412.xyz",
    "content": "15\ncharge = 0\n C 0.884230 0.106850 0.277821\n C 2.316239 -0.057873 -0.162543\n O 3.203927 0.975366 0.310798\n C 4.054635 0.065513 1.037494\n C 5.489630 0.058140 0.576584\n C 3.164757 -1.082664 0.579144\n O 3.142282 -2.262381 0.732997\n H 0.455175 1.007243 -0.166087\n H 0.815206 0.189147 1.364174\n H 0.295628 -0.754217 -0.046785\n H 2.382973 -0.163554 -1.253447\n H 3.989338 0.245578 2.118699\n H 5.556363 -0.143427 -0.494218\n H 6.047185 -0.712351 1.113924\n H 5.954241 1.025530 0.776935"
  },
  {
    "path": "test/qm7/3413.xyz",
    "content": "15\ncharge = 0\n C 1.215356 0.084486 0.233110\n C 2.626504 -0.259373 -0.212964\n O 3.554869 0.780574 0.026288\n C 4.216042 0.528762 1.260245\n C 4.369787 -0.979723 1.333680\n C 3.169638 -1.464000 0.546396\n O 2.710555 -2.571395 0.524851\n H 0.850782 0.950947 -0.320217\n H 1.183025 0.318153 1.299978\n H 0.552849 -0.763149 0.047791\n H 2.634391 -0.478923 -1.285573\n H 3.619499 0.904624 2.102752\n H 5.160264 1.072645 1.241587\n H 4.381987 -1.405767 2.336609\n H 5.269732 -1.314662 0.807566"
  },
  {
    "path": "test/qm7/3414.xyz",
    "content": "13\ncharge = 0\n C 0.934395 -0.023817 0.001831\n C 2.268687 -0.116269 0.001638\n O 2.995846 1.061424 0.000656\n C 4.339249 1.042005 0.000535\n C 5.068108 -0.078495 0.001249\n C 4.369229 -1.337221 0.002206\n C 3.026695 -1.345402 0.002388\n H 0.437535 0.935958 0.001244\n H 0.337999 -0.924473 0.002586\n H 4.745873 2.045024 -0.000225\n H 6.146951 -0.018878 0.001095\n H 4.927448 -2.265796 0.002776\n H 2.461084 -2.268669 0.003111"
  },
  {
    "path": "test/qm7/3415.xyz",
    "content": "13\ncharge = 0\n C 0.941033 -0.014278 -0.087105\n C 2.272511 -0.083669 -0.084156\n O 3.060831 1.038498 -0.079921\n C 4.377952 0.656512 -0.077674\n C 5.373086 1.543837 -0.073460\n C 4.414337 -0.791079 -0.080687\n C 3.150000 -1.235564 -0.084580\n H 0.427913 0.937235 -0.086263\n H 0.359485 -0.924891 -0.090407\n H 5.177884 2.607116 -0.071639\n H 6.396537 1.197472 -0.071820\n H 5.324850 -1.371451 -0.079810\n H 2.802980 -2.258029 -0.087576"
  },
  {
    "path": "test/qm7/3416.xyz",
    "content": "15\ncharge = 0\n C 1.041858 0.076684 0.129530\n C 2.376993 0.051091 0.088471\n O 3.072899 1.180865 0.390369\n C 4.374558 1.270617 -0.169194\n C 5.231625 0.074099 0.185916\n C 4.474156 -1.177202 -0.112850\n C 3.142889 -1.155047 -0.187933\n H 0.508511 0.989914 0.357080\n H 0.479027 -0.830534 -0.039087\n H 4.793183 2.200319 0.217242\n H 4.293300 1.355162 -1.260607\n H 5.518928 0.104932 1.244454\n H 6.162042 0.113550 -0.389695\n H 5.019718 -2.102045 -0.267901\n H 2.574622 -2.047604 -0.422096"
  },
  {
    "path": "test/qm7/3417.xyz",
    "content": "19\ncharge = 0\n C 0.942723 0.064854 -0.167550\n C 2.449397 0.047806 -0.000403\n O 3.084549 0.057752 -1.279747\n C 2.999665 1.184290 0.862204\n C 4.428374 0.749327 1.182449\n C 4.374837 -0.792832 1.244805\n C 2.986413 -1.188385 0.714612\n H 0.619386 0.976608 -0.680080\n H 0.435978 0.029665 0.799730\n H 0.616960 -0.790642 -0.763191\n H 2.848867 0.878470 -1.721713\n H 2.401003 1.259069 1.776342\n H 2.940883 2.153240 0.356270\n H 4.799420 1.194926 2.107440\n H 5.098078 1.066400 0.381178\n H 4.522395 -1.159484 2.262887\n H 5.167134 -1.229892 0.635607\n H 2.312448 -1.436801 1.539049\n H 3.008791 -2.043871 0.037220"
  },
  {
    "path": "test/qm7/3418.xyz",
    "content": "15\ncharge = 0\n C 1.000532 0.068477 0.119520\n C 2.528773 0.070155 0.175573\n O 2.975626 0.016007 1.522427\n C 3.086346 1.238910 -0.610804\n C 3.769891 0.788191 -1.664337\n C 3.770191 -0.683549 -1.645196\n C 3.091270 -1.109736 -0.578896\n H 0.602683 0.961273 0.612189\n H 0.613016 -0.811759 0.636221\n H 0.645559 0.062697 -0.912792\n H 2.623479 0.783516 1.982057\n H 2.901807 2.272352 -0.344780\n H 4.254345 1.391573 -2.421638\n H 4.253569 -1.306318 -2.386965\n H 2.920022 -2.131491 -0.268569"
  },
  {
    "path": "test/qm7/3419.xyz",
    "content": "17\ncharge = 0\n C 1.007457 0.056591 0.071454\n C 2.527132 0.054732 0.041579\n O 3.043083 0.116333 1.361772\n C 3.051002 -1.165440 -0.755426\n C 3.362621 -0.601027 -2.106499\n C 3.367566 0.727687 -2.093792\n C 3.059909 1.273287 -0.735090\n H 0.628363 -0.831991 0.587585\n H 0.602245 0.049956 -0.943479\n H 0.638947 0.944119 0.590542\n H 2.618289 -0.569797 1.883974\n H 2.323482 -1.984007 -0.785465\n H 3.956227 -1.556096 -0.275224\n H 3.590240 -1.215780 -2.969897\n H 3.598866 1.356241 -2.945987\n H 2.339974 2.097366 -0.747254\n H 3.964517 1.649325 -0.243593"
  },
  {
    "path": "test/qm7/3420.xyz",
    "content": "17\ncharge = 0\n C 0.901591 -0.011741 0.011219\n C 2.424962 -0.051251 0.053392\n O 2.944529 0.133440 -1.257584\n C 2.967701 -1.327838 0.731311\n C 3.293338 -0.933892 2.178635\n C 3.420184 0.559043 2.095781\n C 2.968052 1.033994 0.943371\n H 0.515189 -0.804826 -0.638717\n H 0.553783 0.949359 -0.373573\n H 0.479004 -0.160461 1.007486\n H 2.473198 -0.456519 -1.852355\n H 3.887754 -1.598913 0.209037\n H 2.275088 -2.170032 0.659111\n H 4.199715 -1.416356 2.555661\n H 2.488019 -1.212788 2.869801\n H 3.807489 1.163695 2.908090\n H 2.925606 2.076566 0.650742"
  },
  {
    "path": "test/qm7/3421.xyz",
    "content": "15\ncharge = 0\n C 1.017406 0.056938 -0.072096\n C 2.497733 -0.093863 0.236764\n O 3.209175 1.072453 -0.225202\n C 3.606991 1.072437 -1.507404\n C 3.783551 -0.040623 -2.230032\n C 3.627141 -1.313954 -1.558963\n C 3.072980 -1.350916 -0.345489\n H 0.625575 0.981148 0.358437\n H 0.465474 -0.786722 0.349436\n H 0.853209 0.066164 -1.151617\n H 2.643752 -0.074693 1.319887\n H 3.832265 2.070715 -1.865380\n H 4.133661 0.029801 -3.250063\n H 4.014451 -2.213666 -2.024180\n H 2.989027 -2.268321 0.225502"
  },
  {
    "path": "test/qm7/3422.xyz",
    "content": "15\ncharge = 0\n C 0.909864 0.179337 -0.201809\n C 2.379067 0.069868 0.154981\n O 2.605002 -1.092211 0.957876\n C 3.207965 -0.742236 2.128637\n C 3.550376 -1.630691 3.062712\n C 3.382212 0.701270 2.131878\n C 2.910558 1.190481 0.988436\n H 0.583143 -0.716823 -0.731838\n H 0.741948 1.043049 -0.849689\n H 0.305885 0.294423 0.700182\n H 2.966850 -0.045480 -0.767606\n H 3.361416 -2.687125 2.931681\n H 4.027176 -1.292322 3.971209\n H 3.828081 1.247717 2.950509\n H 2.892047 2.225242 0.674351"
  },
  {
    "path": "test/qm7/3423.xyz",
    "content": "17\ncharge = 0\n C 1.064051 0.082821 -0.117227\n C 2.530504 -0.011241 0.263499\n O 2.760205 -1.153908 1.081149\n C 3.343162 -0.788794 2.327684\n C 4.661354 -1.513927 2.529671\n C 3.465992 0.701042 2.255031\n C 3.026793 1.136480 1.085943\n H 0.751868 -0.826741 -0.633837\n H 0.894038 0.932180 -0.784376\n H 0.445612 0.208499 0.774084\n H 3.125552 -0.115652 -0.657284\n H 2.654122 -1.083074 3.134822\n H 5.376834 -1.227839 1.755762\n H 4.506612 -2.593422 2.480770\n H 5.087060 -1.272025 3.507249\n H 3.870695 1.301085 3.060191\n H 3.003857 2.163206 0.743269"
  },
  {
    "path": "test/qm7/3424.xyz",
    "content": "17\ncharge = 0\n C 1.019219 0.064618 -0.171287\n C 2.470321 -0.110210 0.231927\n O 2.601510 -1.234394 1.099881\n C 3.316849 -0.876276 2.263312\n C 3.527685 0.603842 2.174383\n C 4.188888 1.376295 3.256468\n C 3.048449 1.026940 1.012242\n H 0.650043 -0.843343 -0.652124\n H 0.914982 0.892831 -0.877201\n H 0.402686 0.271302 0.706111\n H 3.066134 -0.297086 -0.677092\n H 4.275854 -1.416907 2.307904\n H 2.742647 -1.162567 3.155789\n H 5.199298 0.999437 3.446513\n H 3.637645 1.284906 4.198071\n H 4.262159 2.434884 3.005071\n H 3.065049 2.046616 0.647020"
  },
  {
    "path": "test/qm7/3425.xyz",
    "content": "17\ncharge = 0\n C 0.995824 0.161948 0.147967\n C 2.497900 -0.094377 0.172695\n O 3.226526 1.046344 -0.246270\n C 3.399575 1.136143 -1.642949\n C 4.232332 -0.016324 -2.170098\n C 3.693480 -1.303807 -1.635339\n C 2.881067 -1.327591 -0.585997\n H 0.756086 1.033025 0.760318\n H 0.452790 -0.700427 0.542770\n H 0.643645 0.339856 -0.870435\n H 2.798425 -0.237966 1.218301\n H 3.882450 2.098110 -1.824725\n H 2.426704 1.148218 -2.155120\n H 5.282823 0.107863 -1.880273\n H 4.210700 -0.018257 -3.265361\n H 3.972281 -2.229241 -2.130365\n H 2.469113 -2.265215 -0.224019"
  },
  {
    "path": "test/qm7/3426.xyz",
    "content": "17\ncharge = 0\n C 1.033082 -0.008217 0.023093\n C 2.539286 -0.062573 -0.174916\n O 2.999717 -1.354918 -0.482566\n C 2.690728 -1.776168 -1.796401\n C 3.212889 -0.775803 -2.809105\n C 2.691940 0.599252 -2.439257\n O 3.000866 0.897796 -1.092215\n H 0.745879 -0.716480 0.802008\n H 0.474415 -0.252615 -0.881035\n H 0.746753 0.996476 0.338433\n H 3.034900 0.191483 0.764779\n H 1.605971 -1.910726 -1.918150\n H 3.158019 -2.755255 -1.914204\n H 2.894511 -1.049062 -3.819428\n H 4.306233 -0.769531 -2.783871\n H 1.607280 0.655076 -2.612529\n H 3.160131 1.384855 -3.034636"
  },
  {
    "path": "test/qm7/3427.xyz",
    "content": "15\ncharge = 0\n C 0.881951 -0.031033 0.320704\n C 2.232443 0.002004 -0.326226\n O 2.484231 -1.182207 -1.066024\n C 3.217584 -0.745034 -2.147963\n C 3.133360 0.573867 -2.269222\n C 3.643961 1.529865 -3.266564\n O 2.339727 1.072550 -1.254747\n H 0.827851 -0.868172 1.018201\n H 0.107707 -0.145238 -0.438933\n H 0.712702 0.895284 0.871613\n H 3.042724 0.118291 0.416763\n H 3.697655 -1.487694 -2.762088\n H 4.214885 1.006523 -4.033668\n H 4.287629 2.281742 -2.801485\n H 2.816277 2.058842 -3.748769"
  },
  {
    "path": "test/qm7/3428.xyz",
    "content": "15\ncharge = 0\n C 1.256909 0.127965 -0.293839\n C 2.698388 0.037977 0.162537\n O 3.473073 1.137989 -0.197747\n C 3.603813 1.305257 -1.599774\n C 3.871810 -0.003403 -2.257753\n C 3.726687 -1.129476 -1.566222\n O 3.275018 -1.183355 -0.293890\n H 0.822095 1.068332 0.049669\n H 0.686804 -0.699826 0.129678\n H 1.180425 0.074520 -1.380829\n H 2.757160 -0.013429 1.250769\n H 4.445862 1.989555 -1.733836\n H 2.714851 1.804730 -2.015415\n H 4.224317 -0.037410 -3.280012\n H 3.967297 -2.111916 -1.954827"
  },
  {
    "path": "test/qm7/3429.xyz",
    "content": "15\ncharge = 0\n C 1.147421 -0.078358 0.041717\n C 2.645097 -0.078941 0.036534\n O 3.153424 1.012315 0.746837\n C 4.436125 0.609451 1.179319\n C 4.288375 -0.879051 1.347395\n C 5.073268 -1.730884 1.990444\n O 3.152013 -1.235913 0.697702\n H 0.778770 0.817481 -0.459754\n H 0.782717 -0.092216 1.069434\n H 0.773350 -0.956026 -0.486593\n H 3.048931 -0.081580 -0.990130\n H 4.680007 1.127920 2.106153\n H 5.198797 0.845971 0.423488\n H 5.947258 -1.367978 2.512957\n H 4.856946 -2.790192 2.009996"
  },
  {
    "path": "test/qm7/3430.xyz",
    "content": "17\ncharge = 0\n C 1.017870 -0.073456 -0.034958\n C 2.532919 -0.033496 -0.005670\n O 3.052257 0.024642 -1.331999\n C 3.124411 1.094768 0.843142\n C 4.493040 0.537224 1.177543\n O 4.262280 -0.836339 1.432293\n C 3.169187 -1.269852 0.641022\n H 0.615443 0.830655 -0.502453\n H 0.604110 -0.140607 0.973404\n H 0.672021 -0.933764 -0.612416\n H 2.695513 0.809376 -1.758105\n H 2.537332 1.227773 1.756316\n H 3.151084 2.044352 0.303676\n H 4.945975 0.974833 2.069123\n H 5.181247 0.664347 0.331380\n H 2.460742 -1.793826 1.289953\n H 3.505289 -1.954630 -0.144452"
  },
  {
    "path": "test/qm7/3431.xyz",
    "content": "15\ncharge = 0\n C 1.058897 0.064523 0.303673\n C 2.537399 0.061184 -0.018560\n O 2.768662 -0.020087 -1.404437\n C 3.338515 1.164613 0.735643\n C 3.856277 0.069498 1.654447\n O 4.384461 0.069161 2.725096\n C 3.340200 -1.023427 0.734113\n H 0.572229 0.947391 -0.123534\n H 0.887760 0.085276 1.382664\n H 0.580597 -0.827824 -0.105807\n H 2.243314 0.654937 -1.843763\n H 2.797042 1.990432 1.200641\n H 4.145875 1.556749 0.110665\n H 2.799948 -1.854298 1.190024\n H 4.144614 -1.413329 0.103925"
  },
  {
    "path": "test/qm7/3432.xyz",
    "content": "17\ncharge = 0\n C 1.006371 0.062355 0.438818\n C 2.336205 0.135911 -0.281793\n O 2.151599 0.163932 -1.678903\n C 3.304137 1.188195 0.312863\n C 3.972306 0.066251 1.107566\n O 5.371280 0.163609 1.160361\n C 3.335142 -0.951995 0.142062\n H 0.405345 0.954397 0.230960\n H 1.140897 0.003661 1.521643\n H 0.446679 -0.816776 0.110774\n H 1.508450 0.848055 -1.887133\n H 2.888179 2.037939 0.857574\n H 3.989070 1.537038 -0.462142\n H 3.550987 -0.018824 2.117233\n H 5.713738 -0.586522 1.653236\n H 2.937106 -1.887555 0.540170\n H 4.020889 -1.155573 -0.682378"
  },
  {
    "path": "test/qm7/3433.xyz",
    "content": "17\ncharge = 0\n C 1.061000 0.032734 -0.118402\n C 2.565766 -0.006536 -0.132397\n O 3.076807 1.023760 0.698455\n C 4.342280 0.610840 1.148340\n O 4.488273 -0.753816 0.846729\n C 3.210676 -1.244128 0.471993\n C 3.372384 -2.425306 -0.447122\n H 0.699732 0.990360 -0.496548\n H 0.684244 -0.100210 0.898045\n H 0.652154 -0.757449 -0.752692\n H 2.942272 0.121829 -1.160171\n H 4.392173 0.790544 2.230313\n H 5.147341 1.157902 0.640274\n H 2.643933 -1.534186 1.371548\n H 3.928457 -2.139910 -1.342733\n H 2.395736 -2.813140 -0.746498\n H 3.915661 -3.228188 0.053666"
  },
  {
    "path": "test/qm7/3434.xyz",
    "content": "13\ncharge = 0\n C 0.985387 0.072674 0.062798\n C 2.272591 0.025104 -0.256518\n O 2.979352 1.119743 -0.652184\n C 4.305778 0.738825 -0.916188\n O 4.410659 -0.640836 -0.671753\n C 3.199166 -1.114565 -0.269065\n C 2.986429 -2.388485 0.035879\n H 0.434922 1.001794 0.020693\n H 0.473476 -0.826983 0.370389\n H 4.984420 1.283154 -0.250521\n H 4.546521 0.946181 -1.964524\n H 3.783087 -3.116318 -0.024479\n H 2.004612 -2.710097 0.349964"
  },
  {
    "path": "test/qm7/3435.xyz",
    "content": "15\ncharge = 0\n C 0.938634 0.226313 0.155800\n C 2.392274 -0.072218 -0.064274\n O 3.259701 0.967809 0.496470\n C 3.920530 0.063388 1.268535\n O 4.841446 0.259631 1.989287\n C 3.078475 -1.119680 0.822865\n C 3.814484 -2.274939 0.182950\n H 0.647326 1.140215 -0.365376\n H 0.724437 0.352251 1.219486\n H 0.326721 -0.594107 -0.227744\n H 2.628273 -0.186903 -1.125761\n H 2.430991 -1.461907 1.635109\n H 4.457165 -1.931852 -0.631021\n H 3.113947 -3.009454 -0.220409\n H 4.445476 -2.776965 0.918503"
  },
  {
    "path": "test/qm7/3436.xyz",
    "content": "15\ncharge = 0\n C 0.938849 0.107081 -0.028018\n C 2.440431 0.001476 -0.038241\n O 3.012582 1.050839 0.734005\n C 4.252033 0.569941 1.133134\n O 4.095894 -0.822206 1.348897\n C 3.025435 -1.226841 0.616451\n C 2.625956 -2.487746 0.538497\n H 0.624972 1.057259 -0.463174\n H 0.560903 0.039596 0.992865\n H 0.501860 -0.700178 -0.618338\n H 2.817814 0.069368 -1.071816\n H 4.550251 1.049029 2.066430\n H 5.015733 0.722695 0.354153\n H 3.158074 -3.278113 1.050004\n H 1.751721 -2.742503 -0.043339"
  },
  {
    "path": "test/qm7/3437.xyz",
    "content": "11\ncharge = 0\n C 1.071761 0.013697 -0.142506\n C 2.381952 0.112831 0.061262\n O 3.164899 -0.976332 0.328815\n C 4.472942 -0.556553 0.491538\n O 5.355867 -1.318717 0.733972\n C 4.479730 0.903795 0.307182\n C 3.227562 1.291162 0.051293\n H 0.568054 -0.942495 -0.104289\n H 0.494385 0.903703 -0.350838\n H 5.379462 1.494309 0.380727\n H 2.857087 2.288799 -0.136545"
  },
  {
    "path": "test/qm7/3438.xyz",
    "content": "13\ncharge = 0\n C 0.829475 0.085618 0.033226\n C 2.163338 0.035888 0.023146\n O 2.855190 1.211939 0.005242\n C 4.255773 1.265392 -0.007133\n O 4.969017 0.046631 0.000967\n C 4.275664 -1.104408 0.018763\n C 2.945850 -1.174707 0.029867\n H 0.303065 1.029936 0.027366\n H 0.262204 -0.833752 0.047564\n H 4.572391 1.822507 0.880080\n H 4.557486 1.801960 -0.912048\n H 4.934422 -1.963393 0.022903\n H 2.446225 -2.131611 0.044055"
  },
  {
    "path": "test/qm7/3439.xyz",
    "content": "15\ncharge = 0\n C 0.894004 -0.075102 -0.260902\n C 2.394443 -0.004135 -0.026814\n O 3.062390 0.240519 -1.264756\n C 2.946615 -1.260502 0.682625\n O 3.836132 -0.821081 1.715183\n C 3.646936 0.512484 1.832400\n C 2.829217 1.057696 0.940196\n H 0.640063 -0.921254 -0.909870\n H 0.547644 0.841200 -0.743111\n H 0.353289 -0.198921 0.678352\n H 2.628233 -0.277456 -1.949578\n H 3.503462 -1.896364 -0.006925\n H 2.148375 -1.839191 1.156633\n H 4.195345 0.976745 2.641175\n H 2.578641 2.103283 0.851185"
  },
  {
    "path": "test/qm7/3440.xyz",
    "content": "13\ncharge = 0\n C 0.891311 0.111334 -0.161248\n C 2.382562 0.042089 0.097119\n O 2.702030 -1.132822 0.835315\n C 3.360812 -0.808081 1.983928\n O 3.736013 -1.628029 2.766991\n C 3.485186 0.663066 2.022079\n C 2.922189 1.159073 0.928589\n H 0.565001 -0.771860 -0.711625\n H 0.652340 0.997058 -0.754144\n H 0.342742 0.160659 0.781053\n H 2.920227 -0.014182 -0.858640\n H 3.965497 1.182122 2.837532\n H 2.836380 2.198771 0.640071"
  },
  {
    "path": "test/qm7/3441.xyz",
    "content": "15\ncharge = 0\n C 1.100897 0.242292 -0.042983\n C 2.590937 -0.035765 0.053527\n O 3.362038 1.103191 -0.336476\n C 3.629992 1.118722 -1.694020\n O 4.458574 0.047761 -2.096464\n C 3.970323 -1.136198 -1.662059\n C 3.047723 -1.238757 -0.709220\n H 0.837905 1.104115 0.573534\n H 0.531118 -0.622276 0.306601\n H 0.803609 0.441276 -1.074884\n H 2.849247 -0.179163 1.109137\n H 4.171187 2.036714 -1.915725\n H 2.702773 1.057593 -2.283321\n H 4.410121 -1.982207 -2.176642\n H 2.672077 -2.214918 -0.430696"
  },
  {
    "path": "test/qm7/3442.xyz",
    "content": "19\ncharge = 0\n C 3.063094 -0.253367 0.995344\n C 2.037809 0.264053 -0.001170\n C 2.664058 0.790296 -1.264366\n C 1.959198 1.809524 -2.104899\n C 3.186849 2.192055 -1.321861\n C 4.455446 2.504094 -2.055147\n O 4.500916 3.832638 -2.534347\n H 2.583782 -0.629946 1.901853\n H 3.759900 0.536728 1.286937\n H 3.650804 -1.069904 0.566941\n H 1.443716 1.061717 0.458826\n H 1.330835 -0.534567 -0.253115\n H 3.247494 0.056785 -1.816605\n H 0.998453 2.173363 -1.759626\n H 2.047765 1.729309 -3.183282\n H 3.016157 2.800975 -0.438012\n H 4.584202 1.784579 -2.878352\n H 5.319532 2.398795 -1.393540\n H 3.680690 3.996362 -3.008468"
  },
  {
    "path": "test/qm7/3443.xyz",
    "content": "15\ncharge = 0\n C 1.920782 0.925142 -1.092814\n C 2.569828 0.201000 -0.191876\n C 3.216417 0.694978 1.041105\n C 4.626232 1.164851 1.034668\n C 3.513223 2.165580 1.246654\n C 3.322800 2.704254 2.606185\n O 3.582588 2.101269 3.616502\n H 1.493871 0.466110 -1.976396\n H 1.784284 1.995549 -0.982912\n H 2.657994 -0.872971 -0.346635\n H 2.925615 0.184579 1.955518\n H 5.139829 1.214373 0.082871\n H 5.234382 0.946821 1.904015\n H 3.287478 2.842461 0.432636\n H 2.907977 3.732604 2.657888"
  },
  {
    "path": "test/qm7/3444.xyz",
    "content": "19\ncharge = 0\n C 3.351231 -0.746019 0.621143\n C 2.256646 0.047169 -0.077149\n C 2.793100 1.113766 -0.992608\n C 1.965929 2.315032 -1.377965\n C 3.182606 2.494171 -0.537574\n C 3.069053 2.932186 0.894320\n O 4.247515 3.096166 -1.224141\n H 2.933383 -1.530425 1.256663\n H 3.967457 -0.098952 1.250793\n H 4.012345 -1.225842 -0.105896\n H 1.591757 0.495246 0.668022\n H 1.627226 -0.633818 -0.661733\n H 3.428213 0.740025 -1.792062\n H 1.000342 2.435220 -0.899172\n H 2.021614 2.665937 -2.400456\n H 2.211099 2.478337 1.391734\n H 2.956145 4.018037 0.940140\n H 3.966724 2.662522 1.460415\n H 5.067814 2.740041 -0.869963"
  },
  {
    "path": "test/qm7/3445.xyz",
    "content": "17\ncharge = 0\n C 3.008259 0.318355 1.302055\n C 2.230585 -0.253539 0.126728\n C 3.006282 -1.305408 -0.618735\n C 2.974898 -2.723943 -0.196323\n C 2.262007 -2.314464 -1.468013\n C 2.863460 -2.709643 -2.746923\n O 2.254188 -2.968482 -3.750641\n H 2.426550 1.078536 1.827834\n H 3.939328 0.784680 0.969067\n H 3.268052 -0.463520 2.020088\n H 1.956107 0.550646 -0.564036\n H 1.289887 -0.689649 0.480057\n H 3.948561 -0.962557 -1.040094\n H 2.339040 -2.999965 0.636283\n H 3.872538 -3.322590 -0.299957\n H 1.178938 -2.279212 -1.457709\n H 3.978431 -2.754245 -2.731492"
  },
  {
    "path": "test/qm7/3446.xyz",
    "content": "19\ncharge = 0\n C 2.322997 0.601808 -1.089906\n C 1.856553 -0.393248 -0.038791\n C 2.928726 -1.368497 0.362496\n C 2.577598 -2.696856 0.981485\n C 3.130106 -2.645648 -0.396093\n O 4.408590 -3.150533 -0.572658\n C 5.067085 -2.571062 -1.669979\n H 1.526105 1.297094 -1.363955\n H 2.648575 0.089419 -1.999269\n H 3.167206 1.192538 -0.723779\n H 0.991319 -0.951174 -0.415348\n H 1.502505 0.144331 0.848371\n H 3.846827 -0.924318 0.738364\n H 1.530732 -2.948480 1.105481\n H 3.237015 -3.081535 1.749245\n H 2.451010 -2.842065 -1.227884\n H 6.056478 -3.024737 -1.732559\n H 5.175170 -1.485640 -1.547726\n H 4.528903 -2.763110 -2.608195"
  },
  {
    "path": "test/qm7/3447.xyz",
    "content": "19\ncharge = 0\n C 1.732487 -0.853153 -0.082577\n C 2.592093 0.332478 0.324895\n C 3.072675 1.141094 -0.854337\n C 2.181369 2.178102 -1.440507\n C 3.416139 2.589206 -0.678462\n O 3.813678 0.435991 -1.806838\n C 5.096645 0.060801 -1.372852\n H 1.408792 -1.424138 0.790494\n H 2.282838 -1.525591 -0.743541\n H 0.840328 -0.522798 -0.620575\n H 3.452243 -0.010630 0.911378\n H 2.028935 0.999267 0.984812\n H 1.212279 2.338579 -0.983267\n H 2.206939 2.287761 -2.517049\n H 3.298884 3.037721 0.300904\n H 4.243569 2.974383 -1.261645\n H 5.613354 -0.362456 -2.234764\n H 5.062565 -0.697579 -0.580996\n H 5.664798 0.924152 -1.004084"
  },
  {
    "path": "test/qm7/3448.xyz",
    "content": "19\ncharge = 0\n C 1.208256 0.294015 -0.662177\n C 2.508178 -0.067768 0.039607\n C 3.139317 -1.332246 -0.496927\n C 4.405609 -1.915244 0.164358\n C 3.868161 -3.327356 -0.134514\n C 2.470479 -2.698332 -0.239188\n O 1.520312 -3.214388 -1.127461\n H 0.757105 1.189670 -0.229038\n H 0.482386 -0.519412 -0.591035\n H 1.377145 0.488965 -1.725169\n H 2.326220 -0.195935 1.113726\n H 3.221626 0.760009 -0.049269\n H 3.316190 -1.237049 -1.577700\n H 4.417712 -1.708508 1.237557\n H 5.372687 -1.637337 -0.255022\n H 4.027932 -4.123164 0.593935\n H 4.204663 -3.673541 -1.116723\n H 1.984610 -2.689383 0.741869\n H 1.908621 -3.230387 -2.006637"
  },
  {
    "path": "test/qm7/3449.xyz",
    "content": "15\ncharge = 0\n C 2.290955 1.104352 0.505269\n C 2.196673 0.019060 -0.250030\n C 3.094571 -1.161632 -0.183245\n C 4.047162 -1.415496 1.009068\n C 3.606178 -2.897217 1.062861\n C 2.472290 -2.536417 0.113641\n O 1.455545 -3.065995 -0.210957\n H 1.587266 1.921473 0.400664\n H 3.071899 1.222491 1.248914\n H 1.398680 -0.054954 -0.985215\n H 3.637415 -1.269884 -1.133552\n H 3.735842 -0.868689 1.899412\n H 5.104353 -1.229228 0.828285\n H 3.306803 -3.314563 2.025162\n H 4.312760 -3.583602 0.588303"
  },
  {
    "path": "test/qm7/3450.xyz",
    "content": "19\ncharge = 0\n C 1.879550 0.179106 -1.706686\n C 2.177415 0.128144 -0.217526\n C 3.002391 1.255217 0.373916\n C 3.228621 1.093730 1.855358\n C 4.124853 1.878000 -0.420964\n C 2.862117 2.644628 -0.156094\n O 2.859882 3.694545 0.760955\n H 1.303194 -0.699731 -2.003926\n H 2.792066 0.185382 -2.307542\n H 1.290221 1.057515 -1.979667\n H 2.696634 -0.811671 0.007182\n H 1.230721 0.084035 0.334570\n H 3.795656 0.179702 2.055355\n H 2.274640 1.019350 2.385935\n H 3.772911 1.939720 2.273424\n H 4.322245 1.544176 -1.432581\n H 5.003037 2.177115 0.139991\n H 2.190976 2.790719 -0.999503\n H 3.331778 4.433510 0.368403"
  },
  {
    "path": "test/qm7/3451.xyz",
    "content": "19\ncharge = 0\n C 0.661185 -0.161818 -0.218136\n C 2.168303 -0.036336 -0.048177\n C 3.009554 -1.104484 -0.726156\n C 3.389061 -2.408645 -0.050884\n C 2.903400 -2.748569 1.328310\n C 2.467543 -2.417572 -1.212955\n O 2.951071 -2.968924 -2.398964\n H 0.150234 0.685178 0.246030\n H 0.267039 -1.070852 0.243199\n H 0.381297 -0.182738 -1.274681\n H 2.406504 -0.001756 1.020882\n H 2.478406 0.934562 -0.445309\n H 3.799706 -0.719506 -1.363305\n H 4.391309 -2.753308 -0.285644\n H 3.527030 -2.281618 2.095876\n H 2.925604 -3.828964 1.493393\n H 1.877157 -2.411668 1.491905\n H 1.421319 -2.635902 -1.003762\n H 2.594607 -2.461471 -3.133122"
  },
  {
    "path": "test/qm7/3452.xyz",
    "content": "17\ncharge = 0\n C 0.996030 0.332611 -0.133217\n C 2.477928 0.034217 0.029733\n C 3.018391 -0.883523 -1.048096\n C 4.499895 -1.342020 -1.021672\n C 4.071277 -2.794805 -1.332505\n C 2.645662 -2.366560 -1.010697\n O 1.655203 -2.961927 -0.707393\n H 0.635303 0.981830 0.667573\n H 0.410447 -0.588205 -0.115789\n H 0.799759 0.836696 -1.083843\n H 2.658376 -0.425095 1.008234\n H 3.053674 0.966400 0.017155\n H 2.764350 -0.492130 -2.042130\n H 4.929170 -1.248243 -0.022496\n H 5.166628 -0.866156 -1.739401\n H 4.479992 -3.606506 -0.729181\n H 4.173015 -3.056673 -2.389286"
  },
  {
    "path": "test/qm7/3453.xyz",
    "content": "15\ncharge = 0\n C 3.600660 -0.570488 -0.794318\n C 2.426795 0.043647 -0.037059\n C 2.779798 1.276398 0.706372\n C 2.392305 2.572775 0.604518\n C 3.102815 3.292586 1.612241\n C 3.868523 2.379000 2.249234\n O 3.683929 1.150924 1.711311\n H 3.292455 -1.481655 -1.311646\n H 4.412416 -0.827446 -0.111509\n H 3.994053 0.127464 -1.536499\n H 2.018151 -0.694210 0.662849\n H 1.620517 0.295960 -0.729915\n H 1.682101 2.967724 -0.104860\n H 3.048319 4.347207 1.830438\n H 4.566444 2.437735 3.067842"
  },
  {
    "path": "test/qm7/3454.xyz",
    "content": "13\ncharge = 0\n C 2.753152 -1.264753 0.235007\n C 2.394499 -0.011383 -0.041015\n C 2.977960 0.829268 -1.051908\n C 2.707510 2.111840 -1.431114\n C 3.605836 2.421955 -2.488547\n C 4.354889 1.308682 -2.674815\n O 3.987658 0.336589 -1.813976\n H 2.256581 -1.825010 1.016671\n H 3.547712 -1.760478 -0.309913\n H 1.594259 0.459457 0.522214\n H 1.953584 2.751400 -0.999827\n H 3.685837 3.346545 -3.037446\n H 5.155712 1.061679 -3.352122"
  },
  {
    "path": "test/qm7/3455.xyz",
    "content": "11\ncharge = 0\n C 1.072696 -0.106373 -0.032803\n C 2.273330 -0.034843 -0.029462\n C 3.674839 0.070597 -0.025975\n C 4.512773 1.146511 -0.026570\n C 5.832919 0.625101 -0.021639\n C 5.700825 -0.724334 -0.018421\n O 4.403032 -1.079739 -0.020985\n H 0.010477 -0.172058 -0.035943\n H 4.208088 2.180419 -0.030125\n H 6.757760 1.179145 -0.020615\n H 6.411362 -1.534426 -0.014363"
  },
  {
    "path": "test/qm7/3456.xyz",
    "content": "19\ncharge = 0\n C 2.534493 -1.564081 -0.128790\n C 2.489222 -0.045857 -0.114756\n C 2.928090 0.578622 -1.421739\n C 2.889312 2.098844 -1.460091\n C 3.934360 2.412739 -2.520853\n C 4.978309 1.336831 -2.251510\n O 4.285061 0.232393 -1.690236\n H 2.221848 -1.978497 0.832282\n H 3.545218 -1.917519 -0.339666\n H 1.871153 -1.970302 -0.897851\n H 3.132376 0.343443 0.682201\n H 1.471131 0.298172 0.101243\n H 2.300474 0.177416 -2.235322\n H 3.193387 2.500631 -0.487646\n H 1.897078 2.487620 -1.694576\n H 4.342870 3.421995 -2.450275\n H 3.506975 2.290587 -3.519986\n H 5.732710 1.687485 -1.535649\n H 5.498263 1.011957 -3.157791"
  },
  {
    "path": "test/qm7/3457.xyz",
    "content": "17\ncharge = 0\n C 1.254275 -0.564444 -0.403489\n C 2.133947 0.259097 0.146300\n C 2.865789 1.324996 -0.594702\n C 2.553441 2.743281 -0.121690\n C 3.840582 3.479113 -0.464138\n C 4.884909 2.420239 -0.147282\n O 4.270591 1.165313 -0.402108\n H 0.726764 -1.308676 0.181507\n H 1.030690 -0.522908 -1.465252\n H 2.360888 0.193477 1.208708\n H 2.642600 1.234539 -1.667893\n H 2.385887 2.745279 0.960102\n H 1.664316 3.151565 -0.603126\n H 3.983364 4.397799 0.106956\n H 3.862093 3.732863 -1.527649\n H 5.189561 2.469420 0.906396\n H 5.783885 2.503749 -0.764241"
  },
  {
    "path": "test/qm7/3458.xyz",
    "content": "15\ncharge = 0\n C 0.587850 0.567859 -0.112699\n C 1.871128 0.865537 0.078160\n C 2.831456 -0.019847 0.697202\n C 4.131020 0.188444 0.930546\n C 4.718570 -1.016994 1.595148\n C 3.491958 -1.942533 1.686145\n O 2.382696 -1.236790 1.108855\n H -0.086065 1.273048 -0.583121\n H 0.183268 -0.387928 0.197509\n H 2.268258 1.825711 -0.235779\n H 4.669309 1.089084 0.677342\n H 5.134576 -0.788311 2.581968\n H 5.527810 -1.464395 1.008572\n H 3.229276 -2.192511 2.716395\n H 3.624181 -2.871645 1.127357"
  },
  {
    "path": "test/qm7/3459.xyz",
    "content": "15\ncharge = 0\n C 3.002304 0.925675 0.781205\n C 2.384676 -0.095497 0.207039\n C 2.885827 -0.798062 -1.004214\n C 3.215577 -2.290765 -0.794065\n C 2.601580 -2.909087 -2.017537\n C 1.857905 -1.989178 -2.617030\n O 1.872614 -0.762070 -2.038910\n H 2.619616 1.387654 1.683575\n H 3.918330 1.335976 0.367417\n H 1.462656 -0.490214 0.628757\n H 3.760085 -0.271755 -1.404250\n H 2.763385 -2.679525 0.126801\n H 4.293644 -2.444658 -0.711103\n H 2.694427 -3.941073 -2.318658\n H 1.228493 -2.070111 -3.492926"
  },
  {
    "path": "test/qm7/3460.xyz",
    "content": "15\ncharge = 0\n C 0.981522 -0.134414 0.141864\n C 2.169633 -0.044297 -0.004502\n C 3.611465 0.089039 -0.190017\n C 4.223914 1.213361 0.672288\n C 5.511686 0.582367 1.187443\n C 5.101232 -0.873060 1.297636\n O 4.297350 -1.111332 0.156636\n H -0.071048 -0.225517 0.270736\n H 3.803278 0.269450 -1.254147\n H 3.552966 1.449556 1.500130\n H 4.379875 2.124424 0.094630\n H 5.844340 1.009527 2.134774\n H 6.318547 0.688237 0.457656\n H 4.528491 -1.051764 2.218934\n H 5.935419 -1.576068 1.266449"
  },
  {
    "path": "test/qm7/3461.xyz",
    "content": "13\ncharge = 0\n C 0.939896 0.125823 0.076998\n C 2.139369 0.069668 0.036291\n C 3.553002 0.000701 -0.011100\n C 4.340420 -1.070421 0.101778\n C 5.769628 -0.638438 -0.011945\n C 5.619470 0.880081 -0.216283\n O 4.212622 1.178958 -0.195900\n H -0.122726 0.174292 0.113365\n H 3.994746 -2.080908 0.252147\n H 6.280439 -1.118569 -0.852575\n H 6.345520 -0.878429 0.887531\n H 6.015019 1.216220 -1.176832\n H 6.092394 1.460842 0.578037"
  },
  {
    "path": "test/qm7/3462.xyz",
    "content": "13\ncharge = 0\n C 1.005642 -0.119028 0.454303\n C 2.163181 -0.042805 0.149416\n C 3.571808 0.011220 -0.194579\n C 4.128455 -1.275770 -0.844430\n C 4.978967 -0.696226 -1.937606\n C 4.712381 0.598698 -2.035426\n O 3.818792 1.081651 -1.134208\n H -0.023818 -0.177714 0.718512\n H 4.150474 0.251097 0.705744\n H 3.325479 -1.906040 -1.240525\n H 4.683542 -1.869321 -0.115351\n H 5.639161 -1.254977 -2.582485\n H 5.086916 1.333316 -2.734866"
  },
  {
    "path": "test/qm7/3463.xyz",
    "content": "17\ncharge = 0\n C 1.033131 0.197539 0.064294\n C 2.502697 0.094951 -0.165431\n C 3.112552 0.343527 -1.319881\n C 2.530542 0.777634 -2.637874\n C 3.654687 0.454434 -3.618652\n C 4.878676 0.633789 -2.738618\n O 4.470257 0.212131 -1.444195\n H 0.615518 -0.750130 0.420935\n H 0.492994 0.476303 -0.842379\n H 0.798555 0.948486 0.826629\n H 3.127406 -0.200245 0.672347\n H 2.327263 1.854083 -2.623678\n H 1.594492 0.269885 -2.869434\n H 3.665573 1.098621 -4.498388\n H 3.581924 -0.583650 -3.952255\n H 5.191537 1.685473 -2.698708\n H 5.735366 0.027159 -3.035431"
  },
  {
    "path": "test/qm7/3464.xyz",
    "content": "15\ncharge = 0\n C 1.075159 0.167530 -0.097689\n C 2.546487 -0.093652 -0.030794\n C 3.129187 -0.625186 1.035603\n C 2.515796 -1.064485 2.339300\n C 3.720603 -1.560979 3.080511\n C 4.775495 -1.404228 2.292872\n O 4.492938 -0.857539 1.073968\n H 0.798543 0.606218 -1.056663\n H 0.743830 0.859880 0.684326\n H 0.488180 -0.750020 0.021611\n H 3.169761 0.157637 -0.881625\n H 1.754751 -1.839918 2.185861\n H 2.009855 -0.233717 2.847119\n H 3.728698 -1.972616 4.077235\n H 5.818427 -1.635316 2.451885"
  },
  {
    "path": "test/qm7/3465.xyz",
    "content": "17\ncharge = 0\n C 1.041540 -0.249058 0.320490\n C 2.552950 -0.059004 0.243547\n C 3.072104 0.905825 1.244402\n C 3.940118 0.750183 2.242071\n C 4.173594 2.078852 2.902220\n C 3.052657 2.910556 2.268204\n O 2.597566 2.179898 1.119365\n H 0.701089 -0.949487 -0.445012\n H 0.523166 0.698963 0.169725\n H 0.748340 -0.643171 1.296160\n H 2.822952 0.303823 -0.754999\n H 3.067632 -1.011477 0.387647\n H 4.448559 -0.169934 2.486754\n H 5.169687 2.476335 2.672027\n H 4.083351 2.051455 3.991129\n H 3.364817 3.900716 1.935277\n H 2.204067 3.018915 2.951884"
  },
  {
    "path": "test/qm7/3466.xyz",
    "content": "19\ncharge = 0\n C 0.969849 0.184288 0.108169\n C 2.481867 0.069596 0.030787\n C 3.221694 0.339272 1.332509\n C 4.700327 0.060531 1.186535\n C 2.879560 1.652074 2.066006\n C 2.301539 0.742305 3.147397\n O 2.663420 -0.439089 2.424252\n H 0.514042 -0.087793 -0.846193\n H 0.643707 1.200721 0.343444\n H 0.574330 -0.485502 0.873710\n H 2.878791 0.752020 -0.729863\n H 2.749721 -0.942409 -0.293992\n H 5.140005 0.702928 0.418457\n H 4.862985 -0.981075 0.898447\n H 5.221314 0.239525 2.129194\n H 2.165341 2.302723 1.563149\n H 3.749430 2.237086 2.364140\n H 1.218194 0.813161 3.292275\n H 2.793585 0.788268 4.124286"
  },
  {
    "path": "test/qm7/3467.xyz",
    "content": "19\ncharge = 0\n C 2.285956 1.302301 -1.557705\n C 2.260999 0.697981 -0.165472\n C 3.521883 0.871599 0.649375\n C 3.485165 0.294988 2.044239\n C 2.559822 1.036938 2.997271\n C 4.482356 1.937741 0.365356\n O 4.735367 0.605268 -0.053679\n H 1.406070 0.990991 -2.124181\n H 3.172253 0.977607 -2.106211\n H 2.282543 2.394268 -1.527118\n H 2.077977 -0.381146 -0.238092\n H 1.420756 1.107785 0.403971\n H 4.507677 0.304871 2.431586\n H 3.187913 -0.757984 1.978552\n H 2.618903 0.612444 4.001687\n H 2.830192 2.094034 3.066602\n H 1.515764 0.980753 2.681435\n H 5.123239 2.300709 1.166905\n H 4.299153 2.647362 -0.436732"
  },
  {
    "path": "test/qm7/3468.xyz",
    "content": "17\ncharge = 0\n C 1.820649 1.242912 -0.690392\n C 2.517368 0.028573 -0.102755\n C 2.921584 -0.999768 -1.136542\n C 3.626183 -2.241807 -0.553193\n C 2.759657 -3.360191 -1.053699\n C 1.744453 -2.836039 -1.726793\n O 1.737694 -1.485520 -1.817462\n H 1.542272 1.953715 0.090578\n H 0.913328 0.951048 -1.221922\n H 2.469932 1.764719 -1.399223\n H 1.871844 -0.464227 0.632879\n H 3.424065 0.333770 0.431967\n H 3.538447 -0.525107 -1.908043\n H 3.657461 -2.201303 0.542453\n H 4.661234 -2.319791 -0.898213\n H 2.920212 -4.411940 -0.874078\n H 0.912917 -3.327143 -2.214353"
  },
  {
    "path": "test/qm7/3469.xyz",
    "content": "19\ncharge = 0\n C 2.409670 -1.102814 1.034330\n C 2.311062 0.055584 0.056778\n C 3.306384 1.150636 0.355563\n C 3.128734 2.480895 -0.383447\n C 2.831360 3.061670 1.004092\n C 3.742476 4.138581 1.528435\n O 3.068106 1.785016 1.628878\n H 1.657143 -1.866078 0.825217\n H 2.262203 -0.751861 2.057754\n H 3.392377 -1.580105 0.982496\n H 1.302859 0.484380 0.079440\n H 2.485428 -0.291255 -0.969028\n H 4.325804 0.743973 0.322387\n H 2.305074 2.506429 -1.097608\n H 4.029697 2.875786 -0.853743\n H 1.783772 3.359291 1.139180\n H 4.790200 3.862451 1.387034\n H 3.570231 4.297914 2.595476\n H 3.555711 5.082019 1.007357"
  },
  {
    "path": "test/qm7/3470.xyz",
    "content": "15\ncharge = 0\n C 3.504690 -0.526965 -0.886572\n C 2.373683 0.065184 -0.052533\n C 2.824128 1.153338 0.863568\n C 2.472936 2.461986 0.825080\n O 3.086276 3.163003 1.807612\n C 3.848856 2.284788 2.491865\n C 3.733839 1.044371 1.965761\n H 3.136622 -1.326460 -1.533819\n H 4.287627 -0.945898 -0.250029\n H 3.965462 0.237367 -1.516269\n H 1.903537 -0.731157 0.535034\n H 1.594827 0.456068 -0.713632\n H 1.816191 3.024327 0.181101\n H 4.408593 2.687429 3.319974\n H 4.230732 0.153498 2.317968"
  },
  {
    "path": "test/qm7/3471.xyz",
    "content": "13\ncharge = 0\n C 1.707305 -0.482216 0.932408\n C 2.354244 0.161641 -0.036296\n C 2.977706 -0.450226 -1.192913\n C 3.639047 0.210744 -2.182611\n O 4.102596 -0.645544 -3.115196\n C 3.733799 -1.886884 -2.721319\n C 3.047369 -1.836211 -1.560750\n H 1.269152 0.054287 1.764520\n H 1.592921 -1.560610 0.929097\n H 2.437537 1.244313 0.019942\n H 3.849600 1.255216 -2.346690\n H 4.032115 -2.695320 -3.368085\n H 2.637999 -2.678491 -1.026597"
  },
  {
    "path": "test/qm7/3472.xyz",
    "content": "11\ncharge = 0\n C 0.876346 -0.010167 0.068320\n C 2.078631 -0.023832 0.070766\n C 3.490998 -0.059431 0.073840\n C 4.338445 1.007535 0.075212\n O 5.617489 0.595637 0.078133\n C 5.603722 -0.758091 0.078707\n C 4.335967 -1.220367 0.076231\n H -0.187614 0.006030 0.066305\n H 4.168577 2.071112 0.074372\n H 6.566597 -1.240813 0.080985\n H 4.015742 -2.249302 0.076028"
  },
  {
    "path": "test/qm7/3473.xyz",
    "content": "19\ncharge = 0\n C 0.989407 0.061676 0.064586\n C 2.497357 -0.133895 0.083350\n C 3.010232 -1.030232 -1.029602\n C 4.520989 -1.244426 -1.038249\n C 4.658450 -2.503774 -1.873641\n O 3.485671 -3.268724 -1.631782\n C 2.519707 -2.472989 -0.965440\n H 0.666953 0.734937 0.861913\n H 0.459767 -0.884930 0.199831\n H 0.659685 0.491364 -0.885635\n H 2.803095 -0.560575 1.046577\n H 2.991968 0.840843 0.011639\n H 2.713128 -0.604573 -1.997152\n H 4.874398 -1.419122 -0.016374\n H 5.074636 -0.397937 -1.448892\n H 5.531896 -3.106276 -1.609447\n H 4.722694 -2.262445 -2.943312\n H 2.432262 -2.798458 0.082404\n H 1.549814 -2.621965 -1.448194"
  },
  {
    "path": "test/qm7/3474.xyz",
    "content": "17\ncharge = 0\n C 1.921535 1.168915 -0.326983\n C 2.573650 0.087236 0.076021\n C 3.301985 -0.858444 -0.812520\n C 4.771966 -1.078087 -0.446250\n C 5.070572 -2.401013 -1.128822\n O 3.858826 -3.140776 -1.106007\n C 2.782659 -2.295476 -0.741698\n H 1.409168 1.817193 0.374154\n H 1.877890 1.445369 -1.376049\n H 2.593250 -0.156581 1.138144\n H 3.240455 -0.506159 -1.848003\n H 4.871839 -1.172505 0.639742\n H 5.419607 -0.265418 -0.777991\n H 5.847452 -2.980572 -0.622705\n H 5.384691 -2.246002 -2.169699\n H 2.451881 -2.533110 0.279436\n H 1.942543 -2.469250 -1.419559"
  },
  {
    "path": "test/qm7/3475.xyz",
    "content": "15\ncharge = 0\n C 1.374361 0.900271 0.428188\n C 2.045901 -0.030237 -0.250411\n C 2.871855 0.229678 -1.407694\n C 3.562924 -0.660588 -2.121504\n C 4.282219 0.016142 -3.232838\n O 3.952228 1.388038 -3.109382\n C 3.087225 1.588015 -2.005971\n H 0.770760 0.642279 1.289553\n H 1.404314 1.947613 0.147770\n H 1.985491 -1.067913 0.068258\n H 3.608438 -1.726592 -1.937088\n H 3.971762 -0.355477 -4.220482\n H 5.372512 -0.113380 -3.166466\n H 2.145407 2.040351 -2.346707\n H 3.548702 2.283021 -1.290616"
  },
  {
    "path": "test/qm7/3476.xyz",
    "content": "15\ncharge = 0\n C 2.452744 -0.882190 -0.823101\n C 2.163946 0.216550 -0.139260\n C 3.138783 1.266258 0.245757\n C 2.791449 2.736411 -0.127356\n C 3.176311 3.129753 1.291291\n O 3.449636 4.164432 1.817883\n C 3.192929 1.677416 1.745690\n H 1.691464 -1.611573 -1.073155\n H 3.464204 -1.090649 -1.157984\n H 1.135098 0.388544 0.178355\n H 4.136231 1.005730 -0.115022\n H 1.718162 2.879266 -0.290129\n H 3.336504 3.211371 -0.944105\n H 2.270293 1.426338 2.278841\n H 4.044338 1.352032 2.344919"
  },
  {
    "path": "test/qm7/3477.xyz",
    "content": "15\ncharge = 0\n C 0.902781 -0.047966 -0.113305\n C 2.103351 -0.027384 -0.100278\n C 3.551491 -0.013569 -0.069427\n C 4.171221 1.111721 0.769047\n C 5.561690 0.561677 1.083413\n O 5.510624 -0.845937 0.876209\n C 4.185488 -1.233547 0.601620\n H -0.161225 -0.064528 -0.128506\n H 3.932018 0.048819 -1.095352\n H 3.583536 1.245188 1.679588\n H 4.197810 2.064671 0.240458\n H 5.859087 0.774390 2.115560\n H 6.327552 0.972282 0.417924\n H 3.636912 -1.479569 1.521918\n H 4.207353 -2.115848 -0.040170"
  },
  {
    "path": "test/qm7/3478.xyz",
    "content": "13\ncharge = 0\n C 0.931008 0.076421 -0.068569\n C 2.131516 -0.004563 -0.078413\n C 3.542463 -0.043401 -0.086487\n C 4.339778 -1.109040 -0.155815\n C 5.762956 -0.676740 -0.134681\n O 5.725166 0.735982 -0.046950\n C 4.390334 1.197907 -0.012839\n H -0.131603 0.135907 -0.060613\n H 4.018754 -2.139887 -0.218494\n H 6.303370 -0.982466 -1.042419\n H 6.310392 -1.091997 0.724031\n H 4.197698 1.870322 -0.859160\n H 4.204868 1.760337 0.911710"
  },
  {
    "path": "test/qm7/3479.xyz",
    "content": "17\ncharge = 0\n C 1.007350 -0.144480 0.215820\n C 2.494238 -0.035415 0.200062\n C 3.192468 1.091526 0.144186\n C 2.675842 2.506373 0.092362\n C 3.939677 3.294070 -0.238375\n O 4.997097 2.556601 0.340180\n C 4.699308 1.192466 0.121198\n H 0.645837 -0.743497 -0.626575\n H 0.523769 0.832158 0.167127\n H 0.659737 -0.645361 1.125420\n H 3.042929 -0.975115 0.243039\n H 2.284157 2.807371 1.069515\n H 1.882728 2.649053 -0.644455\n H 3.960855 4.300596 0.180856\n H 4.074813 3.366079 -1.328398\n H 5.186939 0.604554 0.901653\n H 5.095138 0.867121 -0.854125"
  },
  {
    "path": "test/qm7/3480.xyz",
    "content": "17\ncharge = 0\n C 1.049940 -0.234692 0.046512\n C 2.564018 -0.063029 0.137774\n C 3.029857 0.435232 1.462585\n C 3.843611 -0.154374 2.329505\n C 4.048705 0.712616 3.524135\n O 3.274156 1.874164 3.274529\n C 2.621584 1.764166 2.024331\n H 0.763567 -0.623575 -0.932963\n H 0.527777 0.713877 0.190484\n H 0.689760 -0.932002 0.806430\n H 2.888614 0.638498 -0.641231\n H 3.057871 -1.014277 -0.078042\n H 4.311351 -1.123564 2.206925\n H 5.102794 0.992458 3.665445\n H 3.711601 0.235576 4.455879\n H 2.923759 2.594335 1.367370\n H 1.534246 1.842681 2.166442"
  },
  {
    "path": "test/qm7/3481.xyz",
    "content": "19\ncharge = 0\n C 2.621979 -0.494328 1.513903\n C 2.413185 -0.079987 0.066324\n C 2.929850 -1.039131 -1.003234\n C 2.647566 -0.488681 -2.385958\n C 4.363109 -1.556003 -0.778198\n O 3.892152 -2.859714 -0.418477\n C 2.552511 -2.517216 -0.791229\n H 2.215560 0.264247 2.186445\n H 3.679603 -0.614277 1.758393\n H 2.123663 -1.437756 1.747037\n H 2.887063 0.895136 -0.100893\n H 1.342178 0.076082 -0.112470\n H 3.132235 0.482069 -2.526548\n H 1.573548 -0.345710 -2.537844\n H 3.011306 -1.162960 -3.165024\n H 4.940277 -1.090711 0.027107\n H 4.977318 -1.583490 -1.686668\n H 1.834759 -2.739464 0.004732\n H 2.241450 -3.035895 -1.706398"
  },
  {
    "path": "test/qm7/3482.xyz",
    "content": "17\ncharge = 0\n C 1.472263 0.308370 -0.944252\n C 2.487764 -0.092300 0.112377\n C 3.225831 -1.369198 -0.226373\n C 4.192618 -1.939771 0.842682\n C 3.536766 -3.297198 0.634176\n O 3.834549 -4.413807 0.932644\n C 2.414768 -2.693049 -0.198491\n H 0.947240 1.224752 -0.666206\n H 0.721069 -0.473148 -1.088334\n H 1.956063 0.482164 -1.909419\n H 1.986035 -0.221728 1.079632\n H 3.214865 0.715542 0.252272\n H 3.739280 -1.260455 -1.186245\n H 3.986342 -1.552908 1.846374\n H 5.267720 -1.889405 0.662581\n H 1.492867 -2.610622 0.387672\n H 2.186650 -3.197027 -1.138909"
  },
  {
    "path": "test/qm7/3483.xyz",
    "content": "19\ncharge = 0\n C 1.098473 0.320827 -0.029908\n C 2.586767 0.027110 0.066909\n C 3.089196 -0.862250 -1.047449\n C 4.548954 -1.361554 -1.000577\n C 4.073370 -2.733193 -1.491845\n O 4.256323 -2.807487 -2.889900\n C 2.640719 -2.341335 -1.077967\n H 0.759188 0.953783 0.793302\n H 0.511425 -0.601536 -0.002074\n H 0.859364 0.834751 -0.965222\n H 2.807455 -0.451460 1.029471\n H 3.150638 0.967421 0.057989\n H 2.888475 -0.395771 -2.016465\n H 4.923885 -1.411078 0.025092\n H 5.287053 -0.865455 -1.632018\n H 4.504677 -3.613191 -0.999802\n H 3.766474 -3.566804 -3.216597\n H 2.401357 -2.706604 -0.074480\n H 1.837818 -2.627685 -1.761238"
  },
  {
    "path": "test/qm7/3484.xyz",
    "content": "13\ncharge = 0\n C 1.848616 1.233396 0.207277\n C 2.560436 0.116313 0.182967\n C 3.239518 -0.393117 -1.029685\n C 4.718342 -0.784607 -0.913493\n C 4.211780 -2.175646 -1.232517\n O 4.661348 -3.259533 -1.389518\n O 2.905262 -1.796899 -1.306350\n H 1.386473 1.592441 1.118880\n H 1.704610 1.831374 -0.687153\n H 2.687359 -0.478281 1.085184\n H 3.001667 0.212410 -1.906178\n H 5.156250 -0.690601 0.080170\n H 5.393249 -0.364538 -1.657874"
  },
  {
    "path": "test/qm7/3485.xyz",
    "content": "15\ncharge = 0\n C 1.561401 0.271025 -1.034187\n C 2.484049 -0.096684 0.115481\n C 3.384714 -1.257464 -0.205529\n C 4.151897 -1.917400 0.939799\n C 3.295598 -3.121987 0.604812\n O 3.156584 -4.234336 0.987595\n O 2.631557 -2.501141 -0.408454\n H 0.912521 1.106299 -0.764756\n H 0.927686 -0.574769 -1.307778\n H 2.131320 0.563768 -1.920126\n H 1.899882 -0.344172 1.008559\n H 3.121504 0.754284 0.381448\n H 3.985087 -1.065938 -1.098774\n H 3.970548 -1.505812 1.932958\n H 5.219262 -2.076574 0.791961"
  },
  {
    "path": "test/qm7/3486.xyz",
    "content": "19\ncharge = 0\n C 3.091008 -1.308802 -0.063272\n C 2.444413 0.035979 0.227780\n C 3.074617 1.175542 -0.540541\n C 2.666836 2.608262 -0.186833\n O 4.032582 3.008879 -0.024249\n C 4.484905 1.645986 -0.141008\n C 5.618932 1.495937 -1.116307\n H 2.614277 -2.111468 0.503489\n H 4.152071 -1.304602 0.201261\n H 3.016863 -1.561146 -1.124682\n H 2.506678 0.253387 1.300644\n H 1.375753 -0.009899 -0.011638\n H 3.014892 0.986842 -1.617183\n H 2.105821 2.689181 0.753215\n H 2.157077 3.192330 -0.958615\n H 4.779971 1.262403 0.847503\n H 5.327398 1.859491 -2.104333\n H 5.913927 0.446348 -1.201267\n H 6.487788 2.068150 -0.782174"
  },
  {
    "path": "test/qm7/3487.xyz",
    "content": "19\ncharge = 0\n C 1.118440 0.147592 0.391041\n C 2.550070 0.156589 0.906966\n C 3.484398 1.012455 0.087607\n C 3.779660 0.513004 -1.300207\n O 4.636094 1.490081 0.787654\n C 3.663550 2.442311 0.372466\n C 2.952174 3.219440 1.436017\n H 0.480545 -0.468955 1.027805\n H 1.054678 -0.254608 -0.622404\n H 0.697949 1.156493 0.375120\n H 2.948701 -0.864407 0.916741\n H 2.576205 0.500031 1.942520\n H 2.873580 0.470783 -1.909192\n H 4.205713 -0.493489 -1.258415\n H 4.497867 1.167658 -1.795371\n H 3.998810 3.052842 -0.468493\n H 2.586853 2.580072 2.238891\n H 2.104744 3.760738 1.006520\n H 3.629658 3.956781 1.874646"
  },
  {
    "path": "test/qm7/3488.xyz",
    "content": "13\ncharge = 0\n C 1.998307 1.237550 0.130929\n C 2.705315 0.131477 0.310122\n C 3.342162 -0.640207 -0.786941\n C 4.776371 -1.147463 -0.594982\n O 4.328775 -2.525200 -0.714153\n C 3.030385 -2.141171 -0.853679\n O 2.077049 -2.829902 -0.976282\n H 1.544810 1.758496 0.965558\n H 1.842288 1.658325 -0.857243\n H 2.835751 -0.266723 1.314391\n H 3.171297 -0.165276 -1.755362\n H 5.210026 -0.968160 0.389360\n H 5.486963 -0.900245 -1.383328"
  },
  {
    "path": "test/qm7/3489.xyz",
    "content": "17\ncharge = 0\n C 2.761001 1.332224 0.329083\n C 2.361177 -0.112468 0.072329\n C 2.817882 -1.039507 1.165710\n C 3.078255 -2.493998 0.909494\n O 2.841704 -2.971401 -0.375626\n C 4.223958 -1.578268 1.170863\n O 4.916751 -1.757488 2.364509\n H 2.413401 1.989317 -0.471447\n H 3.848024 1.433581 0.394076\n H 2.337633 1.701260 1.267649\n H 2.769241 -0.454903 -0.881873\n H 1.272865 -0.184477 -0.027097\n H 2.410488 -0.834357 2.152526\n H 2.828500 -3.176345 1.719582\n H 3.495089 -3.649287 -0.568547\n H 4.833078 -1.324522 0.303111\n H 5.122224 -0.891663 2.727457"
  },
  {
    "path": "test/qm7/3490.xyz",
    "content": "15\ncharge = 0\n C 3.299067 -1.044831 0.654930\n C 2.521221 0.065508 -0.032124\n C 3.245834 1.398602 0.010536\n C 2.503837 2.658685 -0.436867\n O 2.632220 3.227069 0.895513\n C 3.278177 2.116597 1.352949\n O 3.663226 1.908715 2.454435\n H 2.743091 -1.983914 0.627490\n H 3.497138 -0.796088 1.699149\n H 4.261398 -1.212695 0.163938\n H 1.537295 0.178800 0.435954\n H 2.337399 -0.195941 -1.079582\n H 4.249874 1.310560 -0.413395\n H 1.452549 2.518909 -0.692944\n H 3.001663 3.287924 -1.174490"
  },
  {
    "path": "test/qm7/3491.xyz",
    "content": "15\ncharge = 0\n C 1.563860 0.940472 0.569758\n C 2.186041 -0.039700 -0.091258\n C 2.927383 0.123491 -1.310841\n C 3.560171 -0.836876 -1.994413\n O 4.192279 -0.443946 -3.116430\n C 3.981651 0.977431 -3.248837\n C 3.130104 1.420023 -2.050279\n H 1.022063 0.743978 1.486192\n H 1.577113 1.965703 0.216145\n H 2.142062 -1.051417 0.306320\n H 3.637158 -1.893208 -1.772244\n H 3.488489 1.147245 -4.207680\n H 4.963808 1.453004 -3.272720\n H 2.177579 1.861345 -2.359509\n H 3.642028 2.162265 -1.430003"
  },
  {
    "path": "test/qm7/3492.xyz",
    "content": "15\ncharge = 0\n C 1.072405 0.367983 -0.484109\n C 2.255231 0.145808 0.069707\n C 3.432864 1.082349 0.041726\n C 3.700905 1.763710 1.403877\n O 3.255744 3.123242 1.282311\n C 3.132309 3.362272 -0.045474\n C 3.254645 2.297619 -0.828353\n H 0.270587 -0.356910 -0.406564\n H 0.866383 1.284013 -1.027539\n H 2.419066 -0.784076 0.612674\n H 4.316159 0.500696 -0.245115\n H 4.771185 1.785555 1.631127\n H 3.163182 1.303952 2.233538\n H 2.937862 4.394283 -0.304838\n H 3.169892 2.289114 -1.903868"
  },
  {
    "path": "test/qm7/3493.xyz",
    "content": "13\ncharge = 0\n C 1.036283 -0.077915 0.136902\n C 2.236023 -0.114289 0.030017\n C 3.636634 -0.103698 -0.091072\n C 4.442603 -1.161710 -0.234456\n O 5.752975 -0.886195 -0.329118\n C 5.903341 0.547800 -0.244024\n C 4.496002 1.140595 -0.078966\n H -0.023261 -0.058953 0.230390\n H 4.182330 -2.209885 -0.284445\n H 6.399885 0.878432 -1.157799\n H 6.555971 0.757498 0.605032\n H 4.231475 1.818599 -0.894350\n H 4.384757 1.695432 0.856100"
  },
  {
    "path": "test/qm7/3494.xyz",
    "content": "13\ncharge = 0\n C 1.000607 -0.050340 -0.248160\n C 2.196403 -0.011098 -0.147660\n C 3.647503 0.031384 -0.024897\n C 4.250679 -1.237349 0.638017\n O 4.949821 -0.811833 1.816483\n C 4.840258 0.534701 1.884351\n C 4.146104 1.108205 0.912230\n H -0.059732 -0.082032 -0.333857\n H 4.063016 0.165833 -1.030638\n H 4.967107 -1.735043 -0.017833\n H 3.478420 -1.947523 0.934673\n H 5.335508 0.985997 2.733204\n H 3.938915 2.160187 0.801088"
  },
  {
    "path": "test/qm7/3495.xyz",
    "content": "15\ncharge = 0\n C 1.015024 -0.070693 0.088480\n C 2.500183 0.080455 -0.023936\n C 3.105462 1.005535 -0.774075\n C 4.596160 1.203835 -0.924942\n O 4.760163 2.312057 -1.827605\n C 3.523217 2.722051 -2.171075\n C 2.520162 2.032097 -1.615673\n H 0.750943 -0.891383 0.756493\n H 0.550949 -0.278500 -0.881585\n H 0.540877 0.834746 0.482097\n H 3.117898 -0.609888 0.543666\n H 5.100718 0.338067 -1.362017\n H 5.090692 1.461465 0.015394\n H 3.496253 3.559764 -2.854539\n H 1.469010 2.214793 -1.772391"
  },
  {
    "path": "test/qm7/3496.xyz",
    "content": "17\ncharge = 0\n C 1.209318 -0.548205 0.945668\n C 2.492302 -0.092083 0.256439\n C 2.987548 1.232031 0.720999\n C 4.153175 1.509878 1.296137\n O 4.374743 2.819321 1.587931\n C 3.129797 3.496126 1.349040\n C 2.261075 2.540653 0.525382\n H 0.886455 -1.521079 0.567418\n H 0.392837 0.158303 0.777041\n H 1.357391 -0.634363 2.024643\n H 2.316124 -0.053790 -0.826999\n H 3.276008 -0.839960 0.411451\n H 4.968141 0.843530 1.547163\n H 3.349878 4.441104 0.851873\n H 2.673822 3.706866 2.322107\n H 2.225711 2.811059 -0.537970\n H 1.229585 2.524389 0.886276"
  },
  {
    "path": "test/qm7/3497.xyz",
    "content": "19\ncharge = 0\n C 3.045343 -0.896104 1.068220\n C 2.834366 0.245391 0.085287\n C 3.348301 -0.044219 -1.307376\n C 4.840017 -0.201175 -1.447331\n O 5.555370 0.956320 -1.067505\n C 2.494671 -0.875150 -2.214866\n C 2.639202 0.596473 -2.468467\n H 2.603741 -0.661182 2.039299\n H 4.106675 -1.094292 1.233691\n H 2.585171 -1.819033 0.704975\n H 3.323981 1.149517 0.461303\n H 1.765781 0.475913 0.018592\n H 5.076338 -0.487910 -2.482480\n H 5.208728 -1.000496 -0.799283\n H 5.199031 1.695583 -1.568607\n H 1.548782 -1.232527 -1.825130\n H 2.981622 -1.558240 -2.901265\n H 1.790347 1.235590 -2.256065\n H 3.224734 0.901731 -3.329204"
  },
  {
    "path": "test/qm7/3498.xyz",
    "content": "17\ncharge = 0\n C 0.878588 -0.262612 -0.197303\n C 2.383492 -0.109506 -0.063626\n C 2.975186 0.956058 -0.986565\n C 4.509746 1.067109 -0.865246\n O 4.826056 2.424542 -0.504379\n C 3.649363 3.084875 -0.402623\n C 2.564030 2.367275 -0.660365\n H 0.502679 -1.054559 0.454177\n H 0.597811 -0.516263 -1.223630\n H 0.356917 0.659022 0.071487\n H 2.867054 -1.068725 -0.283703\n H 2.645184 0.141905 0.970196\n H 2.692174 0.701536 -2.016563\n H 5.029728 0.842439 -1.798567\n H 4.901908 0.414393 -0.079779\n H 3.736883 4.126712 -0.125010\n H 1.550720 2.737311 -0.641402"
  },
  {
    "path": "test/qm7/3499.xyz",
    "content": "17\ncharge = 0\n C 3.112885 0.547234 -1.141053\n C 2.553397 -0.059698 0.133954\n C 3.092000 -1.438847 0.423287\n C 2.554750 -2.101020 1.694209\n O 2.402867 -3.467494 1.349320\n C 2.817924 -3.602940 0.011744\n O 2.684801 -2.351833 -0.584740\n H 2.695816 1.540492 -1.319318\n H 2.878075 -0.078655 -2.003702\n H 4.200409 0.647618 -1.086255\n H 1.461911 -0.127428 0.077748\n H 2.787284 0.581126 0.991379\n H 4.193618 -1.413259 0.455059\n H 1.577981 -1.692163 1.975803\n H 3.241961 -1.995704 2.539348\n H 2.173910 -4.318477 -0.503402\n H 3.868701 -3.939151 -0.021269"
  },
  {
    "path": "test/qm7/3500.xyz",
    "content": "15\ncharge = 0\n C 2.480051 -0.696292 -0.923922\n C 2.099578 0.167776 0.005188\n C 2.997203 1.192336 0.605753\n C 2.566577 2.635752 0.334652\n O 2.987298 3.316592 1.494649\n C 2.724253 2.417271 2.528849\n O 2.973804 1.122906 2.030576\n H 1.788121 -1.409326 -1.356133\n H 3.503548 -0.721207 -1.285434\n H 1.074417 0.170000 0.369557\n H 4.026834 1.033025 0.263561\n H 1.475250 2.700291 0.214532\n H 3.052601 3.078026 -0.533877\n H 1.672717 2.490568 2.851747\n H 3.393726 2.632182 3.365021"
  },
  {
    "path": "test/qm7/3501.xyz",
    "content": "13\ncharge = 0\n C 2.132551 0.503180 -0.997034\n C 2.650883 -0.119552 0.062338\n C 3.288291 0.538202 1.163229\n C 3.843463 0.049221 2.272640\n O 4.339986 1.045475 3.061561\n C 4.061245 2.254610 2.368088\n O 3.395309 1.913294 1.168715\n H 1.663533 -0.055663 -1.796488\n H 2.165960 1.581976 -1.087407\n H 2.610000 -1.201712 0.139182\n H 3.954603 -0.962219 2.624258\n H 5.002317 2.769178 2.139760\n H 3.415359 2.889121 2.986768"
  },
  {
    "path": "test/qm7/3502.xyz",
    "content": "13\ncharge = 0\n C 1.013009 -0.151387 0.280759\n C 2.201192 -0.066412 0.135888\n C 3.640047 0.068842 -0.044670\n C 4.264492 1.139978 0.882647\n O 5.459005 0.536870 1.318043\n C 5.131825 -0.816224 1.418458\n O 4.348983 -1.118258 0.290842\n H -0.040476 -0.237859 0.407372\n H 3.849565 0.289193 -1.096208\n H 3.595064 1.348606 1.725806\n H 4.502259 2.067514 0.363750\n H 4.561501 -1.009492 2.342042\n H 6.043543 -1.413971 1.393780"
  },
  {
    "path": "test/qm7/3503.xyz",
    "content": "11\ncharge = 0\n C 1.054337 0.094159 0.007606\n C 2.254375 0.032160 -0.049753\n C 3.653551 -0.031210 -0.117360\n C 4.484956 -1.071518 -0.075209\n O 5.779774 -0.670469 -0.175476\n C 5.738524 0.749043 -0.290046\n O 4.380190 1.140221 -0.251305\n H -0.007425 0.145811 0.058623\n H 4.290729 -2.125688 0.021457\n H 6.187757 1.048895 -1.244117\n H 6.281444 1.196486 0.550780"
  },
  {
    "path": "test/qm7/3504.xyz",
    "content": "15\ncharge = 0\n C 1.083438 0.067161 0.106060\n C 2.567122 -0.087860 -0.035863\n C 3.208781 0.147932 -1.172736\n C 2.643004 0.592104 -2.486262\n O 3.758509 0.687673 -3.346063\n C 4.916678 0.336929 -2.642231\n O 4.554268 0.012981 -1.321219\n H 0.765189 -0.176451 1.119976\n H 0.528161 -0.591847 -0.570340\n H 0.749249 1.090557 -0.096716\n H 3.149383 -0.405723 0.821311\n H 2.143696 1.565237 -2.407884\n H 1.920923 -0.130278 -2.885275\n H 5.617222 1.181160 -2.624624\n H 5.390888 -0.536077 -3.107854"
  },
  {
    "path": "test/qm7/3505.xyz",
    "content": "15\ncharge = 0\n C 1.611471 0.825877 1.050916\n C 2.390731 -0.098309 0.120500\n C 3.001417 -1.252182 0.811281\n C 2.869824 -2.566636 0.680763\n O 3.736430 -3.231037 1.524793\n C 4.143861 -2.224892 2.426828\n O 3.966206 -0.987629 1.768267\n H 1.203746 1.675083 0.498536\n H 2.256245 1.213563 1.841355\n H 0.781991 0.294241 1.522150\n H 3.188019 0.470286 -0.373361\n H 1.741913 -0.482403 -0.670651\n H 2.268673 -3.160608 0.013987\n H 5.193484 -2.361073 2.688916\n H 3.499608 -2.254374 3.322430"
  },
  {
    "path": "test/qm7/3506.xyz",
    "content": "17\ncharge = 0\n C 1.120762 0.715898 -0.036060\n C 2.557670 0.244982 0.131107\n C 2.726808 -0.783263 1.218289\n C 2.552029 -0.324834 2.642523\n O 3.514380 0.640963 3.000052\n C 2.574881 -2.204087 0.915128\n O 3.867143 -1.638709 1.066644\n H 1.041665 1.425259 -0.862227\n H 0.752475 1.219686 0.860493\n H 0.449993 -0.120628 -0.249597\n H 3.205695 1.096280 0.360343\n H 2.924713 -0.193476 -0.800754\n H 2.599846 -1.198334 3.305479\n H 1.576028 0.147152 2.778727\n H 4.379878 0.236872 2.883262\n H 2.318128 -2.503211 -0.098823\n H 2.276596 -2.899838 1.696505"
  },
  {
    "path": "test/qm7/3507.xyz",
    "content": "19\ncharge = 0\n C 1.232332 -0.167009 -0.382300\n C 2.700005 0.221907 -0.468263\n C 3.145232 1.014075 0.724533\n O 4.380917 1.709019 0.618261\n C 3.188862 2.474603 0.736770\n C 3.016431 3.284743 1.986754\n C 1.582801 3.758078 2.169420\n H 0.930229 -0.758163 -1.249001\n H 0.590591 0.716863 -0.339686\n H 1.031370 -0.765218 0.510706\n H 2.892159 0.810896 -1.370032\n H 3.321690 -0.676924 -0.544773\n H 3.006470 0.519831 1.688656\n H 2.904316 2.981163 -0.188159\n H 3.692369 4.145817 1.943119\n H 3.336473 2.680850 2.841100\n H 1.256255 4.371634 1.325254\n H 1.479413 4.361031 3.073664\n H 0.894264 2.912912 2.249976"
  },
  {
    "path": "test/qm7/3508.xyz",
    "content": "15\ncharge = 0\n C 1.339912 1.141237 0.367547\n C 1.551744 0.117222 -0.448272\n C 2.723011 0.011578 -1.329288\n O 3.287366 -1.291722 -1.488115\n C 2.663534 -0.691923 -2.614293\n C 3.537576 -0.340112 -3.756954\n C 3.791589 0.897812 -4.153754\n H 0.457710 1.195886 0.993555\n H 2.044498 1.964296 0.434899\n H 0.845473 -0.707900 -0.496357\n H 3.463117 0.803760 -1.230639\n H 1.716792 -1.165000 -2.881350\n H 3.964923 -1.183594 -4.295097\n H 3.370134 1.755862 -3.640367\n H 4.425501 1.097896 -5.009805"
  },
  {
    "path": "test/qm7/3509.xyz",
    "content": "13\ncharge = 0\n C 2.117378 -0.666506 -0.591685\n C 2.058420 0.166280 0.437782\n C 3.100870 1.162487 0.750013\n O 4.200989 1.263812 -0.127358\n C 3.300307 2.363391 -0.090606\n C 3.780047 3.599700 0.458448\n C 4.157812 4.648270 0.904094\n H 1.325968 -1.380619 -0.782934\n H 2.966876 -0.657363 -1.265363\n H 1.215427 0.143371 1.123609\n H 3.357896 1.273828 1.802793\n H 2.671218 2.452901 -0.973585\n H 4.501024 5.574148 1.301802"
  },
  {
    "path": "test/qm7/3510.xyz",
    "content": "11\ncharge = 0\n C 0.978029 -0.020675 0.029385\n C 2.176754 0.028184 0.050215\n C 3.609395 0.092592 0.109945\n O 4.345996 -0.589242 -0.892520\n C 4.382065 0.828748 -0.912764\n C 5.621278 1.472931 -0.581755\n C 6.648782 2.035017 -0.320877\n H -0.085270 -0.068059 0.003367\n H 4.043023 0.029332 1.105202\n H 3.819233 1.279404 -1.726826\n H 7.564005 2.526259 -0.087262"
  },
  {
    "path": "test/qm7/3511.xyz",
    "content": "19\ncharge = 0\n C 2.128458 1.116756 -0.569414\n C 2.324571 -0.208441 0.152057\n C 2.921664 -1.250916 -0.746299\n O 2.886408 -2.605723 -0.316704\n C 2.175054 -2.260134 -1.508223\n C 0.679790 -2.381339 -1.425217\n C 2.782319 -2.811108 -2.768980\n H 1.739335 1.880135 0.107136\n H 1.425089 1.015327 -1.399816\n H 3.071639 1.488577 -0.978998\n H 1.378793 -0.566227 0.563533\n H 2.997051 -0.071841 1.006163\n H 3.886420 -0.958598 -1.169333\n H 0.291927 -2.008219 -0.478743\n H 0.388676 -3.431499 -1.516409\n H 0.202830 -1.832273 -2.241558\n H 3.868801 -2.716654 -2.747531\n H 2.402278 -2.282646 -3.647369\n H 2.532596 -3.870078 -2.879925"
  },
  {
    "path": "test/qm7/3512.xyz",
    "content": "17\ncharge = 0\n C 3.302885 -1.135035 0.473425\n C 2.378244 0.012985 0.099050\n C 3.117372 1.148028 -0.544678\n O 2.446586 2.389601 -0.644664\n C 3.581906 2.311046 0.220208\n C 4.765144 3.084639 -0.177477\n C 5.558611 3.710687 0.681653\n H 2.744525 -1.957811 0.923903\n H 4.063483 -0.813898 1.189441\n H 3.821096 -1.530044 -0.404526\n H 1.854183 0.392694 0.981063\n H 1.606767 -0.337592 -0.595343\n H 3.690286 0.885949 -1.436489\n H 3.333774 2.339188 1.281215\n H 4.968235 3.120841 -1.245052\n H 5.359983 3.695232 1.748794\n H 6.433410 4.257700 0.351958"
  },
  {
    "path": "test/qm7/3513.xyz",
    "content": "15\ncharge = 0\n C 2.232681 1.374281 -0.253527\n C 2.413966 -0.093526 0.100889\n C 2.909998 -0.899044 -1.061555\n O 2.790009 -2.306532 -0.981562\n C 1.991720 -1.628314 -1.947797\n C 2.290915 -1.855929 -3.334097\n C 2.512552 -2.038649 -4.499598\n H 1.894753 1.946269 0.612437\n H 1.494329 1.502112 -1.048891\n H 3.170278 1.818573 -0.597720\n H 1.473712 -0.528240 0.452607\n H 3.131920 -0.196338 0.921777\n H 3.846326 -0.565046 -1.509461\n H 0.930715 -1.598718 -1.705242\n H 2.717846 -2.204787 -5.530731"
  },
  {
    "path": "test/qm7/3514.xyz",
    "content": "17\ncharge = 0\n C 2.191086 0.987590 0.053867\n C 2.297531 -0.518507 0.237862\n C 3.100729 -1.164119 -0.851313\n O 3.001230 -2.576043 -0.980745\n C 2.482077 -1.760182 -2.031996\n C 3.201424 -1.889372 -3.338043\n O 2.908481 -3.111791 -3.976014\n H 1.619754 1.442188 0.865275\n H 1.693671 1.237868 -0.886595\n H 3.178138 1.457661 0.042370\n H 1.304939 -0.977328 0.259382\n H 2.768832 -0.745804 1.200056\n H 4.119615 -0.788518 -0.962418\n H 1.393708 -1.767561 -2.092512\n H 4.280793 -1.775856 -3.167947\n H 2.880808 -1.099078 -4.022174\n H 3.147293 -3.817057 -3.366764"
  },
  {
    "path": "test/qm7/3515.xyz",
    "content": "13\ncharge = 0\n C 2.137217 1.240134 0.707379\n C 1.886525 0.374367 -0.264958\n C 2.874319 0.012035 -1.289738\n O 2.867016 -1.321406 -1.763627\n C 2.441870 -0.317243 -2.666059\n C 3.376229 -0.016432 -3.779471\n O 3.038818 0.487002 -4.814348\n H 1.385348 1.498698 1.442583\n H 3.104481 1.723696 0.799632\n H 0.918728 -0.113267 -0.344766\n H 3.870227 0.436529 -1.164296\n H 1.381689 -0.295928 -2.906552\n H 4.432442 -0.291787 -3.568899"
  },
  {
    "path": "test/qm7/3516.xyz",
    "content": "15\ncharge = 0\n C 1.557392 -0.672669 0.095550\n C 2.693131 0.248961 -0.321009\n C 3.225180 1.044717 0.832996\n O 3.998705 2.188007 0.550928\n C 2.715780 2.394710 1.128607\n C 2.721665 2.868271 2.533760\n O 1.812226 3.464385 3.041243\n H 1.201097 -1.258610 -0.753331\n H 0.711112 -0.105710 0.490814\n H 1.877924 -1.374936 0.869476\n H 2.367502 0.940675 -1.102705\n H 3.517570 -0.336445 -0.742046\n H 3.599101 0.460920 1.676395\n H 1.957897 2.827369 0.479757\n H 3.648618 2.614453 3.092566"
  },
  {
    "path": "test/qm7/3517.xyz",
    "content": "19\ncharge = 0\n C 2.111536 -1.410630 0.465959\n C 2.463543 0.007508 0.047753\n C 2.930473 0.082750 -1.383082\n O 3.299214 1.415477 -1.782134\n C 4.529702 0.944110 -2.343900\n C 4.326114 -0.452772 -1.749134\n C 4.433935 -1.647501 -2.665471\n H 1.769132 -1.442661 1.502001\n H 2.975247 -2.076540 0.384824\n H 1.315102 -1.823902 -0.159014\n H 3.248887 0.415513 0.692688\n H 1.594080 0.663851 0.160227\n H 2.150624 -0.313026 -2.052837\n H 5.389642 1.522398 -1.993406\n H 4.507538 0.963730 -3.441534\n H 4.932625 -0.599228 -0.850451\n H 3.821928 -1.509603 -3.561144\n H 4.098869 -2.562174 -2.169257\n H 5.466417 -1.807230 -2.988289"
  },
  {
    "path": "test/qm7/3518.xyz",
    "content": "19\ncharge = 0\n C 1.291623 0.707873 0.982874\n C 2.426108 0.183492 0.120029\n C 3.052865 1.154688 -0.853605\n O 4.120807 0.579273 -1.556151\n C 2.245191 2.183626 -1.589472\n C 3.240455 2.601529 -0.533177\n C 4.497523 3.331776 -0.910055\n H 0.906240 -0.088372 1.623039\n H 0.456170 1.074800 0.382085\n H 1.618414 1.518752 1.637410\n H 2.064425 -0.677046 -0.458888\n H 3.230823 -0.198485 0.757537\n H 3.757739 -0.071690 -2.163567\n H 1.187059 2.286241 -1.381722\n H 2.529406 2.363947 -2.620106\n H 2.797677 2.922208 0.404409\n H 4.916242 2.934590 -1.834815\n H 5.259662 3.232186 -0.132622\n H 4.297972 4.397612 -1.050002"
  },
  {
    "path": "test/qm7/3519.xyz",
    "content": "17\ncharge = 0\n C 1.123129 0.321200 0.083949\n C 2.605902 -0.014487 0.100826\n C 2.979606 -0.967768 -1.002229\n O 4.372347 -1.331571 -1.005568\n C 4.054058 -2.706172 -1.251570\n C 2.583835 -2.450939 -0.908398\n O 1.573634 -2.965500 -1.718418\n H 0.863685 0.991338 0.905510\n H 0.509593 -0.578314 0.180031\n H 0.838546 0.814753 -0.849174\n H 2.889476 -0.463092 1.058611\n H 3.205055 0.895643 -0.007117\n H 2.691141 -0.549603 -1.982094\n H 4.628750 -3.387599 -0.619464\n H 4.199557 -2.978809 -2.306926\n H 2.335848 -2.740771 0.114694\n H 1.756250 -2.720697 -2.630473"
  },
  {
    "path": "test/qm7/3520.xyz",
    "content": "13\ncharge = 0\n C 1.463574 -0.663003 -0.292694\n C 2.135421 0.331045 0.270242\n C 3.015507 1.254066 -0.484542\n O 2.877409 2.644015 -0.116827\n C 4.257695 2.806792 0.231320\n C 4.496332 1.339293 -0.073086\n O 5.409199 0.583830 -0.015589\n H 0.862739 -1.345549 0.296301\n H 1.496038 -0.832867 -1.364148\n H 2.085549 0.495443 1.343531\n H 2.903430 1.109791 -1.567240\n H 4.404982 3.099255 1.276538\n H 4.789624 3.505179 -0.424607"
  },
  {
    "path": "test/qm7/3521.xyz",
    "content": "17\ncharge = 0\n C 0.993638 -0.535545 0.305196\n C 2.347636 0.038320 -0.074500\n C 2.974221 -0.516152 -1.328448\n O 4.162484 0.147359 -1.681271\n C 2.893823 -1.968936 -1.719829\n C 2.200735 -0.914252 -2.544429\n O 2.690365 -0.565555 -3.790596\n H 0.629289 -0.066570 1.221157\n H 1.042291 -1.611515 0.487679\n H 0.245286 -0.357821 -0.470355\n H 3.052395 -0.119715 0.752051\n H 2.268161 1.122565 -0.205531\n H 4.892821 -0.245644 -1.195981\n H 2.293299 -2.646250 -1.124684\n H 3.784974 -2.403650 -2.158476\n H 1.117976 -0.880906 -2.506940\n H 3.523595 -0.103112 -3.630652"
  },
  {
    "path": "test/qm7/3522.xyz",
    "content": "15\ncharge = 0\n C 2.684174 0.774893 -1.199291\n C 2.396944 -0.028633 0.058916\n C 3.265332 -1.262867 0.150412\n O 3.039511 -2.057849 1.333003\n C 2.705321 -3.242296 0.599761\n C 2.875500 -2.469925 -0.697216\n O 2.736201 -2.696189 -1.856856\n H 2.037478 1.652341 -1.253312\n H 2.517448 0.176686 -2.097495\n H 3.720074 1.123764 -1.217924\n H 1.345199 -0.329527 0.093372\n H 2.580512 0.573764 0.954039\n H 4.327745 -1.000360 0.047504\n H 1.693230 -3.606109 0.806556\n H 3.425540 -4.055582 0.744222"
  },
  {
    "path": "test/qm7/3523.xyz",
    "content": "15\ncharge = 0\n C 1.218024 0.227712 -0.763445\n C 2.209940 0.271009 0.112802\n C 3.321643 1.281114 0.139102\n O 3.399298 1.877465 1.435741\n C 3.216959 3.279146 1.346956\n C 3.120750 3.568301 -0.112977\n C 3.184367 2.438834 -0.798757\n H 0.459950 -0.545546 -0.716199\n H 1.120444 0.960757 -1.557110\n H 2.271018 -0.475067 0.901551\n H 4.267600 0.743631 -0.038791\n H 4.068051 3.788838 1.818627\n H 2.310248 3.582106 1.890425\n H 3.016545 4.566131 -0.519121\n H 3.153452 2.334981 -1.874803"
  },
  {
    "path": "test/qm7/3524.xyz",
    "content": "13\ncharge = 0\n C 0.867574 0.009819 -0.247008\n C 2.056718 -0.061983 -0.102312\n C 3.512200 -0.126107 0.055943\n O 3.920378 -1.294966 0.752670\n C 4.526719 -0.946965 1.986950\n C 4.619537 0.541117 1.969861\n C 4.050503 1.015502 0.875286\n H -0.188492 0.064105 -0.369056\n H 3.960041 -0.148547 -0.948034\n H 5.508367 -1.432726 2.051366\n H 3.919226 -1.310920 2.827773\n H 5.078130 1.120185 2.760595\n H 3.937601 2.049875 0.582585"
  },
  {
    "path": "test/qm7/3525.xyz",
    "content": "15\ncharge = 0\n C 0.992702 -0.033837 -0.092415\n C 2.466557 -0.084945 0.173106\n C 3.072652 0.594363 1.150063\n O 4.425526 0.521702 1.361796\n C 4.779881 1.345509 2.461883\n C 3.495228 1.945522 2.918757\n C 2.511907 1.495311 2.141414\n H 0.736071 -0.671474 -0.939102\n H 0.645050 0.974985 -0.337729\n H 0.400291 -0.383357 0.759430\n H 3.087937 -0.708022 -0.460344\n H 5.508921 2.098301 2.133025\n H 5.262931 0.732740 3.234885\n H 3.413470 2.631468 3.750581\n H 1.461874 1.739533 2.209760"
  },
  {
    "path": "test/qm7/3526.xyz",
    "content": "19\ncharge = 0\n C 1.009962 -0.210267 -0.454877\n C 2.408571 0.087652 0.057697\n C 2.944712 -0.830745 1.141542\n O 4.273170 -0.449873 1.468876\n C 2.114681 -1.077658 2.424555\n C 2.584701 -2.545187 2.400509\n C 2.975161 -2.354342 0.922065\n H 0.728798 0.501125 -1.234377\n H 0.259869 -0.138946 0.336214\n H 0.942825 -1.210470 -0.889144\n H 2.436853 1.114775 0.447413\n H 3.123990 0.058163 -0.771367\n H 4.249593 0.453913 1.797548\n H 1.041079 -0.992616 2.245117\n H 2.379820 -0.466776 3.290397\n H 1.840773 -3.309586 2.627253\n H 3.459178 -2.702483 3.031479\n H 2.186007 -2.685679 0.245338\n H 3.932750 -2.752600 0.585371"
  },
  {
    "path": "test/qm7/3527.xyz",
    "content": "17\ncharge = 0\n C 3.578338 0.046203 -1.183581\n C 2.444365 -0.003343 -0.173913\n C 2.798952 0.643887 1.157642\n O 1.761227 0.405187 2.103805\n C 1.330906 1.616484 2.695742\n C 2.097149 2.685170 1.991172\n C 2.935446 2.134817 1.127587\n H 3.306184 -0.475112 -2.103434\n H 4.480942 -0.430040 -0.789753\n H 3.836845 1.072970 -1.455093\n H 2.170885 -1.042549 0.031807\n H 1.549977 0.486743 -0.571349\n H 3.730066 0.180517 1.527088\n H 1.538401 1.606068 3.776374\n H 0.244512 1.723272 2.573509\n H 1.970938 3.741837 2.188744\n H 3.632975 2.657780 0.486953"
  },
  {
    "path": "test/qm7/3528.xyz",
    "content": "17\ncharge = 0\n C 3.209693 -1.045250 0.841421\n C 2.608642 0.060570 -0.008068\n C 3.289163 1.386105 0.204812\n O 2.726822 2.372353 -0.615163\n C 3.076521 3.587894 0.007445\n C 2.993857 3.250175 1.496278\n O 3.117928 1.839179 1.532671\n H 2.700802 -1.994047 0.661419\n H 3.124433 -0.810573 1.903882\n H 4.269576 -1.189722 0.613912\n H 1.547338 0.195594 0.218309\n H 2.688458 -0.182661 -1.071640\n H 4.373363 1.309991 -0.005155\n H 2.375542 4.359740 -0.309867\n H 4.094474 3.887274 -0.276984\n H 2.030096 3.531366 1.930876\n H 3.794492 3.721122 2.075043"
  },
  {
    "path": "test/qm7/3529.xyz",
    "content": "15\ncharge = 0\n C 1.524539 0.763883 0.178118\n C 2.651775 0.084656 0.046324\n C 3.269394 -0.212817 -1.275278\n O 4.583955 0.273967 -1.319228\n C 5.237625 -0.535349 -2.273066\n C 4.642484 -1.907911 -2.000905\n O 3.355735 -1.613457 -1.484831\n H 1.088293 0.962781 1.149746\n H 0.994191 1.146307 -0.688545\n H 3.188414 -0.305740 0.906283\n H 2.673723 0.229606 -2.092026\n H 6.312693 -0.473844 -2.105833\n H 5.008063 -0.194049 -3.291833\n H 5.221084 -2.459906 -1.252550\n H 4.549010 -2.519228 -2.902386"
  },
  {
    "path": "test/qm7/3530.xyz",
    "content": "13\ncharge = 0\n C 2.990610 0.951061 0.662863\n C 2.319082 -0.104229 0.232893\n C 2.862934 -1.038828 -0.786473\n O 2.938929 -2.367218 -0.278475\n C 2.585510 -3.162917 -1.343180\n C 2.047187 -2.428928 -2.303321\n O 2.014036 -1.106149 -1.928114\n H 2.579763 1.622941 1.406794\n H 3.981145 1.180579 0.282786\n H 1.327629 -0.344083 0.605598\n H 3.870708 -0.731939 -1.116906\n H 2.740601 -4.223893 -1.248791\n H 1.616185 -2.690797 -3.254266"
  },
  {
    "path": "test/qm7/3531.xyz",
    "content": "13\ncharge = 0\n C 1.331394 0.138600 0.634262\n C 2.450241 0.039417 0.212449\n C 3.818367 -0.082327 -0.326937\n O 4.632725 0.978323 0.085051\n C 5.131102 0.607542 1.360993\n C 4.993873 -0.925454 1.389236\n O 4.448424 -1.248725 0.119957\n H 0.338566 0.226671 1.008824\n H 3.792305 -0.097431 -1.418900\n H 4.543933 1.078061 2.155844\n H 6.164066 0.950892 1.426036\n H 4.324894 -1.253707 2.191027\n H 5.948209 -1.444552 1.482247"
  },
  {
    "path": "test/qm7/3532.xyz",
    "content": "11\ncharge = 0\n C 1.032809 -0.033956 -0.061878\n C 2.231224 -0.033782 -0.092467\n C 3.701542 -0.032726 -0.071300\n O 4.221622 -1.170977 -0.740543\n C 4.602626 -0.695419 -1.976991\n C 4.601591 0.626247 -1.978753\n O 4.219850 1.104621 -0.743671\n H -0.031962 -0.034082 -0.046272\n H 4.063976 -0.030973 0.959350\n H 4.867842 -1.419375 -2.727399\n H 4.865669 1.348532 -2.731177"
  },
  {
    "path": "test/qm7/3533.xyz",
    "content": "15\ncharge = 0\n C 3.523217 -0.882882 0.499685\n C 2.401662 0.031574 0.038451\n C 2.883045 1.423314 -0.261006\n O 1.826231 2.246987 -0.735921\n C 2.086752 3.481669 -0.191147\n C 2.998081 3.376722 0.763557\n O 3.390577 2.066863 0.903031\n H 3.148008 -1.889850 0.689977\n H 3.977578 -0.511622 1.420008\n H 4.309704 -0.959024 -0.256069\n H 1.616632 0.104549 0.796124\n H 1.937900 -0.354928 -0.873807\n H 3.685170 1.422694 -1.022750\n H 1.518915 4.321349 -0.553357\n H 3.418538 4.102375 1.438405"
  },
  {
    "path": "test/qm7/3534.xyz",
    "content": "17\ncharge = 0\n C 3.097473 0.681977 1.345907\n C 2.474394 0.047417 0.113822\n C 2.938480 0.589783 -1.227690\n O 2.330229 -0.110438 -2.283492\n C 2.973077 2.124391 -1.362616\n O 4.401479 2.130379 -1.249521\n C 4.452538 0.708350 -1.422779\n H 2.703604 0.215410 2.250959\n H 2.885782 1.750997 1.406180\n H 4.182140 0.560482 1.357085\n H 1.382656 0.166868 0.160930\n H 2.669700 -1.030756 0.111055\n H 1.416636 -0.293148 -2.046418\n H 2.494134 2.725711 -0.583735\n H 2.637717 2.456593 -2.351482\n H 5.103143 0.222402 -0.689906\n H 4.757219 0.426673 -2.436410"
  },
  {
    "path": "test/qm7/3535.xyz",
    "content": "19\ncharge = 0\n C 2.751611 0.704198 -1.307046\n C 2.405843 0.019131 0.004910\n C 3.027563 -1.363683 0.172084\n C 4.532684 -1.365226 0.190067\n C 5.299638 -2.653237 0.034626\n C 5.332049 -1.637229 -1.048066\n O 6.550402 -0.993185 -1.249894\n H 2.253224 1.672586 -1.391971\n H 2.445078 0.096570 -2.163548\n H 3.826579 0.879671 -1.395253\n H 1.317989 -0.072866 0.089083\n H 2.720054 0.654228 0.841467\n H 2.679450 -2.021971 -0.634185\n H 2.657687 -1.808593 1.103174\n H 4.991951 -0.649724 0.867861\n H 4.742507 -3.567780 -0.132389\n H 6.208435 -2.765420 0.612237\n H 4.773925 -1.858460 -1.956870\n H 6.371243 -0.092509 -1.533997"
  },
  {
    "path": "test/qm7/3536.xyz",
    "content": "17\ncharge = 0\n C 1.028740 -0.324559 -0.478642\n C 2.516631 -0.240702 -0.462606\n C 3.331462 -1.259046 -0.206663\n C 4.804242 -1.211239 -0.144818\n C 5.584205 0.075571 -0.117252\n C 5.510412 -0.753241 1.109993\n O 6.689884 -1.371529 1.509350\n H 0.584360 0.352007 0.258757\n H 0.683023 -1.337135 -0.260958\n H 0.627449 -0.029098 -1.453462\n H 2.946302 0.733749 -0.686849\n H 2.888761 -2.234365 -0.002970\n H 5.314571 -2.034035 -0.638009\n H 5.052780 1.018273 -0.133635\n H 6.534956 0.076131 -0.635021\n H 4.872344 -0.394431 1.915490\n H 6.465078 -2.193642 1.953565"
  },
  {
    "path": "test/qm7/3537.xyz",
    "content": "17\ncharge = 0\n C 2.162318 0.449021 1.767783\n C 2.867436 0.153127 0.480242\n C 2.822012 0.985234 -0.556400\n C 3.603185 -1.136331 0.460972\n C 2.911686 -2.415613 0.030757\n C 4.014020 -1.847731 -0.786520\n O 5.206072 -2.568980 -0.795281\n H 1.625408 1.397465 1.726579\n H 2.875794 0.492783 2.597442\n H 1.450707 -0.346541 2.010078\n H 2.256668 1.909247 -0.508540\n H 3.343642 0.777106 -1.483147\n H 4.282470 -1.281817 1.297781\n H 1.903350 -2.338258 -0.357128\n H 3.133464 -3.315392 0.590690\n H 3.742572 -1.400905 -1.739697\n H 5.933807 -1.944314 -0.857012"
  },
  {
    "path": "test/qm7/3538.xyz",
    "content": "19\ncharge = 0\n C 1.016075 -0.076380 0.178891\n C 2.528471 -0.104009 -0.012996\n C 3.104119 1.302555 0.077247\n C 3.152137 -1.099380 0.944221\n C 4.603618 -1.099757 1.346206\n C 3.554974 -0.770232 2.348198\n O 3.352121 -1.705088 3.363308\n H 0.535003 0.576193 -0.554267\n H 0.759804 0.297349 1.175357\n H 0.582776 -1.074582 0.074818\n H 2.730114 -0.474129 -1.027248\n H 2.907916 1.756295 1.052990\n H 2.643729 1.945485 -0.676733\n H 4.182527 1.318763 -0.093240\n H 2.736439 -2.099789 0.851694\n H 5.251236 -0.301091 1.006731\n H 5.083604 -2.064400 1.452860\n H 3.489263 0.267466 2.668207\n H 2.414604 -1.720879 3.573346"
  },
  {
    "path": "test/qm7/3539.xyz",
    "content": "15\ncharge = 0\n C 1.013724 0.025128 -0.069063\n C 2.462016 -0.061404 -0.068455\n C 3.663756 -0.137581 -0.061938\n C 5.091902 -0.220561 -0.065086\n C 5.825641 -0.948753 -1.176673\n C 5.902009 0.525225 -1.102861\n O 7.130296 1.060088 -0.740191\n H 0.573776 -0.720298 -0.736735\n H 0.674141 1.011297 -0.396609\n H 0.613663 -0.149098 0.933178\n H 5.567910 -0.284823 0.908262\n H 5.230883 -1.398100 -1.960627\n H 6.714830 -1.493145 -0.885421\n H 5.333913 1.097495 -1.832464\n H 6.974630 1.886953 -0.275127"
  },
  {
    "path": "test/qm7/3540.xyz",
    "content": "19\ncharge = 0\n C 1.077297 -0.041453 0.016020\n C 2.588823 0.003111 -0.128691\n C 3.133900 -1.126961 -0.988253\n C 4.625968 -1.058733 -1.179894\n C 5.277519 -1.993213 -2.206212\n C 5.835315 -0.703582 -2.809007\n O 5.045087 0.103565 -1.926676\n H 0.710544 0.777902 0.638448\n H 0.749411 -0.979158 0.474321\n H 0.586322 0.037357 -0.958056\n H 3.056233 -0.040581 0.861914\n H 2.893226 0.957391 -0.569374\n H 2.654524 -1.109497 -1.974399\n H 2.891237 -2.096628 -0.533904\n H 5.131464 -1.075819 -0.203433\n H 4.554059 -2.505875 -2.841637\n H 6.001859 -2.711883 -1.825458\n H 5.605795 -0.506317 -3.860002\n H 6.907908 -0.549837 -2.643298"
  },
  {
    "path": "test/qm7/3541.xyz",
    "content": "17\ncharge = 0\n C 1.527104 1.256235 -1.140104\n C 2.424022 0.419781 -1.643970\n C 3.187431 -0.593351 -0.859073\n C 4.680237 -0.346162 -0.912028\n C 5.267365 0.786330 -0.061595\n C 6.154466 -0.314059 0.522157\n O 5.426572 -1.332885 -0.178202\n H 1.008459 1.975609 -1.763242\n H 1.271512 1.244269 -0.084866\n H 2.645365 0.467146 -2.709367\n H 3.006300 -1.597192 -1.263067\n H 2.860348 -0.599221 0.184968\n H 5.015173 -0.315498 -1.958456\n H 4.552394 1.210258 0.644346\n H 5.769066 1.591818 -0.595268\n H 6.119117 -0.459040 1.605492\n H 7.201368 -0.275058 0.200664"
  },
  {
    "path": "test/qm7/3542.xyz",
    "content": "15\ncharge = 0\n C 1.176977 0.593531 -0.728326\n C 2.282628 0.297390 -0.367961\n C 3.625842 -0.064634 0.049255\n C 4.275375 -1.105123 -0.844620\n C 5.642089 -1.644704 -0.409301\n C 4.962465 -3.011525 -0.501655\n O 3.680668 -2.405649 -0.721070\n H 0.193485 0.848990 -1.044244\n H 3.605942 -0.445629 1.075904\n H 4.261114 0.829415 0.048348\n H 4.244879 -0.765062 -1.887118\n H 5.920702 -1.353629 0.604493\n H 6.477098 -1.461009 -1.083446\n H 4.972402 -3.632916 0.397842\n H 5.272844 -3.617536 -1.359891"
  },
  {
    "path": "test/qm7/3543.xyz",
    "content": "17\ncharge = 0\n C 0.767117 -0.155097 -0.425873\n C 2.250678 -0.218217 -0.322248\n C 3.104338 0.442298 -1.096211\n C 4.577109 0.335810 -0.981758\n C 5.397120 0.047220 -2.252172\n C 6.186063 1.292372 -1.853617\n O 5.233395 1.616089 -0.831861\n H 0.324155 0.188946 0.514126\n H 0.343968 -1.144781 -0.625904\n H 0.449272 0.520251 -1.222116\n H 2.655549 -0.863699 0.456708\n H 2.733795 1.107526 -1.875253\n H 4.840769 -0.327413 -0.147067\n H 4.817623 0.167875 -3.167833\n H 5.932254 -0.900809 -2.281727\n H 6.273908 2.087813 -2.598725\n H 7.176707 1.087705 -1.430548"
  },
  {
    "path": "test/qm7/3544.xyz",
    "content": "17\ncharge = 0\n C 4.810355 0.359660 -1.820480\n C 3.874670 0.278367 -0.656578\n C 2.916813 -0.633487 -0.542252\n C 4.096436 1.315563 0.393980\n C 3.628531 2.754274 0.091344\n C 2.858441 2.612819 1.403973\n O 3.221922 1.230664 1.525249\n H 4.585245 -0.405346 -2.563950\n H 5.849393 0.230962 -1.499008\n H 4.751763 1.338468 -2.308937\n H 2.764780 -1.385477 -1.308576\n H 2.271030 -0.650015 0.326845\n H 5.147548 1.278585 0.719067\n H 2.996860 2.826556 -0.793675\n H 4.401363 3.520615 0.058608\n H 1.774241 2.745796 1.354253\n H 3.255308 3.206006 2.235047"
  },
  {
    "path": "test/qm7/3545.xyz",
    "content": "19\ncharge = 0\n C 1.029014 -0.103746 -0.053414\n C 2.548624 0.004663 -0.105053\n C 3.181189 -1.368821 -0.277762\n C 2.951930 0.990112 -1.187567\n C 4.430761 1.202874 -1.538975\n C 3.998137 0.828365 -2.956615\n O 2.668383 0.518892 -2.521879\n H 0.710104 -0.781529 0.741909\n H 0.644038 -0.490191 -1.000668\n H 0.564489 0.869513 0.125778\n H 2.899339 0.439769 0.841415\n H 2.885010 -1.807139 -1.233480\n H 2.852895 -2.041901 0.517621\n H 4.272393 -1.332612 -0.243619\n H 2.425299 1.938478 -1.009856\n H 5.115433 0.495401 -1.072871\n H 4.809163 2.214729 -1.400789\n H 4.491385 -0.038252 -3.407195\n H 4.004924 1.656304 -3.674281"
  },
  {
    "path": "test/qm7/3546.xyz",
    "content": "19\ncharge = 0\n C 1.299950 -0.833019 0.201867\n C 2.647398 -0.467108 -0.402529\n C 2.464555 0.587196 -1.491903\n C 3.669727 0.009465 0.619816\n C 5.095503 0.072189 0.141128\n C 3.438736 -0.105230 2.060522\n O 3.263531 1.137020 1.397515\n H 0.590605 -1.088634 -0.588504\n H 0.883928 0.010152 0.760137\n H 1.369108 -1.691913 0.872587\n H 3.071241 -1.368245 -0.863996\n H 2.076419 1.512521 -1.058762\n H 1.752625 0.240423 -2.244265\n H 3.398783 0.820890 -2.005611\n H 5.195398 0.726129 -0.727551\n H 5.449322 -0.922739 -0.142044\n H 5.742749 0.459227 0.929065\n H 4.297261 -0.156913 2.727650\n H 2.529161 -0.556902 2.443979"
  },
  {
    "path": "test/qm7/3547.xyz",
    "content": "15\ncharge = 0\n C 1.072975 -0.076051 0.001932\n C 2.520268 -0.004736 -0.037530\n C 3.721891 0.041804 -0.067179\n C 5.167620 0.115395 -0.108594\n C 5.878469 1.086020 0.854339\n C 6.671968 -0.148937 1.278449\n O 5.834557 -1.012700 0.495855\n H 0.651526 -0.115246 -1.005506\n H 0.650272 0.792737 0.512723\n H 0.746963 -0.970808 0.538222\n H 5.496835 0.233595 -1.149257\n H 5.218627 1.480177 1.624914\n H 6.433290 1.898714 0.388589\n H 6.645954 -0.410121 2.339590\n H 7.709988 -0.169652 0.928062"
  },
  {
    "path": "test/qm7/3548.xyz",
    "content": "19\ncharge = 0\n C 0.986585 -0.241435 0.180059\n C 2.454606 -0.227257 -0.212414\n C 3.355056 0.234175 0.925788\n C 4.815821 0.324608 0.564321\n C 5.516583 -0.960693 0.226869\n C 5.343758 1.588505 0.051820\n O 5.571298 1.203575 1.398064\n H 0.354800 -0.576579 -0.645522\n H 0.647694 0.755385 0.475432\n H 0.811803 -0.911873 1.026099\n H 2.599487 0.431086 -1.076534\n H 2.751559 -1.229235 -0.538988\n H 3.247242 -0.447487 1.778803\n H 3.033433 1.220317 1.275559\n H 5.088583 -1.422471 -0.665873\n H 5.424712 -1.672135 1.052450\n H 6.577128 -0.779416 0.048058\n H 4.674497 2.436248 -0.082153\n H 6.223977 1.586180 -0.587858"
  },
  {
    "path": "test/qm7/3549.xyz",
    "content": "19\ncharge = 0\n C 1.242401 0.319740 -0.351151\n C 2.748970 0.361759 -0.541440\n C 3.487106 -0.650060 0.322290\n C 4.989021 -0.593558 0.159313\n C 5.734660 0.596461 0.780304\n O 6.564768 -0.268798 1.565533\n C 5.846153 -1.426645 1.120536\n H 0.737265 1.052959 -0.983844\n H 0.970050 0.532640 0.686350\n H 0.840901 -0.666606 -0.600248\n H 3.118609 1.368767 -0.314575\n H 2.993191 0.180975 -1.594644\n H 3.133850 -1.660471 0.080658\n H 3.235285 -0.483590 1.377611\n H 5.261801 -0.753095 -0.887111\n H 5.111452 1.243303 1.411286\n H 6.323928 1.220884 0.101780\n H 5.284045 -1.895111 1.938152\n H 6.510051 -2.171043 0.670120"
  },
  {
    "path": "test/qm7/3550.xyz",
    "content": "17\ncharge = 0\n C 1.868520 -2.629478 -1.319746\n C 2.627798 -1.683066 -1.854147\n C 3.029129 -0.416590 -1.173675\n C 4.535063 -0.295891 -1.008854\n C 5.032784 0.867088 -0.140930\n O 5.554476 -0.027413 0.848646\n C 5.175860 -1.173956 0.073414\n H 1.619069 -3.532902 -1.864135\n H 1.462135 -2.530552 -0.317654\n H 3.013902 -1.825043 -2.862873\n H 2.548704 -0.353255 -0.191329\n H 2.673207 0.441497 -1.758738\n H 5.028430 -0.364223 -1.980847\n H 4.249265 1.516900 0.266057\n H 5.818975 1.488447 -0.583270\n H 4.483848 -1.827627 0.615638\n H 6.047825 -1.757616 -0.239447"
  },
  {
    "path": "test/qm7/3551.xyz",
    "content": "15\ncharge = 0\n C 5.189546 0.565165 -2.091640\n C 4.458272 0.289963 -1.180130\n C 3.595630 -0.065968 -0.065684\n C 4.235936 -1.078781 0.872941\n C 3.285686 -1.702284 1.902028\n O 3.339394 -2.976635 1.251049\n C 4.340806 -2.510150 0.334465\n H 5.831939 0.814501 -2.902711\n H 2.655144 -0.475406 -0.452796\n H 3.334102 0.839825 0.493050\n H 5.162624 -0.676213 1.282675\n H 2.268913 -1.293820 1.924151\n H 3.674742 -1.750781 2.924961\n H 4.043563 -2.650234 -0.709755\n H 5.304395 -3.001673 0.503405"
  },
  {
    "path": "test/qm7/3552.xyz",
    "content": "17\ncharge = 0\n C 0.714220 0.238600 1.925774\n C 2.193978 0.407116 1.930801\n C 3.060430 -0.406882 1.337246\n C 4.531964 -0.233814 1.345846\n C 5.414176 -1.439827 1.718848\n O 6.205040 -1.294398 0.533929\n C 5.292866 -0.322876 0.009820\n H 0.219967 1.106874 1.478235\n H 0.324052 0.148996 2.944699\n H 0.414719 -0.649883 1.366672\n H 2.581568 1.271988 2.468524\n H 2.682525 -1.275572 0.796363\n H 4.807944 0.659258 1.909912\n H 4.874980 -2.395184 1.733045\n H 6.012145 -1.349495 2.630066\n H 4.694201 -0.730295 -0.814348\n H 5.802147 0.583993 -0.328231"
  },
  {
    "path": "test/qm7/3553.xyz",
    "content": "17\ncharge = 0\n C 4.526272 1.625704 -0.830797\n C 3.661249 0.556876 -0.238210\n C 2.849947 0.791926 0.788057\n C 3.775746 -0.774362 -0.903748\n C 5.115496 -1.531752 -0.820471\n O 4.444014 -2.747153 -0.474734\n C 3.206470 -2.049480 -0.275868\n H 4.410072 2.574603 -0.306385\n H 4.281405 1.783007 -1.886628\n H 5.583186 1.340902 -0.794014\n H 2.788814 1.776341 1.238679\n H 2.217065 0.021250 1.211618\n H 3.464342 -0.678862 -1.949362\n H 5.766325 -1.184320 -0.008103\n H 5.699251 -1.629909 -1.739908\n H 2.967200 -1.960953 0.789628\n H 2.374845 -2.531717 -0.796142"
  },
  {
    "path": "test/qm7/3554.xyz",
    "content": "19\ncharge = 0\n C 0.862695 -0.194846 -0.037668\n C 2.382730 -0.089294 -0.029675\n C 3.016292 -1.449867 -0.289882\n C 2.838649 1.003511 -0.991844\n C 4.345911 1.197692 -1.198416\n O 4.268047 0.756222 -2.559669\n C 2.837426 0.691171 -2.496142\n H 0.514326 -0.941971 0.679653\n H 0.498222 -0.494551 -1.025565\n H 0.392819 0.759336 0.215135\n H 2.691971 0.235289 0.973365\n H 2.693184 -1.865829 -1.247771\n H 2.720401 -2.158019 0.487781\n H 4.107185 -1.406052 -0.298873\n H 2.313953 1.928711 -0.742817\n H 5.006661 0.563846 -0.597789\n H 4.691560 2.235340 -1.129283\n H 2.460228 -0.291951 -2.795159\n H 2.370128 1.456052 -3.126301"
  },
  {
    "path": "test/qm7/3555.xyz",
    "content": "15\ncharge = 0\n C 1.018288 0.092545 -0.016462\n C 2.468772 0.112302 -0.006087\n C 3.671853 0.128972 -0.000845\n C 5.115182 0.146880 0.023926\n C 5.838844 1.073557 1.021459\n O 6.678665 0.002875 1.465127\n C 5.868198 -0.961883 0.786239\n H 0.611100 0.846708 0.661701\n H 0.637626 -0.881908 0.299820\n H 0.629563 0.295939 -1.017410\n H 5.513241 0.269337 -0.986091\n H 5.187002 1.441705 1.821032\n H 6.411871 1.901994 0.597607\n H 5.229711 -1.521037 1.478646\n H 6.463183 -1.655185 0.186537"
  },
  {
    "path": "test/qm7/3556.xyz",
    "content": "19\ncharge = 0\n C 3.478978 1.806830 -0.787002\n C 3.224068 0.507408 -0.039708\n C 3.434878 -0.743780 -0.885293\n C 4.857775 -0.930206 -1.323839\n O 5.101844 -1.947843 -2.287039\n C 5.339468 -0.597141 -2.662632\n C 6.758236 -0.217362 -2.946002\n H 3.284249 2.673394 -0.151099\n H 2.832187 1.888055 -1.665457\n H 4.513312 1.876690 -1.132409\n H 2.198281 0.502103 0.341278\n H 3.871880 0.458717 0.843418\n H 2.792429 -0.718250 -1.772051\n H 3.137734 -1.627638 -0.310005\n H 5.595947 -0.909576 -0.518792\n H 4.599627 -0.208846 -3.363926\n H 7.426461 -0.631958 -2.189076\n H 6.870532 0.870339 -2.954914\n H 7.071026 -0.595347 -3.922641"
  },
  {
    "path": "test/qm7/3557.xyz",
    "content": "17\ncharge = 0\n C 0.863047 0.122023 1.835758\n C 2.345322 0.001255 1.764595\n C 3.063241 0.084915 0.650904\n C 4.532655 -0.043233 0.598410\n O 5.215757 -0.301215 1.814463\n C 5.232093 -1.316459 0.820950\n C 6.556534 -1.633493 0.204343\n H 0.567902 0.953476 2.483829\n H 0.415525 -0.779932 2.265682\n H 0.422676 0.284366 0.849943\n H 2.877752 -0.162639 2.698967\n H 2.573198 0.268325 -0.303818\n H 5.039689 0.676109 -0.047012\n H 4.599875 -2.169416 1.067736\n H 7.100575 -0.717850 -0.034024\n H 6.423829 -2.212769 -0.713162\n H 7.167260 -2.225752 0.890725"
  },
  {
    "path": "test/qm7/3558.xyz",
    "content": "19\ncharge = 0\n C 1.093151 0.009143 0.112133\n C 2.604302 0.118224 -0.049217\n C 3.094121 1.539037 0.180213\n C 3.283285 -0.903278 0.830751\n O 4.696133 -0.838583 0.966168\n C 3.898846 -0.623703 2.126635\n C 3.998232 -1.652822 3.208240\n H 0.578857 0.684877 -0.575056\n H 0.790033 0.274611 1.129374\n H 0.737717 -1.004978 -0.089200\n H 2.856031 -0.161689 -1.081207\n H 2.748855 1.928024 1.142381\n H 2.709229 2.203326 -0.596778\n H 4.184543 1.587164 0.159681\n H 2.913997 -1.920781 0.684629\n H 3.907621 0.411620 2.464550\n H 3.967192 -2.659427 2.787419\n H 3.173416 -1.544662 3.917705\n H 4.934370 -1.541282 3.761291"
  },
  {
    "path": "test/qm7/3559.xyz",
    "content": "15\ncharge = 0\n C 0.993520 -0.099155 0.096219\n C 2.441184 -0.073682 0.032169\n C 3.642130 -0.056764 -0.032791\n C 5.077334 -0.045366 -0.073449\n O 5.712978 -0.484822 -1.274385\n C 5.832144 0.882821 -0.925936\n C 7.194758 1.373455 -0.554459\n H 0.574297 0.902122 -0.030332\n H 0.651741 -0.490258 1.057655\n H 0.583773 -0.737742 -0.690412\n H 5.567990 -0.395289 0.833580\n H 5.238808 1.543964 -1.556513\n H 7.697409 0.659354 0.100059\n H 7.128671 2.336252 -0.041531\n H 7.807663 1.508599 -1.449163"
  },
  {
    "path": "test/qm7/3560.xyz",
    "content": "19\ncharge = 0\n C 0.956217 -0.078341 -0.188902\n C 2.464188 -0.033673 0.009930\n C 2.941795 1.412424 0.101575\n C 2.964424 -0.836685 1.198446\n O 4.361496 -0.965562 1.226160\n C 2.286624 -0.785236 2.534420\n C 2.268656 -2.047810 1.709371\n H 0.678665 0.510891 -1.065920\n H 0.422673 0.345112 0.667009\n H 0.591905 -1.094276 -0.350107\n H 2.935810 -0.491337 -0.868843\n H 2.520738 1.906070 0.982972\n H 2.631566 1.980502 -0.778650\n H 4.031092 1.481486 0.157697\n H 4.733947 -0.122531 1.498940\n H 1.361844 -0.230579 2.636870\n H 2.927000 -0.770987 3.407693\n H 1.331386 -2.351320 1.262816\n H 2.910263 -2.858146 2.030442"
  },
  {
    "path": "test/qm7/3561.xyz",
    "content": "19\ncharge = 0\n C 1.610104 0.678279 -0.201590\n C 1.831539 -0.109812 1.079029\n C 2.968325 -1.123282 1.004540\n C 4.337845 -0.519045 0.816322\n O 4.674312 0.468028 1.752443\n C 5.457412 -1.373331 0.304259\n C 4.885783 -0.266749 -0.544502\n H 2.482604 1.284472 -0.452193\n H 0.755524 1.351805 -0.103004\n H 1.410931 0.013666 -1.047883\n H 2.033266 0.583524 1.901084\n H 0.912243 -0.642867 1.343412\n H 2.977941 -1.717310 1.928342\n H 2.786557 -1.833224 0.189943\n H 4.788269 0.039733 2.606371\n H 5.242646 -2.399666 0.030235\n H 6.437627 -1.206315 0.733348\n H 4.281085 -0.534104 -1.401889\n H 5.488086 0.624718 -0.664958"
  },
  {
    "path": "test/qm7/3562.xyz",
    "content": "19\ncharge = 0\n C 0.973808 -0.111440 -0.124738\n C 2.490627 -0.109550 -0.040501\n C 2.998600 0.328098 1.325853\n C 4.516393 0.317133 1.468349\n C 5.216577 1.322105 0.602501\n C 6.589948 1.135093 0.147460\n O 5.501276 0.953357 -0.741913\n H 0.627984 -0.436407 -1.108650\n H 0.566624 0.887719 0.055556\n H 0.536229 -0.783173 0.619720\n H 2.905512 0.542010 -0.815139\n H 2.874683 -1.112370 -0.259779\n H 2.568004 -0.325039 2.093772\n H 2.623914 1.336047 1.546520\n H 4.911209 -0.677500 1.234210\n H 4.783596 0.528205 2.510569\n H 4.861177 2.349251 0.700479\n H 7.118750 0.225538 0.424581\n H 7.218889 1.998803 -0.054751"
  },
  {
    "path": "test/qm7/3563.xyz",
    "content": "17\ncharge = 0\n C 2.162401 2.601099 2.469124\n C 2.884354 1.980532 1.546619\n C 3.045342 0.500360 1.424094\n C 4.503939 0.040595 1.469822\n C 5.153740 0.290538 2.797942\n C 5.219209 -0.741013 3.828636\n O 6.361744 -0.409266 3.056553\n H 2.081352 3.681608 2.495321\n H 1.620919 2.048155 3.230948\n H 3.412394 2.577075 0.803015\n H 2.618540 0.177140 0.467250\n H 2.470773 0.000331 2.210448\n H 5.076679 0.557997 0.691347\n H 4.566310 -1.028465 1.247378\n H 5.167377 1.327999 3.129512\n H 4.791794 -1.720931 3.625296\n H 5.268623 -0.460345 4.877896"
  },
  {
    "path": "test/qm7/3564.xyz",
    "content": "13\ncharge = 0\n C 0.953085 0.177382 0.010964\n C 2.276063 0.005623 0.037148\n C 2.968815 -0.325271 1.237000\n C 3.591561 -0.612121 2.224916\n C 3.124491 0.106064 -1.187302\n C 2.848550 1.058761 -2.254797\n O 3.903139 1.283806 -1.334475\n H 0.357498 0.084795 0.910556\n H 0.440031 0.407456 -0.914599\n H 4.135675 -0.859558 3.105576\n H 3.666762 -0.805975 -1.435074\n H 2.004739 1.737237 -2.163043\n H 3.157081 0.825210 -3.270881"
  },
  {
    "path": "test/qm7/3565.xyz",
    "content": "15\ncharge = 0\n C 1.970011 -0.954403 -0.677155\n C 3.143020 -0.622490 -0.137888\n C 3.303064 0.340213 0.929050\n C 4.478263 0.667815 1.473527\n C 4.627216 1.630123 2.567673\n C 5.713950 1.518320 3.545524\n O 5.772128 2.483229 2.517460\n H 1.898520 -1.679882 -1.477964\n H 1.043544 -0.507077 -0.331467\n H 4.052630 -1.090655 -0.508023\n H 2.396389 0.816361 1.299278\n H 5.396430 0.213187 1.107411\n H 3.715071 2.131836 2.886804\n H 6.422795 0.697801 3.458004\n H 5.565881 1.907612 4.550365"
  },
  {
    "path": "test/qm7/3566.xyz",
    "content": "15\ncharge = 0\n C 1.709046 -1.018084 -0.295265\n C 2.886462 -0.656142 0.204654\n C 3.435940 0.703932 0.193859\n C 2.698391 1.805065 0.330611\n C 4.913567 0.783324 0.046801\n C 5.546359 1.288816 -1.174438\n O 5.510240 2.061743 0.013014\n H 1.364602 -2.043344 -0.233400\n H 1.057851 -0.304688 -0.788871\n H 3.524539 -1.422125 0.642791\n H 1.627519 1.746838 0.482358\n H 3.164343 2.782645 0.315120\n H 5.471094 0.044232 0.623794\n H 4.906392 1.645414 -1.977473\n H 6.529565 0.927675 -1.466466"
  },
  {
    "path": "test/qm7/3567.xyz",
    "content": "13\ncharge = 0\n C 0.891542 0.140371 0.005029\n C 2.212506 -0.019383 0.085560\n C 2.911992 -0.343355 1.273082\n C 3.548279 -0.620295 2.259897\n C 4.262959 -0.939426 3.460901\n C 5.259562 -2.016995 3.499248\n O 5.660954 -0.664798 3.492115\n H 0.421086 0.385667 -0.938832\n H 0.253112 0.029576 0.873242\n H 2.823818 0.098931 -0.805816\n H 3.745098 -0.698639 4.386987\n H 5.462856 -2.570486 2.586728\n H 5.418834 -2.551778 4.432648"
  },
  {
    "path": "test/qm7/3568.xyz",
    "content": "15\ncharge = 0\n C 4.394954 2.608350 -0.810630\n C 4.087275 1.524484 -0.395789\n C 3.718112 0.203948 0.089608\n C 4.305428 -0.939485 -0.743498\n C 5.804087 -0.970418 -0.709459\n C 6.533919 -1.808290 0.237156\n O 6.419610 -2.178177 -1.127336\n H 4.664177 3.571689 -1.174179\n H 2.626646 0.123306 0.094259\n H 4.040340 0.104140 1.132012\n H 3.970816 -0.841750 -1.780626\n H 3.924092 -1.892499 -0.366924\n H 6.299388 -0.071321 -1.073167\n H 5.976868 -2.431986 0.933567\n H 7.531489 -1.521303 0.560087"
  },
  {
    "path": "test/qm7/3569.xyz",
    "content": "13\ncharge = 0\n C 0.972373 -0.125904 -0.054201\n C 2.163619 0.034584 -0.106021\n C 3.567253 0.199896 -0.202282\n C 4.298114 0.917235 0.653312\n C 5.764635 1.067903 0.558519\n C 6.463158 1.236714 -0.710756\n O 6.252096 2.342996 0.150408\n H -0.081870 -0.261529 0.000101\n H 4.055254 -0.306738 -1.031572\n H 3.813263 1.412735 1.490090\n H 6.326429 0.645294 1.392472\n H 5.892277 1.257332 -1.635283\n H 7.495499 0.908182 -0.801496"
  },
  {
    "path": "test/qm7/3570.xyz",
    "content": "11\ncharge = 0\n C 0.979678 -0.023420 0.066719\n C 2.184653 -0.057122 0.054635\n C 3.545971 -0.095298 0.041866\n C 4.753588 -0.129870 0.022871\n C 6.184939 -0.175164 0.043096\n C 6.942677 -0.854976 -1.015373\n O 6.881219 0.553185 -0.962376\n H -0.084149 0.007464 0.076983\n H 6.634499 -0.112804 1.032027\n H 6.396461 -1.316810 -1.832872\n H 7.905154 -1.295185 -0.766876"
  },
  {
    "path": "test/qm7/3571.xyz",
    "content": "17\ncharge = 0\n C 0.526517 0.587997 -0.636486\n C 1.912545 1.111474 -0.793933\n C 2.941402 0.421569 -1.271006\n C 4.330226 0.951628 -1.424094\n C 4.803822 0.909023 -2.852152\n C 4.737588 2.075034 -3.723532\n O 5.970750 1.653503 -3.158692\n H -0.188802 1.186899 -1.209233\n H 0.204023 0.632117 0.408736\n H 0.449588 -0.447884 -0.972691\n H 2.079013 2.142471 -0.482851\n H 2.779494 -0.610842 -1.581353\n H 5.026033 0.354808 -0.820291\n H 4.391976 1.980598 -1.059375\n H 4.772813 -0.073167 -3.325134\n H 4.340460 3.007229 -3.327633\n H 4.651543 1.948132 -4.799880"
  },
  {
    "path": "test/qm7/3572.xyz",
    "content": "17\ncharge = 0\n C 0.767639 -0.208782 0.392724\n C 1.475198 -1.053740 -0.612103\n C 2.765524 -1.044957 -0.958988\n C 3.292354 -1.978691 -2.005301\n C 3.740487 -0.115171 -0.345084\n C 5.150613 -0.458020 -0.133231\n O 4.773085 0.402322 -1.187438\n H 0.385403 -0.824764 1.213700\n H -0.102344 0.275344 -0.061631\n H 1.391394 0.569961 0.829732\n H 0.841299 -1.778893 -1.119435\n H 3.842805 -1.430606 -2.773496\n H 2.477033 -2.524699 -2.480397\n H 3.982315 -2.713936 -1.578809\n H 3.328748 0.635165 0.322941\n H 5.522076 -1.432803 -0.437538\n H 5.689972 0.012001 0.686275"
  },
  {
    "path": "test/qm7/3573.xyz",
    "content": "17\ncharge = 0\n C 3.742433 2.362798 -0.241183\n C 3.226825 0.958028 -0.202508\n C 2.207261 0.558825 -0.956117\n C 3.923308 0.011932 0.735870\n C 5.350110 -0.264504 0.341385\n C 6.481283 0.434661 0.943697\n O 6.163077 -0.894609 1.318052\n H 3.162775 2.982666 -0.925930\n H 4.789958 2.391548 -0.556410\n H 3.702726 2.818083 0.754239\n H 1.703063 1.239560 -1.633540\n H 1.839344 -0.460761 -0.916654\n H 3.382228 -0.937927 0.771038\n H 3.927181 0.421464 1.752884\n H 5.481945 -0.662957 -0.664678\n H 6.292402 1.187890 1.705796\n H 7.407460 0.553303 0.386349"
  },
  {
    "path": "test/qm7/3574.xyz",
    "content": "17\ncharge = 0\n C 0.606917 0.000483 -0.297620\n C 2.082556 0.247509 0.010854\n C 2.851314 0.556749 -1.236917\n C 3.895875 -0.128183 -1.677423\n C 2.215355 1.373372 1.006960\n C 2.226006 1.130704 2.445298\n O 3.419642 1.448054 1.746981\n H 0.492891 -0.829965 -0.996484\n H 0.148835 0.883321 -0.753081\n H 0.050109 -0.234120 0.612795\n H 2.514253 -0.647357 0.472589\n H 2.500393 1.417614 -1.806131\n H 4.277594 -0.987918 -1.135624\n H 4.411087 0.146733 -2.590466\n H 1.849667 2.341772 0.660796\n H 2.160948 0.107302 2.809217\n H 1.868128 1.895250 3.130645"
  },
  {
    "path": "test/qm7/3575.xyz",
    "content": "19\ncharge = 0\n C 0.991615 0.324621 0.388797\n C 2.433459 -0.154668 0.298997\n C 2.643671 -1.402286 1.146879\n C 2.828500 -0.379238 -1.160089\n C 4.283183 -0.687223 -1.356815\n C 4.785283 -2.040337 -1.575427\n O 4.672581 -1.124276 -2.650690\n H 0.705441 0.526757 1.423973\n H 0.306430 -0.434203 -0.002413\n H 0.837996 1.240025 -0.188402\n H 3.077721 0.639876 0.699648\n H 2.028561 -2.228597 0.775870\n H 2.360687 -1.220442 2.186741\n H 3.684871 -1.731647 1.137207\n H 2.590660 0.520901 -1.738905\n H 2.231440 -1.192498 -1.588992\n H 4.974594 0.033384 -0.916734\n H 4.079243 -2.867822 -1.595262\n H 5.801864 -2.298727 -1.287590"
  },
  {
    "path": "test/qm7/3576.xyz",
    "content": "17\ncharge = 0\n C 0.955521 -0.117396 -0.130225\n C 2.432249 -0.301097 0.029396\n C 2.825810 -1.462431 0.887249\n C 3.289762 0.527284 -0.571001\n C 4.756072 0.479530 -0.519717\n C 5.567442 0.968368 -1.637785\n O 5.421814 1.745746 -0.468503\n H 0.496642 -1.008849 -0.571696\n H 0.718037 0.739124 -0.762165\n H 0.476167 0.028880 0.843791\n H 2.336701 -1.393174 1.864400\n H 3.899253 -1.539803 1.051604\n H 2.486164 -2.401512 0.437153\n H 2.891460 1.344869 -1.168229\n H 5.211710 -0.269607 0.121962\n H 5.067323 1.356797 -2.522600\n H 6.557373 0.548961 -1.804945"
  },
  {
    "path": "test/qm7/3577.xyz",
    "content": "19\ncharge = 0\n C 0.973212 0.145585 0.076453\n C 2.488551 0.010751 -0.077784\n C 2.813711 -0.772509 -1.347600\n C 3.119315 1.397290 -0.139932\n C 2.996457 -0.790685 1.104964\n C 4.259740 -0.562791 1.798702\n O 3.025163 -0.166035 2.377954\n H 0.545598 0.682674 -0.774192\n H 0.724543 0.693702 0.988143\n H 0.493217 -0.835829 0.129741\n H 2.427626 -0.251552 -2.227606\n H 2.362794 -1.768906 -1.326741\n H 3.893252 -0.892124 -1.473262\n H 2.635805 1.994206 -0.917086\n H 4.183937 1.346272 -0.381294\n H 3.003583 1.921936 0.811116\n H 2.598846 -1.807460 1.136565\n H 4.907396 0.254144 1.493934\n H 4.757754 -1.393770 2.292814"
  },
  {
    "path": "test/qm7/3578.xyz",
    "content": "15\ncharge = 0\n C 1.105624 0.300012 0.154051\n C 2.612641 0.046821 0.057529\n C 3.089208 0.212285 -1.308824\n C 3.462143 0.340971 -2.442512\n C 3.351198 0.918463 1.053714\n C 4.638204 1.549672 0.795987\n O 3.432348 2.301491 0.775805\n H 0.557938 -0.356162 -0.522989\n H 0.882946 1.334816 -0.109550\n H 0.756906 0.117502 1.173285\n H 2.811175 -0.992633 0.352085\n H 3.790798 0.457030 -3.448137\n H 3.092763 0.691103 2.088566\n H 5.107552 1.411679 -0.173872\n H 5.304255 1.764752 1.628062"
  },
  {
    "path": "test/qm7/3579.xyz",
    "content": "15\ncharge = 0\n C 0.848561 0.000418 -0.087643\n C 2.298929 0.011843 -0.051522\n C 3.500540 0.028064 -0.026574\n C 4.954706 0.053735 0.025527\n C 5.488135 0.824942 1.206247\n C 6.786820 1.485268 1.154434\n O 5.582397 2.229314 1.062205\n H 0.433466 0.618920 0.712064\n H 0.458501 -1.013172 0.034696\n H 0.477599 0.390794 -1.038655\n H 5.356058 0.498371 -0.891098\n H 5.337748 -0.972635 0.076602\n H 5.111399 0.503047 2.175824\n H 7.372486 1.435846 0.238832\n H 7.357664 1.630447 2.068161"
  },
  {
    "path": "test/qm7/3580.xyz",
    "content": "17\ncharge = 0\n C 2.284647 0.141519 -1.313917\n C 3.344976 -0.213284 -0.276696\n C 3.412836 0.778117 0.835946\n C 4.484753 1.488881 1.165124\n C 4.532370 2.485934 2.255556\n C 3.847697 2.301331 3.530042\n O 5.250171 2.124360 3.435732\n H 2.232959 -0.617297 -2.097753\n H 2.504915 1.102137 -1.785068\n H 1.294586 0.215715 -0.856144\n H 4.326148 -0.296904 -0.753137\n H 3.114922 -1.200944 0.141604\n H 2.492943 0.926820 1.401206\n H 5.406489 1.364554 0.598533\n H 4.734443 3.510928 1.942071\n H 3.278128 1.391455 3.701078\n H 3.524908 3.170878 4.097913"
  },
  {
    "path": "test/qm7/3581.xyz",
    "content": "17\ncharge = 0\n C 2.700036 0.467786 1.272485\n C 2.826837 0.024562 -0.182336\n C 3.255760 -1.404955 -0.337975\n C 2.496520 -2.340521 -0.897627\n C 4.614212 -1.723288 0.170426\n C 4.834696 -2.552195 1.360473\n O 5.074075 -3.055365 0.060092\n H 2.387269 1.512487 1.333964\n H 3.648699 0.374007 1.806320\n H 1.960213 -0.138975 1.799910\n H 3.554546 0.671194 -0.689191\n H 1.873916 0.166200 -0.698013\n H 1.504543 -2.108069 -1.268373\n H 2.854721 -3.357598 -1.003249\n H 5.375071 -0.972895 -0.051751\n H 3.967914 -2.971016 1.865696\n H 5.720471 -2.398260 1.972830"
  },
  {
    "path": "test/qm7/3582.xyz",
    "content": "19\ncharge = 0\n C 3.178236 0.941832 -1.891613\n C 2.577642 -0.317201 -1.287694\n C 3.347858 -0.882887 -0.095867\n C 2.598377 -2.043899 0.545072\n C 4.728186 -1.328072 -0.497540\n C 5.920146 -0.509034 -0.305039\n O 5.642448 -1.601286 0.554841\n H 2.556882 1.321477 -2.705817\n H 4.176663 0.761094 -2.295942\n H 3.263465 1.735288 -1.143486\n H 2.496443 -1.095161 -2.057225\n H 1.551923 -0.112104 -0.963482\n H 3.468264 -0.089783 0.653469\n H 2.445252 -2.853890 -0.175268\n H 1.615153 -1.725682 0.900164\n H 3.155152 -2.447339 1.392850\n H 4.754417 -2.070636 -1.298431\n H 5.817976 0.474675 0.148107\n H 6.781087 -0.636490 -0.957389"
  },
  {
    "path": "test/qm7/3583.xyz",
    "content": "15\ncharge = 0\n C 1.049437 -0.166869 -0.282084\n C 2.493251 0.073750 0.151454\n C 3.069831 -1.045666 0.877212\n C 3.532311 -1.987913 1.465879\n C 4.105466 -3.081887 2.198149\n C 3.509271 -4.421565 2.178857\n O 4.688749 -4.148562 1.453045\n H 0.665730 0.699879 -0.824108\n H 0.407768 -0.342696 0.582938\n H 0.980810 -1.038368 -0.935123\n H 2.550099 0.968247 0.781019\n H 3.116289 0.281172 -0.725346\n H 4.678589 -2.799887 3.079159\n H 2.618624 -4.585899 1.578529\n H 3.628574 -5.065635 3.047019"
  },
  {
    "path": "test/qm7/3584.xyz",
    "content": "21\ncharge = 0\n C 2.833248 -3.485855 0.305307\n C 2.401493 -3.213526 -1.126977\n C 2.876301 -1.871195 -1.675633\n C 4.387986 -1.684458 -1.746288\n C 5.098926 -2.677104 -2.653541\n C 6.573680 -2.370321 -2.842131\n O 6.814401 -1.116089 -3.449562\n H 2.409659 -4.422863 0.674216\n H 2.502359 -2.685871 0.974256\n H 3.919569 -3.561186 0.397118\n H 1.308179 -3.240933 -1.182415\n H 2.750579 -4.024854 -1.775168\n H 2.452380 -1.070536 -1.058126\n H 2.457188 -1.732682 -2.679485\n H 4.821757 -1.745769 -0.741429\n H 4.604113 -0.672933 -2.102010\n H 4.609583 -2.695895 -3.637819\n H 5.013139 -3.695035 -2.256554\n H 7.053305 -3.176299 -3.414530\n H 7.072993 -2.323334 -1.870048\n H 6.431573 -1.132241 -4.330571"
  },
  {
    "path": "test/qm7/3585.xyz",
    "content": "13\ncharge = 0\n C 1.013699 -0.196001 0.337481\n C 2.338165 -0.086224 0.267908\n C 3.101978 0.204899 -0.996444\n C 3.447547 1.613493 -1.120692\n C 3.717018 2.778082 -1.221342\n C 3.117922 -0.285028 1.505473\n O 4.319890 -0.303287 1.553201\n H 0.375838 -0.085074 -0.532068\n H 0.527352 -0.401242 1.286062\n H 2.512452 -0.103061 -1.864288\n H 4.024344 -0.384730 -0.992015\n H 3.966194 3.809014 -1.308390\n H 2.502111 -0.439640 2.416805"
  },
  {
    "path": "test/qm7/3586.xyz",
    "content": "15\ncharge = 0\n C 1.111638 -0.050993 0.556040\n C 2.401736 -0.038240 0.222231\n C 3.021087 -1.010030 -0.653379\n C 4.315665 -1.004673 -0.981403\n C 4.965963 -1.982465 -1.904981\n C 5.306195 -1.311688 -3.216230\n O 6.419054 -1.147812 -3.629621\n H 0.688118 0.696919 1.214764\n H 0.438740 -0.813522 0.176881\n H 3.049941 0.740209 0.618699\n H 2.373994 -1.790981 -1.050278\n H 4.957718 -0.222367 -0.581388\n H 4.275560 -2.805829 -2.119309\n H 5.888746 -2.387753 -1.482626\n H 4.424544 -0.946675 -3.786879"
  },
  {
    "path": "test/qm7/3587.xyz",
    "content": "15\ncharge = 0\n C 1.150360 0.438130 0.262940\n C 2.318509 -0.089833 -0.089793\n C 2.892577 -1.327304 0.455177\n C 2.148628 -2.398038 0.732238\n C 4.381645 -1.336073 0.677941\n C 4.797530 -0.442975 1.820021\n O 5.587467 -0.758656 2.665174\n H 0.780290 1.344356 -0.201437\n H 0.534722 -0.012703 1.033866\n H 2.926271 0.431217 -0.828572\n H 1.084684 -2.409975 0.527087\n H 2.587023 -3.296466 1.151315\n H 4.882396 -0.944219 -0.219403\n H 4.763692 -2.339827 0.865394\n H 4.318406 0.559455 1.835562"
  },
  {
    "path": "test/qm7/3588.xyz",
    "content": "15\ncharge = 0\n C 1.379848 -0.852291 -0.059875\n C 2.325476 0.001253 0.302415\n C 2.899363 1.058816 -0.598575\n C 2.678419 2.441026 -0.050624\n C 1.993245 3.387936 -0.673441\n C 4.401099 0.822563 -0.729929\n O 5.156834 0.847723 0.199465\n H 1.001217 -1.597794 0.629470\n H 0.944618 -0.834054 -1.054126\n H 2.750534 -0.037940 1.301903\n H 2.444443 0.981163 -1.590015\n H 3.137451 2.636664 0.914882\n H 1.530480 3.215849 -1.640151\n H 1.864551 4.370153 -0.234102\n H 4.768113 0.620633 -1.758396"
  },
  {
    "path": "test/qm7/3589.xyz",
    "content": "13\ncharge = 0\n C 0.899599 -0.023950 -0.120171\n C 2.204979 -0.155028 0.113568\n C 2.917732 0.561062 1.108215\n C 3.543958 1.148861 1.954316\n C 4.316567 1.886110 2.933514\n C 5.487769 2.626294 2.311108\n O 5.850669 3.706661 2.673620\n H 0.415469 -0.605364 -0.894847\n H 0.287375 0.661809 0.453102\n H 2.788904 -0.852945 -0.481562\n H 4.745566 1.191802 3.670465\n H 3.706777 2.604728 3.486502\n H 6.003028 2.081850 1.493068"
  },
  {
    "path": "test/qm7/3590.xyz",
    "content": "15\ncharge = 0\n C 1.378883 -0.999130 0.725617\n C 2.159650 -0.188336 0.026929\n C 2.964486 0.935559 0.610539\n C 4.429266 0.719372 0.423621\n C 5.253913 1.514252 -0.259418\n C 6.674704 1.189886 -0.380773\n O 7.480913 1.858345 -0.977767\n H 0.821278 -1.796873 0.249126\n H 1.263836 -0.890998 1.799901\n H 2.253300 -0.327886 -1.047842\n H 2.745800 1.010040 1.681925\n H 2.675284 1.884905 0.148233\n H 4.840396 -0.181078 0.880064\n H 4.911490 2.423700 -0.745175\n H 6.979311 0.250541 0.131709"
  },
  {
    "path": "test/qm7/3591.xyz",
    "content": "15\ncharge = 0\n C 0.827379 0.142269 -1.284522\n C 1.781661 -0.116173 -0.401757\n C 3.195902 0.372893 -0.496071\n C 4.181645 -0.761706 -0.548514\n C 5.025013 -1.069950 0.433590\n C 4.188879 -1.580795 -1.790747\n O 4.889814 -2.540609 -1.979783\n H -0.178475 -0.241179 -1.159765\n H 1.016865 0.751489 -2.163230\n H 1.555938 -0.736309 0.463524\n H 3.427725 1.002524 0.368751\n H 3.300918 1.000424 -1.388371\n H 5.066444 -0.496806 1.353193\n H 5.697705 -1.913242 0.323163\n H 3.484777 -1.235622 -2.576859"
  },
  {
    "path": "test/qm7/3592.xyz",
    "content": "13\ncharge = 0\n C 1.320318 -0.699815 0.776452\n C 2.236188 -0.020906 0.105183\n C 3.030362 1.114528 0.687185\n C 4.463806 0.923302 0.556703\n C 5.647221 0.742373 0.410590\n C 7.068884 0.561489 0.297468\n O 7.609736 -0.037803 -0.596840\n H 0.762322 -1.503377 0.310976\n H 1.094284 -0.479183 1.815078\n H 2.454200 -0.267845 -0.930093\n H 2.769332 1.260645 1.739916\n H 2.772634 2.048488 0.169613\n H 7.654803 1.025194 1.114478"
  },
  {
    "path": "test/qm7/3593.xyz",
    "content": "17\ncharge = 0\n C 1.554087 -0.243666 -0.896954\n C 2.424336 0.182959 0.007073\n C 3.042241 -0.660196 1.072451\n C 4.565351 -0.696084 0.984509\n C 5.191492 -1.517757 2.092439\n C 6.689088 -1.567293 2.069660\n O 7.384148 -1.006562 1.267633\n H 1.145570 0.420076 -1.650084\n H 1.215997 -1.275562 -0.915256\n H 2.738024 1.225914 -0.015007\n H 2.637689 -1.676529 1.015601\n H 2.755207 -0.263790 2.055775\n H 4.965578 0.321686 1.021467\n H 4.870409 -1.098698 0.014750\n H 4.837267 -2.558209 2.075823\n H 4.901404 -1.145433 3.085483\n H 7.146202 -2.181176 2.877537"
  },
  {
    "path": "test/qm7/3594.xyz",
    "content": "19\ncharge = 0\n C 0.801186 -0.578018 0.492191\n C 2.261616 -0.867362 0.559586\n C 3.067765 -0.988507 -0.488371\n C 4.535689 -1.262595 -0.428949\n C 4.961367 -2.509594 -1.203922\n C 4.433826 -3.797892 -0.601775\n O 4.879132 -4.949357 -1.290015\n H 0.217842 -1.368830 0.974737\n H 0.459683 -0.485025 -0.540756\n H 0.557919 0.352248 1.015752\n H 2.686694 -0.982519 1.556455\n H 2.643814 -0.875196 -1.487496\n H 4.851153 -1.350764 0.616549\n H 5.076036 -0.402800 -0.843016\n H 6.053271 -2.566280 -1.245511\n H 4.611999 -2.426986 -2.241895\n H 3.337551 -3.768974 -0.547152\n H 4.802127 -3.906024 0.422529\n H 4.546140 -4.908236 -2.189919"
  },
  {
    "path": "test/qm7/3595.xyz",
    "content": "15\ncharge = 0\n C 1.147207 0.181052 -1.024193\n C 2.512636 0.117844 -0.453817\n C 2.871323 -0.190938 0.804358\n C 1.987517 -0.517079 1.922023\n C 0.795089 0.011664 2.187577\n C 4.327030 -0.283599 1.090097\n O 5.210184 0.037118 0.337275\n H 1.142037 -0.207585 -2.045396\n H 0.804334 1.220856 -1.088606\n H 0.421848 -0.368050 -0.421721\n H 3.341351 0.316969 -1.130476\n H 2.386824 -1.249190 2.623220\n H 0.357154 0.789930 1.574171\n H 0.229457 -0.303838 3.056176\n H 4.571209 -0.690574 2.095424"
  },
  {
    "path": "test/qm7/3596.xyz",
    "content": "19\ncharge = 0\n C 0.844365 0.004092 -0.451156\n C 2.250687 -0.104500 0.033589\n C 2.685212 -0.318259 1.279924\n C 1.798062 -0.500545 2.472090\n C 4.160681 -0.421708 1.554439\n C 4.621363 -1.872646 1.670912\n O 4.410908 -2.592827 0.480485\n H 0.658599 -0.700935 -1.267508\n H 0.653042 1.003051 -0.857092\n H 0.105536 -0.184797 0.327213\n H 3.012424 0.037732 -0.731966\n H 0.739870 -0.543106 2.219151\n H 1.942541 0.324478 3.178122\n H 2.051158 -1.417894 3.012598\n H 4.409127 0.099632 2.486398\n H 4.726237 0.053175 0.748091\n H 4.119550 -2.363038 2.518346\n H 5.695502 -1.903487 1.868926\n H 3.524037 -2.372229 0.171827"
  },
  {
    "path": "test/qm7/3597.xyz",
    "content": "19\ncharge = 0\n C 0.441059 0.153154 0.317757\n C 1.906073 0.256099 0.059838\n C 2.529175 0.273746 -1.117695\n C 1.838637 0.153422 -2.442830\n C 4.037612 0.390885 -1.199399\n C 4.481688 1.553050 -2.079277\n O 4.673524 0.459472 0.057997\n H 0.088276 1.019184 0.887556\n H 0.215877 -0.728495 0.926874\n H -0.155649 0.094847 -0.592571\n H 2.530369 0.300153 0.948276\n H 0.830362 -0.247656 -2.348385\n H 2.397550 -0.511596 -3.109269\n H 1.764720 1.119621 -2.951877\n H 4.414479 -0.539295 -1.645219\n H 4.106595 1.461815 -3.099949\n H 4.114683 2.500478 -1.670466\n H 5.571791 1.588315 -2.115225\n H 4.450170 1.307331 0.454445"
  },
  {
    "path": "test/qm7/3598.xyz",
    "content": "17\ncharge = 0\n C 0.938401 0.037677 0.112436\n C 2.408754 -0.003840 -0.102045\n C 3.107972 0.499301 -1.127550\n C 2.528305 1.226010 -2.297516\n C 4.590014 0.354639 -1.162278\n C 5.314437 -0.357473 -0.044257\n O 5.215511 0.814147 -2.094322\n H 0.538708 -0.978205 0.199675\n H 0.399461 0.547972 -0.683940\n H 0.706795 0.539077 1.058135\n H 2.963899 -0.509834 0.683008\n H 1.444946 1.312886 -2.238533\n H 2.790042 0.716683 -3.228017\n H 2.957803 2.227837 -2.372499\n H 4.976581 -1.392175 0.051553\n H 5.144684 0.135725 0.915892\n H 6.378889 -0.346796 -0.270140"
  },
  {
    "path": "test/qm7/3599.xyz",
    "content": "17\ncharge = 0\n C 0.775446 0.137887 0.151073\n C 2.219854 -0.047278 -0.164620\n C 2.761536 -0.768036 -1.148605\n C 2.000032 -1.563680 -2.161409\n C 4.262301 -0.855281 -1.286630\n C 4.736810 -2.184116 -0.756112\n O 5.165854 -3.080483 -1.428283\n H 0.560564 -0.181006 1.176062\n H 0.116565 -0.416295 -0.516446\n H 0.500042 1.195852 0.091581\n H 2.904917 0.487655 0.491329\n H 0.927763 -1.574895 -1.973840\n H 2.352311 -2.599637 -2.187959\n H 2.164114 -1.157592 -3.165224\n H 4.736739 -0.065009 -0.696836\n H 4.574302 -0.767445 -2.330567\n H 4.626551 -2.301529 0.344674"
  },
  {
    "path": "test/qm7/3600.xyz",
    "content": "17\ncharge = 0\n C 0.675647 0.248489 0.870162\n C 2.146082 0.123216 0.688542\n C 3.067797 0.753698 1.420560\n C 4.493529 0.614043 1.222802\n C 5.428408 1.229330 1.952514\n C 6.893306 1.076891 1.732893\n O 7.532506 2.315162 1.472213\n H 0.220672 -0.723968 1.086019\n H 0.195665 0.618791 -0.041881\n H 0.428908 0.929531 1.686672\n H 2.484123 -0.539481 -0.107150\n H 2.746674 1.417745 2.221745\n H 4.809753 -0.051477 0.419708\n H 5.131177 1.903823 2.753777\n H 7.076890 0.355135 0.924902\n H 7.379236 0.690118 2.634005\n H 7.067228 2.732753 0.742028"
  },
  {
    "path": "test/qm7/3601.xyz",
    "content": "15\ncharge = 0\n C 0.728233 -0.105917 0.108891\n C 2.192104 0.128306 0.170588\n C 3.080943 -0.686811 0.749759\n C 4.493015 -0.414612 0.783102\n C 5.422665 -1.200048 1.350894\n C 6.829219 -0.825959 1.325868\n O 7.724578 -1.474594 1.811692\n H 0.383318 -0.142196 -0.929753\n H 0.182310 0.715012 0.585451\n H 0.446159 -1.038776 0.599229\n H 2.560454 1.040533 -0.296718\n H 2.738503 -1.604428 1.223548\n H 4.824111 0.507541 0.305244\n H 5.164780 -2.132500 1.844298\n H 7.040908 0.136937 0.809088"
  },
  {
    "path": "test/qm7/3602.xyz",
    "content": "17\ncharge = 0\n C 0.905326 1.771592 -1.363360\n C 2.384921 1.686394 -1.490213\n C 3.167309 0.938682 -0.709563\n C 4.620388 0.846917 -0.791278\n C 5.303159 0.043808 0.032255\n C 5.362049 1.676341 -1.804378\n O 5.035954 1.360210 -3.145346\n H 0.413325 1.458877 -2.290398\n H 0.586038 2.802651 -1.178109\n H 0.532608 1.146866 -0.549290\n H 2.838650 2.264630 -2.290740\n H 2.703749 0.335973 0.070268\n H 4.800505 -0.558952 0.781172\n H 6.384251 -0.025263 -0.013321\n H 6.440269 1.573079 -1.629542\n H 5.108976 2.733470 -1.682353\n H 5.120132 0.408633 -3.250603"
  },
  {
    "path": "test/qm7/3603.xyz",
    "content": "15\ncharge = 0\n C 0.843911 0.160189 0.274620\n C 2.272522 -0.138651 -0.007788\n C 3.303956 0.502024 0.541170\n C 4.726809 0.257135 0.306390\n C 5.262938 -0.660963 -0.504558\n C 5.663903 1.137302 1.063169\n O 6.863308 1.088732 1.003175\n H 0.330659 -0.720409 0.675026\n H 0.312495 0.437332 -0.641891\n H 0.737364 0.975219 0.992621\n H 2.461741 -0.942417 -0.717050\n H 3.085787 1.302655 1.247644\n H 4.662387 -1.343894 -1.093128\n H 6.341424 -0.732094 -0.582476\n H 5.164907 1.881461 1.721875"
  },
  {
    "path": "test/qm7/3604.xyz",
    "content": "19\ncharge = 0\n C 0.673884 -0.397471 -0.823198\n C 2.154369 -0.321461 -0.978987\n C 3.030747 -1.137441 -0.400143\n C 4.516381 -1.077287 -0.570299\n C 5.238005 -1.112777 0.771399\n C 4.979362 -2.235071 -1.455867\n O 4.415213 -2.195886 -2.743087\n H 0.278148 0.524713 -0.385830\n H 0.380699 -1.231524 -0.182757\n H 0.178843 -0.519039 -1.791811\n H 2.535003 0.484109 -1.606534\n H 2.657547 -1.943532 0.234817\n H 4.769433 -0.148960 -1.095459\n H 5.006434 -2.032942 1.316334\n H 4.941130 -0.271040 1.399926\n H 6.321622 -1.069302 0.635022\n H 4.753670 -3.188202 -0.951313\n H 6.063454 -2.185308 -1.589510\n H 3.470754 -2.036598 -2.632583"
  },
  {
    "path": "test/qm7/3605.xyz",
    "content": "19\ncharge = 0\n C 0.926468 -0.412895 -1.539860\n C 2.395057 -0.480071 -1.292535\n C 3.211243 0.567066 -1.295074\n C 4.699996 0.568316 -1.070270\n C 5.042570 1.471150 0.105584\n C 5.288919 -0.819048 -0.865610\n O 5.319807 1.189957 -2.202183\n H 0.364786 -0.787668 -0.678067\n H 0.641250 -1.037769 -2.392316\n H 0.600090 0.609150 -1.740845\n H 2.800084 -1.469788 -1.091928\n H 2.802382 1.557036 -1.497181\n H 4.630521 1.070016 1.033028\n H 4.636294 2.471409 -0.055387\n H 6.127155 1.554086 0.204666\n H 4.888907 -1.298740 0.030325\n H 6.371592 -0.734712 -0.758515\n H 5.080879 -1.466733 -1.721494\n H 5.039810 0.707638 -2.985838"
  },
  {
    "path": "test/qm7/3606.xyz",
    "content": "17\ncharge = 0\n C 0.704130 0.337361 0.446040\n C 2.170541 0.186467 0.658359\n C 3.092740 1.058682 0.267311\n C 4.569890 0.917358 0.495145\n C 5.390169 1.113735 -0.767778\n C 4.967640 1.887456 1.589244\n O 5.763478 2.776090 1.466921\n H 0.304049 -0.495864 -0.140171\n H 0.468489 1.267153 -0.074717\n H 0.167488 0.334149 1.400010\n H 2.495301 -0.719924 1.168619\n H 2.782001 1.967256 -0.248134\n H 4.746893 -0.081432 0.918883\n H 5.212667 2.103615 -1.192740\n H 5.124501 0.364458 -1.515229\n H 6.457770 1.038997 -0.555096\n H 4.437335 1.724035 2.552932"
  },
  {
    "path": "test/qm7/3607.xyz",
    "content": "15\ncharge = 0\n C 1.013941 0.014045 0.028299\n C 2.497590 -0.057007 0.043669\n C 3.274066 0.116687 -1.029608\n C 4.689247 0.055321 -1.005820\n C 5.894968 0.002807 -1.014126\n C 7.350900 -0.015731 -1.021690\n O 7.933797 0.975738 -0.199368\n H 0.574755 -0.925587 0.378944\n H 0.630122 0.221345 -0.972162\n H 0.653119 0.795543 0.705016\n H 2.975104 -0.262902 0.998468\n H 2.812087 0.324184 -1.993136\n H 7.703642 0.073260 -2.058850\n H 7.714087 -0.974465 -0.641440\n H 7.500356 1.810993 -0.394676"
  },
  {
    "path": "test/qm7/3608.xyz",
    "content": "13\ncharge = 0\n C 0.898326 0.116944 0.020546\n C 2.380032 0.063334 0.031211\n C 3.118040 -0.685871 -0.796797\n C 4.527456 -0.717557 -0.765626\n C 5.736359 -0.781063 -0.779916\n C 7.168183 -0.810904 -0.740568\n O 7.858650 -1.477957 -1.471693\n H 0.550782 1.140117 -0.155142\n H 0.494391 -0.182765 0.992915\n H 0.473766 -0.531170 -0.747283\n H 2.894456 0.678889 0.765075\n H 2.630612 -1.310896 -1.541643\n H 7.616528 -0.158710 0.033971"
  },
  {
    "path": "test/qm7/3609.xyz",
    "content": "19\ncharge = 0\n C 0.914598 -0.015886 -1.074607\n C 2.402801 -0.037635 -1.149407\n C 3.180254 -1.023828 -0.709721\n C 4.670627 -1.035906 -0.811441\n C 5.186363 -1.970640 -1.915273\n C 4.869463 -3.434268 -1.661659\n O 4.710513 -1.553643 -3.179296\n H 0.564666 0.831015 -0.475719\n H 0.522165 -0.932626 -0.630237\n H 0.469079 0.101191 -2.067516\n H 2.879117 0.841132 -1.584050\n H 2.704925 -1.897488 -0.265275\n H 5.113038 -1.343021 0.142696\n H 5.031294 -0.027344 -1.031888\n H 6.273390 -1.851758 -1.968050\n H 3.790073 -3.603926 -1.625647\n H 5.300736 -3.774239 -0.715991\n H 5.277455 -4.046360 -2.467648\n H 3.761962 -1.403780 -3.089179"
  },
  {
    "path": "test/qm7/3610.xyz",
    "content": "17\ncharge = 0\n C 0.793907 -1.402172 -0.327481\n C 2.280406 -1.303680 -0.327637\n C 3.012105 -0.821047 -1.325351\n C 4.507200 -0.728893 -1.327275\n C 5.073201 -1.605371 -2.434853\n C 5.329620 -3.044644 -2.084127\n O 5.277221 -1.162714 -3.537091\n H 0.467712 -2.437987 -0.189313\n H 0.368886 -1.032581 -1.262349\n H 0.361355 -0.826152 0.496700\n H 2.789370 -1.649599 0.571745\n H 2.517917 -0.469769 -2.229553\n H 4.900707 -1.039448 -0.355564\n H 4.824846 0.296628 -1.534159\n H 6.185543 -3.100413 -1.403778\n H 5.545544 -3.620691 -2.982065\n H 4.472258 -3.468158 -1.555061"
  },
  {
    "path": "test/qm7/3611.xyz",
    "content": "17\ncharge = 0\n C 0.818081 1.204758 0.065169\n C 2.305780 1.176523 -0.015640\n C 3.121217 0.862763 0.984037\n C 4.611266 0.832636 0.898846\n C 5.267517 1.809102 1.862373\n C 6.765285 1.776024 1.858873\n O 7.435990 1.044938 1.183021\n H 0.427022 2.196995 -0.181864\n H 0.467089 0.939490 1.064438\n H 0.370772 0.506469 -0.649488\n H 2.743725 1.430224 -0.980723\n H 2.686458 0.607029 1.951170\n H 4.935495 1.054098 -0.121199\n H 4.982816 -0.173561 1.122376\n H 4.946623 1.631376 2.898482\n H 4.963014 2.843449 1.653596\n H 7.247949 2.501689 2.550925"
  },
  {
    "path": "test/qm7/3612.xyz",
    "content": "19\ncharge = 0\n C 3.376443 0.652862 -1.987376\n C 2.849226 0.644463 -0.586287\n C 1.879153 1.466624 -0.197470\n C 3.458715 -0.355197 0.357893\n C 4.959242 -0.175181 0.592542\n C 5.306726 1.149791 1.243009\n O 6.697130 1.328427 1.416707\n H 2.835281 1.363854 -2.612527\n H 3.291798 -0.340547 -2.440971\n H 4.437786 0.918765 -2.014129\n H 1.429058 2.177469 -0.882173\n H 1.500430 1.453752 0.819023\n H 3.293032 -1.362423 -0.043876\n H 2.931888 -0.310303 1.316165\n H 5.511865 -0.261695 -0.347917\n H 5.312088 -0.992506 1.233621\n H 4.773645 1.244949 2.200923\n H 4.975698 1.979361 0.614243\n H 7.026705 0.612557 1.965909"
  },
  {
    "path": "test/qm7/3613.xyz",
    "content": "17\ncharge = 0\n C 3.640839 -0.863007 1.240443\n C 2.744361 -0.251826 0.209338\n C 1.419634 -0.428866 0.238713\n C 3.339698 0.555615 -0.848832\n C 4.641260 0.806778 -1.007607\n C 5.194568 1.645822 -2.108021\n O 5.947952 2.742419 -1.620833\n H 3.064465 -1.428686 1.972546\n H 4.210938 -0.095035 1.771470\n H 4.367410 -1.538190 0.778915\n H 0.942615 -1.022389 1.010048\n H 0.776329 0.016198 -0.512538\n H 2.639121 0.976824 -1.568722\n H 5.369909 0.410541 -0.304449\n H 4.383466 1.979863 -2.769486\n H 5.895419 1.065606 -2.716041\n H 5.385524 3.235732 -1.017246"
  },
  {
    "path": "test/qm7/3614.xyz",
    "content": "15\ncharge = 0\n C 0.925312 0.008176 -0.092473\n C 2.396850 0.265486 -0.174470\n C 2.934337 1.030780 -1.131496\n C 3.271392 -0.335075 0.817337\n C 2.894647 -1.122836 1.835239\n C 3.885597 -1.660062 2.761228\n O 3.631028 -2.374151 3.700075\n H 0.393996 0.518301 -0.895675\n H 0.519599 0.354500 0.862283\n H 0.710095 -1.061768 -0.163224\n H 2.323532 1.500555 -1.893722\n H 4.003417 1.206735 -1.175907\n H 4.332910 -0.114967 0.710560\n H 1.859317 -1.392638 2.015514\n H 4.934382 -1.360127 2.541821"
  },
  {
    "path": "test/qm7/3615.xyz",
    "content": "17\ncharge = 0\n C 2.597518 -0.296031 -1.520203\n C 2.308172 0.163636 -0.123058\n C 1.456771 1.157300 0.126531\n C 3.021492 -0.519625 0.977700\n C 2.413181 -0.862266 2.112427\n C 4.459493 -0.882637 0.754913\n O 5.184987 0.272561 0.376507\n H 1.969965 0.230122 -2.240140\n H 2.421507 -1.370722 -1.630310\n H 3.643655 -0.106640 -1.776360\n H 0.913196 1.645169 -0.675121\n H 1.298050 1.524587 1.133413\n H 1.352403 -0.694636 2.256227\n H 2.959081 -1.334652 2.921938\n H 4.516954 -1.647098 -0.034589\n H 4.863954 -1.325163 1.673253\n H 6.071330 0.004004 0.123982"
  },
  {
    "path": "test/qm7/3616.xyz",
    "content": "15\ncharge = 0\n C 1.100787 0.003189 -0.152541\n C 2.592080 0.036046 -0.002018\n C 3.198280 0.738198 0.953224\n C 3.376215 -0.766964 -0.965637\n C 4.276307 -1.681668 -0.601539\n C 3.163925 -0.520403 -2.420945\n O 3.678680 -1.154427 -3.304416\n H 0.615743 0.646045 0.582511\n H 0.724244 -1.016645 -0.027388\n H 0.787955 0.331124 -1.148525\n H 2.629432 1.314083 1.675071\n H 4.278760 0.766650 1.031581\n H 4.463190 -1.907029 0.441523\n H 4.833073 -2.221070 -1.359830\n H 2.497148 0.332871 -2.662371"
  },
  {
    "path": "test/qm7/3617.xyz",
    "content": "19\ncharge = 0\n C 3.038043 -0.715345 1.296264\n C 2.404635 -0.087507 0.091249\n C 1.261356 0.581751 0.193324\n C 3.140755 -0.283086 -1.231013\n C 2.883829 -1.695276 -1.756696\n C 2.759214 0.738956 -2.285515\n O 4.543553 -0.096025 -1.036656\n H 2.384780 -0.636905 2.165550\n H 3.983168 -0.221191 1.539765\n H 3.256666 -1.777139 1.139561\n H 0.752781 0.671530 1.147230\n H 0.790867 1.064746 -0.653613\n H 1.822849 -1.846740 -1.963790\n H 3.193817 -2.453132 -1.031641\n H 3.451469 -1.852021 -2.676682\n H 1.714329 0.638382 -2.580567\n H 3.381337 0.583467 -3.168275\n H 2.927645 1.751373 -1.916144\n H 4.878286 -0.825349 -0.507952"
  },
  {
    "path": "test/qm7/3618.xyz",
    "content": "15\ncharge = 0\n C 1.044885 -0.190619 0.260972\n C 2.517819 0.035355 0.081681\n C 3.179192 1.022869 0.690777\n C 3.189805 -0.869782 -0.790806\n C 3.720479 -1.661362 -1.530463\n C 4.378018 -2.577784 -2.452189\n O 5.582413 -2.073746 -2.989656\n H 0.620016 0.545036 0.944628\n H 0.854721 -1.191089 0.658246\n H 0.524626 -0.122965 -0.698061\n H 2.661229 1.713130 1.346373\n H 4.243233 1.162267 0.548052\n H 3.671433 -2.851955 -3.248506\n H 4.642384 -3.501350 -1.929543\n H 5.410548 -1.188396 -3.321694"
  },
  {
    "path": "test/qm7/3619.xyz",
    "content": "13\ncharge = 0\n C 0.955360 -0.085665 0.078975\n C 2.453657 -0.023843 0.036980\n C 3.137197 0.723679 -0.835669\n C 3.151041 -0.814589 0.990551\n C 3.683501 -1.508764 1.825700\n C 4.385018 -2.308584 2.789429\n O 3.848848 -3.010022 3.610825\n H 0.519636 0.553602 -0.689197\n H 0.585252 0.233424 1.056307\n H 0.609012 -1.110430 -0.075497\n H 2.620543 1.332389 -1.568752\n H 4.219596 0.742495 -0.834947\n H 5.487837 -2.236901 2.727185"
  },
  {
    "path": "test/qm7/3620.xyz",
    "content": "17\ncharge = 0\n C 4.247833 1.902796 1.121206\n C 3.405348 1.071272 0.208068\n C 2.448945 1.588396 -0.557955\n C 3.705943 -0.406853 0.193798\n C 5.027251 -0.667203 -0.515622\n C 4.956980 -0.872389 -2.002972\n O 6.070080 -0.684551 0.089285\n H 4.019858 2.963948 1.016580\n H 5.312669 1.747308 0.927354\n H 4.079995 1.613259 2.163772\n H 2.240438 2.652584 -0.556029\n H 1.836576 0.966930 -1.202504\n H 2.898879 -0.943884 -0.309321\n H 3.806849 -0.779477 1.216604\n H 4.459063 -1.824612 -2.211721\n H 5.957945 -0.886259 -2.430166\n H 4.354357 -0.088164 -2.467867"
  },
  {
    "path": "test/qm7/3621.xyz",
    "content": "17\ncharge = 0\n C 1.476687 1.150924 0.860825\n C 2.951191 0.913938 0.752079\n C 3.831731 1.726607 1.328998\n C 3.324872 -0.297847 -0.050224\n C 4.802771 -0.581714 -0.190331\n C 5.117832 -1.802249 -1.000494\n O 4.303946 -2.521285 -1.512284\n H 1.252729 2.039962 1.451147\n H 0.978415 0.293452 1.325047\n H 1.028436 1.272720 -0.130775\n H 3.503500 2.589325 1.898045\n H 4.901674 1.571301 1.261294\n H 2.879919 -0.210202 -1.048753\n H 2.830588 -1.174731 0.385069\n H 5.288517 -0.713706 0.786065\n H 5.338144 0.256627 -0.656465\n H 6.204157 -2.017633 -1.108153"
  },
  {
    "path": "test/qm7/3622.xyz",
    "content": "17\ncharge = 0\n C 1.009061 -0.093030 0.027711\n C 2.501563 -0.039065 -0.099226\n C 3.059140 0.078731 -1.442606\n C 2.349033 0.099754 -2.570874\n C 3.269176 -0.105440 1.001605\n C 4.755734 -0.061536 1.102584\n O 5.187807 0.968136 1.977441\n H 0.600132 -0.960451 -0.499190\n H 0.543703 0.795107 -0.409853\n H 0.708599 -0.158561 1.073418\n H 4.138374 0.157306 -1.521505\n H 1.268358 0.018592 -2.578365\n H 2.836763 0.196315 -3.533322\n H 2.769537 -0.181431 1.965544\n H 5.236887 0.031411 0.123425\n H 5.122793 -0.989900 1.551427\n H 4.800140 1.792172 1.669996"
  },
  {
    "path": "test/qm7/3623.xyz",
    "content": "15\ncharge = 0\n C 1.292269 -0.093751 -0.000956\n C 2.783679 -0.216465 -0.004982\n C 3.508296 1.056572 -0.052762\n C 4.526482 1.335887 -0.861381\n C 3.380209 -1.422645 0.034011\n C 4.811926 -1.662935 0.190966\n O 5.311878 -2.761067 0.102138\n H 0.944729 0.426211 -0.898725\n H 0.964362 0.506226 0.854317\n H 0.807011 -1.067997 0.052542\n H 3.113493 1.845565 0.585626\n H 4.906406 0.608131 -1.569706\n H 4.992430 2.314312 -0.857297\n H 2.770814 -2.321825 0.007664\n H 5.430715 -0.780010 0.440045"
  },
  {
    "path": "test/qm7/3624.xyz",
    "content": "17\ncharge = 0\n C 1.210542 -0.384087 0.117374\n C 2.485878 0.446231 0.086234\n C 2.642410 1.166552 -1.222299\n C 3.691981 1.072751 -2.026600\n C 2.487210 1.503727 1.192896\n C 3.835491 1.933519 1.698893\n O 1.460931 1.971836 1.616602\n H 1.213559 -1.115912 -0.692318\n H 0.335734 0.258062 0.008204\n H 1.113331 -0.914281 1.067078\n H 3.364094 -0.193191 0.229331\n H 1.806699 1.807503 -1.498144\n H 4.540084 0.439622 -1.783536\n H 3.737817 1.618458 -2.961878\n H 4.517115 2.123450 0.866502\n H 4.268974 1.120652 2.290572\n H 3.740051 2.819819 2.323590"
  },
  {
    "path": "test/qm7/3625.xyz",
    "content": "21\ncharge = 0\n C 3.859189 -2.396295 -0.722528\n C 3.469093 -0.989313 -1.155444\n C 2.088439 -0.991767 -1.796991\n C 3.518101 0.008133 0.001198\n C 4.894067 0.218439 0.615235\n C 4.927825 1.328906 1.650115\n O 4.145133 1.056498 2.795316\n H 3.801555 -3.092356 -1.563245\n H 3.181907 -2.761440 0.056698\n H 4.876063 -2.440232 -0.327473\n H 4.192521 -0.653251 -1.910846\n H 1.328571 -1.319595 -1.080025\n H 2.048928 -1.670661 -2.652637\n H 1.807591 0.005387 -2.146351\n H 2.813385 -0.331703 0.772643\n H 3.141445 0.974982 -0.358393\n H 5.610356 0.470120 -0.177014\n H 5.250176 -0.702637 1.086125\n H 4.620550 2.278814 1.187372\n H 5.947601 1.464021 2.017965\n H 3.222413 1.030951 2.531602"
  },
  {
    "path": "test/qm7/3626.xyz",
    "content": "19\ncharge = 0\n C 0.704972 0.056851 0.352479\n C 2.076836 -0.121091 -0.223040\n C 2.108885 -0.306009 -1.708502\n C 3.157725 -0.084408 0.562344\n C 4.589325 -0.256611 0.169380\n C 5.118823 -1.624042 0.591406\n O 4.426904 -2.678011 -0.036366\n H 0.209492 0.928079 -0.089808\n H 0.732402 0.191851 1.434609\n H 0.069338 -0.806577 0.128426\n H 1.472103 -1.147048 -2.002127\n H 3.107835 -0.492038 -2.098471\n H 1.701174 0.578393 -2.210261\n H 2.988245 0.056969 1.629594\n H 5.198405 0.514137 0.655907\n H 4.728765 -0.143248 -0.907745\n H 5.066874 -1.718012 1.686563\n H 6.167243 -1.727571 0.302059\n H 3.486274 -2.509824 0.089942"
  },
  {
    "path": "test/qm7/3627.xyz",
    "content": "19\ncharge = 0\n C 1.009231 -0.052696 0.895513\n C 2.025813 0.307224 -0.144603\n C 1.974522 1.755887 -0.529144\n C 2.901841 -0.553269 -0.684124\n C 3.015668 -2.005704 -0.326718\n C 3.884690 -0.108931 -1.744104\n O 3.282214 0.258882 -2.976785\n H 1.017469 -1.101824 1.182539\n H 0.001586 0.193074 0.543062\n H 1.170220 0.543748 1.800411\n H 0.980463 2.010868 -0.912462\n H 2.697349 2.027932 -1.294550\n H 2.133620 2.385917 0.353282\n H 2.267986 -2.344958 0.387107\n H 4.002004 -2.218746 0.100605\n H 2.930464 -2.632518 -1.221697\n H 4.613587 -0.912308 -1.913501\n H 4.450661 0.767486 -1.416704\n H 2.532902 -0.325076 -3.119806"
  },
  {
    "path": "test/qm7/3628.xyz",
    "content": "17\ncharge = 0\n C 0.917704 -0.187319 0.074847\n C 2.405164 -0.026791 0.057764\n C 3.060526 -0.864864 1.115020\n C 3.058004 0.777774 -0.809832\n C 2.416925 1.619710 -1.869853\n C 4.523278 0.901117 -0.786067\n O 5.138807 1.611598 -1.547730\n H 0.656277 -1.240658 -0.073131\n H 0.395302 0.400539 -0.674468\n H 0.525902 0.087836 1.060011\n H 2.665608 -0.588644 2.098256\n H 4.142888 -0.794582 1.157402\n H 2.796224 -1.916771 0.964532\n H 1.333933 1.535008 -1.894574\n H 2.810109 1.347884 -2.852591\n H 2.680929 2.670111 -1.724217\n H 5.073810 0.311530 -0.032159"
  },
  {
    "path": "test/qm7/3629.xyz",
    "content": "17\ncharge = 0\n C 0.862547 -0.128517 0.030842\n C 2.337665 0.063564 -0.144948\n C 2.688191 0.829368 -1.379012\n C 3.172401 -0.443909 0.775805\n C 4.642997 -0.440791 0.912245\n C 5.561725 0.214776 -0.087050\n O 5.120435 -0.997344 1.881345\n H 0.352724 0.839731 0.077015\n H 0.626242 -0.688613 0.935028\n H 0.440005 -0.659493 -0.828858\n H 2.287344 0.312487 -2.257391\n H 3.750440 0.983645 -1.530035\n H 2.198469 1.808619 -1.354119\n H 2.724348 -0.974650 1.611705\n H 5.357112 1.285029 -0.168075\n H 5.443196 -0.225347 -1.080065\n H 6.586371 0.069356 0.250698"
  },
  {
    "path": "test/qm7/3630.xyz",
    "content": "17\ncharge = 0\n C 0.838395 -0.245852 -0.076941\n C 2.274397 0.172530 -0.005940\n C 2.517627 1.614740 -0.318866\n C 3.223320 -0.712947 0.306588\n C 4.696354 -0.475338 0.441250\n C 5.081881 -0.459882 1.899317\n O 5.818806 -1.247953 2.422885\n H 0.227135 0.341083 0.616899\n H 0.710435 -1.302042 0.162723\n H 0.430905 -0.067355 -1.077825\n H 1.995536 2.253685 0.401150\n H 2.110350 1.863674 -1.304323\n H 3.570782 1.892063 -0.307462\n H 2.909181 -1.732256 0.520040\n H 4.983111 0.489764 0.012620\n H 5.271817 -1.260664 -0.054457\n H 4.600767 0.349560 2.491832"
  },
  {
    "path": "test/qm7/3631.xyz",
    "content": "17\ncharge = 0\n C 1.000659 0.153468 -0.097386\n C 2.520586 0.100885 0.016504\n C 3.137696 1.489092 -0.090369\n C 2.988039 -0.579572 1.279123\n C 2.240871 -1.256527 2.140979\n C 3.027673 -0.793495 -1.109989\n O 3.892578 -0.508436 -1.888164\n H 0.574202 0.686787 0.755073\n H 0.559443 -0.846134 -0.126210\n H 0.705811 0.676924 -1.009533\n H 2.784363 2.123303 0.725418\n H 2.869917 1.957031 -1.039642\n H 4.226614 1.438146 -0.046432\n H 4.059074 -0.502993 1.457823\n H 1.169601 -1.370447 2.019649\n H 2.683383 -1.716405 3.016920\n H 2.520499 -1.783106 -1.151853"
  },
  {
    "path": "test/qm7/3632.xyz",
    "content": "21\ncharge = 0\n C 0.904719 -0.084062 -0.027905\n C 2.424531 0.069469 0.004583\n C 2.870954 0.817136 -1.251151\n C 2.810747 0.874680 1.244873\n C 3.038723 -1.338748 0.048147\n C 4.554303 -1.428543 0.058339\n O 5.006824 -2.769040 0.044351\n H 0.414355 0.893157 -0.057734\n H 0.542929 -0.613414 0.858363\n H 0.584911 -0.647418 -0.909093\n H 2.359817 1.781112 -1.323866\n H 2.636038 0.245773 -2.153864\n H 3.945198 1.016315 -1.248571\n H 2.305588 1.844604 1.243471\n H 3.885370 1.065421 1.291157\n H 2.521226 0.350500 2.160549\n H 2.676585 -1.911958 -0.812902\n H 2.656450 -1.850313 0.942734\n H 4.971496 -0.891180 0.920362\n H 4.974123 -0.974229 -0.841390\n H 4.640500 -3.215942 0.811849"
  },
  {
    "path": "test/qm7/3633.xyz",
    "content": "19\ncharge = 0\n C 0.958956 -0.041027 -0.045342\n C 2.480741 0.039476 0.056729\n C 2.959194 1.412997 -0.412039\n C 2.903689 -0.166200 1.508899\n C 3.119248 -1.087701 -0.783421\n C 2.793328 -1.039207 -2.245227\n O 2.169861 -1.882963 -2.831565\n H 0.492222 0.726984 0.577306\n H 0.592407 -1.015026 0.289449\n H 0.613722 0.106199 -1.072143\n H 2.568098 2.192801 0.246830\n H 2.621439 1.644230 -1.424930\n H 4.050859 1.480312 -0.394807\n H 2.460246 0.600304 2.150424\n H 3.990397 -0.106419 1.615984\n H 2.581083 -1.142756 1.879775\n H 2.805000 -2.062176 -0.401133\n H 4.210593 -1.013931 -0.687182\n H 3.175728 -0.152298 -2.795988"
  },
  {
    "path": "test/qm7/3634.xyz",
    "content": "19\ncharge = 0\n C 0.844529 -0.053767 0.007624\n C 2.370201 -0.025180 -0.043630\n C 2.928418 -1.423655 -0.298421\n C 2.845976 0.930331 -1.091949\n C 3.610326 1.996554 -0.883279\n C 4.062822 2.926489 -1.957981\n O 3.635905 4.259163 -1.733442\n H 0.493747 -0.747276 0.776402\n H 0.430458 -0.383113 -0.950428\n H 0.435820 0.934859 0.227370\n H 2.743518 0.324568 0.925910\n H 2.592995 -1.804253 -1.268089\n H 2.587987 -2.123717 0.469004\n H 4.020354 -1.420542 -0.299539\n H 2.533016 0.704588 -2.113682\n H 3.928368 2.245672 0.128337\n H 3.724009 2.558592 -2.936397\n H 5.155269 2.977619 -1.987123\n H 2.683092 4.239658 -1.608496"
  },
  {
    "path": "test/qm7/3635.xyz",
    "content": "17\ncharge = 0\n C 0.852088 0.099596 -0.136844\n C 2.366270 0.115393 0.067593\n C 2.943053 1.493828 -0.251873\n C 2.701756 -0.272208 1.467461\n C 3.426010 -1.326919 1.844447\n C 3.680599 -1.591940 3.258862\n O 4.323696 -2.521381 3.679085\n H 0.603742 0.377829 -1.163878\n H 0.361915 0.814644 0.530438\n H 0.432719 -0.888803 0.060792\n H 2.818305 -0.618317 -0.608666\n H 2.522111 2.255021 0.411619\n H 2.703417 1.777895 -1.279379\n H 4.028616 1.508883 -0.137048\n H 2.307852 0.382678 2.247900\n H 3.851030 -2.023284 1.126890\n H 3.225632 -0.852496 3.955321"
  },
  {
    "path": "test/qm7/3636.xyz",
    "content": "19\ncharge = 0\n C 0.925005 0.281090 0.854548\n C 2.099056 -0.116212 -0.025281\n C 3.403445 -0.066117 0.774364\n C 1.935480 -1.457303 -0.698192\n C 1.040075 -2.372667 -0.337655\n C 2.849263 -1.731648 -1.861961\n O 2.677234 -0.802911 -2.918531\n H 1.063755 1.296177 1.233885\n H 0.832325 -0.380040 1.721106\n H -0.018835 0.251455 0.305345\n H 2.185375 0.620100 -0.834003\n H 3.379134 -0.791186 1.592687\n H 3.547147 0.927360 1.206310\n H 4.275519 -0.283765 0.155125\n H 0.348021 -2.221039 0.482224\n H 0.976655 -3.322841 -0.858224\n H 2.698446 -2.760520 -2.211639\n H 3.897544 -1.637136 -1.566214\n H 1.760645 -0.854386 -3.204004"
  },
  {
    "path": "test/qm7/3637.xyz",
    "content": "17\ncharge = 0\n C 0.882669 0.239348 -0.131542\n C 2.379400 0.076893 0.075124\n C 3.074046 1.438932 0.144617\n C 2.732787 -0.747387 1.281197\n C 1.926757 -1.030509 2.305504\n C 4.096639 -1.314765 1.348966\n O 4.930004 -1.208803 0.485871\n H 0.688928 0.774901 -1.063502\n H 0.426809 0.820191 0.675739\n H 0.373352 -0.725834 -0.185154\n H 2.800224 -0.454074 -0.786947\n H 2.698631 2.017558 0.993395\n H 2.878304 2.009134 -0.766603\n H 4.153934 1.329189 0.248775\n H 0.898143 -0.694649 2.354374\n H 2.288703 -1.625447 3.138596\n H 4.310062 -1.881980 2.280810"
  },
  {
    "path": "test/qm7/3638.xyz",
    "content": "21\ncharge = 0\n C 3.130816 -1.283275 -1.650631\n C 2.738643 -0.471660 -0.420597\n C 1.240087 -0.197912 -0.419638\n C 3.207676 -1.092032 0.907464\n C 2.656010 -2.483524 1.184089\n C 4.728782 -1.082172 1.016269\n O 5.200394 -1.429795 2.302361\n H 2.834370 -0.757537 -2.561832\n H 2.633972 -2.256905 -1.661913\n H 4.207882 -1.455164 -1.708148\n H 3.244204 0.500780 -0.496717\n H 0.662089 -1.125861 -0.403252\n H 0.946109 0.351731 -1.317558\n H 0.942740 0.396794 0.448536\n H 2.839095 -0.421582 1.699831\n H 2.973338 -3.195560 0.417512\n H 1.564886 -2.490425 1.220708\n H 3.028059 -2.850244 2.142103\n H 5.113317 -0.096551 0.714780\n H 5.165804 -1.822179 0.340579\n H 4.862307 -0.784325 2.928664"
  },
  {
    "path": "test/qm7/3639.xyz",
    "content": "21\ncharge = 0\n C 3.922477 -0.938162 -0.802820\n C 2.881290 -0.035150 -0.154952\n C 3.298982 0.318369 1.267121\n C 2.531754 1.208242 -0.996154\n C 2.057756 0.814472 -2.390452\n C 3.679349 2.205987 -1.095165\n O 1.440894 1.811091 -0.297173\n H 4.105450 -1.808013 -0.167349\n H 4.879911 -0.423630 -0.926093\n H 3.607817 -1.308089 -1.780170\n H 1.939357 -0.594311 -0.092526\n H 4.294727 0.770241 1.291649\n H 3.340476 -0.584909 1.881009\n H 2.593927 1.011309 1.726511\n H 1.662700 1.692622 -2.910783\n H 1.260441 0.070353 -2.327405\n H 2.867013 0.411553 -3.002054\n H 3.376038 3.065569 -1.701266\n H 3.961685 2.572712 -0.107685\n H 4.559196 1.767588 -1.571213\n H 1.177361 2.598486 -0.781129"
  },
  {
    "path": "test/qm7/3640.xyz",
    "content": "19\ncharge = 0\n C 0.893384 0.235265 -0.308468\n C 2.339015 0.114968 0.157285\n C 2.913982 1.477152 0.518748\n C 2.506189 -0.902669 1.305283\n C 1.693559 -0.627084 2.556191\n C 2.267267 -2.291090 0.773889\n O 1.544093 -3.113495 1.264692\n H 0.828975 0.873909 -1.192588\n H 0.262408 0.681402 0.464234\n H 0.463947 -0.736352 -0.567441\n H 2.927799 -0.274752 -0.684443\n H 2.354086 1.944295 1.333070\n H 2.866735 2.153751 -0.338126\n H 3.959423 1.401762 0.829276\n H 3.578367 -0.895303 1.560756\n H 0.623051 -0.691527 2.355565\n H 1.912983 0.362422 2.960357\n H 1.917199 -1.367305 3.325425\n H 2.836847 -2.527259 -0.154905"
  },
  {
    "path": "test/qm7/3641.xyz",
    "content": "17\ncharge = 0\n C 1.002349 0.045387 0.112916\n C 2.531173 0.045504 0.098193\n C 3.100012 -0.765402 1.263034\n C 3.040213 -0.450608 -1.176277\n C 3.440469 -0.884047 -2.225921\n C 3.970052 -1.393410 -3.485089\n O 4.944131 -2.404582 -3.321602\n H 0.634714 0.459662 1.054824\n H 0.619420 -0.972631 0.012153\n H 0.599654 0.641677 -0.707303\n H 2.871618 1.082854 0.209222\n H 2.783184 -1.808416 1.193471\n H 2.743373 -0.360154 2.212982\n H 4.190935 -0.741958 1.265792\n H 4.368306 -0.553990 -4.072481\n H 3.165475 -1.841858 -4.073742\n H 5.581132 -2.095427 -2.671950"
  },
  {
    "path": "test/qm7/3642.xyz",
    "content": "15\ncharge = 0\n C 0.969305 0.038120 0.082215\n C 2.498328 0.046565 0.068671\n C 3.081181 -1.234557 0.667753\n C 3.013536 0.275405 -1.272476\n C 3.458446 0.445843 -2.381400\n C 3.932452 0.679927 -3.717740\n O 5.022454 0.361038 -4.121003\n H 0.606181 -0.079060 1.105475\n H 0.585700 -0.792634 -0.513949\n H 0.564149 0.965593 -0.324773\n H 2.841602 0.894119 0.676805\n H 2.767332 -2.105388 0.088370\n H 2.727793 -1.359605 1.693529\n H 4.171388 -1.206464 0.675717\n H 3.205044 1.190799 -4.378103"
  },
  {
    "path": "test/qm7/3643.xyz",
    "content": "21\ncharge = 0\n C 2.361057 1.070450 -0.728203\n C 3.730130 0.560978 -0.298298\n C 4.311424 1.447347 0.794587\n C 3.637949 -0.901031 0.132554\n C 4.968230 -1.593135 0.396997\n C 4.777231 -3.026960 0.855549\n O 5.823732 -1.529769 -0.734395\n H 2.414524 2.106101 -1.073779\n H 1.652084 1.036797 0.105777\n H 1.945568 0.467402 -1.540246\n H 4.402264 0.605788 -1.162804\n H 3.696988 1.402867 1.700270\n H 4.345522 2.490426 0.470001\n H 5.328864 1.155583 1.062355\n H 3.108981 -1.471871 -0.644148\n H 3.017099 -0.974173 1.034951\n H 5.512581 -1.048231 1.174266\n H 4.232743 -3.605008 0.100795\n H 4.203761 -3.071843 1.784742\n H 5.744131 -3.505423 1.021130\n H 5.407228 -2.023215 -1.447683"
  },
  {
    "path": "test/qm7/3644.xyz",
    "content": "19\ncharge = 0\n C 0.749279 -0.311598 -0.155781\n C 2.200136 -0.063460 -0.545857\n C 2.410674 -0.281389 -2.037544\n C 2.648733 1.332945 -0.141014\n C 2.800751 1.558899 1.346873\n C 2.932803 2.993455 1.787634\n O 2.829436 0.649321 2.138926\n H 0.441233 -1.325368 -0.423527\n H 0.082716 0.383997 -0.677260\n H 0.600950 -0.191254 0.918684\n H 2.823611 -0.775234 0.005465\n H 1.817715 0.426283 -2.626297\n H 2.107868 -1.289117 -2.332541\n H 3.459346 -0.151497 -2.318759\n H 1.974559 2.096853 -0.549735\n H 3.631775 1.559768 -0.577860\n H 3.624407 3.543197 1.144294\n H 3.261840 3.039196 2.824352\n H 1.958296 3.484223 1.699446"
  },
  {
    "path": "test/qm7/3645.xyz",
    "content": "19\ncharge = 0\n C 0.996028 0.153380 0.179043\n C 2.505682 -0.034588 0.118855\n C 2.874810 -1.480527 0.424177\n C 3.040867 0.431738 -1.233252\n C 4.552388 0.438569 -1.343000\n C 5.084451 1.015010 -2.619810\n O 4.412539 1.441729 -3.518486\n H 0.598768 -0.135947 1.155243\n H 0.499266 -0.462998 -0.577057\n H 0.715568 1.193622 -0.004646\n H 2.955722 0.601317 0.893959\n H 2.473172 -2.151041 -0.342764\n H 2.461325 -1.794199 1.385939\n H 3.955606 -1.632888 0.468655\n H 2.673740 1.441919 -1.438379\n H 2.623997 -0.198247 -2.027179\n H 4.982888 -0.567746 -1.254735\n H 5.013865 1.008164 -0.523049\n H 6.194919 1.027116 -2.695303"
  },
  {
    "path": "test/qm7/3646.xyz",
    "content": "15\ncharge = 0\n C 0.737890 -0.042543 -0.250712\n C 2.171233 0.220516 0.193904\n C 3.130191 -0.639433 -0.484258\n C 3.902057 -1.352082 -1.065683\n C 2.550438 1.707482 0.069351\n C 3.992192 2.063993 0.286763\n O 1.708504 2.533180 -0.164666\n H 0.472394 -1.084300 -0.068779\n H 0.624802 0.165415 -1.315063\n H 0.052810 0.606335 0.293961\n H 2.254463 0.011990 1.272088\n H 4.585490 -1.986784 -1.578547\n H 4.569005 1.765494 -0.592706\n H 4.412199 1.518808 1.135101\n H 4.085452 3.138219 0.434846"
  },
  {
    "path": "test/qm7/3647.xyz",
    "content": "17\ncharge = 0\n C 0.747389 -0.325914 0.093265\n C 2.264073 -0.163539 0.154946\n C 2.709154 1.245761 0.534926\n C 2.405578 2.253405 -0.522496\n C 1.632767 3.319598 -0.368744\n C 2.843680 -1.208710 1.071560\n O 3.603189 -0.999163 1.976296\n H 0.320377 0.364973 -0.634749\n H 0.296062 -0.109649 1.065389\n H 0.464139 -1.341597 -0.193919\n H 2.664810 -0.413695 -0.840738\n H 3.787150 1.222840 0.727293\n H 2.235883 1.533705 1.478551\n H 2.870717 2.079253 -1.492669\n H 1.149746 3.536279 0.579279\n H 1.461546 4.018732 -1.179096\n H 2.505561 -2.246670 0.849886"
  },
  {
    "path": "test/qm7/3648.xyz",
    "content": "15\ncharge = 0\n C 0.975489 0.365324 0.101567\n C 2.472582 0.109341 -0.048511\n C 2.812350 -0.857491 -1.181645\n C 2.276160 -2.189574 -0.964395\n C 1.830023 -3.286866 -0.767758\n C 3.193961 1.419489 -0.216085\n O 3.936648 1.691629 -1.118308\n H 0.453316 -0.569408 0.309296\n H 0.560141 0.790856 -0.815803\n H 0.771805 1.058913 0.920801\n H 2.837577 -0.308593 0.900960\n H 3.898271 -0.910930 -1.299777\n H 2.430295 -0.455251 -2.125797\n H 1.440615 -4.263633 -0.603801\n H 2.981367 2.162574 0.584866"
  },
  {
    "path": "test/qm7/3649.xyz",
    "content": "17\ncharge = 0\n C 0.954727 -0.065111 0.083329\n C 2.405458 -0.026440 0.055838\n C 3.607933 0.000620 0.038783\n C 5.063416 0.046366 0.009252\n C 5.638375 0.497810 -1.335245\n C 5.333728 -0.468954 -2.463090\n O 5.900902 -0.067749 -3.693258\n H 0.532716 0.336472 -0.841495\n H 0.561009 0.526009 0.914107\n H 0.590943 -1.089264 0.199112\n H 5.460479 -0.944441 0.260729\n H 5.414299 0.721034 0.796820\n H 6.723237 0.605135 -1.245171\n H 5.234462 1.486112 -1.582786\n H 4.248796 -0.609525 -2.551808\n H 5.769367 -1.447542 -2.241527\n H 5.488153 0.757746 -3.959100"
  },
  {
    "path": "test/qm7/3650.xyz",
    "content": "15\ncharge = 0\n C 1.028160 0.024824 0.079042\n C 2.475624 -0.021072 0.042092\n C 3.679877 -0.066541 0.002048\n C 5.095770 -0.091884 -0.010541\n C 5.842071 -0.784797 -0.875986\n C 7.331259 -0.786246 -0.855612\n O 7.864589 -2.090306 -0.714590\n H 0.677167 0.819574 0.741861\n H 0.615985 -0.921082 0.440935\n H 0.616354 0.208831 -0.916719\n H 5.595261 0.512363 0.745891\n H 5.363444 -1.400899 -1.632632\n H 7.696067 -0.115193 -0.065711\n H 7.725093 -0.416826 -1.807397\n H 7.475607 -2.481817 0.072498"
  },
  {
    "path": "test/qm7/3651.xyz",
    "content": "13\ncharge = 0\n C 1.037694 -0.033097 0.058902\n C 2.483105 0.024062 0.061412\n C 3.688072 0.085376 0.066510\n C 5.095694 0.116895 0.064633\n C 5.850682 1.207664 0.271515\n C 7.305380 1.102434 0.242837\n O 8.061886 2.025559 0.417151\n H 0.638931 0.247435 1.037438\n H 0.682393 -1.038313 -0.178746\n H 0.624755 0.659270 -0.679448\n H 5.601836 -0.830343 -0.121628\n H 5.416607 2.182778 0.462760\n H 7.690355 0.077871 0.042364"
  },
  {
    "path": "test/qm7/3652.xyz",
    "content": "15\ncharge = 0\n C 0.949668 -0.150212 -0.034729\n C 2.396556 -0.075707 0.003326\n C 3.598422 0.022536 0.041568\n C 5.023082 0.040161 0.065811\n C 5.727691 1.170701 0.134084\n C 5.675180 -1.320078 0.018283\n O 5.246124 -2.095215 -1.076089\n H 0.579704 -0.055499 -1.059147\n H 0.504035 0.652576 0.557958\n H 0.593197 -1.102470 0.365452\n H 5.244669 2.138008 0.193924\n H 6.811353 1.146034 0.134876\n H 5.475260 -1.840451 0.966796\n H 6.755576 -1.203706 -0.080862\n H 4.282872 -2.092469 -1.072740"
  },
  {
    "path": "test/qm7/3653.xyz",
    "content": "13\ncharge = 0\n C 1.019128 0.011666 0.052997\n C 2.465360 0.052646 0.093811\n C 3.668422 0.085241 0.126219\n C 5.086683 0.085780 0.121659\n C 5.844620 0.821225 0.946134\n C 5.794799 -0.782505 -0.857728\n O 5.264159 -1.497604 -1.660491\n H 0.604207 1.011304 -0.099491\n H 0.613820 -0.380688 0.989290\n H 0.673015 -0.628643 -0.761657\n H 5.414280 1.480230 1.689005\n H 6.926184 0.767029 0.881123\n H 6.901414 -0.713000 -0.783361"
  },
  {
    "path": "test/qm7/3654.xyz",
    "content": "17\ncharge = 0\n C 0.902202 -0.064636 0.066147\n C 2.353268 -0.059591 0.040915\n C 3.556020 -0.051422 0.010724\n C 5.013808 -0.040192 0.010045\n C 5.574966 1.379840 -0.001526\n C 5.538367 -0.842688 1.207831\n O 6.943529 -0.950838 1.220051\n H 0.495349 -0.557594 -0.820463\n H 0.506606 0.953821 0.094426\n H 0.526323 -0.593892 0.945399\n H 5.353879 -0.555379 -0.900224\n H 5.218818 1.934721 0.869576\n H 5.259586 1.916391 -0.897520\n H 6.665082 1.350600 0.030409\n H 5.059424 -1.829211 1.222489\n H 5.263121 -0.328231 2.131815\n H 7.211162 -1.526179 0.499004"
  },
  {
    "path": "test/qm7/3655.xyz",
    "content": "17\ncharge = 0\n C 1.275427 -0.281265 0.605489\n C 2.672438 -0.161894 0.234110\n C 3.832242 -0.080512 -0.069385\n C 5.239735 0.062746 -0.450155\n C 5.911838 1.111840 0.435002\n C 5.340668 0.450093 -1.925155\n O 5.850689 -1.209320 -0.241351\n H 1.022298 0.407151 1.415643\n H 1.052458 -1.295646 0.945519\n H 0.621662 -0.060438 -0.241958\n H 5.857255 0.805879 1.480043\n H 5.428727 2.084407 0.326564\n H 6.963905 1.218045 0.151948\n H 4.837363 1.399290 -2.116864\n H 4.883462 -0.322417 -2.543938\n H 6.392163 0.555669 -2.210545\n H 6.776481 -1.123507 -0.488975"
  },
  {
    "path": "test/qm7/3656.xyz",
    "content": "15\ncharge = 0\n C 1.039672 0.088609 0.057834\n C 2.489903 0.073852 0.036397\n C 3.692409 0.045793 0.019511\n C 5.148011 0.058793 0.013432\n C 5.721885 0.115432 -1.408416\n C 5.640713 1.273822 0.781216\n O 6.475360 1.235465 1.638227\n H 0.667253 0.640854 0.924084\n H 0.641155 -0.927507 0.111378\n H 0.637749 0.561005 -0.841749\n H 5.536424 -0.823165 0.531740\n H 5.406682 1.029125 -1.917131\n H 5.362758 -0.734457 -1.989673\n H 6.812702 0.087176 -1.378195\n H 5.173522 2.232322 0.467047"
  },
  {
    "path": "test/qm7/3657.xyz",
    "content": "13\ncharge = 0\n C 1.015814 -0.055205 0.079523\n C 2.461305 -0.056750 0.077515\n C 3.669509 -0.055485 0.077322\n C 5.032120 -0.054966 0.075923\n C 6.241298 -0.048060 0.082273\n C 7.695590 -0.061591 0.046329\n O 8.240877 0.610766 -1.068802\n H 0.626727 0.328791 -0.867293\n H 0.626644 0.574584 0.883900\n H 0.623438 -1.065832 0.220156\n H 8.042125 -1.104109 0.092504\n H 8.091244 0.445620 0.930671\n H 7.803299 0.280937 -1.858522"
  },
  {
    "path": "test/qm7/3658.xyz",
    "content": "11\ncharge = 0\n C 1.044375 0.049264 -0.077161\n C 2.487384 0.040643 -0.094150\n C 3.696256 0.030677 -0.111188\n C 5.052983 0.020032 -0.129915\n C 6.265145 0.002658 -0.161589\n C 7.699550 0.016528 -0.134183\n O 8.400236 -0.443202 -1.000922\n H 0.659148 -0.936803 0.196204\n H 0.646972 0.305501 -1.062714\n H 0.665203 0.775460 0.646259\n H 8.133037 0.493051 0.765961"
  },
  {
    "path": "test/qm7/3659.xyz",
    "content": "17\ncharge = 0\n C 0.950563 -0.060736 0.110382\n C 2.400847 -0.018283 0.104309\n C 3.602524 0.010511 0.091764\n C 5.054627 0.049031 0.064026\n C 5.658251 -0.174917 -1.327055\n C 7.168647 -0.032788 -1.293700\n O 5.268343 -1.415685 -1.875413\n H 0.571781 -0.562328 -0.783804\n H 0.525697 0.945991 0.135598\n H 0.576555 -0.603732 0.982195\n H 5.459545 -0.710918 0.746423\n H 5.404602 1.014397 0.446985\n H 5.236369 0.570663 -2.007271\n H 7.610822 -0.758303 -0.602376\n H 7.468879 0.966106 -0.967389\n H 7.583251 -0.212081 -2.286735\n H 5.572487 -2.115639 -1.289748"
  },
  {
    "path": "test/qm7/3660.xyz",
    "content": "15\ncharge = 0\n C 1.063592 0.165071 0.095337\n C 2.511328 0.076388 0.061690\n C 3.710971 -0.001160 0.036734\n C 5.157938 -0.104628 -0.005411\n C 5.851997 0.610340 -1.166163\n C 5.200562 1.845168 -1.712175\n O 6.900201 0.188456 -1.580480\n H 0.606941 -0.800436 -0.135899\n H 0.697875 0.891467 -0.634908\n H 0.711751 0.475995 1.082145\n H 5.484454 -1.147089 -0.029719\n H 5.587355 0.330051 0.907786\n H 4.931287 2.528018 -0.901908\n H 4.264237 1.571606 -2.206033\n H 5.868022 2.332655 -2.419895"
  },
  {
    "path": "test/qm7/3661.xyz",
    "content": "15\ncharge = 0\n C 0.914326 -0.028050 0.076182\n C 2.365736 -0.027748 0.078167\n C 3.568248 -0.028943 0.090460\n C 5.022377 -0.027912 0.087803\n C 5.602338 0.165853 -1.306848\n C 7.099226 0.171445 -1.342343\n O 7.807863 0.038521 -0.382347\n H 0.522226 -0.251802 1.071533\n H 0.521416 -0.778646 -0.614291\n H 0.520476 0.945276 -0.227196\n H 5.398701 -0.965545 0.508005\n H 5.397928 0.760221 0.747456\n H 5.255387 1.105503 -1.754747\n H 5.256181 -0.616679 -1.993687\n H 7.540481 0.311815 -2.353638"
  },
  {
    "path": "test/qm7/3662.xyz",
    "content": "19\ncharge = 0\n C 2.748182 1.576066 0.026343\n C 3.573003 0.340681 -0.318797\n C 3.272980 -0.821413 0.569211\n C 4.156008 -1.457137 1.334289\n C 3.838011 -2.591995 2.251286\n C 3.897776 -2.157765 3.712587\n O 2.943697 -1.167139 4.011358\n H 2.955345 2.394240 -0.666969\n H 2.970488 1.926300 1.037316\n H 1.677302 1.361386 -0.022141\n H 4.640665 0.574668 -0.266974\n H 3.365835 0.057705 -1.358279\n H 2.238444 -1.167684 0.572705\n H 5.190580 -1.111416 1.333514\n H 4.550874 -3.411267 2.102258\n H 2.837305 -2.979805 2.038560\n H 4.914188 -1.810785 3.953091\n H 3.678350 -3.006482 4.364611\n H 2.994148 -0.504849 3.312800"
  },
  {
    "path": "test/qm7/3663.xyz",
    "content": "19\ncharge = 0\n C 1.384184 -1.359051 -0.480498\n C 2.715404 -1.053124 0.198901\n C 3.315538 0.221922 -0.296682\n C 4.523410 0.443066 -0.817519\n C 4.935887 1.803960 -1.286570\n C 5.577721 -0.611184 -0.955343\n O 5.994393 -0.671968 -2.311492\n H 0.932451 -2.266933 -0.073915\n H 1.518543 -1.497376 -1.555701\n H 0.673319 -0.540473 -0.338641\n H 3.397639 -1.894773 0.062397\n H 2.547891 -0.969610 1.280386\n H 2.650953 1.083434 -0.223536\n H 5.817430 2.155919 -0.738530\n H 4.134104 2.530864 -1.149886\n H 5.213007 1.779689 -2.343147\n H 5.211046 -1.585918 -0.619539\n H 6.427651 -0.336693 -0.310868\n H 6.783237 -1.216151 -2.360225"
  },
  {
    "path": "test/qm7/3664.xyz",
    "content": "17\ncharge = 0\n C 2.360160 0.634477 -1.310665\n C 3.153389 0.441544 -0.020636\n C 3.439913 -0.992047 0.251576\n C 4.624355 -1.587128 0.448294\n C 5.969269 -0.943218 0.452845\n C 4.588938 -3.038155 0.690196\n O 5.562115 -3.723038 0.885658\n H 2.121598 1.688547 -1.465619\n H 1.419508 0.078780 -1.282233\n H 2.927591 0.284133 -2.175499\n H 2.565721 0.838618 0.816960\n H 4.075125 1.025153 -0.055296\n H 2.561870 -1.639115 0.284564\n H 5.928228 0.115381 0.201482\n H 6.630542 -1.450445 -0.253643\n H 6.436310 -1.050750 1.435411\n H 3.570049 -3.483557 0.680916"
  },
  {
    "path": "test/qm7/3665.xyz",
    "content": "19\ncharge = 0\n C 2.369636 0.196397 1.381065\n C 3.146222 -0.202674 0.130831\n C 3.236341 0.902723 -0.868986\n C 4.368612 1.426262 -1.325042\n C 4.510557 2.549022 -2.308614\n C 3.208295 3.153109 -2.794634\n O 5.372666 3.548588 -1.772876\n H 2.287798 -0.640823 2.077877\n H 1.356070 0.520074 1.129319\n H 2.861958 1.022283 1.899906\n H 2.649760 -1.064128 -0.333025\n H 4.153215 -0.533088 0.402366\n H 2.285421 1.290630 -1.231812\n H 5.318209 1.038578 -0.957805\n H 5.062080 2.169852 -3.177628\n H 2.621674 3.549752 -1.960700\n H 2.597518 2.416796 -3.322113\n H 3.425767 3.974350 -3.478846\n H 4.999891 3.827996 -0.931083"
  },
  {
    "path": "test/qm7/3666.xyz",
    "content": "17\ncharge = 0\n C 1.877873 -0.431754 -1.310613\n C 2.754721 -0.198433 -0.082932\n C 3.031424 1.243275 0.147045\n C 4.237336 1.806652 0.212881\n C 4.395687 3.262253 0.442133\n C 5.802146 3.808714 0.492614\n O 3.445547 4.000683 0.584949\n H 1.654336 -1.493644 -1.431235\n H 2.375114 -0.083708 -2.218483\n H 0.929315 0.103710 -1.224170\n H 3.693551 -0.752038 -0.173785\n H 2.236487 -0.595299 0.799329\n H 2.172683 1.903988 0.263833\n H 5.136013 1.206655 0.099801\n H 6.566799 3.045156 0.350205\n H 5.954952 4.298630 1.456773\n H 5.909017 4.576161 -0.277144"
  },
  {
    "path": "test/qm7/3667.xyz",
    "content": "17\ncharge = 0\n C 1.753370 0.460300 -1.244667\n C 2.627576 0.208893 -0.020289\n C 2.981508 -1.230735 0.147064\n C 4.216667 -1.718605 0.174765\n C 4.563175 -3.168553 0.314760\n C 5.115535 -3.703694 -0.983438\n O 6.225162 -4.133357 -1.130857\n H 1.480457 1.515025 -1.321659\n H 0.828227 -0.120069 -1.194581\n H 2.274147 0.176362 -2.161967\n H 2.091195 0.550351 0.873583\n H 3.542487 0.805512 -0.082230\n H 2.143664 -1.921165 0.252077\n H 5.058239 -1.036082 0.068025\n H 3.659704 -3.741382 0.553351\n H 5.308052 -3.335623 1.096694\n H 4.404834 -3.654875 -1.837850"
  },
  {
    "path": "test/qm7/3668.xyz",
    "content": "19\ncharge = 0\n C 3.102924 1.396970 -0.033428\n C 2.619616 -0.046150 0.074005\n C 2.956651 -0.698293 1.384915\n C 1.998574 -1.138619 2.198360\n C 4.425797 -0.810957 1.702335\n C 4.788967 -1.847630 2.747985\n O 4.469563 -3.161362 2.348650\n H 2.816544 1.828242 -0.995003\n H 4.189887 1.466724 0.047213\n H 2.667418 2.014065 0.756335\n H 3.072670 -0.632440 -0.735392\n H 1.537680 -0.083402 -0.078094\n H 0.952030 -1.032251 1.934607\n H 2.210572 -1.599465 3.157295\n H 4.799638 0.168151 2.027736\n H 4.965813 -1.045079 0.776945\n H 4.317614 -1.600677 3.710250\n H 5.868893 -1.835044 2.911486\n H 3.544949 -3.162755 2.080290"
  },
  {
    "path": "test/qm7/3669.xyz",
    "content": "19\ncharge = 0\n C 0.887639 0.009020 -0.603505\n C 2.363639 0.009362 -0.252253\n C 2.716139 -0.482620 1.124330\n C 1.811674 -0.746917 2.060766\n C 4.193906 -0.699723 1.375333\n C 5.029592 0.542070 1.089568\n O 4.475572 -1.194196 2.665862\n H 0.740936 0.346115 -1.631755\n H 0.319830 0.679183 0.046006\n H 0.456240 -0.990530 -0.512531\n H 2.761747 1.023174 -0.379785\n H 2.912088 -0.602052 -0.981342\n H 0.752449 -0.606306 1.885865\n H 2.103307 -1.142859 3.025307\n H 4.524620 -1.498562 0.698779\n H 4.957876 0.855645 0.046862\n H 4.700025 1.377094 1.716511\n H 6.076768 0.331564 1.312439\n H 4.255581 -0.504872 3.300263"
  },
  {
    "path": "test/qm7/3670.xyz",
    "content": "17\ncharge = 0\n C 2.598842 0.100823 -1.470434\n C 2.452689 0.073690 0.048451\n C 2.866058 1.361171 0.696607\n C 1.987293 2.238002 1.182907\n C 4.335702 1.620750 0.782562\n C 4.829062 2.934882 1.332930\n O 5.120604 0.773085 0.417811\n H 2.292128 -0.854501 -1.902083\n H 3.635593 0.281421 -1.757320\n H 1.977210 0.884916 -1.909858\n H 3.071081 -0.733832 0.449292\n H 1.414774 -0.139338 0.317559\n H 0.920763 2.042743 1.142941\n H 2.291603 3.172301 1.638360\n H 4.515386 3.064809 2.371582\n H 4.429553 3.775704 0.761312\n H 5.916028 2.944085 1.283269"
  },
  {
    "path": "test/qm7/3671.xyz",
    "content": "17\ncharge = 0\n C 2.306147 -1.343158 0.411958\n C 2.415258 0.109008 -0.045169\n C 2.850983 0.250453 -1.475568\n C 2.024624 0.656712 -2.435093\n C 4.299714 -0.048910 -1.767718\n C 5.142154 1.129146 -1.344052\n O 5.908167 1.126498 -0.421427\n H 1.984049 -1.393800 1.454219\n H 3.263044 -1.864703 0.340613\n H 1.579972 -1.888629 -0.194969\n H 3.126879 0.633211 0.603669\n H 1.448725 0.603721 0.081174\n H 0.993098 0.911993 -2.217222\n H 2.344826 0.739947 -3.468118\n H 4.438801 -0.195709 -2.843017\n H 4.651297 -0.934033 -1.233902\n H 4.979752 2.048460 -1.948179"
  },
  {
    "path": "test/qm7/3672.xyz",
    "content": "17\ncharge = 0\n C 1.970427 -1.405644 0.563347\n C 2.421446 -0.028851 0.084773\n C 2.937902 0.837314 1.196758\n C 1.930594 1.426098 2.092247\n O 0.739047 1.284526 1.946623\n C 4.248653 1.070512 1.367443\n C 4.943176 1.875476 2.409522\n H 1.592053 -1.999224 -0.272013\n H 1.171685 -1.317595 1.301202\n H 2.799602 -1.953274 1.018481\n H 1.573716 0.477029 -0.386202\n H 3.200823 -0.135955 -0.674775\n H 2.311358 2.035924 2.932974\n H 4.919444 0.610758 0.641603\n H 4.280768 2.325041 3.145778\n H 5.521625 2.676554 1.937946\n H 5.666990 1.248900 2.940594"
  },
  {
    "path": "test/qm7/3673.xyz",
    "content": "17\ncharge = 0\n C 2.909134 1.342667 -0.374921\n C 2.833456 -0.175314 -0.376277\n C 3.159073 -0.796417 0.977200\n C 2.841314 -2.263736 1.034524\n C 2.160374 -2.859591 2.003479\n C 4.625101 -0.668538 1.349294\n O 5.505233 -0.372101 0.590707\n H 2.650712 1.745411 -1.356481\n H 3.914442 1.689408 -0.129222\n H 2.212959 1.772338 0.351298\n H 3.526070 -0.580179 -1.119922\n H 1.829638 -0.497727 -0.668458\n H 2.594042 -0.298037 1.776574\n H 3.234095 -2.856164 0.210142\n H 1.754543 -2.300204 2.840776\n H 1.975308 -3.927379 1.989630\n H 4.846998 -0.918136 2.409438"
  },
  {
    "path": "test/qm7/3674.xyz",
    "content": "21\ncharge = 0\n C 3.109909 0.593065 -1.099228\n C 2.459209 -0.469450 -0.229108\n C 3.024633 -0.572974 1.188853\n C 2.242880 -1.599277 2.000871\n C 4.533315 -0.836692 1.239312\n C 5.004397 -2.117974 0.575043\n O 6.390852 -2.334980 0.752439\n H 2.595504 0.683728 -2.058626\n H 4.156451 0.362972 -1.313699\n H 3.080258 1.573308 -0.614236\n H 2.528009 -1.444868 -0.724416\n H 1.387363 -0.257185 -0.147400\n H 2.871595 0.405108 1.664683\n H 2.295129 -2.594185 1.550397\n H 1.186423 -1.325131 2.059937\n H 2.626373 -1.675641 3.021684\n H 4.853993 -0.864016 2.286198\n H 5.063658 0.007205 0.780135\n H 4.749054 -2.117257 -0.493732\n H 4.516616 -2.987276 1.021218\n H 6.859480 -1.571573 0.405376"
  },
  {
    "path": "test/qm7/3675.xyz",
    "content": "19\ncharge = 0\n C 2.093160 -1.449850 0.706065\n C 2.793469 -0.281170 0.018479\n C 3.016600 -0.486553 -1.454596\n C 1.772630 -0.601684 -2.281666\n C 4.258844 -0.568041 -1.939268\n C 4.683998 -0.758516 -3.355245\n O 5.563298 0.269014 -3.786373\n H 1.979981 -1.256657 1.775160\n H 2.668650 -2.371467 0.588985\n H 1.095297 -1.623392 0.297260\n H 3.755664 -0.097408 0.503781\n H 2.189952 0.624632 0.161140\n H 1.065293 0.190308 -2.015225\n H 1.262472 -1.551531 -2.093947\n H 1.965037 -0.541019 -3.351944\n H 5.086835 -0.466164 -1.239163\n H 3.823963 -0.843895 -4.029322\n H 5.259085 -1.684518 -3.453451\n H 5.141882 1.109911 -3.589062"
  },
  {
    "path": "test/qm7/3676.xyz",
    "content": "17\ncharge = 0\n C 2.361162 1.328559 -0.103990\n C 2.796531 -0.048387 0.393429\n C 3.098560 -0.091937 1.862964\n C 1.934662 0.160681 2.766932\n C 4.350883 -0.344110 2.278965\n C 4.806279 -0.412014 3.661986\n O 5.954492 -0.631360 3.972170\n H 2.192077 1.305411 -1.182293\n H 3.129488 2.077706 0.100550\n H 1.433006 1.658822 0.366363\n H 3.677607 -0.375708 -0.163312\n H 1.998599 -0.770846 0.180562\n H 1.563660 1.181068 2.633336\n H 2.161151 0.022903 3.821250\n H 1.108548 -0.507006 2.502603\n H 5.132603 -0.518179 1.544311\n H 4.045481 -0.250504 4.451174"
  },
  {
    "path": "test/qm7/3677.xyz",
    "content": "21\ncharge = 0\n C 2.914685 -0.266783 -1.240633\n C 2.512768 0.029113 0.196735\n C 3.040861 -0.930433 1.275252\n C 2.583817 -0.418776 2.638479\n C 2.507823 -2.343315 1.056022\n C 4.571576 -0.999770 1.251697\n O 5.215409 0.243799 1.431240\n H 2.474816 0.468305 -1.918507\n H 2.575272 -1.252186 -1.567100\n H 3.997904 -0.231255 -1.387847\n H 1.419326 0.038105 0.266963\n H 2.825227 1.047129 0.458511\n H 1.495097 -0.320090 2.673709\n H 3.024558 0.556779 2.853817\n H 2.884551 -1.106380 3.434108\n H 1.414463 -2.352317 1.076046\n H 2.858306 -3.016229 1.843988\n H 2.829923 -2.760646 0.098817\n H 4.908521 -1.482518 0.324026\n H 4.908948 -1.630540 2.079270\n H 5.067562 0.778300 0.647427"
  },
  {
    "path": "test/qm7/3678.xyz",
    "content": "19\ncharge = 0\n C 2.935299 -0.172882 -1.447008\n C 2.593413 0.069320 0.014242\n C 3.061273 1.418820 0.589435\n C 2.534091 2.606036 -0.198680\n C 2.620695 1.502240 2.054428\n C 4.573395 1.405211 0.598185\n O 5.290687 2.209710 0.072177\n H 2.630689 -1.177091 -1.749424\n H 4.009173 -0.084252 -1.633222\n H 2.428232 0.535216 -2.104978\n H 3.023806 -0.732051 0.627171\n H 1.509212 0.005991 0.158290\n H 1.441633 2.583738 -0.233991\n H 2.916149 2.613154 -1.219764\n H 2.843515 3.543780 0.266312\n H 1.531211 1.443431 2.118035\n H 2.936843 2.443268 2.510903\n H 3.034150 0.679535 2.644921\n H 5.008246 0.548945 1.166378"
  },
  {
    "path": "test/qm7/3679.xyz",
    "content": "21\ncharge = 0\n C 3.138485 -0.941180 -0.771392\n C 2.673510 -0.357048 0.552933\n C 3.164295 1.061192 0.843523\n C 2.448949 1.621165 2.067306\n C 4.693066 1.122286 0.977878\n C 5.239528 2.534049 1.090283\n O 5.166761 0.308127 2.039977\n H 2.671447 -1.912014 -0.952423\n H 4.219277 -1.095824 -0.795946\n H 2.875040 -0.287764 -1.608878\n H 2.990349 -1.008093 1.374351\n H 1.578199 -0.346621 0.572110\n H 2.907245 1.691004 -0.019664\n H 2.651136 1.014212 2.955912\n H 1.367085 1.607429 1.916734\n H 2.734430 2.652322 2.285600\n H 5.124412 0.667573 0.081476\n H 4.906164 3.023052 2.010466\n H 4.914837 3.151320 0.248668\n H 6.330718 2.511167 1.100134\n H 4.925636 0.729318 2.869762"
  },
  {
    "path": "test/qm7/3680.xyz",
    "content": "19\ncharge = 0\n C 3.503364 0.246677 -1.208696\n C 2.681136 -0.667025 -0.315888\n C 3.148692 -0.684582 1.133801\n C 2.186924 -1.474657 2.024315\n C 4.529119 -1.310248 1.276369\n C 5.427700 -0.731179 2.335445\n O 4.876507 -2.238303 0.587968\n H 3.118515 0.248427 -2.230747\n H 4.545885 -0.077389 -1.252587\n H 3.483793 1.279109 -0.846841\n H 2.716947 -1.690608 -0.699576\n H 1.630925 -0.356852 -0.334490\n H 3.201801 0.344159 1.512184\n H 2.107188 -2.505558 1.671677\n H 1.191738 -1.025335 1.997395\n H 2.515319 -1.497686 3.066461\n H 4.885093 -0.573426 3.271035\n H 5.773234 0.252907 2.001715\n H 6.288430 -1.377232 2.499740"
  },
  {
    "path": "test/qm7/3681.xyz",
    "content": "19\ncharge = 0\n C 3.041486 1.069207 0.637664\n C 2.565749 0.045131 -0.379662\n C 3.099503 -1.370790 -0.162380\n C 2.477155 -2.344868 -1.155847\n C 4.637868 -1.427574 -0.174639\n C 5.249989 -0.904151 -1.438578\n O 6.001700 0.032464 -1.493176\n H 2.543621 2.028968 0.483864\n H 4.116651 1.245344 0.564148\n H 2.821474 0.742980 1.658576\n H 2.835139 0.380650 -1.389096\n H 1.471383 -0.002157 -0.364114\n H 2.797932 -1.686598 0.844401\n H 2.688639 -2.061358 -2.190202\n H 1.390554 -2.364813 -1.042525\n H 2.846880 -3.362567 -1.005421\n H 4.947065 -2.475401 -0.069170\n H 5.059562 -0.866348 0.660844\n H 4.971170 -1.442917 -2.370267"
  },
  {
    "path": "test/qm7/3682.xyz",
    "content": "21\ncharge = 0\n C 2.961158 -0.105981 1.309581\n C 2.821822 0.497683 -0.078414\n C 3.382584 -0.362287 -1.210698\n C 2.981916 0.219028 -2.567879\n C 3.395459 -0.608353 -3.775133\n C 4.890214 -0.562883 -1.087378\n O 5.631592 0.640418 -1.143709\n H 2.466216 0.518504 2.056866\n H 4.006396 -0.201233 1.611593\n H 2.507280 -1.100486 1.357993\n H 3.316888 1.474003 -0.104576\n H 1.761757 0.684257 -0.283115\n H 2.937304 -1.365635 -1.134247\n H 3.381141 1.237664 -2.658375\n H 1.893750 0.340690 -2.575034\n H 4.481023 -0.669507 -3.888025\n H 2.999083 -0.178245 -4.697687\n H 3.018275 -1.632148 -3.698855\n H 5.238021 -1.269494 -1.851999\n H 5.128280 -1.007959 -0.119372\n H 5.528329 1.020465 -2.019447"
  },
  {
    "path": "test/qm7/3683.xyz",
    "content": "19\ncharge = 0\n C 2.862590 -1.206507 -0.839617\n C 3.081389 -0.114899 0.194794\n C 3.377109 1.260387 -0.409065\n C 3.436001 2.344100 0.670568\n C 3.577861 3.753460 0.120051\n C 4.696682 1.209169 -1.127872\n O 4.873574 1.409963 -2.297482\n H 2.640919 -2.162043 -0.359663\n H 3.742507 -1.349469 -1.472033\n H 2.025712 -0.961009 -1.498425\n H 3.903648 -0.393002 0.865743\n H 2.194823 -0.021398 0.830291\n H 2.609838 1.514106 -1.148512\n H 4.266359 2.122146 1.352379\n H 2.525287 2.270136 1.273666\n H 4.495506 3.872127 -0.461746\n H 3.600023 4.488744 0.927151\n H 2.741705 4.003976 -0.537783\n H 5.558178 0.956292 -0.463053"
  },
  {
    "path": "test/qm7/3684.xyz",
    "content": "17\ncharge = 0\n C 1.080593 0.267608 0.122827\n C 2.543707 -0.114582 -0.086843\n C 3.006633 -1.136592 0.840048\n C 3.370184 -1.974120 1.623932\n C 3.810428 -3.016590 2.535807\n C 3.780684 -4.402500 1.892426\n O 4.164030 -5.416154 2.792288\n H 0.780243 1.036477 -0.592278\n H 0.921246 0.654553 1.130727\n H 0.430332 -0.598626 -0.010643\n H 3.176793 0.773340 0.017194\n H 2.689543 -0.470923 -1.112332\n H 3.177874 -3.032649 3.429240\n H 4.830009 -2.798742 2.877703\n H 4.406257 -4.402916 0.990888\n H 2.760981 -4.638111 1.582699\n H 5.094163 -5.303071 3.003217"
  },
  {
    "path": "test/qm7/3685.xyz",
    "content": "17\ncharge = 0\n C 1.022158 -0.082647 -0.016672\n C 2.545876 -0.043761 0.071607\n C 3.034296 0.089638 1.436091\n C 3.408349 0.194487 2.575027\n C 3.906934 0.333692 3.933086\n C 5.367322 0.782731 3.971909\n O 5.863608 0.868385 5.287352\n H 0.702238 -0.182476 -1.056075\n H 0.586183 0.831067 0.390883\n H 0.622243 -0.926250 0.548493\n H 2.929709 0.788653 -0.528079\n H 2.965075 -0.954000 -0.370613\n H 3.291081 1.059937 4.478182\n H 3.819746 -0.616313 4.470210\n H 5.474295 1.734021 3.435526\n H 5.988176 0.046550 3.458270\n H 5.413910 1.586985 5.738801"
  },
  {
    "path": "test/qm7/3686.xyz",
    "content": "15\ncharge = 0\n C 1.077268 -0.007441 -0.411921\n C 2.482186 0.150701 0.162691\n C 3.046884 -1.086027 0.668935\n C 3.522552 -2.110231 1.091791\n C 4.082502 -3.347431 1.596256\n C 3.199483 -4.557018 1.470487\n O 5.187950 -3.388787 2.083239\n H 0.707002 0.952870 -0.775466\n H 0.385703 -0.376608 0.347017\n H 1.074292 -0.713376 -1.243891\n H 2.479034 0.884877 0.975898\n H 3.160533 0.551565 -0.598540\n H 2.259896 -4.388065 2.003127\n H 3.710492 -5.428570 1.876455\n H 2.945123 -4.723648 0.420423"
  },
  {
    "path": "test/qm7/3687.xyz",
    "content": "15\ncharge = 0\n C 0.954330 -0.037008 -0.018878\n C 2.466416 0.090422 0.149299\n C 2.951377 1.447790 -0.047163\n C 3.335151 2.573227 -0.228718\n C 3.811416 3.934506 -0.392450\n C 3.951248 4.661227 0.931249\n O 4.834253 5.431577 1.174098\n H 0.639769 -1.070970 0.136584\n H 0.648067 0.268450 -1.020697\n H 0.429061 0.593355 0.700557\n H 2.976499 -0.571455 -0.558693\n H 2.760039 -0.250617 1.147720\n H 3.093256 4.513451 -0.990392\n H 4.770632 3.978732 -0.914373\n H 3.155287 4.436812 1.671657"
  },
  {
    "path": "test/qm7/3688.xyz",
    "content": "19\ncharge = 0\n C 1.352027 0.202269 -0.912956\n C 2.820301 0.137619 -0.529524\n C 3.034361 0.103091 0.981928\n C 4.470118 -0.018793 1.365967\n C 5.146302 0.840717 2.120617\n C 6.587254 0.690169 2.474033\n O 7.367862 1.789819 2.037834\n H 1.222775 0.227594 -1.997242\n H 0.875164 1.096056 -0.501004\n H 0.806773 -0.666228 -0.532981\n H 3.353288 0.999322 -0.945037\n H 3.280601 -0.750060 -0.978063\n H 2.478436 -0.751015 1.391443\n H 2.604372 1.000798 1.438586\n H 4.995639 -0.895363 0.983601\n H 4.649878 1.729851 2.507263\n H 6.972534 -0.257011 2.071575\n H 6.716175 0.661497 3.560084\n H 7.205441 1.903875 1.097387"
  },
  {
    "path": "test/qm7/3689.xyz",
    "content": "17\ncharge = 0\n C 1.320108 -0.185352 0.547476\n C 2.814710 -0.119017 0.286670\n C 3.188928 1.002117 -0.683198\n C 4.654168 1.103913 -0.905326\n C 5.281372 1.003803 -2.078651\n C 6.736203 1.113465 -2.158940\n O 7.376498 1.035715 -3.177799\n H 1.074049 -0.994440 1.238262\n H 0.764768 -0.358735 -0.378199\n H 0.953082 0.748044 0.983083\n H 3.166444 -1.073029 -0.118767\n H 3.350210 0.028285 1.230958\n H 2.830067 1.953482 -0.267873\n H 2.674021 0.860119 -1.638120\n H 5.266158 1.264302 -0.016140\n H 4.745296 0.840762 -3.009422\n H 7.240038 1.279976 -1.180524"
  },
  {
    "path": "test/qm7/3690.xyz",
    "content": "19\ncharge = 0\n C 1.355859 0.337172 0.027931\n C 2.725665 0.315082 0.685930\n C 3.837311 0.036534 -0.308839\n C 5.233831 -0.023964 0.234633\n C 5.564498 0.224000 1.498838\n C 6.293772 -0.408698 -0.759926\n O 6.102138 -1.710704 -1.286009\n H 0.566278 0.537598 0.755554\n H 1.132131 -0.620411 -0.450372\n H 1.300023 1.110402 -0.743508\n H 2.742354 -0.445952 1.473663\n H 2.907495 1.274227 1.182629\n H 3.818248 0.800505 -1.099362\n H 3.639121 -0.906526 -0.832894\n H 4.832608 0.500412 2.248496\n H 6.598189 0.165019 1.823870\n H 7.286235 -0.309363 -0.302748\n H 6.258780 0.258675 -1.626729\n H 6.121475 -2.326689 -0.548170"
  },
  {
    "path": "test/qm7/3691.xyz",
    "content": "17\ncharge = 0\n C 1.017251 0.037261 -0.081379\n C 2.481884 0.180304 0.293289\n C 3.400757 -0.568348 -0.672902\n C 4.844706 -0.466621 -0.300697\n C 5.738112 0.317279 -0.905764\n C 5.335085 -1.292217 0.822150\n O 4.661020 -2.077713 1.438205\n H 0.374796 0.583691 0.612604\n H 0.708473 -1.011457 -0.064497\n H 0.824786 0.423050 -1.086790\n H 2.644732 -0.199779 1.305479\n H 2.763485 1.238702 0.305079\n H 3.257195 -0.184495 -1.687464\n H 3.115093 -1.625478 -0.677213\n H 5.477784 0.944980 -1.750899\n H 6.769141 0.347952 -0.566344\n H 6.409411 -1.146312 1.066263"
  },
  {
    "path": "test/qm7/3692.xyz",
    "content": "21\ncharge = 0\n C 1.279185 -0.597725 1.768290\n C 2.579796 -0.396638 1.008518\n C 3.785967 -0.945582 1.756124\n C 5.111236 -0.845733 1.005325\n C 5.536095 0.591466 0.743388\n C 6.191985 -1.599898 1.770668\n O 7.438765 -1.642511 1.108401\n H 0.425694 -0.197743 1.216043\n H 1.309047 -0.097105 2.740265\n H 1.088632 -1.658990 1.951771\n H 2.719700 0.670000 0.807584\n H 2.512161 -0.884756 0.028898\n H 3.594714 -1.998079 2.001901\n H 3.882289 -0.423694 2.717760\n H 4.985492 -1.354214 0.036352\n H 5.580262 1.153570 1.682288\n H 4.842328 1.107103 0.076861\n H 6.528496 0.623469 0.290643\n H 5.838414 -2.615502 1.999908\n H 6.382890 -1.100654 2.725979\n H 7.323054 -2.121475 0.283723"
  },
  {
    "path": "test/qm7/3693.xyz",
    "content": "21\ncharge = 0\n C 3.084824 -3.244772 -2.493974\n C 4.295529 -2.742697 -1.723999\n C 4.412315 -1.226937 -1.767012\n C 5.682081 -0.638091 -1.154905\n C 5.660234 0.879068 -1.293419\n C 5.852884 -1.030840 0.307403\n O 6.760984 -1.168633 -1.924742\n H 3.006342 -4.333574 -2.450143\n H 3.142536 -2.958260 -3.547811\n H 2.156335 -2.829202 -2.091012\n H 5.208193 -3.180444 -2.137333\n H 4.227493 -3.084825 -0.686283\n H 3.547720 -0.774547 -1.267769\n H 4.375475 -0.897882 -2.811891\n H 4.827254 1.317040 -0.737794\n H 5.564401 1.161125 -2.343950\n H 6.585540 1.315796 -0.904370\n H 4.999153 -0.706244 0.907763\n H 6.749091 -0.560861 0.724897\n H 5.959814 -2.111390 0.409435\n H 7.581990 -0.818830 -1.567790"
  },
  {
    "path": "test/qm7/3694.xyz",
    "content": "19\ncharge = 0\n C 0.935067 0.247248 0.036535\n C 2.451820 0.262273 0.115639\n C 3.087089 -0.953758 -0.541419\n C 4.613768 -0.974104 -0.470425\n C 5.181968 -2.278313 -1.026179\n C 5.178090 0.166754 -1.272243\n O 5.929478 1.007998 -0.863735\n H 0.501210 1.125773 0.518800\n H 0.522334 -0.638712 0.527500\n H 0.593404 0.236491 -1.002297\n H 2.768067 0.309172 1.163643\n H 2.834840 1.176739 -0.351347\n H 2.776846 -1.009238 -1.593591\n H 2.706918 -1.866996 -0.069474\n H 4.941750 -0.836242 0.564491\n H 4.921818 -2.402285 -2.081806\n H 4.771238 -3.131468 -0.481702\n H 6.269941 -2.310170 -0.939264\n H 4.847576 0.175739 -2.339017"
  },
  {
    "path": "test/qm7/3696.xyz",
    "content": "15\ncharge = 0\n C 0.979544 -0.086162 -0.010076\n C 2.497233 -0.095075 -0.016010\n C 3.065236 0.556421 -1.281698\n C 4.514011 0.554126 -1.308954\n C 5.719981 0.519963 -1.319264\n C 7.157089 0.539166 -1.302386\n O 7.856542 -0.299022 -1.812632\n H 0.589158 -0.553584 0.895813\n H 0.575927 -0.633308 -0.866242\n H 0.587776 0.933702 -0.052979\n H 2.871215 -1.120119 0.052138\n H 2.883339 0.435009 0.858881\n H 2.706242 1.589120 -1.355474\n H 2.690403 0.029521 -2.166133\n H 7.596855 1.405282 -0.770794"
  },
  {
    "path": "test/qm7/3697.xyz",
    "content": "21\ncharge = 0\n C 0.885664 -0.465649 0.018568\n C 2.402778 -0.548147 0.024147\n C 2.955869 -1.405883 -1.102989\n C 4.473018 -1.485159 -1.111679\n C 5.036664 -2.401091 -2.189111\n C 6.552358 -2.360428 -2.240953\n O 4.569066 -3.733211 -2.038980\n H 0.512619 0.149517 0.840764\n H 0.437552 -1.458503 0.115600\n H 0.518228 -0.030366 -0.915083\n H 2.744439 -0.951986 0.984647\n H 2.825631 0.461250 -0.044760\n H 2.611054 -1.005961 -2.064996\n H 2.544814 -2.418149 -1.032902\n H 4.832780 -1.837280 -0.133943\n H 4.896588 -0.482463 -1.244742\n H 4.638350 -2.086150 -3.160316\n H 6.979062 -2.667314 -1.279598\n H 6.914358 -1.352286 -2.457342\n H 6.925865 -3.036427 -3.012137\n H 4.930624 -4.080803 -1.217978"
  },
  {
    "path": "test/qm7/3698.xyz",
    "content": "19\ncharge = 0\n C 0.729313 -0.126607 -0.720470\n C 2.216996 0.173782 -0.654754\n C 3.011441 -0.928779 0.027309\n C 4.495461 -0.631735 0.094199\n C 5.319410 -1.706210 0.766296\n C 6.802466 -1.451179 0.854741\n O 4.822711 -2.712270 1.209026\n H 0.178373 0.677467 -1.213677\n H 0.309040 -0.252905 0.281138\n H 0.538677 -1.049843 -1.274630\n H 2.377081 1.119955 -0.123860\n H 2.605111 0.328588 -1.668718\n H 2.857992 -1.877740 -0.496242\n H 2.631099 -1.090315 1.040926\n H 4.684174 0.311659 0.623865\n H 4.910660 -0.474258 -0.910267\n H 6.995200 -0.524987 1.403533\n H 7.224201 -1.319788 -0.145772\n H 7.294883 -2.283423 1.354455"
  },
  {
    "path": "test/qm7/3699.xyz",
    "content": "19\ncharge = 0\n C 0.923036 -0.103927 0.044645\n C 2.440703 -0.044388 0.072359\n C 2.976810 1.214720 0.734810\n C 4.495154 1.278614 0.764850\n C 5.019213 2.536537 1.426660\n C 6.512056 2.648584 1.482219\n O 7.281241 1.833853 1.051052\n H 0.566253 -1.017582 -0.436144\n H 0.504290 0.744550 -0.504016\n H 0.508068 -0.077997 1.056287\n H 2.830377 -0.106314 -0.950271\n H 2.834124 -0.922310 0.597644\n H 2.586615 1.277524 1.758937\n H 2.582895 2.094372 0.209382\n H 4.892291 1.217720 -0.253388\n H 4.895990 0.404945 1.288552\n H 4.654994 2.632340 2.459688\n H 4.651386 3.442204 0.923223\n H 6.890915 3.574945 1.969598"
  },
  {
    "path": "test/qm7/3700.xyz",
    "content": "21\ncharge = 0\n C 1.517337 1.585629 0.995941\n C 1.605927 0.466004 2.020458\n C 2.004779 -0.883831 1.431101\n C 3.403014 -0.978722 0.826656\n C 4.546585 -0.860175 1.824249\n O 4.772893 0.444566 2.312803\n C 5.521386 1.246919 1.443531\n H 1.164106 2.512007 1.454947\n H 0.823991 1.330724 0.188369\n H 2.488568 1.799680 0.543579\n H 0.629774 0.349351 2.503720\n H 2.311380 0.747338 2.806388\n H 1.275183 -1.156984 0.658895\n H 1.916950 -1.650205 2.210869\n H 3.532149 -0.240999 0.027545\n H 3.501803 -1.956167 0.340575\n H 5.474002 -1.245786 1.374621\n H 4.330080 -1.475584 2.703673\n H 5.660830 2.213230 1.929437\n H 5.017691 1.411967 0.481873\n H 6.508162 0.805349 1.242868"
  },
  {
    "path": "test/qm7/3701.xyz",
    "content": "19\ncharge = 0\n C 3.687678 -2.145022 0.281128\n C 3.629905 -0.668098 0.657098\n C 3.174566 0.196678 -0.470457\n C 3.879816 1.176784 -1.020229\n C 3.418829 1.996000 -2.173240\n O 3.479650 3.361499 -1.832994\n C 3.139168 4.190506 -2.907823\n H 3.989922 -2.756687 1.134256\n H 4.401697 -2.314325 -0.528209\n H 2.712079 -2.504480 -0.057192\n H 4.611164 -0.329923 1.003047\n H 2.940540 -0.544367 1.501409\n H 2.183170 -0.019877 -0.870405\n H 4.867857 1.418333 -0.632625\n H 2.393763 1.713429 -2.458578\n H 4.063290 1.811632 -3.050141\n H 3.218313 5.222925 -2.566275\n H 2.110535 4.008331 -3.250814\n H 3.816648 4.044961 -3.761756"
  },
  {
    "path": "test/qm7/3702.xyz",
    "content": "19\ncharge = 0\n C 1.652515 1.379679 1.207495\n C 2.848074 0.557546 0.752964\n C 2.980525 0.512958 -0.738987\n C 3.946013 -0.141676 -1.385299\n C 5.010411 -0.909593 -0.660473\n O 3.934420 -0.089952 -2.751849\n C 4.918985 -0.752782 -3.498768\n H 1.572919 1.400319 2.296608\n H 0.720853 0.967544 0.810793\n H 1.732023 2.412284 0.857311\n H 2.759617 -0.458898 1.160345\n H 3.759758 0.970039 1.206419\n H 2.245991 1.045961 -1.335640\n H 5.568710 -0.249783 0.009625\n H 5.726880 -1.389614 -1.323218\n H 4.562412 -1.688081 -0.036506\n H 4.682444 -0.553623 -4.543793\n H 4.905169 -1.837447 -3.341342\n H 5.926791 -0.373702 -3.293585"
  },
  {
    "path": "test/qm7/3703.xyz",
    "content": "19\ncharge = 0\n C 2.198403 1.265493 0.509807\n C 2.219965 -0.038642 -0.284510\n C 2.883176 0.071442 -1.628364\n C 2.207233 -0.006268 -2.768090\n C 4.367167 0.268424 -1.597071\n O 4.912059 0.343847 -2.881712\n C 6.297616 0.539159 -2.861577\n H 1.665635 1.132283 1.454195\n H 1.695195 2.053970 -0.054536\n H 3.204521 1.616313 0.749564\n H 1.195003 -0.387838 -0.432720\n H 2.727845 -0.809329 0.309081\n H 1.133867 -0.162633 -2.766574\n H 2.706292 0.081785 -3.724389\n H 4.824715 -0.566079 -1.035634\n H 4.607676 1.184321 -1.031194\n H 6.638209 0.587585 -3.896056\n H 6.815683 -0.287750 -2.355321\n H 6.566731 1.476606 -2.354420"
  },
  {
    "path": "test/qm7/3704.xyz",
    "content": "21\ncharge = 0\n C 2.958916 -0.225292 1.398830\n C 2.600126 0.068824 -0.049689\n C 3.069208 -0.973727 -1.063960\n C 2.450709 -0.718309 -2.430918\n C 4.583162 -1.011848 -1.158004\n O 4.977933 -2.056930 -2.010539\n C 6.367160 -2.141794 -2.146378\n H 2.511828 0.513144 2.068428\n H 4.037011 -0.206998 1.572388\n H 2.592246 -1.210374 1.701296\n H 2.994943 1.051090 -0.338939\n H 1.511415 0.150984 -0.135027\n H 2.745255 -1.963072 -0.714995\n H 2.725441 0.276202 -2.798308\n H 1.359886 -0.764057 -2.380587\n H 2.792317 -1.452957 -3.160874\n H 5.032798 -1.158456 -0.164768\n H 4.954653 -0.046989 -1.545516\n H 6.584819 -2.975832 -2.814425\n H 6.858371 -2.324109 -1.179588\n H 6.789002 -1.222470 -2.577415"
  },
  {
    "path": "test/qm7/3705.xyz",
    "content": "19\ncharge = 0\n C 1.620965 0.192732 1.147187\n C 2.578350 0.176577 -0.041115\n C 2.607516 -1.126874 -0.782431\n C 1.359077 -1.575153 -1.471770\n C 3.725577 -1.849796 -0.802259\n O 3.813476 -3.065313 -1.402076\n C 5.126975 -3.489748 -1.673989\n H 1.640858 1.162123 1.651249\n H 1.893141 -0.574676 1.876163\n H 0.590739 0.005670 0.835638\n H 3.587986 0.419990 0.304542\n H 2.289087 0.975613 -0.736589\n H 0.582201 -1.859523 -0.754386\n H 1.548138 -2.434679 -2.114170\n H 0.944472 -0.765847 -2.082446\n H 4.633045 -1.508350 -0.305317\n H 5.060590 -4.499848 -2.076591\n H 5.735572 -3.509647 -0.761638\n H 5.613535 -2.840842 -2.411413"
  },
  {
    "path": "test/qm7/3706.xyz",
    "content": "21\ncharge = 0\n C 2.147676 0.027941 -1.317888\n C 1.719957 -0.181643 0.124560\n C 2.433239 -1.327715 0.855337\n C 1.962614 -1.384138 2.304783\n C 2.167404 -2.664698 0.182651\n O 3.853627 -1.186583 0.780131\n C 4.421831 -0.061058 1.390293\n H 1.660424 0.909686 -1.740343\n H 1.885085 -0.824147 -1.948054\n H 3.227846 0.170811 -1.390775\n H 0.643649 -0.377783 0.172897\n H 1.872500 0.744204 0.689702\n H 0.906214 -1.658556 2.344658\n H 2.069730 -0.421942 2.810523\n H 2.531660 -2.134517 2.858487\n H 1.094631 -2.857053 0.111590\n H 2.628883 -3.469131 0.758651\n H 2.595302 -2.683923 -0.820210\n H 5.495852 -0.118930 1.207961\n H 4.259550 -0.042056 2.474693\n H 4.053745 0.882440 0.967464"
  },
  {
    "path": "test/qm7/3707.xyz",
    "content": "21\ncharge = 0\n C 1.846382 -0.453172 0.477064\n C 2.739985 0.246691 -0.536543\n C 3.095860 -0.554715 -1.796830\n C 2.044974 -0.575125 -2.899973\n C 0.726372 -1.265396 -2.586952\n O 3.429101 -1.899834 -1.509421\n C 4.642243 -2.055839 -0.829562\n H 1.750761 0.154925 1.379775\n H 2.263531 -1.419674 0.766298\n H 0.842791 -0.637019 0.094872\n H 3.672998 0.528916 -0.036880\n H 2.286738 1.190485 -0.858271\n H 3.985415 -0.070023 -2.234216\n H 1.862551 0.460314 -3.206915\n H 2.508531 -1.072818 -3.757714\n H 0.118012 -0.694119 -1.883931\n H 0.894700 -2.257872 -2.165386\n H 0.137814 -1.384161 -3.499785\n H 4.611456 -1.645919 0.188472\n H 5.469127 -1.572431 -1.369729\n H 4.844248 -3.125815 -0.764692"
  },
  {
    "path": "test/qm7/3708.xyz",
    "content": "17\ncharge = 0\n C 0.962262 -0.035229 -0.085362\n C 2.474163 -0.135116 0.099830\n C 2.948572 0.503902 1.316693\n C 3.323369 1.027502 2.331904\n C 3.781276 1.684130 3.543306\n O 3.990094 0.743954 4.568990\n C 4.431991 1.357921 5.748184\n H 0.657248 -0.530874 -1.009448\n H 0.645090 1.007856 -0.134524\n H 0.438068 -0.506823 0.747431\n H 2.985720 0.312561 -0.759131\n H 2.778509 -1.187185 0.117257\n H 3.037447 2.432857 3.860494\n H 4.714447 2.232165 3.334918\n H 4.571312 0.573091 6.491332\n H 3.697116 2.081961 6.128357\n H 5.387416 1.881226 5.599568"
  },
  {
    "path": "test/qm7/3709.xyz",
    "content": "19\ncharge = 0\n C 0.701817 -0.225203 -0.154457\n C 2.209895 -0.134999 0.003349\n C 2.841366 0.899302 -0.925199\n C 4.319542 1.031665 -0.750472\n C 5.184299 0.769991 -1.728293\n O 6.530713 0.841213 -1.696804\n C 7.112031 1.237299 -0.479679\n H 0.271709 -0.971387 0.517523\n H 0.428300 -0.502482 -1.176547\n H 0.223617 0.733910 0.064435\n H 2.667165 -1.110990 -0.190374\n H 2.458673 0.115418 1.041030\n H 2.357835 1.868703 -0.744265\n H 2.616016 0.638145 -1.965547\n H 4.673327 1.343398 0.227617\n H 4.848850 0.455108 -2.712000\n H 8.189723 1.239599 -0.635229\n H 6.860264 0.537565 0.325411\n H 6.781938 2.242024 -0.191909"
  },
  {
    "path": "test/qm7/3710.xyz",
    "content": "19\ncharge = 0\n C 0.807903 -0.235337 -0.201662\n C 2.161937 0.452443 -0.211491\n C 3.132352 -0.163562 0.793510\n C 4.468741 0.505208 0.817174\n C 5.607485 -0.080482 0.441598\n O 4.356363 1.778749 1.260711\n C 5.531821 2.547604 1.322553\n H 0.127217 0.214402 -0.928039\n H 0.336301 -0.165269 0.782718\n H 0.900235 -1.297305 -0.447129\n H 2.042840 1.515841 0.013267\n H 2.603503 0.393792 -1.211932\n H 3.276346 -1.223607 0.570762\n H 2.695187 -0.101121 1.797362\n H 5.584120 -1.107375 0.105370\n H 6.566172 0.418264 0.455338\n H 5.241414 3.528666 1.695439\n H 5.988391 2.652872 0.332410\n H 6.262141 2.098906 2.004731"
  },
  {
    "path": "test/qm7/3711.xyz",
    "content": "21\ncharge = 0\n C 1.434316 1.804045 1.283642\n C 2.917588 1.883608 0.964801\n C 3.348227 0.871873 -0.084341\n C 4.821044 0.941082 -0.443732\n C 5.225911 -0.179218 -1.387029\n O 5.051308 2.216691 -1.014916\n C 6.394354 2.608362 -1.043184\n H 1.147094 2.538102 2.040103\n H 1.160028 0.814472 1.661230\n H 0.829598 1.993870 0.392262\n H 3.499372 1.721889 1.880265\n H 3.170758 2.887196 0.612902\n H 2.766787 1.019073 -1.002631\n H 3.125977 -0.142426 0.266369\n H 5.415696 0.862656 0.482755\n H 4.642155 -0.123318 -2.309340\n H 5.046495 -1.151808 -0.922800\n H 6.284934 -0.129137 -1.647694\n H 6.424582 3.636480 -1.406288\n H 7.002081 1.987951 -1.714311\n H 6.843985 2.575448 -0.040453"
  },
  {
    "path": "test/qm7/3712.xyz",
    "content": "15\ncharge = 0\n C 0.984698 -0.093047 0.088608\n C 2.460224 -0.034377 -0.069834\n C 3.162075 0.731100 -0.913145\n C 2.604624 1.709589 -1.895136\n C 4.640548 0.646218 -0.922323\n O 5.164630 -0.231294 -0.043193\n O 5.343352 1.301823 -1.651250\n H 0.706479 0.149131 1.119568\n H 0.626516 -1.111872 -0.092068\n H 0.447214 0.580513 -0.576930\n H 3.025393 -0.694814 0.580497\n H 1.517411 1.748099 -1.863738\n H 2.915720 1.452397 -2.910371\n H 2.995231 2.711296 -1.701116\n H 6.122094 -0.177372 -0.162478"
  },
  {
    "path": "test/qm7/3713.xyz",
    "content": "15\ncharge = 0\n C 1.496998 -0.114875 0.353021\n C 2.409878 0.397955 -0.707123\n C 3.575512 -0.105438 -1.102044\n C 4.250760 -1.325881 -0.552005\n C 4.337662 -2.432161 -1.571457\n O 5.077608 -2.075183 -2.636660\n O 3.821844 -3.511162 -1.475814\n H 1.354042 0.637280 1.135370\n H 1.855318 -1.029890 0.823954\n H 0.506749 -0.321451 -0.064429\n H 2.070550 1.298776 -1.214033\n H 4.107936 0.394994 -1.905180\n H 5.275813 -1.071057 -0.259226\n H 3.736896 -1.729954 0.316919\n H 5.068334 -2.828444 -3.243691"
  },
  {
    "path": "test/qm7/3714.xyz",
    "content": "15\ncharge = 0\n C 1.596689 -0.378982 -0.490224\n C 2.547496 0.057109 0.578008\n C 2.607568 -0.529570 1.768595\n C 3.453218 1.224333 0.258789\n C 4.644981 0.815100 -0.569399\n O 4.323982 0.594784 -1.858479\n O 5.763078 0.685621 -0.155026\n H 2.126480 -0.650648 -1.406757\n H 0.914748 0.436399 -0.754173\n H 1.001583 -1.232310 -0.163561\n H 1.964748 -1.367660 2.014153\n H 3.299514 -0.195356 2.533341\n H 3.845738 1.660038 1.175843\n H 2.895456 1.988286 -0.291753\n H 5.139613 0.317356 -2.299657"
  },
  {
    "path": "test/qm7/3715.xyz",
    "content": "15\ncharge = 0\n C 0.756312 0.077190 -0.189582\n C 2.265296 0.217861 -0.012711\n C 2.930219 0.633946 -1.294894\n C 3.880406 -0.056268 -1.906825\n C 2.570342 1.272497 1.030312\n O 3.556969 0.896091 1.859297\n O 2.025606 2.339579 1.112947\n H 0.539826 -0.659476 -0.964727\n H 0.317157 1.032680 -0.479911\n H 0.280389 -0.244896 0.739080\n H 2.703191 -0.725419 0.321031\n H 2.571833 1.568683 -1.721190\n H 4.258508 -0.988430 -1.498968\n H 4.313582 0.285655 -2.839517\n H 3.711663 1.639098 2.460359"
  },
  {
    "path": "test/qm7/3716.xyz",
    "content": "15\ncharge = 0\n C 1.121832 -0.002069 -0.096636\n C 2.609374 -0.154776 -0.037668\n C 3.073180 -1.569845 0.059588\n C 3.375317 0.945612 -0.075309\n C 4.832554 1.107390 -0.035442\n O 5.566144 -0.021615 0.053520\n O 5.363745 2.190398 -0.079024\n H 0.717615 -0.544515 -0.957600\n H 0.815427 1.041302 -0.167266\n H 0.658634 -0.443407 0.791937\n H 2.634622 -2.035672 0.948466\n H 4.151681 -1.670913 0.102354\n H 2.694555 -2.136072 -0.798011\n H 2.886607 1.910906 -0.147347\n H 6.487113 0.274165 0.067828"
  },
  {
    "path": "test/qm7/3717.xyz",
    "content": "17\ncharge = 0\n C 0.971056 -0.184587 0.008437\n C 2.497558 -0.062860 0.041958\n C 3.084189 -0.532991 -1.292575\n C 2.905606 1.377557 0.318991\n C 3.034495 -0.950314 1.151790\n O 2.711598 -2.246230 0.974068\n O 3.677402 -0.584236 2.098332\n H 0.573103 0.462565 -0.777118\n H 0.528290 0.128034 0.957430\n H 0.657747 -1.208864 -0.197158\n H 2.716122 0.109252 -2.096515\n H 2.796252 -1.561446 -1.513813\n H 4.175417 -0.473310 -1.288030\n H 2.524070 2.025142 -0.474124\n H 3.991080 1.480973 0.358691\n H 2.506303 1.725769 1.272840\n H 3.093323 -2.725354 1.722516"
  },
  {
    "path": "test/qm7/3718.xyz",
    "content": "17\ncharge = 0\n C 1.006931 -0.232688 -0.050516\n C 2.525085 -0.282050 0.038448\n C 3.030615 -1.717149 0.001524\n C 3.139801 0.555882 -1.087917\n C 4.636976 0.636515 -1.033544\n O 5.070946 1.201337 0.110553\n O 5.395003 0.256961 -1.884573\n H 0.550071 -0.807140 0.758899\n H 0.657478 -0.657722 -0.996671\n H 0.634473 0.792921 0.013398\n H 2.830563 0.168172 0.989033\n H 4.118778 -1.769613 0.088369\n H 2.602973 -2.299757 0.820920\n H 2.750043 -2.204338 -0.937378\n H 2.748720 1.577172 -1.033084\n H 2.874185 0.141798 -2.062433\n H 6.037059 1.210098 0.060882"
  },
  {
    "path": "test/qm7/3719.xyz",
    "content": "13\ncharge = 0\n C 0.906851 -0.076321 -0.090918\n C 2.442636 -0.076049 -0.012466\n C 2.961373 1.219633 0.391951\n C 3.366964 2.305055 0.699536\n C 2.884795 -1.181391 0.931936\n O 2.871410 -2.368841 0.299575\n O 3.169049 -1.059203 2.087071\n H 0.575550 0.689565 -0.792093\n H 0.478698 0.143395 0.887869\n H 0.545563 -1.047611 -0.431118\n H 2.837263 -0.323986 -1.003117\n H 3.733911 3.262752 0.983907\n H 3.110838 -3.035887 0.958366"
  },
  {
    "path": "test/qm7/3720.xyz",
    "content": "13\ncharge = 0\n C 0.956579 -0.101716 -0.055396\n C 2.395722 0.071427 -0.087818\n C 3.587167 0.211703 -0.130825\n C 5.024319 0.383271 -0.170231\n C 5.638995 0.200005 -1.540576\n O 6.971739 0.379160 -1.471437\n O 5.067062 -0.063895 -2.556505\n H 0.673335 -0.915673 0.616444\n H 0.575147 -0.338950 -1.051559\n H 0.458533 0.808258 0.288146\n H 5.525070 -0.319373 0.505178\n H 5.313440 1.379375 0.183071\n H 7.313792 0.251919 -2.367191"
  },
  {
    "path": "test/qm7/3721.xyz",
    "content": "15\ncharge = 0\n C 2.199367 -0.423830 1.332340\n C 3.096215 0.075954 0.202940\n C 3.136762 -0.868010 -0.944345\n C 4.233453 -1.433127 -1.442240\n C 4.148021 -2.359765 -2.581924\n O 5.364976 -2.821704 -2.932376\n O 3.144253 -2.692365 -3.158847\n H 2.155367 0.305836 2.143245\n H 2.572948 -1.364774 1.741695\n H 1.179603 -0.595275 0.979241\n H 4.108574 0.260750 0.572593\n H 2.708727 1.037796 -0.155676\n H 2.187122 -1.126386 -1.411117\n H 5.219081 -1.235224 -1.035337\n H 5.222723 -3.417776 -3.680582"
  },
  {
    "path": "test/qm7/3722.xyz",
    "content": "15\ncharge = 0\n C 3.070666 0.941767 1.062738\n C 3.022657 0.012074 -0.146279\n C 3.431565 0.686696 -1.420526\n C 2.580008 1.023583 -2.386743\n C 4.884131 0.963406 -1.567240\n O 5.202688 1.669297 -2.667050\n O 5.722418 0.590560 -0.785859\n H 2.769529 0.409217 1.967484\n H 2.396608 1.791417 0.929734\n H 4.080327 1.324461 1.219241\n H 2.011411 -0.383010 -0.272040\n H 3.687463 -0.837884 0.031245\n H 1.521911 0.803654 -2.293946\n H 2.912692 1.519477 -3.289175\n H 6.164524 1.764954 -2.651604"
  },
  {
    "path": "test/qm7/3723.xyz",
    "content": "17\ncharge = 0\n C 3.291852 -1.297255 -0.564430\n C 2.802985 -0.184471 0.346816\n C 3.256895 1.204075 -0.083485\n C 2.610398 2.304067 0.761447\n C 4.754843 1.350033 0.030477\n O 5.249982 2.207119 -0.881471\n O 5.452216 0.815013 0.849886\n H 2.917369 -2.268071 -0.233027\n H 4.382945 -1.351687 -0.571187\n H 2.953448 -1.145287 -1.593474\n H 3.149193 -0.361335 1.369294\n H 1.708533 -0.184312 0.378159\n H 2.992614 1.371847 -1.132660\n H 2.866237 2.176687 1.815965\n H 1.523696 2.255741 0.666522\n H 2.936030 3.296545 0.444420\n H 6.198855 2.278969 -0.704660"
  },
  {
    "path": "test/qm7/3724.xyz",
    "content": "13\ncharge = 0\n C 0.987465 -0.020401 -0.332824\n C 2.455092 -0.013472 0.087159\n C 2.927479 1.293777 0.499911\n C 3.301052 2.386177 0.838787\n C 3.688694 3.713795 1.231609\n O 4.975358 3.770862 1.611426\n O 2.958726 4.668938 1.225907\n H 0.686364 -1.025812 -0.632461\n H 0.820954 0.654470 -1.173484\n H 0.346752 0.300889 0.489456\n H 3.088080 -0.364407 -0.735148\n H 2.618192 -0.714885 0.912651\n H 5.143191 4.692672 1.855213"
  },
  {
    "path": "test/qm7/3725.xyz",
    "content": "17\ncharge = 0\n C 0.909231 -0.225290 -0.154575\n C 2.420913 -0.344641 -0.064572\n C 3.121034 1.004258 -0.107933\n C 4.628957 0.880200 -0.017848\n C 5.344136 2.198959 -0.058558\n O 6.679103 2.041180 0.024092\n O 4.830693 3.280327 -0.152145\n H 0.426931 -1.204737 -0.121669\n H 0.607774 0.263301 -1.085200\n H 0.511547 0.369727 0.672142\n H 2.789545 -0.972292 -0.884592\n H 2.694005 -0.866616 0.860214\n H 2.761010 1.637398 0.708987\n H 2.856200 1.532110 -1.029387\n H 5.028682 0.265228 -0.831969\n H 4.933679 0.370308 0.902977\n H 7.062463 2.928792 -0.008665"
  },
  {
    "path": "test/qm7/3726.xyz",
    "content": "21\ncharge = 0\n C 3.916376 0.887580 -3.133883\n C 4.389639 0.137657 -1.900075\n C 3.385424 0.187735 -0.759630\n C 3.857159 -0.558313 0.466491\n O 2.881001 -0.466796 1.471268\n C 3.244617 -1.138424 2.650344\n C 2.139116 -0.983619 3.663839\n H 4.652088 0.838798 -3.939882\n H 3.738526 1.942788 -2.908849\n H 2.979345 0.470199 -3.512702\n H 5.345468 0.554993 -1.562537\n H 4.591509 -0.907445 -2.162224\n H 2.429418 -0.237416 -1.083745\n H 3.185190 1.228369 -0.482612\n H 4.810621 -0.136851 0.825557\n H 4.047831 -1.615733 0.219204\n H 4.188053 -0.725819 3.041837\n H 3.425051 -2.203685 2.435305\n H 1.969754 0.071014 3.889662\n H 2.398536 -1.498588 4.591456\n H 1.207008 -1.405742 3.283155"
  },
  {
    "path": "test/qm7/3727.xyz",
    "content": "13\ncharge = 0\n C 0.793703 -0.087440 0.178372\n C 2.122318 -0.073022 0.050853\n C 2.869217 -1.152269 -0.688555\n C 3.502434 -0.651021 -1.964374\n O 3.485220 -1.258989 -2.997331\n C 2.909304 0.980455 0.600164\n C 3.615837 1.843885 1.050470\n H 0.204418 -0.892595 -0.244317\n H 0.271975 0.698485 0.709305\n H 2.219032 -1.993989 -0.928606\n H 3.689306 -1.518649 -0.056766\n H 4.007021 0.334563 -1.887095\n H 4.227104 2.616174 1.454491"
  },
  {
    "path": "test/qm7/3728.xyz",
    "content": "13\ncharge = 0\n C 1.162792 0.230930 0.113136\n C 2.419479 0.623231 -0.032401\n C 3.532954 0.312842 0.948804\n C 3.261121 -1.025565 1.626406\n O 2.889413 -1.133350 2.757964\n C 4.832449 0.261058 0.296058\n C 5.903339 0.180569 -0.239336\n H 0.412030 0.502458 -0.619071\n H 0.831130 -0.357561 0.962331\n H 2.714663 1.211530 -0.895681\n H 3.550354 1.075225 1.736560\n H 3.417164 -1.906207 0.971098\n H 6.855802 0.121761 -0.711267"
  },
  {
    "path": "test/qm7/3729.xyz",
    "content": "15\ncharge = 0\n C 1.610150 0.723868 1.190832\n C 2.346277 0.284251 0.179749\n C 3.063101 -1.029422 0.147223\n C 4.564996 -0.828246 0.032333\n O 5.160960 -1.089915 -0.985743\n C 5.244916 -0.280949 1.235836\n C 6.561166 -0.109631 1.264178\n H 1.116192 1.687725 1.153045\n H 1.466438 0.131052 2.089163\n H 2.463462 0.905850 -0.705327\n H 2.752252 -1.617988 -0.719058\n H 2.842759 -1.593285 1.059587\n H 4.625278 -0.031870 2.091307\n H 7.157870 -0.361454 0.393597\n H 7.068994 0.278513 2.139067"
  },
  {
    "path": "test/qm7/3730.xyz",
    "content": "13\ncharge = 0\n C 1.442533 -0.989170 0.146370\n C 2.386466 -0.108591 -0.149252\n C 3.309833 0.492186 0.853936\n C 4.763829 0.459891 0.441743\n O 5.148131 0.093509 -0.640331\n C 5.695248 0.931755 1.453863\n C 6.447265 1.320554 2.306487\n H 0.785268 -1.389041 -0.616593\n H 1.291628 -1.345103 1.161094\n H 2.522765 0.215612 -1.176516\n H 3.213262 0.014403 1.834198\n H 3.070762 1.552712 1.022925\n H 7.129710 1.662584 3.049765"
  },
  {
    "path": "test/qm7/3731.xyz",
    "content": "17\ncharge = 0\n C 1.615431 -0.715645 0.964685\n C 2.472352 0.132740 0.414864\n C 2.902835 0.107212 -1.014331\n C 4.394313 -0.125538 -1.148024\n O 4.732688 -0.037062 -2.516985\n C 6.024585 -0.225946 -2.837548\n C 7.044678 -0.485877 -2.024692\n H 1.339331 -0.646094 2.010402\n H 1.153296 -1.508576 0.384484\n H 2.911299 0.913338 1.034714\n H 2.666302 1.064680 -1.492620\n H 2.362885 -0.670527 -1.560655\n H 4.668562 -1.114394 -0.760099\n H 4.959368 0.625405 -0.579778\n H 6.159734 -0.137033 -3.910477\n H 6.947328 -0.581739 -0.952119\n H 8.029222 -0.610034 -2.453410"
  },
  {
    "path": "test/qm7/3732.xyz",
    "content": "13\ncharge = 0\n C 0.906159 -0.318469 -0.038012\n C 2.374474 -0.127205 0.068052\n C 3.058550 0.889653 0.630471\n C 2.385571 2.044470 1.268892\n O 2.963891 2.966868 1.779078\n C 4.482465 0.891485 0.631788\n C 5.683742 0.906711 0.640501\n H 0.623786 -0.415957 -1.091464\n H 0.311903 0.478294 0.402421\n H 0.623465 -1.262454 0.439456\n H 2.972131 -0.922260 -0.371444\n H 1.280346 2.015278 1.252533\n H 6.747818 0.924796 0.651039"
  },
  {
    "path": "test/qm7/3733.xyz",
    "content": "17\ncharge = 0\n C 0.631932 -0.384060 0.220317\n C 2.051344 0.033432 -0.011010\n C 2.482740 0.780530 -1.025710\n C 1.619148 1.329135 -2.106941\n O 3.830731 1.049917 -1.051098\n C 4.403264 1.794810 -2.019889\n C 5.706613 2.041201 -2.024455\n H 0.558516 -0.990742 1.123420\n H 0.232395 -0.986730 -0.601446\n H -0.040139 0.469411 0.354604\n H 2.802184 -0.293472 0.700851\n H 0.588386 1.024200 -1.937210\n H 1.919290 0.963983 -3.094009\n H 1.645521 2.422871 -2.135263\n H 3.747021 2.180372 -2.791320\n H 6.360161 1.655050 -1.252857\n H 6.130125 2.641882 -2.816385"
  },
  {
    "path": "test/qm7/3734.xyz",
    "content": "17\ncharge = 0\n C 0.974589 -0.614407 0.358660\n C 2.367986 -0.170993 0.092696\n C 2.790096 0.858944 -0.655804\n C 1.874425 1.800785 -1.383096\n O 1.808795 3.077601 -0.771460\n C 4.224455 1.117426 -0.751979\n C 4.815180 2.046156 -1.506624\n H 0.786195 -0.638164 1.436909\n H 0.819399 -1.636591 -0.002857\n H 0.221543 0.026359 -0.097544\n H 3.139291 -0.768017 0.578108\n H 0.853074 1.423685 -1.402264\n H 2.202502 1.889908 -2.428617\n H 2.705886 3.342222 -0.547857\n H 4.852831 0.479504 -0.133775\n H 4.258634 2.711563 -2.158636\n H 5.892220 2.158797 -1.508050"
  },
  {
    "path": "test/qm7/3735.xyz",
    "content": "15\ncharge = 0\n C 1.023982 -0.133977 0.291176\n C 2.493096 -0.210220 0.072872\n C 3.149492 -0.632553 -1.019396\n C 2.488866 -1.115633 -2.284721\n O 2.748432 -0.274878 -3.389326\n C 4.575218 -0.625282 -1.034197\n C 5.777489 -0.641626 -1.076754\n H 0.742106 0.874608 0.609680\n H 0.724561 -0.805586 1.102893\n H 0.436210 -0.389366 -0.589334\n H 3.104238 0.113486 0.911819\n H 1.412441 -1.239888 -2.126968\n H 2.896733 -2.092244 -2.555710\n H 2.533997 0.626702 -3.134914\n H 6.840957 -0.651262 -1.111600"
  },
  {
    "path": "test/qm7/3736.xyz",
    "content": "15\ncharge = 0\n C 0.703907 0.168402 0.288804\n C 2.173502 -0.023766 0.317361\n C 3.073297 0.910493 0.623500\n C 4.522433 0.613993 0.622308\n O 4.963498 -0.483961 0.345545\n C 5.418022 1.746406 0.983048\n C 6.737231 1.600052 1.016350\n H 0.306550 -0.061799 -0.705318\n H 0.415852 1.187179 0.552357\n H 0.213318 -0.524303 0.980648\n H 2.558151 -1.011110 0.067702\n H 2.760121 1.918354 0.882752\n H 4.955360 2.700102 1.219099\n H 7.178071 0.638034 0.776815\n H 7.397757 2.418136 1.277718"
  },
  {
    "path": "test/qm7/3737.xyz",
    "content": "13\ncharge = 0\n C 0.876321 -0.044733 -0.021577\n C 2.356569 -0.004952 0.061679\n C 3.131246 -1.026184 0.429437\n C 4.594738 -0.960439 0.503705\n O 5.267968 -1.910735 0.842992\n C 5.235353 0.300865 0.152693\n C 5.796932 1.324816 -0.129584\n H 0.543185 0.195613 -1.036351\n H 0.435448 0.713589 0.633500\n H 0.477096 -1.020895 0.255516\n H 2.839241 0.935052 -0.199512\n H 2.714096 -1.991101 0.702581\n H 6.311108 2.224603 -0.376291"
  },
  {
    "path": "test/qm7/3738.xyz",
    "content": "17\ncharge = 0\n C 1.689750 -1.857544 -3.561425\n C 2.971430 -1.180505 -3.218798\n C 3.192905 -0.493855 -2.103481\n C 4.492207 0.152297 -1.709068\n O 5.019838 -0.487400 -0.559850\n C 5.480446 0.264527 -2.831759\n C 6.723217 -0.190928 -2.796953\n H 1.273136 -1.460329 -4.492537\n H 0.945360 -1.732584 -2.772961\n H 1.843842 -2.929240 -3.722299\n H 3.774413 -1.266267 -3.948721\n H 2.403348 -0.411377 -1.358433\n H 4.268689 1.173875 -1.371336\n H 5.035497 -1.431978 -0.743312\n H 5.119086 0.787300 -3.714383\n H 7.113430 -0.690638 -1.917417\n H 7.394193 -0.059553 -3.637576"
  },
  {
    "path": "test/qm7/3739.xyz",
    "content": "15\ncharge = 0\n C 0.927550 0.045653 -0.079808\n C 2.412231 -0.045714 -0.133293\n C 3.147182 -0.946512 0.504554\n C 4.646477 -0.993307 0.437545\n O 5.250822 -0.678761 1.683836\n C 5.104157 -2.292853 -0.058324\n C 5.461944 -3.376211 -0.432783\n H 0.610006 1.022721 0.297601\n H 0.500469 -0.725746 0.563327\n H 0.492278 -0.060720 -1.078454\n H 2.921584 0.693061 -0.751171\n H 2.673943 -1.704708 1.126270\n H 4.990221 -0.215424 -0.251467\n H 5.164366 -1.445524 2.258152\n H 5.786378 -4.330865 -0.774167"
  },
  {
    "path": "test/qm7/3740.xyz",
    "content": "17\ncharge = 0\n C 0.267529 0.472533 -0.042196\n C 1.731370 0.658971 -0.239459\n C 2.484040 -0.036563 -1.081975\n C 3.951755 0.147519 -1.225667\n O 4.246391 0.423628 -2.586416\n C 5.543557 0.572220 -2.902753\n C 6.601597 0.510516 -2.098371\n H 0.041499 0.201423 0.993965\n H -0.128311 -0.308388 -0.693850\n H -0.275343 1.400337 -0.247912\n H 2.207690 1.430043 0.365229\n H 2.034218 -0.805495 -1.706817\n H 4.491419 -0.763193 -0.929078\n H 4.306850 0.969844 -0.592474\n H 5.648610 0.764994 -3.965508\n H 6.537371 0.324306 -1.035293\n H 7.584570 0.655024 -2.524423"
  },
  {
    "path": "test/qm7/3741.xyz",
    "content": "15\ncharge = 0\n C 0.955731 0.196113 0.017908\n C 2.297100 -0.420015 0.245875\n C 2.450218 -1.601817 0.845414\n C 3.452497 0.386621 -0.247206\n O 3.240491 1.456432 -0.782538\n C 4.842164 -0.118525 -0.081720\n C 5.872974 0.595941 -0.517547\n H 0.160299 -0.443493 0.400924\n H 0.791775 0.375556 -1.047190\n H 0.895395 1.173990 0.501248\n H 1.588495 -2.162004 1.192176\n H 3.416433 -2.056692 1.015672\n H 5.008623 -1.074623 0.397163\n H 5.704457 1.554019 -0.997430\n H 6.893047 0.247795 -0.407840"
  },
  {
    "path": "test/qm7/3742.xyz",
    "content": "13\ncharge = 0\n C 0.897670 -0.047679 -0.065379\n C 2.372668 0.164893 -0.000554\n C 3.041035 1.041359 -0.750094\n C 3.096399 -0.681929 0.980651\n O 2.518565 -1.488187 1.676820\n C 4.538444 -0.524060 1.094115\n C 5.729015 -0.432045 1.226058\n H 0.441351 0.609153 -0.805858\n H 0.439055 0.137292 0.908863\n H 0.669265 -1.085809 -0.318017\n H 2.531062 1.668926 -1.472388\n H 4.115164 1.152317 -0.659201\n H 6.784397 -0.359121 1.351585"
  },
  {
    "path": "test/qm7/3743.xyz",
    "content": "17\ncharge = 0\n C 1.805292 -0.875301 0.560944\n C 3.065886 -0.082267 0.694308\n C 3.713877 0.056733 1.846605\n C 3.520454 0.610389 -0.575790\n O 2.624352 1.659778 -0.895691\n C 4.955504 1.043225 -0.557512\n C 5.382153 2.265979 -0.833991\n H 1.458178 -1.246190 1.525983\n H 1.959356 -1.733542 -0.101923\n H 1.015598 -0.267652 0.110998\n H 3.346952 -0.407626 2.755748\n H 4.625698 0.638386 1.921761\n H 3.405554 -0.105949 -1.401413\n H 2.601927 2.252616 -0.137289\n H 5.670141 0.260213 -0.315983\n H 4.690395 3.056163 -1.103386\n H 6.437792 2.509637 -0.819969"
  },
  {
    "path": "test/qm7/3744.xyz",
    "content": "15\ncharge = 0\n C 1.011272 0.223633 0.254240\n C 2.453998 -0.075305 0.000179\n C 2.980904 -1.287380 0.123721\n C 3.275599 1.134527 -0.401668\n O 3.249445 2.126411 0.616017\n C 4.646985 0.823318 -0.799952\n C 5.785069 0.599331 -1.108177\n H 0.480636 -0.660730 0.607569\n H 0.523310 0.574460 -0.661644\n H 0.903142 1.021154 0.993026\n H 2.370689 -2.131312 0.426248\n H 4.028481 -1.473246 -0.081540\n H 2.778632 1.612202 -1.255082\n H 3.742636 1.778909 1.366230\n H 6.793693 0.404627 -1.387668"
  },
  {
    "path": "test/qm7/3745.xyz",
    "content": "17\ncharge = 0\n C 1.045376 -2.699990 -1.819592\n C 1.448995 -1.898232 -0.625555\n C 0.959264 -2.104229 0.591733\n C 2.425117 -0.790469 -0.869404\n O 3.573934 -1.315265 -1.512527\n C 4.534627 -0.434885 -1.842146\n C 4.553951 0.878788 -1.634538\n H 0.310659 -3.461503 -1.556756\n H 1.915165 -3.189710 -2.264501\n H 0.617518 -2.055023 -2.594542\n H 0.214615 -2.869944 0.779319\n H 1.283246 -1.511637 1.440391\n H 2.711993 -0.308352 0.071648\n H 1.974866 -0.026121 -1.520467\n H 5.357157 -0.946171 -2.331480\n H 3.755852 1.421089 -1.146687\n H 5.413967 1.442472 -1.967987"
  },
  {
    "path": "test/qm7/3746.xyz",
    "content": "13\ncharge = 0\n C 1.082349 0.120529 -0.064852\n C 2.577521 0.044518 0.018234\n C 3.293980 -0.905665 0.653125\n C 2.740008 -2.042054 1.380706\n O 3.430778 -2.866066 1.932546\n C 3.266784 1.094135 -0.650122\n C 3.810632 1.998906 -1.227395\n H 0.583905 -0.694214 0.454093\n H 0.772088 0.111457 -1.112781\n H 0.739077 1.068237 0.357670\n H 4.377362 -0.852027 0.642409\n H 1.637204 -2.131709 1.414582\n H 4.306702 2.793243 -1.734015"
  },
  {
    "path": "test/qm7/3747.xyz",
    "content": "15\ncharge = 0\n C 0.848479 0.108154 0.462769\n C 2.311554 0.076741 0.126014\n C 2.880549 -0.647347 -0.849673\n C 2.204090 -1.549695 -1.822757\n O 2.567356 -1.244819 -3.157615\n C 3.136173 0.893996 0.955278\n C 3.791722 1.597008 1.679298\n H 0.243463 -0.440580 -0.257016\n H 0.494425 1.140858 0.505207\n H 0.680166 -0.325843 1.452117\n H 3.957372 -0.572479 -0.975849\n H 1.115461 -1.542131 -1.699719\n H 2.537562 -2.580136 -1.663023\n H 2.375475 -0.315428 -3.310050\n H 4.384962 2.214210 2.311539"
  },
  {
    "path": "test/qm7/3748.xyz",
    "content": "17\ncharge = 0\n C 0.734984 -0.089727 -0.167090\n C 2.222556 -0.146802 -0.037325\n C 2.918208 -1.314105 -0.656620\n C 2.869204 0.817803 0.608911\n O 4.226119 0.815872 0.757128\n C 4.791782 1.842115 1.431579\n C 6.099044 1.927729 1.626128\n H 0.268301 -0.973016 0.282523\n H 0.433772 -0.077065 -1.220302\n H 0.315411 0.795589 0.314516\n H 2.549606 -2.253202 -0.229917\n H 3.996543 -1.270202 -0.511672\n H 2.715072 -1.357625 -1.732115\n H 2.355097 1.664224 1.056879\n H 4.095612 2.591386 1.802295\n H 6.779806 1.174389 1.251290\n H 6.499895 2.769236 2.172282"
  },
  {
    "path": "test/qm7/3749.xyz",
    "content": "15\ncharge = 0\n C 1.065693 -0.002814 -0.024147\n C 2.601685 -0.051233 -0.022189\n C 3.170924 1.371114 -0.141722\n C 3.027370 -0.586910 1.342014\n O 3.677295 -1.565100 1.555130\n C 3.091231 -0.893971 -1.102873\n C 3.485882 -1.576233 -2.007058\n H 0.703516 0.592650 0.818320\n H 0.641998 -1.005653 0.045239\n H 0.712455 0.458417 -0.947606\n H 2.838018 1.985264 0.699418\n H 2.818168 1.833230 -1.064929\n H 4.261595 1.356632 -0.157404\n H 2.656631 0.052720 2.175984\n H 3.841839 -2.189611 -2.800677"
  },
  {
    "path": "test/qm7/3750.xyz",
    "content": "19\ncharge = 0\n C 0.841614 -0.177787 -0.277853\n C 2.356398 -0.119653 -0.356958\n C 2.944636 -1.521828 -0.277039\n C 2.792782 0.599923 -1.625927\n O 2.728475 0.646279 0.805922\n C 4.033980 0.883826 1.032563\n C 4.462707 1.579714 2.078334\n H 0.436249 -0.742014 -1.119782\n H 0.423243 0.830101 -0.298013\n H 0.529963 -0.660988 0.649870\n H 2.579286 -2.128700 -1.108331\n H 2.649372 -2.002568 0.657775\n H 4.035399 -1.513041 -0.329329\n H 2.422242 0.067116 -2.504355\n H 3.879885 0.659961 -1.710640\n H 2.390374 1.614802 -1.642024\n H 4.734014 0.473952 0.309591\n H 3.774667 1.992866 2.805129\n H 5.522703 1.741038 2.212869"
  },
  {
    "path": "test/qm7/3751.xyz",
    "content": "19\ncharge = 0\n C 0.894932 0.017214 -0.048484\n C 2.423234 0.044238 -0.075994\n C 2.912687 1.276331 -0.824691\n C 2.923662 0.087588 1.380346\n O 4.323523 0.114300 1.494850\n C 2.926123 -1.242729 -0.670999\n C 3.879591 -1.386719 -1.583409\n H 0.503285 0.909896 0.446998\n H 0.521773 -0.859241 0.488839\n H 0.488598 -0.012025 -1.062057\n H 2.476357 2.176904 -0.385143\n H 2.621188 1.238467 -1.876955\n H 3.997614 1.375360 -0.765441\n H 2.497552 -0.766393 1.928777\n H 2.557495 1.001216 1.857532\n H 4.670866 -0.611773 0.964176\n H 2.462090 -2.140024 -0.260271\n H 4.378093 -0.536586 -2.035794\n H 4.182436 -2.370024 -1.925090"
  },
  {
    "path": "test/qm7/3752.xyz",
    "content": "17\ncharge = 0\n C 0.948929 0.037593 -0.085771\n C 2.478213 0.055175 -0.123566\n C 2.977858 0.680779 -1.428582\n C 2.996424 0.863972 1.082080\n O 4.394794 0.887842 1.183238\n C 2.997542 -1.306994 0.002662\n C 3.457349 -2.409352 0.139129\n H 0.563583 1.059356 -0.140070\n H 0.581736 -0.423572 0.833163\n H 0.548684 -0.523661 -0.931708\n H 2.555963 1.683053 -1.540790\n H 2.675371 0.079977 -2.288028\n H 4.064903 0.762946 -1.423832\n H 2.535798 0.466043 1.996843\n H 2.674825 1.902710 0.966111\n H 4.695225 -0.025322 1.252540\n H 3.847604 -3.394245 0.243682"
  },
  {
    "path": "test/qm7/3753.xyz",
    "content": "17\ncharge = 0\n C 0.881854 -0.376500 -0.671718\n C 2.252902 -0.094180 -0.064677\n C 2.892656 1.140421 -0.692710\n C 2.106264 0.120851 1.433777\n O 1.428422 1.026319 1.864873\n C 2.822304 -0.817198 2.341482\n C 2.743050 -0.694094 3.661475\n H 0.965890 -0.512469 -1.752403\n H 0.209216 0.461191 -0.477418\n H 0.430693 -1.278482 -0.250987\n H 2.903340 -0.958749 -0.232488\n H 2.274496 2.019199 -0.498943\n H 2.985912 1.011445 -1.773498\n H 3.889367 1.330654 -0.287113\n H 3.412870 -1.607184 1.887982\n H 2.146887 0.103034 4.093577\n H 3.259576 -1.370556 4.332071"
  },
  {
    "path": "test/qm7/3754.xyz",
    "content": "15\ncharge = 0\n C 1.040682 -0.305712 -0.011028\n C 2.551992 -0.095527 -0.033995\n C 3.219539 -0.690465 1.202583\n C 3.152071 -0.676902 -1.295454\n O 3.730203 -0.013617 -2.121892\n C 2.999916 -2.114621 -1.479321\n C 2.873102 -3.300398 -1.628668\n H 0.615762 0.157871 0.882126\n H 0.792854 -1.369736 0.010867\n H 0.560305 0.139401 -0.884973\n H 2.771618 0.974284 -0.089175\n H 3.043096 -1.767106 1.263999\n H 2.808335 -0.229575 2.103522\n H 4.298315 -0.520511 1.197240\n H 2.771129 -4.350176 -1.779420"
  },
  {
    "path": "test/qm7/3755.xyz",
    "content": "19\ncharge = 0\n C 0.918649 0.213365 -0.670847\n C 2.355367 0.205505 -0.165642\n C 2.844187 1.615939 0.126035\n C 2.528292 -0.696596 1.069815\n O 1.755956 -0.260494 2.166038\n C 2.307807 -2.142949 0.739877\n C 1.578378 -2.990886 1.450445\n H 0.839250 0.787204 -1.596798\n H 0.249630 0.688054 0.054042\n H 0.547980 -0.795837 -0.867730\n H 2.990804 -0.226783 -0.949456\n H 2.274347 2.056358 0.947446\n H 2.730881 2.259022 -0.750187\n H 3.899264 1.620012 0.412237\n H 3.569106 -0.586348 1.402769\n H 0.832561 -0.441610 1.964634\n H 2.805977 -2.491855 -0.162782\n H 1.089835 -2.686342 2.369784\n H 1.464128 -4.024959 1.147930"
  },
  {
    "path": "test/qm7/3756.xyz",
    "content": "17\ncharge = 0\n C 0.957176 0.091527 0.061077\n C 2.471456 0.007085 0.168481\n C 2.915902 -0.349201 1.577602\n C 3.045123 -0.958656 -0.883214\n O 4.458018 -0.895642 -0.951140\n C 2.584411 -2.334149 -0.689499\n C 2.230075 -3.467290 -0.508524\n H 0.565369 0.847673 0.744992\n H 0.492541 -0.864742 0.315658\n H 0.640332 0.360018 -0.950452\n H 2.899430 0.981031 -0.095330\n H 2.538025 -1.332954 1.870051\n H 2.535931 0.381828 2.294924\n H 4.004971 -0.355748 1.669075\n H 2.697146 -0.622432 -1.866394\n H 4.816109 -1.457085 -0.258109\n H 1.915563 -4.473664 -0.361207"
  },
  {
    "path": "test/qm7/3757.xyz",
    "content": "19\ncharge = 0\n C 0.897873 0.235884 -2.253854\n C 2.053326 0.787705 -1.432509\n C 2.139685 2.303372 -1.540237\n C 1.940737 0.388864 0.025080\n O 1.998159 -1.020137 0.127468\n C 1.905465 -1.546682 1.360043\n C 1.761700 -0.909559 2.518954\n H 1.012600 0.493140 -3.309636\n H -0.053825 0.654779 -1.910626\n H 0.837052 -0.850285 -2.172377\n H 2.987941 0.357035 -1.811901\n H 1.232007 2.776378 -1.151931\n H 2.249592 2.611726 -2.582189\n H 2.990910 2.701756 -0.981896\n H 0.992287 0.749033 0.449249\n H 2.758332 0.829156 0.610895\n H 1.965732 -2.629029 1.310117\n H 1.698437 0.166099 2.607078\n H 1.703992 -1.493635 3.426782"
  },
  {
    "path": "test/qm7/3758.xyz",
    "content": "17\ncharge = 0\n C 1.160516 0.320767 0.035459\n C 2.533231 -0.177979 -0.409709\n C 2.656065 -1.684054 -0.125104\n C 4.033036 -2.224932 -0.370553\n O 4.673801 -2.836754 0.441163\n C 2.755686 0.133190 -1.858099\n C 3.695789 0.934921 -2.337488\n H 0.994377 0.112635 1.095160\n H 0.365106 -0.171379 -0.532030\n H 1.069210 1.397019 -0.122948\n H 3.297872 0.345798 0.175989\n H 1.963956 -2.223826 -0.786772\n H 2.376929 -1.908378 0.906787\n H 4.451261 -2.020259 -1.378878\n H 2.056435 -0.337596 -2.550018\n H 4.411380 1.423935 -1.683276\n H 3.785841 1.133094 -3.399203"
  },
  {
    "path": "test/qm7/3759.xyz",
    "content": "15\ncharge = 0\n C 0.974527 -0.114243 -0.062011\n C 2.496169 -0.135735 0.085923\n C 2.929199 0.606959 1.360676\n C 4.418753 0.727281 1.507319\n O 4.988167 1.753804 1.761066\n C 2.999452 -1.504755 0.066240\n C 3.391062 -2.639905 0.060042\n H 0.613026 0.915676 -0.096642\n H 0.500704 -0.619385 0.782274\n H 0.667463 -0.621547 -0.977431\n H 2.929674 0.389181 -0.774716\n H 2.554744 0.051600 2.230117\n H 2.495828 1.608800 1.383213\n H 4.985903 -0.216735 1.366797\n H 3.741819 -3.644886 0.048412"
  },
  {
    "path": "test/qm7/3760.xyz",
    "content": "19\ncharge = 0\n C 1.154200 0.357667 0.001954\n C 2.530627 -0.222913 -0.316259\n C 2.593215 -1.699266 0.083131\n C 3.975592 -2.311175 -0.039591\n O 3.999831 -3.682244 0.299860\n C 2.847635 -0.037836 -1.768205\n C 3.834139 0.701814 -2.254474\n H 0.919896 0.246090 1.063873\n H 0.374896 -0.157718 -0.567367\n H 1.106584 1.418803 -0.250489\n H 3.281345 0.326033 0.266484\n H 1.893910 -2.278497 -0.530993\n H 2.250443 -1.795545 1.121729\n H 4.690209 -1.741570 0.573364\n H 4.325461 -2.253215 -1.072280\n H 3.696460 -3.773723 1.206644\n H 2.185316 -0.558843 -2.460551\n H 4.516161 1.236590 -1.600019\n H 3.997368 0.802238 -3.321323"
  },
  {
    "path": "test/qm7/3761.xyz",
    "content": "17\ncharge = 0\n C 1.211295 -0.472189 -0.478101\n C 2.564476 -0.022582 0.078215\n C 2.542789 1.416143 0.617668\n C 1.593053 1.646805 1.779098\n O 1.644147 2.977739 2.250955\n C 3.060067 -0.963163 1.078517\n C 3.464523 -1.739245 1.901404\n H 0.853368 0.244612 -1.221048\n H 0.462661 -0.554287 0.311151\n H 1.298104 -1.449283 -0.955376\n H 3.283109 -0.036047 -0.750329\n H 2.275263 2.093323 -0.199572\n H 3.557800 1.681503 0.934484\n H 1.805123 0.930946 2.584092\n H 0.558502 1.489392 1.467411\n H 2.526126 3.140806 2.594811\n H 3.823894 -2.429773 2.627120"
  },
  {
    "path": "test/qm7/3762.xyz",
    "content": "13\ncharge = 0\n C 0.942321 -0.057456 -0.008030\n C 2.389095 -0.048107 0.001797\n C 3.593626 -0.030595 -0.004864\n C 5.041075 0.017168 -0.048494\n O 5.622774 0.651932 -0.903558\n C 5.784606 -0.733390 0.983816\n C 5.208500 -1.446823 1.944652\n H 0.566528 -1.060111 -0.227331\n H 0.552113 0.626656 -0.764761\n H 0.546177 0.243495 0.964975\n H 6.863333 -0.654364 0.893330\n H 4.128172 -1.513879 2.018564\n H 5.795979 -1.981917 2.681425"
  },
  {
    "path": "test/qm7/3763.xyz",
    "content": "11\ncharge = 0\n C 0.966606 0.053193 0.034760\n C 2.409906 -0.003710 0.073198\n C 3.612924 -0.051763 0.120152\n C 5.050593 -0.108978 0.171838\n O 5.677961 -0.125831 1.206650\n C 5.703160 -0.145511 -1.122148\n C 6.247789 -0.175972 -2.192496\n H 0.600824 0.133299 -0.991107\n H 0.603362 0.914252 0.601295\n H 0.539384 -0.846718 0.484540\n H 6.741291 -0.203371 -3.136171"
  },
  {
    "path": "test/qm7/3764.xyz",
    "content": "15\ncharge = 0\n C 0.928949 -0.029904 -0.095802\n C 2.378877 -0.017277 -0.088723\n C 3.581764 -0.006179 -0.067076\n C 5.043818 0.003473 -0.087534\n O 5.569295 -1.250026 -0.504072\n C 5.557346 1.126137 -0.946344\n C 6.333999 2.099204 -0.497778\n H 0.532184 0.672819 -0.832572\n H 0.533044 0.248326 0.883985\n H 0.549123 -1.025155 -0.339790\n H 5.415740 0.148128 0.932062\n H 5.037652 -1.560141 -1.242982\n H 5.255037 1.092996 -1.990723\n H 6.638924 2.143114 0.543252\n H 6.692068 2.887873 -1.149001"
  },
  {
    "path": "test/qm7/3765.xyz",
    "content": "13\ncharge = 0\n C 0.872003 0.013726 0.050595\n C 2.321179 -0.008120 0.057761\n C 3.522684 -0.025511 0.060833\n C 4.987558 -0.037407 0.085878\n O 5.517325 0.571613 1.247386\n C 5.498124 -1.401158 -0.101341\n C 5.928781 -2.512282 -0.237165\n H 0.464557 -0.999358 0.088891\n H 0.494277 0.497780 -0.853204\n H 0.488553 0.565632 0.912268\n H 5.356192 0.578452 -0.742374\n H 5.196768 0.076201 2.007872\n H 6.311399 -3.498069 -0.359511"
  },
  {
    "path": "test/qm7/3766.xyz",
    "content": "15\ncharge = 0\n C 1.005405 0.039154 -0.028630\n C 2.452773 0.118153 -0.011800\n C 3.651656 0.189765 0.006663\n C 5.100624 0.243372 0.006377\n O 5.540518 1.357198 0.762496\n C 6.873145 1.523189 0.842678\n C 7.832807 0.776465 0.303535\n H 0.570040 0.909708 -0.525043\n H 0.603832 -0.009209 0.986394\n H 0.673337 -0.853944 -0.563792\n H 5.477777 0.325451 -1.021924\n H 5.515185 -0.678735 0.435617\n H 7.100120 2.399374 1.440583\n H 7.647859 -0.102961 -0.297689\n H 8.862522 1.059221 0.471944"
  },
  {
    "path": "test/qm7/3767.xyz",
    "content": "17\ncharge = 0\n C 1.526485 0.957056 0.363670\n C 2.589262 -0.004896 -0.156569\n C 3.034775 -0.989949 0.872022\n C 4.284590 -1.082183 1.301301\n O 4.657433 -1.987411 2.246657\n C 5.955542 -2.008039 2.629710\n C 6.409364 -2.852577 3.542666\n H 1.197347 1.642356 -0.421158\n H 1.911046 1.550449 1.196333\n H 0.647930 0.414445 0.722529\n H 3.453558 0.559304 -0.521950\n H 2.186378 -0.542224 -1.023844\n H 2.290232 -1.657222 1.299000\n H 5.083597 -0.446378 0.924589\n H 6.595750 -1.282038 2.133263\n H 5.758053 -3.568645 4.026828\n H 7.454940 -2.829450 3.813542"
  },
  {
    "path": "test/qm7/3768.xyz",
    "content": "17\ncharge = 0\n C 1.897820 1.160796 0.555453\n C 1.506756 -0.230174 0.067444\n C 2.198735 -0.622095 -1.196226\n C 1.595673 -0.854872 -2.359555\n O 3.551355 -0.679518 -1.009363\n C 4.310045 -1.355471 -1.911951\n C 5.563059 -1.015899 -2.165036\n H 1.378198 1.400522 1.485452\n H 1.637404 1.920245 -0.185317\n H 2.970994 1.223441 0.741388\n H 0.429572 -0.282515 -0.101808\n H 1.751445 -0.968670 0.839085\n H 0.517894 -0.797924 -2.417601\n H 2.139730 -1.077781 -3.267312\n H 3.822388 -2.218294 -2.358368\n H 6.016316 -0.144262 -1.710180\n H 6.158608 -1.626718 -2.828916"
  },
  {
    "path": "test/qm7/3769.xyz",
    "content": "15\ncharge = 0\n C 2.751339 1.149788 0.448106\n C 2.403937 -0.136527 -0.277769\n C 2.963580 -1.381118 0.409018\n C 2.447864 -2.677911 -0.206607\n O 1.567306 -2.732083 -1.014238\n C 4.417711 -1.427160 0.451835\n C 5.616508 -1.491772 0.452185\n H 2.335747 2.012790 -0.075747\n H 3.832679 1.287643 0.517531\n H 2.348302 1.153766 1.464929\n H 2.779738 -0.110453 -1.304019\n H 1.321093 -0.259782 -0.351489\n H 2.602517 -1.409565 1.450963\n H 2.951099 -3.593561 0.166390\n H 6.679948 -1.539625 0.458843"
  },
  {
    "path": "test/qm7/3770.xyz",
    "content": "21\ncharge = 0\n C 3.083222 -1.170043 -0.410323\n C 2.536070 0.246003 -0.366878\n C 3.016790 1.091491 0.818639\n C 2.411403 2.486382 0.735836\n O 2.609915 0.476539 2.042156\n C 4.539422 1.152064 0.928691\n C 5.269797 1.707775 -0.281772\n H 2.593495 -1.750641 -1.195343\n H 2.919121 -1.679342 0.541350\n H 4.156285 -1.184317 -0.615155\n H 1.440082 0.212411 -0.317080\n H 2.770552 0.770426 -1.298975\n H 1.318111 2.428396 0.723458\n H 2.719842 3.010430 -0.171208\n H 2.712134 3.080137 1.601699\n H 1.648595 0.474405 2.067640\n H 4.895634 0.141836 1.147797\n H 4.773980 1.750510 1.814408\n H 5.088746 1.111093 -1.179443\n H 6.347739 1.710258 -0.106034\n H 4.976466 2.736877 -0.502064"
  },
  {
    "path": "test/qm7/3771.xyz",
    "content": "19\ncharge = 0\n C 2.813393 -1.219415 -0.629655\n C 2.425094 0.105776 -0.000100\n C 3.004409 0.337083 1.405206\n C 2.508423 1.674493 1.953080\n O 2.614329 -0.711936 2.278261\n C 4.504586 0.355494 1.352271\n C 5.311779 -0.437922 2.038339\n H 2.321784 -1.348207 -1.596490\n H 2.526752 -2.053408 0.013318\n H 3.892027 -1.283290 -0.787479\n H 1.332484 0.177079 0.077942\n H 2.735362 0.936731 -0.643069\n H 1.413654 1.694383 1.974490\n H 2.843549 2.507434 1.330678\n H 2.882856 1.824328 2.966870\n H 1.659353 -0.670844 2.376415\n H 4.919929 1.108129 0.685232\n H 4.917207 -1.193397 2.706782\n H 6.388438 -0.350623 1.949507"
  },
  {
    "path": "test/qm7/3772.xyz",
    "content": "17\ncharge = 0\n C 2.837921 -0.425523 -1.451664\n C 2.424281 0.005964 -0.057965\n C 2.944109 -0.903936 1.066880\n C 2.467282 -0.393784 2.425992\n O 2.503760 -2.243951 0.868760\n C 4.409484 -0.940325 1.052568\n C 5.608936 -0.924040 1.057232\n H 2.394354 0.228652 -2.205213\n H 2.517824 -1.448781 -1.654952\n H 3.923150 -0.386832 -1.565889\n H 1.330160 0.019997 0.025539\n H 2.763173 1.026897 0.142393\n H 1.373307 -0.362042 2.444424\n H 2.841587 0.612420 2.620905\n H 2.815295 -1.058586 3.216939\n H 1.545393 -2.243552 0.955771\n H 6.673284 -0.924919 1.060011"
  },
  {
    "path": "test/qm7/3773.xyz",
    "content": "19\ncharge = 0\n C 2.498384 -0.619732 1.089541\n C 2.150485 0.660469 0.351356\n C 2.600734 0.670859 -1.097374\n C 2.136248 1.908201 -1.839913\n O 4.027367 0.606102 -1.083910\n C 4.664400 0.129200 -2.165650\n C 4.161617 -0.322186 -3.312164\n H 2.162896 -0.578179 2.127958\n H 3.576557 -0.788270 1.090259\n H 2.024163 -1.487016 0.621408\n H 2.601489 1.522841 0.854104\n H 1.067773 0.822108 0.364722\n H 2.222028 -0.232810 -1.593024\n H 2.463264 2.807478 -1.312323\n H 1.045896 1.924705 -1.904881\n H 2.540061 1.939019 -2.852567\n H 5.736618 0.142477 -1.995469\n H 3.105685 -0.348105 -3.542811\n H 4.847104 -0.686962 -4.064271"
  },
  {
    "path": "test/qm7/3774.xyz",
    "content": "19\ncharge = 0\n C 2.092950 1.457542 0.754174\n C 2.550087 0.405257 -0.252298\n C 3.180335 0.993534 -1.485471\n C 2.224710 1.594921 -2.474849\n O 1.372302 0.616547 -3.053088\n C 4.502178 0.947202 -1.670641\n C 5.309337 1.478942 -2.807206\n H 1.632791 0.985935 1.625763\n H 1.353430 2.137013 0.323711\n H 2.937188 2.058763 1.100197\n H 1.689598 -0.202332 -0.551507\n H 3.263231 -0.269808 0.229300\n H 2.753417 2.155882 -3.251705\n H 1.553008 2.297926 -1.974745\n H 1.933441 -0.062789 -3.437262\n H 5.087899 0.462545 -0.889551\n H 4.704608 1.895405 -3.612353\n H 5.938604 0.690488 -3.232115\n H 5.990624 2.264118 -2.462753"
  },
  {
    "path": "test/qm7/3775.xyz",
    "content": "19\ncharge = 0\n C 2.809467 1.445465 -0.300909\n C 2.423001 -0.012306 -0.117379\n C 3.045786 -0.660971 1.118203\n C 2.495832 -2.076302 1.314621\n O 2.941572 -2.679068 2.503332\n C 4.537164 -0.724191 1.031424\n C 5.379918 -0.378495 1.997504\n H 2.338301 1.869771 -1.190220\n H 3.890704 1.561687 -0.406361\n H 2.498131 2.044784 0.559048\n H 2.712607 -0.587048 -1.005489\n H 1.333415 -0.096597 -0.042909\n H 2.770320 -0.080604 2.007519\n H 2.751921 -2.689968 0.436564\n H 1.405264 -2.036189 1.378239\n H 3.897666 -2.563507 2.544414\n H 4.937429 -1.134202 0.103089\n H 5.023109 0.039662 2.933956\n H 6.452715 -0.484332 1.881842"
  },
  {
    "path": "test/qm7/3776.xyz",
    "content": "17\ncharge = 0\n C 2.811605 0.389147 1.392751\n C 2.430702 -0.002891 -0.023229\n C 2.978563 -1.367591 -0.450799\n C 2.456605 -1.766518 -1.836412\n O 2.901633 -3.031147 -2.248841\n C 4.435815 -1.399410 -0.459488\n C 5.635387 -1.440354 -0.526217\n H 2.398473 1.365956 1.652592\n H 3.896551 0.441192 1.507482\n H 2.433822 -0.336226 2.118370\n H 2.784957 0.754949 -0.729226\n H 1.340319 -0.036968 -0.119522\n H 2.631984 -2.127840 0.261129\n H 2.734945 -0.985884 -2.558788\n H 1.365721 -1.817083 -1.801067\n H 3.864777 -3.022138 -2.225467\n H 6.698940 -1.468847 -0.562618"
  },
  {
    "path": "test/qm7/3777.xyz",
    "content": "19\ncharge = 0\n C 0.678033 -0.019434 -0.105311\n C 2.121440 -0.474523 -0.235410\n C 3.040698 0.221078 0.749037\n C 4.489789 -0.201030 0.655918\n O 4.865649 -1.024243 -0.142000\n C 5.443738 0.467934 1.621090\n C 6.879176 0.006910 1.481543\n H 0.034852 -0.533012 -0.823212\n H 0.580586 1.055322 -0.284597\n H 0.284115 -0.222170 0.894921\n H 2.485000 -0.294699 -1.250807\n H 2.192406 -1.555457 -0.086761\n H 2.708212 0.051192 1.781684\n H 3.000442 1.310665 0.618817\n H 5.065865 0.291292 2.635660\n H 5.357653 1.551562 1.473877\n H 6.962167 -1.067731 1.650100\n H 7.522116 0.519791 2.199431\n H 7.256784 0.204553 0.477299"
  },
  {
    "path": "test/qm7/3778.xyz",
    "content": "17\ncharge = 0\n C 0.365452 0.903276 -0.186112\n C 1.636032 0.091224 -0.003731\n C 2.886322 0.914791 -0.245903\n C 4.170307 0.136686 -0.072606\n O 4.168757 -1.035632 0.232261\n C 5.466327 0.827343 -0.281428\n C 5.611851 2.104574 -0.616833\n H -0.522905 0.293613 -0.007697\n H 0.291089 1.306057 -1.200570\n H 0.329530 1.749549 0.506289\n H 1.637321 -0.767745 -0.680047\n H 1.675277 -0.330067 1.004338\n H 2.915994 1.778322 0.430392\n H 2.877965 1.339743 -1.257474\n H 6.329728 0.185228 -0.133931\n H 4.762121 2.761011 -0.768363\n H 6.594212 2.542228 -0.752796"
  },
  {
    "path": "test/qm7/3779.xyz",
    "content": "15\ncharge = 0\n C 1.427265 0.743756 0.067269\n C 2.852457 0.271573 -0.164243\n C 3.291474 -0.752494 0.863367\n C 4.699746 -1.248599 0.671448\n O 5.429015 -0.876196 -0.214858\n C 5.147135 -2.233757 1.645309\n C 5.497012 -3.045795 2.458996\n H 1.129708 1.480170 -0.681992\n H 1.316170 1.208846 1.050908\n H 0.718329 -0.087389 0.014324\n H 3.541811 1.119930 -0.140265\n H 2.951375 -0.160315 -1.163836\n H 2.632932 -1.630971 0.862621\n H 3.222133 -0.353575 1.883884\n H 5.824540 -3.766773 3.171679"
  },
  {
    "path": "test/qm7/3780.xyz",
    "content": "21\ncharge = 0\n C 1.015185 -1.553296 0.130351\n C 2.316067 -0.939904 -0.358672\n C 3.262819 -1.963510 -0.963738\n C 4.599482 -1.384500 -1.404071\n O 5.290980 -0.791331 -0.314605\n C 5.465808 -2.413877 -2.116537\n C 6.765973 -1.842456 -2.653817\n H 0.351259 -0.797308 0.555958\n H 1.198995 -2.304715 0.903926\n H 0.476302 -2.046944 -0.683729\n H 2.822861 -0.428507 0.464609\n H 2.100930 -0.167939 -1.106697\n H 2.784748 -2.444722 -1.825431\n H 3.452275 -2.767322 -0.237096\n H 4.413220 -0.548092 -2.089377\n H 5.476662 -1.484518 0.326755\n H 4.883386 -2.855344 -2.932482\n H 5.675490 -3.234144 -1.416328\n H 6.573440 -1.072552 -3.406262\n H 7.377744 -2.617699 -3.120403\n H 7.349075 -1.381821 -1.854543"
  },
  {
    "path": "test/qm7/3781.xyz",
    "content": "19\ncharge = 0\n C 1.028651 0.296008 0.468819\n C 2.543805 0.205384 0.407539\n C 3.054670 -0.177739 -0.972494\n C 4.566833 -0.313399 -1.032311\n O 5.048868 -1.287294 -0.111695\n C 5.129680 -0.603209 -2.392992\n C 4.451991 -0.736731 -3.524765\n H 0.685352 0.578839 1.466531\n H 0.565271 -0.663003 0.219520\n H 0.644864 1.038721 -0.236711\n H 2.906955 -0.523514 1.136991\n H 2.981957 1.167828 0.696377\n H 2.736207 0.576091 -1.701456\n H 2.597304 -1.125251 -1.286582\n H 5.011275 0.625567 -0.677452\n H 4.799879 -2.152554 -0.451316\n H 6.209620 -0.737162 -2.398106\n H 3.375391 -0.616877 -3.573251\n H 4.957936 -0.966805 -4.455426"
  },
  {
    "path": "test/qm7/3782.xyz",
    "content": "17\ncharge = 0\n C 1.114187 0.073856 -0.186490\n C 2.630806 -0.002752 -0.130788\n C 3.140059 -0.491075 1.215189\n C 4.662750 -0.562738 1.316522\n O 5.089645 -0.831239 2.639649\n C 5.225891 -1.527493 0.370748\n C 5.670728 -2.350503 -0.382200\n H 0.769222 0.432517 -1.158740\n H 0.722832 0.752570 0.576383\n H 0.663952 -0.908014 -0.016308\n H 3.056158 0.985838 -0.339658\n H 2.997274 -0.666426 -0.920198\n H 2.728384 -1.483806 1.433204\n H 2.803811 0.177886 2.013660\n H 5.074699 0.425588 1.083437\n H 4.905730 -1.756291 2.828417\n H 6.076983 -3.072317 -1.050927"
  },
  {
    "path": "test/qm7/3783.xyz",
    "content": "19\ncharge = 0\n C 0.994984 -0.287939 0.416799\n C 2.492235 -0.076451 0.270274\n C 2.963210 -0.186453 -1.170936\n C 4.451378 0.024908 -1.307486\n O 4.800058 -0.094326 -2.672793\n C 6.096659 0.065135 -2.987380\n C 7.116626 0.324838 -2.173863\n H 0.679600 -0.204514 1.459144\n H 0.699674 -1.277765 0.058136\n H 0.433943 0.451878 -0.160701\n H 3.026984 -0.809093 0.885892\n H 2.763141 0.908261 0.668594\n H 2.442543 0.549978 -1.792319\n H 2.707097 -1.171913 -1.574439\n H 5.008252 -0.718696 -0.721346\n H 4.741260 1.019140 -0.941306\n H 6.237641 -0.048609 -4.057419\n H 7.014872 0.444560 -1.104246\n H 8.105455 0.422941 -2.599507"
  },
  {
    "path": "test/qm7/3784.xyz",
    "content": "13\ncharge = 0\n C 0.939842 -0.200325 -0.109025\n C 2.135843 0.223634 -0.518390\n C 3.396667 0.104369 0.281170\n C 4.255691 -1.045519 -0.194030\n O 4.675162 -1.902286 0.531668\n C 2.226974 0.840572 -1.855473\n O 3.251162 1.253600 -2.336926\n H 0.788949 -0.662967 0.859540\n H 0.068452 -0.086680 -0.746269\n H 3.191998 -0.032001 1.343027\n H 3.988333 1.016711 0.137184\n H 4.485371 -1.046433 -1.278632\n H 1.264855 0.905334 -2.404854"
  },
  {
    "path": "test/qm7/3785.xyz",
    "content": "13\ncharge = 0\n C 1.206891 0.103008 0.339717\n C 2.526184 -0.003509 0.181721\n C 3.157937 -0.768866 -0.867502\n C 4.479804 -0.852329 -0.994176\n O 5.020505 -1.595669 -2.012889\n C 6.362645 -1.656977 -2.105992\n O 7.141439 -1.121212 -1.379852\n H 0.779565 0.689515 1.143199\n H 0.515106 -0.394748 -0.331944\n H 3.188431 0.510013 0.875146\n H 2.525114 -1.294186 -1.577221\n H 5.198148 -0.369701 -0.343325\n H 6.622221 -2.286350 -2.967280"
  },
  {
    "path": "test/qm7/3786.xyz",
    "content": "13\ncharge = 0\n C 0.788868 0.840737 0.118967\n C 2.083413 0.577459 0.250916\n C 2.652982 -0.396470 1.185041\n C 2.060982 -1.519619 1.582542\n O 3.918900 0.040031 1.558306\n C 4.753376 -0.627724 2.368485\n O 4.566592 -1.669933 2.915641\n H 0.438235 1.555310 -0.615295\n H 0.041589 0.359962 0.740462\n H 2.810583 1.116444 -0.350251\n H 1.090526 -1.748259 1.162381\n H 2.505547 -2.204109 2.284430\n H 5.675518 -0.034439 2.452604"
  },
  {
    "path": "test/qm7/3787.xyz",
    "content": "13\ncharge = 0\n C 1.358745 0.378663 -0.556209\n C 2.172322 -0.467498 0.057188\n C 2.850080 -0.175004 1.352203\n C 2.812845 -1.339774 2.334360\n O 2.348276 -2.413189 2.084843\n C 4.319348 0.201633 1.189185\n O 4.946011 0.771151 2.035765\n H 0.894937 0.128498 -1.502885\n H 1.118421 1.349218 -0.132831\n H 2.380519 -1.438447 -0.383156\n H 2.390822 0.673205 1.874332\n H 3.275210 -1.113586 3.315699\n H 4.781466 -0.106879 0.229397"
  },
  {
    "path": "test/qm7/3788.xyz",
    "content": "13\ncharge = 0\n C 1.940113 -0.877623 -0.610734\n C 2.944559 -0.079574 -0.276581\n C 3.298814 0.311484 1.127985\n C 4.651983 -0.268533 1.473067\n O 5.670526 0.362354 1.488411\n C 4.668325 -1.782225 1.781538\n O 5.675567 -2.369916 2.034740\n H 1.740118 -1.127646 -1.645849\n H 1.274764 -1.300469 0.135789\n H 3.591301 0.325001 -1.051476\n H 2.542097 -0.068871 1.821458\n H 3.366527 1.396705 1.228381\n H 3.679607 -2.287077 1.769181"
  },
  {
    "path": "test/qm7/3789.xyz",
    "content": "15\ncharge = 0\n C 0.572283 -1.089694 -0.380422\n C 1.501294 -0.369744 0.230846\n C 2.660338 -0.934741 0.983024\n C 4.006398 -0.433348 0.490931\n O 4.237884 -0.764890 -0.885267\n C 4.701301 -1.986128 -1.131898\n O 4.950431 -2.827593 -0.317723\n H -0.252448 -0.622980 -0.906242\n H 0.601839 -2.174995 -0.373410\n H 1.435878 0.717120 0.196113\n H 2.643521 -2.026775 0.953395\n H 2.590276 -0.643930 2.039263\n H 4.812581 -0.849027 1.097530\n H 4.054425 0.656278 0.521024\n H 4.830299 -2.109445 -2.217161"
  },
  {
    "path": "test/qm7/3790.xyz",
    "content": "13\ncharge = 0\n C 0.985657 -0.206764 -0.140957\n C 2.438070 0.096856 -0.007874\n C 2.999834 1.200302 0.514148\n C 2.211219 2.316739 1.053424\n O 2.692290 3.317164 1.526912\n C 4.483058 1.306804 0.552829\n O 5.224512 0.451864 0.138669\n H 0.830573 -1.180523 -0.602870\n H 0.474978 0.541212 -0.753729\n H 0.487129 -0.212947 0.832255\n H 3.143756 -0.649227 -0.369740\n H 1.109981 2.196311 1.004973\n H 4.869623 2.241019 0.995559"
  },
  {
    "path": "test/qm7/3791.xyz",
    "content": "15\ncharge = 0\n C 0.610432 0.092484 0.209531\n C 2.000007 -0.042636 -0.305055\n C 2.525745 -1.079480 -0.952506\n C 1.849116 -2.353129 -1.316207\n O 3.868707 -0.885479 -1.299236\n C 4.648889 -1.747141 -1.956468\n O 4.378070 -2.831388 -2.377635\n H 0.613569 0.258468 1.291537\n H -0.009191 -0.780968 0.009993\n H 0.115800 0.960756 -0.237371\n H 2.664578 0.799623 -0.134571\n H 0.819264 -2.325831 -0.964831\n H 2.348230 -3.214805 -0.871271\n H 1.847237 -2.513881 -2.394912\n H 5.638438 -1.276074 -2.056388"
  },
  {
    "path": "test/qm7/3792.xyz",
    "content": "17\ncharge = 0\n C 0.983055 -0.387020 0.357041\n C 2.420877 -0.113730 0.074969\n C 2.965806 0.922256 -0.565502\n C 2.184681 2.066133 -1.140291\n O 2.533111 3.315376 -0.540570\n C 4.454778 1.002434 -0.766896\n O 5.060174 2.088877 -0.095286\n H 0.830788 -0.547938 1.428800\n H 0.661925 -1.307487 -0.141329\n H 0.316521 0.413949 0.038261\n H 3.107487 -0.876535 0.440374\n H 1.105692 1.901600 -1.074341\n H 2.432086 2.186600 -2.199329\n H 2.318507 3.255640 0.395458\n H 4.666130 1.058395 -1.847573\n H 4.930808 0.095293 -0.388131\n H 4.527476 2.869385 -0.292656"
  },
  {
    "path": "test/qm7/3793.xyz",
    "content": "15\ncharge = 0\n C 0.958047 -0.155004 -0.052456\n C 2.417106 0.040659 0.125217\n C 3.051183 1.044583 0.745466\n C 2.425421 2.224327 1.434948\n O 2.911180 3.451208 0.946205\n C 4.515913 0.986049 0.764966\n O 5.225546 1.831525 1.262386\n H 0.723528 -0.289049 -1.112903\n H 0.363471 0.672256 0.331805\n H 0.636095 -1.072952 0.450610\n H 3.047746 -0.738067 -0.305180\n H 2.608613 2.132124 2.515775\n H 1.344940 2.232765 1.290136\n H 3.862114 3.447934 1.112504\n H 4.960387 0.092243 0.278610"
  },
  {
    "path": "test/qm7/3794.xyz",
    "content": "15\ncharge = 0\n C 0.731863 -0.044958 0.111721\n C 2.196030 -0.152406 -0.089218\n C 3.086328 -0.477056 0.847997\n C 4.523020 -0.557033 0.548463\n O 5.002966 -0.341093 -0.546726\n C 5.443253 -0.931968 1.685054\n O 6.766981 -0.972871 1.274482\n H 0.384240 0.961347 -0.143597\n H 0.438649 -0.266209 1.138759\n H 0.202958 -0.729154 -0.559667\n H 2.582241 0.050499 -1.086461\n H 2.773264 -0.692954 1.866503\n H 5.115713 -1.905787 2.081957\n H 5.297084 -0.202042 2.496859\n H 6.742811 -0.740424 0.331665"
  },
  {
    "path": "test/qm7/3795.xyz",
    "content": "13\ncharge = 0\n C 0.750895 0.374747 -0.191301\n C 2.201460 0.092794 -0.286453\n C 3.168810 0.813125 0.285500\n C 4.576809 0.444889 0.126964\n O 5.000375 -0.499326 -0.503748\n C 5.606860 1.335475 0.822271\n O 5.325721 2.298908 1.476395\n H 0.224011 -0.481921 0.241833\n H 0.324838 0.519749 -1.189574\n H 0.541278 1.258334 0.412235\n H 2.505341 -0.773949 -0.871380\n H 2.955352 1.691591 0.884990\n H 6.649537 0.996084 0.658179"
  },
  {
    "path": "test/qm7/3796.xyz",
    "content": "17\ncharge = 0\n C 0.788755 1.011052 2.372674\n C 2.224598 0.609946 2.402061\n C 3.077374 0.772865 1.395421\n C 4.528522 0.371715 1.352299\n O 5.265803 1.298722 0.578318\n C 5.166198 0.234470 2.724566\n O 5.233109 1.488112 3.375845\n H 0.554452 1.707992 3.183403\n H 0.136799 0.142568 2.510600\n H 0.527304 1.486833 1.425956\n H 2.562151 0.129155 3.320071\n H 2.729170 1.241578 0.476567\n H 4.615359 -0.588778 0.828965\n H 5.475950 2.032124 1.169051\n H 6.197708 -0.099917 2.602831\n H 4.638392 -0.511192 3.332086\n H 4.329228 1.800666 3.491366"
  },
  {
    "path": "test/qm7/3797.xyz",
    "content": "15\ncharge = 0\n C 0.606593 0.064758 -0.031922\n C 2.075671 0.075925 0.207051\n C 2.990671 0.453892 -0.677072\n C 4.465009 0.477289 -0.406649\n O 5.191134 -0.177605 -1.400827\n C 4.931416 1.910693 -0.280165\n O 5.796036 2.361173 -0.983111\n H 0.198366 -0.942073 0.099421\n H 0.361172 0.407081 -1.038520\n H 0.087883 0.708350 0.685537\n H 2.410587 -0.265841 1.185978\n H 2.697999 0.778176 -1.673707\n H 4.645869 0.018019 0.580959\n H 5.831408 0.470121 -1.734370\n H 4.426877 2.520132 0.493387"
  },
  {
    "path": "test/qm7/3798.xyz",
    "content": "15\ncharge = 0\n C 0.560319 -0.196414 0.094044\n C 2.029551 -0.290840 0.308055\n C 2.856605 0.741883 0.414493\n C 4.324945 0.597679 0.609072\n O 4.746100 1.183619 1.860871\n C 4.752389 0.377112 2.919290\n O 4.479788 -0.787554 2.930491\n H 0.266271 -0.701843 -0.831264\n H 0.225991 0.841023 0.039576\n H 0.018632 -0.692387 0.905463\n H 2.445782 -1.293858 0.388394\n H 2.471360 1.758153 0.357823\n H 4.885420 1.154078 -0.144471\n H 4.622882 -0.450975 0.586049\n H 5.063274 0.952734 3.804113"
  },
  {
    "path": "test/qm7/3799.xyz",
    "content": "15\ncharge = 0\n C 0.976626 -0.033909 0.160132\n C 2.405364 0.337634 -0.062361\n C 2.853622 1.592733 -0.037895\n C 3.334928 -0.789923 -0.320540\n O 2.931731 -1.934979 -0.344352\n C 4.812865 -0.549325 -0.562236\n O 5.476495 -1.750546 -0.779453\n H 0.366850 0.851347 0.341229\n H 0.882742 -0.712442 1.011218\n H 0.578826 -0.570942 -0.704102\n H 2.183155 2.424049 0.149776\n H 3.895882 1.838424 -0.202297\n H 5.231860 -0.024335 0.307378\n H 4.924813 0.119679 -1.426710\n H 4.790760 -2.434945 -0.714798"
  },
  {
    "path": "test/qm7/3800.xyz",
    "content": "13\ncharge = 0\n C 0.955789 0.062485 0.285225\n C 2.380435 0.336306 -0.084775\n C 2.938485 1.540137 0.055276\n C 3.263418 -0.731669 -0.635936\n O 4.418237 -0.551655 -0.951715\n C 2.768626 -2.167768 -0.848963\n O 1.673928 -2.586667 -0.608372\n H 0.492522 0.975100 0.662838\n H 0.877521 -0.710876 1.051505\n H 0.376795 -0.294509 -0.568481\n H 2.373523 2.377851 0.448019\n H 3.972845 1.703407 -0.222588\n H 3.578588 -2.799230 -1.268523"
  },
  {
    "path": "test/qm7/3801.xyz",
    "content": "17\ncharge = 0\n C 1.262233 -0.365753 -0.014771\n C 2.748485 -0.354837 0.171905\n C 3.455650 -1.468652 0.336841\n C 3.370463 1.020759 0.193983\n O 3.011337 1.699278 1.399266\n C 4.879092 1.100457 -0.003414\n O 5.615613 0.645251 1.108551\n H 0.852568 -1.371510 0.085334\n H 0.995853 0.016883 -1.005893\n H 0.771016 0.286681 0.712710\n H 2.968803 -2.438451 0.335635\n H 4.527627 -1.449553 0.488876\n H 2.913803 1.609079 -0.612415\n H 3.005991 1.039892 2.099634\n H 5.134653 2.143520 -0.231176\n H 5.177966 0.489468 -0.857872\n H 5.407258 1.234707 1.839215"
  },
  {
    "path": "test/qm7/3802.xyz",
    "content": "15\ncharge = 0\n C 0.825676 0.289305 0.156609\n C 2.306472 0.436810 0.037903\n C 2.929674 1.608847 -0.015311\n C 3.094823 -0.851019 -0.065175\n O 2.665720 -1.823414 0.833990\n C 3.001248 -1.373576 -1.482468\n O 2.583196 -2.473837 -1.724818\n H 0.335113 1.262588 0.174402\n H 0.572539 -0.253964 1.069765\n H 0.414741 -0.292334 -0.675670\n H 2.379556 2.542852 0.006699\n H 4.011040 1.675161 -0.072633\n H 4.159759 -0.614102 0.094285\n H 2.430146 -2.598595 0.300893\n H 3.337096 -0.682521 -2.278461"
  },
  {
    "path": "test/qm7/3803.xyz",
    "content": "15\ncharge = 0\n C 0.617238 0.517131 -0.429953\n C 2.108841 0.460263 -0.359660\n C 2.903455 1.282967 -1.034985\n C 2.695893 -0.620669 0.488301\n O 2.194479 -0.476269 1.830441\n C 2.544450 -1.437220 2.680053\n O 3.223677 -2.388096 2.424478\n H 0.281397 1.313259 -1.094639\n H 0.189295 0.687751 0.561391\n H 0.209025 -0.432683 -0.791351\n H 2.500411 2.043371 -1.694633\n H 3.983178 1.219148 -0.955935\n H 3.785895 -0.572166 0.507494\n H 2.408850 -1.612293 0.123001\n H 2.110024 -1.223094 3.667867"
  },
  {
    "path": "test/qm7/3804.xyz",
    "content": "15\ncharge = 0\n C 0.807157 0.078822 0.305187\n C 2.215647 -0.231768 -0.084966\n C 2.555532 -1.668017 -0.308816\n C 3.092104 0.757016 -0.215134\n O 4.401098 0.496290 -0.575091\n C 5.240775 1.535130 -0.690977\n O 4.973743 2.684798 -0.512991\n H 0.106101 -0.272039 -0.459508\n H 0.648529 1.148672 0.447729\n H 0.540008 -0.433537 1.235489\n H 1.924508 -2.090888 -1.097519\n H 2.357957 -2.252259 0.595997\n H 3.598219 -1.807043 -0.588938\n H 2.865823 1.802777 -0.057571\n H 6.229490 1.153167 -0.980500"
  },
  {
    "path": "test/qm7/3805.xyz",
    "content": "15\ncharge = 0\n C 1.073306 0.041115 0.032504\n C 2.596885 0.041576 0.023848\n C 3.160490 0.343612 1.418754\n C 3.076892 -1.340241 -0.372906\n O 3.718150 -1.600564 -1.351193\n C 3.158477 1.065717 -0.943007\n O 2.496821 1.872693 -1.531410\n H 0.692685 -0.724965 0.712706\n H 0.673355 -0.143106 -0.965523\n H 0.703279 1.012050 0.364509\n H 2.883802 -0.448256 2.119822\n H 2.753108 1.284645 1.793872\n H 4.250799 0.418753 1.406311\n H 2.770666 -2.139009 0.340948\n H 4.261877 1.039669 -1.051344"
  },
  {
    "path": "test/qm7/3806.xyz",
    "content": "17\ncharge = 0\n C 1.027822 0.198095 -0.311234\n C 2.502758 0.292892 -0.663970\n C 2.772882 -0.083683 -2.111060\n C 3.039470 1.679649 -0.360701\n O 3.285983 -0.563694 0.229547\n C 3.107843 -1.877098 0.262510\n O 2.338762 -2.533082 -0.380388\n H 0.471457 0.935499 -0.894273\n H 0.874665 0.418604 0.747559\n H 0.628874 -0.791057 -0.529361\n H 2.287463 0.642294 -2.767237\n H 2.387545 -1.075022 -2.343271\n H 3.845462 -0.061130 -2.316458\n H 2.525143 2.420663 -0.975393\n H 4.108753 1.733533 -0.573850\n H 2.883366 1.931402 0.689991\n H 3.803632 -2.302364 1.003678"
  },
  {
    "path": "test/qm7/3807.xyz",
    "content": "19\ncharge = 0\n C 1.099778 0.013295 -0.038013\n C 2.624512 0.020222 -0.032060\n C 3.156064 -0.518524 -1.356031\n C 3.097485 1.463045 0.186818\n O 4.492252 1.633595 0.150434\n C 3.082872 -0.864630 1.130222\n O 4.492199 -0.931535 1.299618\n H 0.713275 0.634618 -0.849760\n H 0.694499 0.399980 0.901735\n H 0.709964 -0.998415 -0.180153\n H 2.759113 0.061096 -2.193315\n H 2.860460 -1.562075 -1.503434\n H 4.244591 -0.446951 -1.412017\n H 2.680906 1.823772 1.141302\n H 2.685695 2.098855 -0.603617\n H 4.867025 0.964703 0.737890\n H 2.666501 -1.874081 1.010235\n H 2.696571 -0.460938 2.070425\n H 4.859437 -1.439540 0.571320"
  },
  {
    "path": "test/qm7/3808.xyz",
    "content": "17\ncharge = 0\n C 0.991866 -0.077043 0.117454\n C 2.510049 0.096308 0.160458\n C 3.189624 -1.249791 0.418253\n C 3.002037 0.728325 -1.142412\n O 4.389813 0.937444 -1.177215\n C 2.830775 0.994233 1.330697\n O 3.446277 2.026862 1.273601\n H 0.720956 -0.772018 -0.681399\n H 0.482927 0.872026 -0.069904\n H 0.612000 -0.487672 1.056728\n H 2.856716 -1.978538 -0.325101\n H 2.936105 -1.642710 1.407122\n H 4.273740 -1.155130 0.344495\n H 2.455952 1.667193 -1.308629\n H 2.761638 0.058353 -1.973219\n H 4.574838 1.616010 -0.517732\n H 2.448576 0.627238 2.309911"
  },
  {
    "path": "test/qm7/3809.xyz",
    "content": "17\ncharge = 0\n C 0.909422 -0.054822 -0.208076\n C 2.418388 0.040391 -0.069266\n C 3.132962 -1.151349 -0.705410\n C 2.941162 1.363212 -0.583471\n O 2.213603 2.275325 -0.903563\n C 4.437669 1.578234 -0.671377\n O 4.737236 2.893930 -1.000774\n H 0.544944 -0.972185 0.258865\n H 0.617253 -0.068312 -1.260691\n H 0.412790 0.796059 0.257951\n H 2.674770 0.044484 1.000945\n H 2.976656 -1.168093 -1.787407\n H 2.733314 -2.082370 -0.298777\n H 4.207763 -1.144447 -0.516268\n H 4.839599 0.882076 -1.422731\n H 4.894245 1.298745 0.289048\n H 3.877743 3.313723 -1.167099"
  },
  {
    "path": "test/qm7/3810.xyz",
    "content": "15\ncharge = 0\n C 0.980735 -0.025266 -0.253951\n C 2.478502 0.113679 -0.055802\n C 3.155192 0.805317 -1.245927\n C 2.802154 0.888819 1.190981\n O 2.042723 1.622642 1.772347\n C 4.209607 0.746967 1.780873\n O 5.019406 -0.047048 1.396394\n H 0.772638 -0.597912 -1.160099\n H 0.509705 0.954756 -0.349906\n H 0.510895 -0.534862 0.589336\n H 2.947000 -0.870516 0.059609\n H 2.745096 1.807871 -1.391767\n H 2.971624 0.229683 -2.155106\n H 4.235093 0.884164 -1.111175\n H 4.391730 1.438504 2.628794"
  },
  {
    "path": "test/qm7/3811.xyz",
    "content": "19\ncharge = 0\n C 0.882099 -0.052210 -0.289960\n C 2.380210 0.116132 -0.067472\n C 2.938948 1.212444 -0.965870\n C 2.736119 0.396843 1.390370\n O 2.118111 1.595984 1.802400\n C 2.361942 -0.722810 2.344193\n O 2.674708 -0.366806 3.681709\n H 0.672025 -0.198304 -1.352193\n H 0.345031 0.838293 0.042400\n H 0.474141 -0.913292 0.243996\n H 2.881210 -0.825772 -0.328079\n H 2.478888 2.173912 -0.728067\n H 2.740651 0.991024 -2.017348\n H 4.020102 1.318117 -0.841441\n H 3.835181 0.515506 1.440890\n H 2.141410 1.595004 2.766369\n H 2.856562 -1.657752 2.051647\n H 1.282808 -0.884577 2.331741\n H 3.631263 -0.362956 3.778115"
  },
  {
    "path": "test/qm7/3812.xyz",
    "content": "17\ncharge = 0\n C 0.888747 -0.209507 0.153277\n C 2.385851 -0.155638 -0.116447\n C 2.891427 -1.464607 -0.704657\n C 2.750233 1.014408 -1.043170\n O 2.135970 0.912679 -2.290180\n C 2.425696 2.334741 -0.404384\n O 1.742182 3.161064 -0.949742\n H 0.648138 -1.048527 0.809720\n H 0.339061 -0.342552 -0.780726\n H 0.520904 0.702652 0.631696\n H 2.912342 0.025051 0.830585\n H 2.422994 -1.652813 -1.673038\n H 2.654634 -2.301452 -0.043450\n H 3.974485 -1.445659 -0.851398\n H 3.849991 1.008477 -1.160513\n H 1.676636 1.753996 -2.432480\n H 2.857998 2.514076 0.600299"
  },
  {
    "path": "test/qm7/3813.xyz",
    "content": "17\ncharge = 0\n C 0.818014 -0.067233 0.161404\n C 2.331757 -0.214432 0.101232\n C 2.739105 -1.582318 -0.425383\n C 2.904339 0.907260 -0.747245\n O 4.339883 0.879560 -0.789771\n C 4.977883 1.544096 0.169498\n O 4.475344 2.162047 1.062606\n H 0.378944 -0.851807 0.781251\n H 0.375271 -0.149752 -0.836464\n H 0.523517 0.897108 0.582641\n H 2.730416 -0.089497 1.114468\n H 2.332064 -1.748815 -1.428084\n H 2.359993 -2.375988 0.222601\n H 3.824369 -1.683786 -0.483632\n H 2.582004 1.879547 -0.370465\n H 2.592717 0.800167 -1.788991\n H 6.062480 1.444332 0.014034"
  },
  {
    "path": "test/qm7/3814.xyz",
    "content": "15\ncharge = 0\n C 0.928779 -0.027923 -0.042733\n C 2.428094 0.197413 0.153030\n C 2.975626 1.324056 -0.696962\n C 4.473076 1.332042 -0.804201\n O 5.189651 0.454301 -0.408494\n C 2.691877 0.437543 1.618231\n O 3.112630 1.460226 2.083078\n H 0.718533 -0.335695 -1.068766\n H 0.364513 0.885547 0.161300\n H 0.554293 -0.810405 0.621972\n H 2.955642 -0.732142 -0.094435\n H 2.662936 2.299785 -0.309143\n H 2.586383 1.270482 -1.722464\n H 4.900163 2.223315 -1.311470\n H 2.431802 -0.418845 2.278157"
  },
  {
    "path": "test/qm7/3815.xyz",
    "content": "17\ncharge = 0\n C 1.012310 0.714347 0.420091\n C 2.376823 0.470175 -0.203957\n C 2.369073 -0.761145 -1.126283\n C 3.685889 -1.004803 -1.856121\n O 4.808736 -0.946171 -1.009276\n C 2.854443 1.668927 -0.974071\n O 4.014837 1.954850 -1.126039\n H 0.677169 -0.171292 0.963556\n H 0.262491 0.936943 -0.344839\n H 1.033298 1.549666 1.124059\n H 3.122780 0.287069 0.575271\n H 1.564389 -0.671622 -1.866371\n H 2.128007 -1.625741 -0.499826\n H 3.792742 -0.295390 -2.686750\n H 3.670230 -2.005985 -2.294460\n H 4.996013 -0.012108 -0.854352\n H 2.063070 2.295770 -1.442732"
  },
  {
    "path": "test/qm7/3816.xyz",
    "content": "13\ncharge = 0\n C 1.072055 0.016067 -0.113714\n C 2.517274 -0.037026 -0.107187\n C 3.722101 -0.077696 -0.068176\n C 5.168937 -0.141452 -0.050626\n O 5.803979 -0.192561 0.974086\n C 5.844528 -0.196122 -1.410032\n O 5.058241 0.224421 -2.487853\n H 0.710165 0.706524 -0.879052\n H 0.692432 0.342618 0.856887\n H 0.656200 -0.972274 -0.325949\n H 6.201173 -1.231352 -1.531828\n H 6.726455 0.445391 -1.363509\n H 4.180851 -0.161529 -2.394335"
  },
  {
    "path": "test/qm7/3817.xyz",
    "content": "11\ncharge = 0\n C 0.930525 0.070815 0.037578\n C 2.372712 0.037916 -0.022250\n C 3.575951 -0.000250 -0.079023\n C 5.006333 0.004648 -0.118746\n O 5.691529 -0.862992 -0.608166\n C 5.712924 1.209182 0.511700\n O 5.148622 2.128254 1.025067\n H 0.546490 -0.843346 0.497074\n H 0.511945 0.139377 -0.969863\n H 0.580738 0.927459 0.617254\n H 6.816012 1.128045 0.435494"
  },
  {
    "path": "test/qm7/3818.xyz",
    "content": "15\ncharge = 0\n C 0.934756 -0.061361 0.072347\n C 2.384595 -0.074958 0.061280\n C 3.587190 -0.101777 0.040198\n C 5.043016 -0.090402 0.048536\n O 5.586552 0.864711 -0.858752\n C 5.596052 0.172792 1.446905\n O 6.996601 0.194860 1.425871\n H 0.538862 -1.077096 0.147252\n H 0.543492 0.383329 -0.845931\n H 0.551020 0.514345 0.917922\n H 5.427141 -1.057067 -0.293407\n H 5.032642 1.650669 -0.821156\n H 5.283358 -0.622380 2.127150\n H 5.177791 1.121008 1.818020\n H 7.246424 0.739337 0.670045"
  },
  {
    "path": "test/qm7/3819.xyz",
    "content": "13\ncharge = 0\n C 1.032050 -0.064292 -0.049432\n C 2.480754 -0.054890 -0.073275\n C 3.683618 -0.067381 -0.109894\n C 5.137585 -0.035273 -0.086413\n O 5.679909 1.144469 -0.644918\n C 5.596875 -0.161613 1.367683\n O 6.019044 -1.167539 1.854534\n H 0.624764 -0.146223 -1.059907\n H 0.640922 0.849869 0.403127\n H 0.664724 -0.912474 0.533280\n H 5.552087 -0.884989 -0.636910\n H 5.025855 1.844360 -0.565574\n H 5.516311 0.789096 1.938499"
  },
  {
    "path": "test/qm7/3820.xyz",
    "content": "13\ncharge = 0\n C 1.004369 0.085551 0.088315\n C 2.450089 0.038794 -0.002694\n C 3.649137 0.001730 -0.069206\n C 5.095699 -0.058467 -0.157723\n O 5.704268 1.235706 0.002127\n C 5.992526 1.596787 1.253635\n O 5.813290 0.944717 2.238216\n H 0.598100 0.883269 -0.538128\n H 0.682090 0.261849 1.117260\n H 0.566549 -0.858629 -0.244942\n H 5.409294 -0.394186 -1.147227\n H 5.497801 -0.737122 0.597736\n H 6.437368 2.602512 1.237960"
  },
  {
    "path": "test/qm7/3821.xyz",
    "content": "15\ncharge = 0\n C 2.193733 1.391842 -0.757578\n C 3.122162 0.233154 -0.409780\n C 3.280091 0.044686 1.061267\n C 4.442059 0.125758 1.687430\n O 4.500120 -0.054218 3.055011\n C 5.698994 0.039359 3.651307\n O 6.739995 0.266587 3.113946\n H 2.071240 1.483936 -1.839036\n H 2.588916 2.336617 -0.377810\n H 1.202263 1.246946 -0.320558\n H 4.103669 0.389055 -0.867328\n H 2.720062 -0.688656 -0.847098\n H 2.386427 -0.157446 1.647255\n H 5.394766 0.325806 1.213437\n H 5.566014 -0.129226 4.728526"
  },
  {
    "path": "test/qm7/3822.xyz",
    "content": "15\ncharge = 0\n C 1.861934 -0.981778 -1.222903\n C 1.826711 -0.059403 -0.009257\n C 2.537560 -0.617546 1.179813\n C 1.960252 -0.954289 2.326219\n O 3.891474 -0.722600 0.885318\n C 4.818178 -1.256466 1.694124\n O 4.663456 -1.724623 2.779233\n H 1.340576 -0.525233 -2.066654\n H 1.378813 -1.935957 -1.000958\n H 2.888129 -1.185561 -1.533282\n H 0.794451 0.144542 0.281370\n H 2.284005 0.902198 -0.268043\n H 0.891142 -0.806139 2.409089\n H 2.497707 -1.362907 3.165143\n H 5.786012 -1.191948 1.175188"
  },
  {
    "path": "test/qm7/3823.xyz",
    "content": "15\ncharge = 0\n C 3.502515 0.423292 2.228002\n C 3.062839 0.339767 0.773477\n C 3.319363 1.614181 -0.018345\n C 2.540681 2.816643 0.470005\n O 2.721100 3.935743 0.077185\n C 4.786699 1.957453 -0.194768\n O 5.673503 1.167560 -0.032717\n H 3.263033 -0.502095 2.755075\n H 3.002552 1.237720 2.760184\n H 4.579340 0.580052 2.303315\n H 1.993980 0.108074 0.718178\n H 3.586042 -0.482711 0.280903\n H 2.964820 1.482333 -1.054831\n H 1.752566 2.596919 1.221570\n H 4.982678 3.001061 -0.506734"
  },
  {
    "path": "test/qm7/3824.xyz",
    "content": "19\ncharge = 0\n C 2.723499 0.587007 -1.521789\n C 2.613501 0.270681 -0.039557\n C 3.191998 1.315484 0.915170\n C 2.517761 2.670504 0.775267\n O 3.042892 0.839097 2.257248\n C 4.701793 1.469530 0.759824\n O 5.391233 0.263908 0.966346\n H 2.271725 -0.211252 -2.114422\n H 3.766228 0.671815 -1.834947\n H 2.213191 1.516671 -1.783395\n H 3.116109 -0.677066 0.170178\n H 1.555380 0.135554 0.222866\n H 1.433542 2.575736 0.884877\n H 2.718851 3.123668 -0.197949\n H 2.880279 3.347368 1.551200\n H 2.150751 0.497720 2.362212\n H 5.035747 2.242497 1.466518\n H 4.944386 1.813496 -0.247541\n H 5.070431 -0.084519 1.805697"
  },
  {
    "path": "test/qm7/3825.xyz",
    "content": "17\ncharge = 0\n C 3.102080 -0.207115 1.320447\n C 2.716477 -0.227451 -0.147641\n C 2.941005 1.107958 -0.871263\n C 2.505376 1.002595 -2.332258\n O 2.231449 2.135309 -0.233954\n C 4.414987 1.437006 -0.851010\n O 4.846457 2.450778 -0.369688\n H 2.865873 -1.161575 1.794896\n H 2.558379 0.577989 1.847701\n H 4.171518 -0.025909 1.460941\n H 1.653414 -0.465210 -0.252849\n H 3.264942 -1.012166 -0.680375\n H 1.440869 0.763586 -2.364847\n H 3.052705 0.218835 -2.861821\n H 2.658794 1.953179 -2.846450\n H 2.890021 2.794486 0.032885\n H 5.087263 0.689113 -1.318405"
  },
  {
    "path": "test/qm7/3826.xyz",
    "content": "17\ncharge = 0\n C 2.707700 1.350340 -0.590275\n C 2.319390 -0.082244 -0.270322\n C 3.137612 -0.705628 0.841667\n C 2.687724 -2.103014 1.205356\n O 4.507674 -0.751493 0.373745\n C 5.466405 -0.715844 1.292063\n O 5.317642 -0.649654 2.478247\n H 2.079142 1.758206 -1.384433\n H 3.745933 1.411930 -0.921499\n H 2.596444 1.994787 0.286185\n H 2.409601 -0.709785 -1.163538\n H 1.269135 -0.126474 0.035373\n H 3.120066 -0.067511 1.729834\n H 2.739940 -2.761540 0.334942\n H 1.654466 -2.081522 1.558630\n H 3.309522 -2.515839 2.000487\n H 6.445513 -0.753514 0.790538"
  },
  {
    "path": "test/qm7/3827.xyz",
    "content": "19\ncharge = 0\n C 2.984866 1.125027 -0.277237\n C 2.794267 -0.383883 -0.308409\n C 3.433851 -1.136172 0.858798\n C 2.903767 -2.565706 0.920181\n O 3.294790 -3.275028 2.069736\n C 4.953605 -1.114572 0.749845\n O 5.617807 -1.741576 1.841286\n H 2.455739 1.601438 -1.105529\n H 4.035296 1.413640 -0.357300\n H 2.593981 1.549745 0.651616\n H 3.181598 -0.786393 -1.252365\n H 1.721408 -0.603574 -0.309363\n H 3.144891 -0.636621 1.795306\n H 3.211316 -3.096618 0.003346\n H 1.809952 -2.545919 0.925100\n H 4.248505 -3.151181 2.159032\n H 5.321403 -0.089478 0.629034\n H 5.260949 -1.676901 -0.137581\n H 5.483628 -1.200827 2.624615"
  },
  {
    "path": "test/qm7/3828.xyz",
    "content": "17\ncharge = 0\n C 3.755739 1.954490 0.132178\n C 3.036864 0.656988 -0.209164\n C 3.573012 -0.060138 -1.453403\n C 3.469450 0.744428 -2.742287\n O 3.776995 -0.022553 -3.879615\n C 4.973908 -0.548210 -1.214733\n O 5.892239 -0.419839 -1.983023\n H 3.370681 2.373694 1.063926\n H 3.625222 2.709719 -0.645154\n H 4.830730 1.798334 0.261233\n H 1.970264 0.850565 -0.356844\n H 3.102250 -0.029678 0.642055\n H 2.979282 -0.978198 -1.585977\n H 4.115591 1.629332 -2.680367\n H 2.441560 1.096203 -2.866272\n H 4.714210 -0.237447 -3.814110\n H 5.130902 -1.070411 -0.244645"
  },
  {
    "path": "test/qm7/3829.xyz",
    "content": "17\ncharge = 0\n C 0.936770 0.119289 0.346535\n C 2.391537 0.088696 -0.088490\n C 3.189629 -0.976473 0.640765\n C 4.647800 -1.015920 0.281012\n O 5.203117 -0.139518 -0.340458\n C 5.454091 -2.212532 0.733014\n O 6.798107 -2.070564 0.415043\n H 0.379742 0.887868 -0.193073\n H 0.845852 0.333879 1.415200\n H 0.443281 -0.838908 0.160235\n H 2.860225 1.061075 0.081056\n H 2.458877 -0.089173 -1.165820\n H 2.763044 -1.974321 0.481040\n H 3.137924 -0.816946 1.726856\n H 5.021793 -3.105717 0.255081\n H 5.315291 -2.342012 1.816077\n H 6.853829 -1.238113 -0.080962"
  },
  {
    "path": "test/qm7/3830.xyz",
    "content": "15\ncharge = 0\n C 0.966173 -0.019898 -0.085820\n C 2.441064 0.208165 -0.367825\n C 3.326288 -0.790183 0.350968\n C 4.788502 -0.602344 0.101308\n O 5.272681 0.250332 -0.599787\n C 5.750977 -1.571923 0.792242\n O 5.394674 -2.460043 1.512062\n H 0.346780 0.708931 -0.612448\n H 0.746657 0.068406 0.981882\n H 0.649225 -1.016651 -0.405194\n H 2.730421 1.220747 -0.072490\n H 2.634172 0.148842 -1.442750\n H 3.079226 -1.824914 0.079215\n H 3.174675 -0.761945 1.438061\n H 6.815575 -1.367612 0.557585"
  },
  {
    "path": "test/qm7/3831.xyz",
    "content": "19\ncharge = 0\n C 1.081568 0.417529 0.130321\n C 2.593045 0.528299 0.232972\n C 3.303298 0.112476 -1.045998\n C 4.816432 0.162867 -0.955476\n O 5.330365 -0.730984 0.028309\n C 5.493124 -0.123065 -2.283955\n O 6.891616 -0.099728 -2.163617\n H 0.595001 0.725775 1.058282\n H 0.773286 -0.610917 -0.078881\n H 0.690547 1.047110 -0.674073\n H 2.957508 -0.084459 1.062694\n H 2.872143 1.559868 0.474994\n H 2.980753 0.756813 -1.872739\n H 2.999057 -0.906970 -1.324725\n H 5.136151 1.153473 -0.613791\n H 4.945990 -1.599359 -0.131959\n H 5.213236 0.633483 -3.022170\n H 5.143579 -1.099663 -2.661516\n H 7.092612 -0.532950 -1.325571"
  },
  {
    "path": "test/qm7/3832.xyz",
    "content": "17\ncharge = 0\n C 1.085980 -0.327003 0.020426\n C 2.603624 -0.272408 0.031641\n C 3.136531 1.030906 0.605011\n C 4.659808 1.109874 0.559458\n O 5.141836 1.058354 -0.747901\n C 5.145214 2.353628 1.249008\n O 5.854358 3.154349 0.698574\n H 0.725730 -1.272427 -0.390942\n H 0.667379 0.479300 -0.588222\n H 0.675344 -0.225908 1.029265\n H 2.991493 -0.393936 -0.983265\n H 3.001565 -1.109600 0.617024\n H 2.802911 1.144686 1.644100\n H 2.731476 1.878914 0.040973\n H 5.062702 0.263623 1.147053\n H 5.703761 1.840710 -0.856214\n H 4.814599 2.497847 2.296611"
  },
  {
    "path": "test/qm7/3833.xyz",
    "content": "17\ncharge = 0\n C 0.997030 0.090776 -0.176546\n C 2.507560 0.081993 -0.013864\n C 2.954723 -0.597278 1.271849\n C 4.459666 -0.589052 1.418874\n O 4.873489 -1.164705 2.668926\n C 5.038782 -2.483575 2.691375\n O 4.882331 -3.235626 1.773457\n H 0.698793 0.580149 -1.106231\n H 0.514312 0.621589 0.648612\n H 0.597501 -0.926728 -0.192974\n H 2.884666 1.111213 -0.032998\n H 2.965311 -0.426485 -0.869798\n H 2.600744 -1.632695 1.285762\n H 2.508958 -0.092000 2.135503\n H 4.847327 0.430789 1.442340\n H 4.936115 -1.135826 0.602614\n H 5.353212 -2.788949 3.700399"
  },
  {
    "path": "test/qm7/3834.xyz",
    "content": "19\ncharge = 0\n C 1.306183 -0.686900 -0.185396\n C 1.597856 0.698927 0.369720\n C 1.903986 1.736735 -0.700237\n C 0.695901 2.093891 -1.545159\n O 1.006135 3.065394 -2.510892\n O 2.335514 2.965921 -0.134684\n C 3.687737 2.995955 0.236192\n H 1.167462 -1.407579 0.623026\n H 2.130478 -1.045324 -0.808517\n H 0.400026 -0.703661 -0.794539\n H 2.453043 0.638108 1.049377\n H 0.754481 1.057606 0.969205\n H 2.694805 1.360276 -1.369088\n H -0.107787 2.438523 -0.876479\n H 0.335510 1.213007 -2.079344\n H 1.473491 3.762700 -2.037753\n H 3.901473 4.001098 0.601176\n H 4.341580 2.781279 -0.619712\n H 3.916819 2.281834 1.036492"
  },
  {
    "path": "test/qm7/3835.xyz",
    "content": "17\ncharge = 0\n C 1.046474 -0.001929 0.645367\n C 2.535749 0.175581 0.405833\n C 2.906098 0.004343 -1.054663\n C 4.375329 0.174215 -1.325198\n O 5.216858 0.421612 -0.504062\n O 4.646106 0.012624 -2.629437\n C 6.015842 0.154402 -2.989535\n H 0.798645 0.124737 1.701269\n H 0.709977 -0.998034 0.343686\n H 0.461565 0.728009 0.078325\n H 3.103324 -0.540917 1.005807\n H 2.857908 1.164307 0.743642\n H 2.368047 0.719355 -1.687076\n H 2.613264 -0.984437 -1.425135\n H 6.059323 -0.004785 -4.064855\n H 6.629526 -0.583328 -2.470369\n H 6.379775 1.151556 -2.737298"
  },
  {
    "path": "test/qm7/3836.xyz",
    "content": "19\ncharge = 0\n C 0.921196 -0.083762 0.165589\n C 2.436464 -0.022730 0.079278\n C 2.931016 -0.148626 -1.342419\n O 4.339439 -0.077485 -1.349174\n C 4.877544 -0.184384 -2.620751\n C 6.259487 -0.713136 -2.715581\n C 5.102712 -1.544519 -3.207014\n H 0.581228 0.010536 1.198669\n H 0.537075 -1.031066 -0.223159\n H 0.456222 0.721828 -0.409603\n H 2.884202 -0.822488 0.677136\n H 2.803933 0.920446 0.494869\n H 2.511469 0.658554 -1.963657\n H 2.599779 -1.101009 -1.783062\n H 4.585835 0.616000 -3.300685\n H 6.720643 -1.015221 -1.783871\n H 6.932860 -0.272275 -3.439606\n H 4.816183 -2.390601 -2.594505\n H 4.972822 -1.684061 -4.273144"
  },
  {
    "path": "test/qm7/3837.xyz",
    "content": "17\ncharge = 0\n C 1.452152 1.120482 0.234691\n C 2.337762 0.136315 0.259150\n C 3.105864 -0.268496 1.468288\n O 4.476254 -0.354189 1.135772\n C 5.253122 -0.800490 2.193393\n C 6.673660 -0.376908 2.195849\n C 5.721719 0.183881 3.220582\n H 0.891056 1.357440 -0.661678\n H 1.251881 1.724254 1.114605\n H 2.532493 -0.449084 -0.636192\n H 2.753874 -1.252417 1.819873\n H 2.948434 0.447469 2.286390\n H 5.014463 -1.809144 2.530653\n H 6.976102 0.284159 1.393687\n H 7.424592 -1.089723 2.512066\n H 5.411726 1.212620 3.084355\n H 5.811526 -0.137467 4.250896"
  },
  {
    "path": "test/qm7/3838.xyz",
    "content": "15\ncharge = 0\n C 0.047034 -0.908747 -1.443773\n C 1.129802 -1.108496 -0.687559\n C 0.905317 -1.173267 0.773694\n O 1.767958 -1.346764 1.595067\n C 2.516617 -1.269784 -1.160268\n C 2.812003 -1.978825 -2.455773\n C 3.015792 -0.508315 -2.359930\n H -0.929268 -0.803639 -0.982863\n H 0.086018 -0.843154 -2.525398\n H -0.155736 -1.046002 1.076221\n H 3.222381 -1.420245 -0.352792\n H 1.960510 -2.341925 -3.019135\n H 3.682108 -2.622461 -2.486398\n H 2.304660 0.140577 -2.857421\n H 4.028106 -0.125954 -2.323672"
  },
  {
    "path": "test/qm7/3839.xyz",
    "content": "15\ncharge = 0\n C 1.283644 -0.012683 0.589583\n C 1.867363 1.127931 0.237690\n C 3.293888 1.315316 -0.115404\n O 3.682176 2.426666 -0.418898\n C 4.222500 0.159711 -0.095338\n C 5.337802 0.165508 -1.114997\n C 5.652340 0.442925 0.303396\n H 1.822884 -0.950346 0.652827\n H 0.227254 -0.046848 0.830523\n H 1.294055 2.048874 0.185208\n H 3.821069 -0.804684 0.182355\n H 5.338697 1.006704 -1.796528\n H 5.619011 -0.790223 -1.538277\n H 5.864023 1.470023 0.572393\n H 6.156994 -0.315766 0.887668"
  },
  {
    "path": "test/qm7/3840.xyz",
    "content": "15\ncharge = 0\n C 1.783445 1.261100 -2.590091\n C 2.652606 0.546098 -2.176379\n C 3.680814 -0.339133 -1.657686\n O 4.953604 0.087136 -2.090583\n C 5.966166 -0.718275 -1.586523\n C 7.292368 -0.078940 -1.421014\n C 6.484655 -0.454743 -0.206007\n H 1.017267 1.899841 -2.961287\n H 3.482907 -1.365663 -2.001315\n H 3.634526 -0.351811 -0.559301\n H 5.929192 -1.752298 -1.928257\n H 7.348666 0.973790 -1.666580\n H 8.175495 -0.656211 -1.662893\n H 6.023240 0.358581 0.340716\n H 6.807059 -1.292264 0.400101"
  },
  {
    "path": "test/qm7/3841.xyz",
    "content": "17\ncharge = 0\n C 0.317637 0.585308 -1.023153\n C 1.776486 0.290793 -0.950288\n C 2.535206 0.083989 -2.018122\n O 3.874867 -0.133415 -1.926905\n C 4.455879 -0.678994 -3.070214\n C 4.773857 0.222725 -4.220485\n C 5.866313 -0.303444 -3.327763\n H -0.267689 -0.151246 -0.463386\n H -0.038842 0.580467 -2.055826\n H 0.083237 1.565232 -0.594484\n H 2.247358 0.253834 0.028345\n H 2.135431 0.102252 -3.030921\n H 4.141396 -1.697861 -3.283515\n H 4.510098 1.266941 -4.108132\n H 4.683672 -0.169225 -5.225927\n H 6.308709 0.395208 -2.629248\n H 6.538697 -1.060393 -3.710388"
  },
  {
    "path": "test/qm7/3842.xyz",
    "content": "17\ncharge = 0\n C 3.660231 0.706936 -2.519102\n C 4.129195 0.115121 -1.235473\n C 4.693431 -1.085944 -1.114547\n O 3.894084 0.976317 -0.210409\n C 4.220445 0.547544 1.073876\n C 5.617393 0.739128 1.564691\n C 4.501407 1.622040 2.056963\n H 3.845970 0.028433 -3.350077\n H 4.175708 1.651995 -2.710597\n H 2.590341 0.925722 -2.469198\n H 4.826468 -1.697937 -1.995367\n H 5.038864 -1.476900 -0.168301\n H 3.669281 -0.332774 1.393840\n H 6.318694 1.173834 0.863894\n H 6.037289 -0.000220 2.235555\n H 4.472334 2.637199 1.682046\n H 4.141064 1.495925 3.069885"
  },
  {
    "path": "test/qm7/3843.xyz",
    "content": "17\ncharge = 0\n C 0.655331 -0.518202 -0.106464\n C 2.073265 0.014758 -0.036064\n C 3.100585 -1.030492 -0.394183\n O 2.855855 -2.167757 -0.690091\n C 2.294450 1.236573 -0.899919\n C 1.932827 2.594882 -0.384446\n C 3.372567 2.224321 -0.568483\n H 0.532472 -1.396723 0.528363\n H 0.407254 -0.818383 -1.126742\n H -0.055731 0.247629 0.208696\n H 2.312590 0.307668 0.998629\n H 4.150688 -0.664217 -0.378215\n H 2.111835 1.068235 -1.957673\n H 1.553043 2.660172 0.628667\n H 1.493272 3.304879 -1.073346\n H 3.963348 2.047425 0.322862\n H 3.921949 2.679841 -1.382501"
  },
  {
    "path": "test/qm7/3844.xyz",
    "content": "19\ncharge = 0\n C 0.451993 -0.398013 -0.055339\n C 1.955107 -0.557963 -0.107059\n C 2.441660 -1.662015 0.815387\n O 2.285144 -0.822502 -1.465083\n C 3.627824 -0.681464 -1.774568\n C 3.938820 -0.224061 -3.151973\n C 4.185338 0.693771 -1.983483\n H 0.125193 -0.161203 0.959338\n H -0.037116 -1.323695 -0.368692\n H 0.127684 0.402579 -0.722252\n H 2.432279 0.389232 0.185451\n H 2.000032 -2.618435 0.523907\n H 2.152781 -1.448695 1.847318\n H 3.528652 -1.761766 0.791798\n H 4.287355 -1.426902 -1.334917\n H 3.088080 0.002238 -3.782014\n H 4.786801 -0.661927 -3.663133\n H 3.497853 1.521717 -1.861520\n H 5.205530 0.896393 -1.681578"
  },
  {
    "path": "test/qm7/3845.xyz",
    "content": "19\ncharge = 0\n C 1.091610 -0.195211 0.134418\n C 2.594412 0.055688 0.156643\n C 2.946101 1.164814 1.140526\n O 3.274060 -1.141636 0.522393\n C 3.075678 0.426235 -1.231220\n C 4.490904 0.192087 -1.652335\n C 3.381497 -0.620234 -2.254130\n H 0.730200 -0.471468 1.130248\n H 0.858034 -1.006140 -0.557616\n H 0.546990 0.698401 -0.180288\n H 2.610193 0.907838 2.150369\n H 2.467329 2.106562 0.861086\n H 4.026536 1.317302 1.161683\n H 2.979987 -1.390723 1.402186\n H 2.610810 1.334833 -1.601355\n H 5.138192 -0.314014 -0.947712\n H 4.973802 0.943729 -2.264614\n H 3.309357 -1.653650 -1.940325\n H 3.099019 -0.429491 -3.282157"
  },
  {
    "path": "test/qm7/3846.xyz",
    "content": "19\ncharge = 0\n C 1.820505 -0.235552 -0.912598\n C 2.749475 0.391245 0.120037\n C 2.553573 1.901778 0.211394\n O 1.258608 2.282942 0.630753\n C 2.597141 -0.263136 1.470164\n C 3.274204 -1.566487 1.756343\n C 3.752731 -0.308147 2.420074\n H 1.933910 0.235905 -1.893435\n H 0.773047 -0.145410 -0.608479\n H 2.026400 -1.301753 -1.025534\n H 3.785785 0.237733 -0.212445\n H 3.238079 2.312752 0.957345\n H 2.799629 2.363931 -0.755539\n H 0.637785 2.063830 -0.067971\n H 1.619914 -0.120720 1.921054\n H 3.899002 -1.990279 0.977835\n H 2.756387 -2.301182 2.360441\n H 4.697262 0.106689 2.085772\n H 3.559243 -0.178828 3.477559"
  },
  {
    "path": "test/qm7/3847.xyz",
    "content": "17\ncharge = 0\n C 1.139410 -0.093393 0.129533\n C 2.646957 -0.001289 0.035516\n C 3.145421 1.267090 -0.613517\n O 2.392157 2.124027 -1.016866\n C 4.619362 1.405993 -0.730317\n C 5.151856 2.138035 -1.939858\n C 5.194396 2.798431 -0.616841\n H 0.836871 -1.027763 0.606182\n H 0.683729 -0.047209 -0.860628\n H 0.733687 0.737294 0.708783\n H 3.067141 -0.842760 -0.530118\n H 3.116671 -0.066182 1.025341\n H 5.213751 0.588013 -0.341038\n H 4.401929 2.480541 -2.641787\n H 6.073256 1.768373 -2.371196\n H 4.472956 3.584147 -0.430895\n H 6.146060 2.896963 -0.110585"
  },
  {
    "path": "test/qm7/3848.xyz",
    "content": "19\ncharge = 0\n C 1.072142 0.350844 -0.351436\n C 2.488494 -0.057316 -0.715241\n C 3.292951 -0.573584 0.470725\n O 2.674705 -1.705569 1.064932\n C 4.724775 -0.847758 0.099534\n C 5.748248 0.239464 0.226779\n C 5.765682 -0.924675 1.169499\n H 0.512680 0.672968 -1.232481\n H 1.075086 1.180070 0.361711\n H 0.534912 -0.479291 0.110433\n H 3.027916 0.787794 -1.155907\n H 2.468935 -0.840850 -1.484564\n H 3.282948 0.186137 1.262254\n H 2.750541 -2.440985 0.449860\n H 4.847069 -1.520936 -0.746902\n H 5.416240 1.197074 0.611754\n H 6.524604 0.306649 -0.525020\n H 5.436984 -0.760134 2.188701\n H 6.558197 -1.655290 1.067067"
  },
  {
    "path": "test/qm7/3849.xyz",
    "content": "13\ncharge = 0\n C 0.997186 -0.157669 0.135596\n C 2.235276 0.153524 -0.246583\n C 2.481032 1.465913 -0.869921\n O 3.555979 1.837900 -1.266432\n C 3.392784 -0.756696 -0.099288\n C 3.921862 -1.113940 1.219134\n O 3.137813 -2.025901 0.471433\n H 0.186834 0.551825 0.005131\n H 0.770140 -1.120288 0.577804\n H 1.580457 2.109922 -0.956890\n H 4.088179 -0.754292 -0.935192\n H 3.440499 -0.704655 2.103727\n H 4.972440 -1.372953 1.320170"
  },
  {
    "path": "test/qm7/3850.xyz",
    "content": "13\ncharge = 0\n C 1.523223 -0.161866 -0.574874\n C 1.523898 0.636596 0.488454\n C 2.609085 0.769078 1.483030\n O 2.495253 1.540643 2.407105\n C 3.866252 -0.037438 1.317002\n C 5.149034 0.628412 1.579568\n O 4.598734 -0.278918 2.500514\n H 2.348526 -0.820829 -0.816150\n H 0.678614 -0.181942 -1.254037\n H 0.676532 1.283542 0.695280\n H 3.852040 -0.870696 0.621610\n H 5.125955 1.669438 1.890563\n H 6.035646 0.289361 1.049343"
  },
  {
    "path": "test/qm7/3851.xyz",
    "content": "15\ncharge = 0\n C 0.638394 -0.302504 0.285151\n C 2.097159 -0.014659 -0.012971\n C 3.038811 -0.821094 0.851619\n O 2.690697 -1.566030 1.725874\n C 2.441312 -0.246789 -1.464578\n C 2.438023 0.837258 -2.440301\n O 3.656024 0.316452 -1.933335\n H 0.423349 -0.149680 1.342879\n H 0.391142 -1.340741 0.053674\n H -0.012072 0.346847 -0.303790\n H 2.337889 1.037075 0.199673\n H 4.114461 -0.676266 0.619466\n H 2.251873 -1.256950 -1.828693\n H 2.189310 1.843331 -2.109844\n H 2.242219 0.622752 -3.487445"
  },
  {
    "path": "test/qm7/3852.xyz",
    "content": "17\ncharge = 0\n C 1.087801 0.067120 0.033892\n C 2.567285 -0.137379 -0.258253\n C 2.806132 -0.457825 -1.729032\n O 3.303826 1.021119 0.104454\n C 3.083698 -1.286872 0.583720\n C 4.317732 -1.216065 1.355405\n O 3.047190 -1.139551 1.988431\n H 0.690150 0.893186 -0.564823\n H 0.945939 0.291890 1.092278\n H 0.509284 -0.826185 -0.212254\n H 2.443056 0.361550 -2.354435\n H 2.286067 -1.370241 -2.031543\n H 3.873980 -0.583723 -1.918201\n H 2.765734 1.792134 -0.088863\n H 2.752487 -2.264549 0.232117\n H 4.880954 -0.289081 1.351443\n H 4.878195 -2.126938 1.552285"
  },
  {
    "path": "test/qm7/3853.xyz",
    "content": "17\ncharge = 0\n C 1.254741 0.122693 -0.728916\n C 2.619878 -0.031329 -0.067695\n C 3.161688 1.314294 0.411775\n O 2.311660 1.976863 1.314105\n C 2.558960 -1.074588 1.022196\n C 3.509774 -1.187976 2.123105\n O 2.212022 -0.647288 2.343503\n H 1.308937 0.814851 -1.572131\n H 0.524642 0.519095 -0.021498\n H 0.886751 -0.836172 -1.102401\n H 3.329536 -0.411398 -0.815853\n H 3.271479 1.973523 -0.453676\n H 4.167841 1.183809 0.836812\n H 2.125591 1.351082 2.025884\n H 2.044973 -1.991740 0.733268\n H 4.327890 -0.479403 2.214026\n H 3.682838 -2.158615 2.580466"
  },
  {
    "path": "test/qm7/3854.xyz",
    "content": "15\ncharge = 0\n C 2.223482 0.723685 0.646135\n C 3.604921 0.117929 0.526766\n C 3.673941 -1.059464 -0.410686\n O 2.740109 -1.437419 -1.069601\n C 5.000443 -1.766571 -0.460428\n C 5.008710 -3.235231 -0.499361\n O 5.298177 -2.474841 -1.644981\n H 2.233053 1.580306 1.322251\n H 1.508031 -0.007439 1.025927\n H 1.859841 1.054471 -0.327510\n H 3.991016 -0.208821 1.501353\n H 4.336949 0.854670 0.169826\n H 5.846023 -1.253231 -0.006086\n H 4.050867 -3.748484 -0.518426\n H 5.847428 -3.768150 -0.058070"
  },
  {
    "path": "test/qm7/3855.xyz",
    "content": "17\ncharge = 0\n C 2.553864 1.225941 -1.714781\n C 2.733062 0.637865 -0.324667\n C 3.427949 -0.721627 -0.295503\n O 2.699463 -1.708909 -0.986150\n C 4.844732 -0.649910 -0.824427\n C 5.554892 -1.839303 -1.273761\n O 4.991833 -0.926516 -2.213199\n H 2.043581 2.189920 -1.662992\n H 1.947187 0.570294 -2.343542\n H 3.510088 1.381958 -2.219952\n H 1.757179 0.517072 0.154735\n H 3.306422 1.327952 0.305649\n H 3.481363 -1.052559 0.748664\n H 2.957573 -1.637853 -1.913988\n H 5.433381 0.197121 -0.474696\n H 5.055630 -2.802085 -1.215823\n H 6.640891 -1.857382 -1.249977"
  },
  {
    "path": "test/qm7/3856.xyz",
    "content": "21\ncharge = 0\n C 1.196665 5.153680 -0.863255\n C 2.360979 4.201317 -1.078741\n C 2.662462 3.393753 0.172616\n O 3.671703 2.428428 0.009200\n C 4.979701 2.946720 0.012261\n C 5.965087 1.801810 -0.062545\n C 5.865123 1.007289 -1.353672\n H 0.977238 5.725279 -1.767163\n H 1.410164 5.869168 -0.064010\n H 0.287952 4.611984 -0.585616\n H 3.247247 4.767186 -1.382140\n H 2.137679 3.505440 -1.893547\n H 1.766000 2.841478 0.471795\n H 2.919594 4.071504 1.002796\n H 5.143858 3.531544 0.931027\n H 5.135122 3.625166 -0.840306\n H 5.799090 1.144898 0.797280\n H 6.972271 2.217739 0.047779\n H 4.868931 0.577118 -1.467824\n H 6.591581 0.191865 -1.373613\n H 6.055662 1.644547 -2.222333"
  },
  {
    "path": "test/qm7/3857.xyz",
    "content": "13\ncharge = 0\n C 1.479898 0.770777 0.453229\n C 2.728372 0.394188 0.202518\n C 3.015562 -0.688387 -0.769511\n O 2.153849 -1.274738 -1.376080\n C 4.480594 -1.087608 -0.946498\n C 5.396970 0.029965 -1.065295\n C 6.141429 0.965047 -1.173935\n H 1.253138 1.553718 1.166963\n H 0.654232 0.293068 -0.063743\n H 3.573038 0.862375 0.696315\n H 4.538692 -1.739625 -1.820234\n H 4.753421 -1.692823 -0.071595\n H 6.805315 1.790832 -1.275334"
  },
  {
    "path": "test/qm7/3858.xyz",
    "content": "17\ncharge = 0\n C 1.083837 -0.434663 -0.550095\n C 2.267936 -0.137208 -0.037668\n C 2.967887 -0.962429 0.984892\n O 4.286550 -1.207786 0.559920\n C 5.040738 -1.893575 1.516464\n C 6.432181 -2.128844 1.041918\n C 6.913051 -1.756089 -0.133782\n H 0.596056 0.214846 -1.267403\n H 0.555540 -1.339829 -0.266601\n H 2.787052 0.768029 -0.342856\n H 2.428349 -1.906964 1.150557\n H 2.986604 -0.422808 1.947155\n H 4.569905 -2.862869 1.756744\n H 5.068332 -1.325358 2.462828\n H 7.067333 -2.653648 1.751853\n H 6.292593 -1.234626 -0.852378\n H 7.940155 -1.964659 -0.408159"
  },
  {
    "path": "test/qm7/3859.xyz",
    "content": "15\ncharge = 0\n C 0.932217 0.795301 -1.063729\n C 1.796364 0.389600 -0.146345\n C 2.617945 -0.845711 -0.261789\n O 3.968086 -0.524908 -0.011350\n C 4.783101 -1.669046 -0.014335\n C 6.161558 -1.308258 0.268050\n C 7.306839 -1.038731 0.498898\n H 0.330223 1.684981 -0.921449\n H 0.792060 0.249509 -1.991728\n H 1.931860 0.956788 0.771066\n H 2.501555 -1.293666 -1.259934\n H 2.275767 -1.591681 0.475754\n H 4.734550 -2.176837 -0.990530\n H 4.435010 -2.392208 0.740368\n H 8.321566 -0.791522 0.703971"
  },
  {
    "path": "test/qm7/3860.xyz",
    "content": "13\ncharge = 0\n C 1.109776 0.130148 0.151117\n C 2.305896 0.096380 0.076062\n C 3.754552 0.032221 0.014228\n O 4.227602 0.864847 -1.022086\n C 5.631134 0.882628 -1.102377\n C 6.220377 -0.398947 -1.484797\n C 6.704106 -1.452567 -1.794962\n H 0.047599 0.163812 0.210589\n H 4.069937 -1.006974 -0.152858\n H 4.175994 0.350979 0.980315\n H 6.070880 1.208350 -0.147367\n H 5.879091 1.636260 -1.853197\n H 7.132855 -2.385227 -2.077667"
  },
  {
    "path": "test/qm7/3861.xyz",
    "content": "17\ncharge = 0\n C 0.460371 0.704017 -1.628761\n C 1.736136 -0.046987 -1.463740\n C 2.761392 0.068182 -2.295470\n O 3.914067 -0.629350 -2.120852\n C 4.910650 -0.446030 -3.025792\n C 6.069200 -1.083070 -2.935629\n C 7.179987 -0.903078 -3.911626\n H 0.253056 1.336062 -0.759325\n H -0.392053 0.025591 -1.735955\n H 0.486711 1.348229 -2.510579\n H 1.832403 -0.723622 -0.619414\n H 2.740370 0.725219 -3.163183\n H 4.690468 0.258090 -3.826293\n H 6.214734 -1.770963 -2.107611\n H 6.912993 -0.189236 -4.694218\n H 7.442808 -1.848359 -4.397165\n H 8.087809 -0.537266 -3.421298"
  },
  {
    "path": "test/qm7/3862.xyz",
    "content": "19\ncharge = 0\n C 5.564016 -0.980376 -4.056474\n C 5.753981 0.221109 -3.190600\n C 5.175655 0.334672 -1.996510\n O 5.222270 1.350583 -1.111538\n C 5.996763 2.504699 -1.427660\n C 5.439716 3.632939 -0.588974\n C 7.467844 2.254520 -1.154072\n H 5.115677 -0.716195 -5.019833\n H 4.911140 -1.714050 -3.577819\n H 6.515824 -1.475142 -4.275983\n H 6.390490 1.010836 -3.575471\n H 4.548528 -0.463378 -1.608292\n H 5.847747 2.739409 -2.489425\n H 5.532873 3.396330 0.473576\n H 4.384902 3.797952 -0.814031\n H 5.986692 4.557367 -0.785724\n H 7.623106 2.068870 -0.088516\n H 8.060888 3.126006 -1.441258\n H 7.836097 1.391140 -1.709386"
  },
  {
    "path": "test/qm7/3863.xyz",
    "content": "17\ncharge = 0\n C 1.614527 0.564781 -0.169823\n C 2.472804 -0.221339 0.759333\n C 2.112327 -1.383502 1.281733\n O 2.881862 -2.022031 2.209955\n C 2.918954 -3.385499 2.199208\n C 3.488579 -3.896289 3.475083\n C 2.518408 -4.140928 1.178940\n H 1.366944 1.544978 0.249965\n H 0.677563 0.046354 -0.384246\n H 2.124593 0.748476 -1.120393\n H 3.442051 0.185472 1.034325\n H 1.167056 -1.872523 1.056272\n H 2.868986 -3.588152 4.321448\n H 4.486220 -3.478587 3.634584\n H 3.559431 -4.982602 3.460983\n H 2.157159 -3.720915 0.250350\n H 2.575144 -5.216985 1.260683"
  },
  {
    "path": "test/qm7/3864.xyz",
    "content": "17\ncharge = 0\n C 2.494759 -6.286101 0.050240\n C 3.488740 -5.174975 -0.026221\n C 3.132366 -3.893428 0.025119\n O 3.920942 -2.800166 -0.034030\n C 5.308067 -3.024491 -0.189050\n C 5.993974 -1.707771 -0.288852\n C 7.051220 -1.368078 0.432148\n H 2.525310 -6.915284 -0.845079\n H 1.477176 -5.901973 0.151585\n H 2.689826 -6.941848 0.904845\n H 4.533220 -5.450880 -0.125793\n H 2.092157 -3.599218 0.129056\n H 5.475062 -3.612618 -1.103863\n H 5.697451 -3.604380 0.657340\n H 5.586026 -1.019282 -1.024631\n H 7.466473 -2.037619 1.179136\n H 7.543633 -0.411789 0.301159"
  },
  {
    "path": "test/qm7/3865.xyz",
    "content": "15\ncharge = 0\n C 0.081672 0.038413 0.369877\n C 1.514386 -0.095724 -0.027368\n C 2.480946 -0.324232 0.858333\n O 3.807193 -0.466227 0.639484\n C 4.226214 -0.357479 -0.702884\n C 5.665365 -0.528910 -0.780252\n C 6.851999 -0.665930 -0.880347\n H -0.322668 1.015635 0.087852\n H -0.043103 -0.074788 1.448984\n H -0.542213 -0.716275 -0.119210\n H 1.743917 0.001434 -1.083329\n H 2.269169 -0.424224 1.918190\n H 3.946114 0.625175 -1.106677\n H 3.726980 -1.119933 -1.316523\n H 7.906229 -0.789045 -0.960622"
  },
  {
    "path": "test/qm7/3866.xyz",
    "content": "17\ncharge = 0\n C 3.212288 2.001075 2.298200\n C 4.352095 2.030081 1.342481\n C 4.905670 3.129928 0.838964\n O 4.737432 0.757848 1.028765\n C 5.938580 0.561629 0.374736\n C 7.142580 0.702487 1.240745\n C 5.927692 0.178263 -0.893025\n H 2.863793 3.009138 2.516726\n H 3.508343 1.514466 3.231431\n H 2.385134 1.421793 1.879224\n H 4.531036 4.098777 1.136591\n H 5.712382 3.090324 0.118934\n H 7.102322 -0.029958 2.052276\n H 7.183572 1.694129 1.697226\n H 8.054214 0.540383 0.666619\n H 4.995795 0.081098 -1.434690\n H 6.851962 -0.056850 -1.403713"
  },
  {
    "path": "test/qm7/3867.xyz",
    "content": "17\ncharge = 0\n C 1.504588 0.846665 0.740350\n C 2.902729 0.711077 0.244298\n C 3.627098 1.715988 -0.250623\n O 3.321349 -0.570074 0.370294\n C 4.625124 -0.874764 -0.052878\n C 4.920133 -2.318809 0.155623\n C 4.090170 -3.214625 0.666149\n H 1.156180 1.873585 0.644247\n H 1.444581 0.547285 1.790102\n H 0.837186 0.190137 0.175766\n H 3.188983 2.702396 -0.304057\n H 4.640714 1.601524 -0.606671\n H 5.351944 -0.261634 0.500496\n H 4.743512 -0.619397 -1.116452\n H 5.919207 -2.615967 -0.154577\n H 3.090818 -2.941296 0.981726\n H 4.390283 -4.249002 0.782086"
  },
  {
    "path": "test/qm7/3868.xyz",
    "content": "15\ncharge = 0\n C 0.410976 -0.038189 -0.027326\n C 1.802819 0.490311 -0.063409\n C 2.126569 1.751359 -0.352982\n O 2.681120 -0.496800 0.240422\n C 4.048886 -0.148745 0.246453\n C 4.844326 -1.314170 0.586772\n C 5.531602 -2.256139 0.864766\n H -0.306691 0.743169 -0.271376\n H 0.183358 -0.434967 0.965354\n H 0.300499 -0.860045 -0.739333\n H 1.339071 2.455469 -0.580810\n H 3.141938 2.120314 -0.374778\n H 4.230658 0.651968 0.975478\n H 4.345682 0.229341 -0.740773\n H 6.135588 -3.096966 1.112153"
  },
  {
    "path": "test/qm7/3869.xyz",
    "content": "15\ncharge = 0\n C 0.935179 -0.045495 0.042129\n C 2.353110 0.372521 -0.161719\n C 2.557345 1.563203 -0.997536\n O 1.648731 2.182266 -1.499634\n C 3.389564 -0.297283 0.385052\n C 4.802783 -0.014283 0.277169\n C 5.726103 -0.768574 0.876684\n H 0.452943 -0.251871 -0.916949\n H 0.358364 0.761038 0.502296\n H 0.869834 -0.933366 0.671429\n H 3.602009 1.887769 -1.159550\n H 3.150466 -1.170006 0.991731\n H 5.127646 0.838011 -0.309240\n H 5.447851 -1.631395 1.473699\n H 6.782871 -0.548435 0.789929"
  },
  {
    "path": "test/qm7/3870.xyz",
    "content": "13\ncharge = 0\n C 0.927777 -0.001130 -0.220799\n C 2.413590 -0.078115 -0.193754\n C 3.014990 -1.348105 0.251217\n O 2.360383 -2.304752 0.586561\n C 3.209246 0.947397 -0.553007\n C 4.623616 0.948193 -0.553200\n C 5.824774 1.024866 -0.580109\n H 0.518288 -0.197753 0.773353\n H 0.518372 -0.775222 -0.874901\n H 0.583207 0.974965 -0.562794\n H 4.120807 -1.375238 0.260982\n H 2.747007 1.876893 -0.878690\n H 6.888032 1.075950 -0.599019"
  },
  {
    "path": "test/qm7/3871.xyz",
    "content": "17\ncharge = 0\n C 1.058523 -0.195124 -0.180538\n C 2.381551 0.466099 0.164003\n C 3.038468 1.090669 -1.050745\n O 2.542405 1.167020 -2.139796\n C 2.297642 1.526988 1.241034\n C 1.248536 2.580736 1.070498\n C 3.148566 1.531991 2.262829\n H 1.209317 -0.986001 -0.916819\n H 0.359738 0.519136 -0.617362\n H 0.603582 -0.630785 0.711015\n H 3.099510 -0.286904 0.515592\n H 4.052250 1.502932 -0.853977\n H 0.244397 2.155084 1.154909\n H 1.307488 3.045950 0.081018\n H 1.350616 3.360558 1.825495\n H 3.899826 0.758509 2.380937\n H 3.116075 2.306844 3.021016"
  },
  {
    "path": "test/qm7/3872.xyz",
    "content": "19\ncharge = 0\n C 0.854321 -0.013863 -0.088708\n C 2.367150 0.026751 0.079616\n C 2.751276 0.880511 1.279523\n O 2.866207 -1.299182 0.245243\n C 3.016652 0.543995 -1.208869\n C 4.507495 0.584649 -1.174479\n C 5.242413 1.658465 -1.429754\n H 0.378400 -0.411905 0.812764\n H 0.584258 -0.655853 -0.929695\n H 0.446910 0.984470 -0.266434\n H 2.289962 0.486890 2.190872\n H 2.411707 1.911724 1.154351\n H 3.833886 0.890333 1.413143\n H 2.519194 -1.648036 1.070855\n H 2.618207 1.537766 -1.433305\n H 2.695323 -0.126384 -2.015306\n H 4.997272 -0.353459 -0.926028\n H 4.787568 2.612582 -1.680368\n H 6.325669 1.624045 -1.404611"
  },
  {
    "path": "test/qm7/3873.xyz",
    "content": "17\ncharge = 0\n C 0.871928 0.163178 -0.241030\n C 2.382087 0.128198 -0.042120\n C 2.876247 1.420269 0.588895\n O 2.734229 -0.984308 0.769136\n C 3.057220 -0.132569 -1.396592\n C 4.509129 -0.112456 -1.368992\n C 5.709152 -0.087087 -1.363214\n H 0.367822 0.295265 0.720325\n H 0.525089 -0.774256 -0.680678\n H 0.571607 0.988622 -0.891220\n H 2.384780 1.580761 1.553562\n H 2.651779 2.282253 -0.044048\n H 3.954517 1.376514 0.747327\n H 2.432891 -0.809675 1.664897\n H 2.701733 0.613094 -2.114822\n H 2.717924 -1.109692 -1.755030\n H 6.773076 -0.073731 -1.354206"
  },
  {
    "path": "test/qm7/3874.xyz",
    "content": "21\ncharge = 0\n C 1.849213 -0.107690 -0.938436\n C 3.355238 -0.104841 -0.788026\n C 4.036112 0.668814 -1.905003\n O 3.646511 0.470197 0.474130\n C 4.872351 0.068183 1.060855\n C 5.312080 1.185794 1.981902\n C 4.710968 -1.248579 1.802382\n H 1.556071 -0.527726 -1.903210\n H 1.466241 0.914086 -0.876748\n H 1.384090 -0.694483 -0.144533\n H 3.713670 -1.144861 -0.805323\n H 3.667177 1.697276 -1.925217\n H 3.833336 0.208163 -2.875188\n H 5.119639 0.697242 -1.769355\n H 5.629071 -0.057635 0.272211\n H 4.551186 1.359875 2.746909\n H 5.451864 2.112714 1.423129\n H 6.250079 0.931659 2.480624\n H 3.986693 -1.134141 2.612680\n H 5.663169 -1.571419 2.230943\n H 4.358351 -2.041137 1.138491"
  },
  {
    "path": "test/qm7/3875.xyz",
    "content": "19\ncharge = 0\n C 1.209627 0.795839 0.008259\n C 2.015535 0.117094 1.099310\n C 2.702063 1.110722 2.009442\n O 1.168604 -0.670036 1.934102\n C 0.785389 -1.901051 1.527846\n C -0.096854 -2.521985 2.557472\n C 1.129889 -2.504642 0.388177\n H 1.869343 1.360072 -0.655119\n H 0.492122 1.490995 0.451103\n H 0.659976 0.069508 -0.591397\n H 2.770196 -0.542310 0.653916\n H 1.963042 1.747065 2.501857\n H 3.376656 1.747795 1.433723\n H 3.281043 0.596185 2.777945\n H 0.423789 -2.578922 3.516988\n H -0.402401 -3.523104 2.257718\n H -0.988993 -1.908465 2.709041\n H 1.756500 -2.050878 -0.366094\n H 0.767254 -3.504370 0.196300"
  },
  {
    "path": "test/qm7/3876.xyz",
    "content": "19\ncharge = 0\n C 0.868405 0.499832 1.976955\n C 1.554028 -0.286498 0.871685\n C 2.796988 -0.990925 1.369176\n O 0.709486 -1.289503 0.333179\n C -0.289793 -0.810701 -0.533092\n C -1.089466 -1.964040 -1.032115\n C -1.359674 -2.188925 -2.308764\n H 1.543834 1.259202 2.378288\n H 0.581330 -0.171046 2.790631\n H -0.027503 1.012318 1.621009\n H 1.834254 0.405740 0.061163\n H 2.535495 -1.701594 2.157087\n H 3.511522 -0.272196 1.775964\n H 3.276127 -1.540893 0.557794\n H 0.157323 -0.262803 -1.376443\n H -0.957624 -0.111138 -0.006175\n H -1.471788 -2.632753 -0.264713\n H -0.976928 -1.541062 -3.091530\n H -1.975236 -3.024697 -2.620307"
  },
  {
    "path": "test/qm7/3877.xyz",
    "content": "17\ncharge = 0\n C 0.680798 0.667993 0.363297\n C 1.982636 -0.034665 0.709442\n C 2.353940 0.145551 2.164215\n O 1.910148 -1.435159 0.488745\n C 1.889937 -1.800736 -0.866577\n C 2.030428 -3.242055 -0.996248\n C 2.142222 -4.428147 -1.133082\n H 0.759482 1.735452 0.581770\n H -0.138296 0.253629 0.956410\n H 0.426000 0.568902 -0.693812\n H 2.789072 0.373738 0.078267\n H 1.572937 -0.269237 2.805942\n H 2.470665 1.204796 2.402144\n H 3.289692 -0.369101 2.386858\n H 2.712690 -1.308845 -1.409733\n H 0.954269 -1.494043 -1.355570\n H 2.242189 -5.481673 -1.246078"
  },
  {
    "path": "test/qm7/3878.xyz",
    "content": "17\ncharge = 0\n C 1.015201 -0.046906 0.006042\n C 2.488098 -0.058291 0.260052\n C 2.887629 -0.472838 1.645843\n O 2.410578 0.429784 2.631759\n C 3.364711 0.297691 -0.692589\n C 4.809014 0.344726 -0.599288\n C 5.597626 0.702963 -1.613854\n H 0.603704 -1.059914 0.081690\n H 0.777506 0.346557 -0.983029\n H 0.497701 0.554272 0.758629\n H 3.969839 -0.606874 1.732723\n H 2.422579 -1.433440 1.888409\n H 2.779551 1.295585 2.435803\n H 2.960501 0.588444 -1.661312\n H 5.273160 0.077329 0.345350\n H 5.184937 0.977644 -2.579530\n H 6.675454 0.731589 -1.512089"
  },
  {
    "path": "test/qm7/3879.xyz",
    "content": "15\ncharge = 0\n C 0.876414 -0.149911 -0.014185\n C 2.365147 -0.105661 -0.079819\n C 2.958344 0.815121 -1.105284\n O 2.571998 2.163037 -0.897543\n C 3.130511 -0.839448 0.742063\n C 4.547924 -0.852860 0.752585\n C 5.750308 -0.895916 0.806562\n H 0.470286 0.858172 0.103217\n H 0.522660 -0.773490 0.807501\n H 0.464715 -0.542939 -0.950421\n H 2.576262 0.552539 -2.096913\n H 4.047556 0.710203 -1.125825\n H 2.966790 2.455483 -0.071370\n H 2.649748 -1.489858 1.469149\n H 6.813206 -0.930953 0.845773"
  },
  {
    "path": "test/qm7/3880.xyz",
    "content": "19\ncharge = 0\n C 1.268960 0.070758 -0.248568\n C 2.502635 -0.527527 0.415341\n C 2.791778 0.184500 1.740801\n O 3.996238 -0.227431 2.333890\n C 2.404114 -2.015272 0.647223\n C 1.135222 -2.550077 1.236581\n C 3.437928 -2.813289 0.381457\n H 1.431553 1.128268 -0.469809\n H 0.388371 0.000484 0.395363\n H 1.038683 -0.436090 -1.188264\n H 3.371267 -0.350153 -0.228003\n H 1.942186 0.045115 2.427664\n H 2.884334 1.258305 1.556151\n H 4.031402 -1.189749 2.273103\n H 0.303074 -2.444688 0.534134\n H 0.850576 -2.005424 2.142184\n H 1.232895 -3.606236 1.489279\n H 4.347641 -2.427039 -0.066202\n H 3.398822 -3.879335 0.580056"
  },
  {
    "path": "test/qm7/3881.xyz",
    "content": "19\ncharge = 0\n C 1.026418 -0.496933 0.430520\n C 2.331834 -0.421940 -0.344907\n C 2.530961 -1.661196 -1.208034\n O 2.579324 -2.862163 -0.464052\n C 2.398039 0.850212 -1.196700\n C 3.741917 1.127297 -1.785561\n C 3.998448 1.302098 -3.074541\n H 0.958391 -1.432567 0.987523\n H 0.171495 -0.452232 -0.251913\n H 0.934502 0.333537 1.135025\n H 3.163654 -0.385230 0.375022\n H 3.429736 -1.546199 -1.826805\n H 1.680390 -1.769333 -1.889244\n H 3.379924 -2.853920 0.066382\n H 2.113482 1.695761 -0.557853\n H 1.646136 0.798041 -1.992879\n H 4.564637 1.196421 -1.073973\n H 3.212291 1.242638 -3.821283\n H 4.999631 1.515015 -3.431113"
  },
  {
    "path": "test/qm7/3882.xyz",
    "content": "17\ncharge = 0\n C 0.952873 -0.360873 -0.262566\n C 2.374536 0.065723 0.062160\n C 2.460608 1.565412 0.314948\n O 2.083658 2.338529 -0.805097\n C 2.911094 -0.716681 1.268491\n C 4.327367 -0.514259 1.526393\n C 5.500774 -0.348944 1.721589\n H 0.550394 0.239514 -1.079528\n H 0.300458 -0.223083 0.605813\n H 0.907297 -1.413604 -0.552501\n H 3.021523 -0.165262 -0.794537\n H 3.470483 1.827036 0.654073\n H 1.764492 1.840004 1.114558\n H 2.761847 2.242223 -1.478285\n H 2.731231 -1.785212 1.110065\n H 2.337863 -0.441160 2.162406\n H 6.539692 -0.205365 1.902088"
  },
  {
    "path": "test/qm7/3883.xyz",
    "content": "17\ncharge = 0\n C 1.123571 0.202744 -0.178727\n C 2.631722 0.149103 -0.073333\n C 3.137245 -0.662325 1.096394\n O 2.382714 -1.212092 1.868188\n C 4.611338 -0.739506 1.234945\n C 5.182163 -1.423651 2.224423\n C 6.641212 -1.562734 2.451290\n H 0.815143 0.800233 -1.038795\n H 0.685634 0.638946 0.720340\n H 0.704779 -0.799052 -0.285507\n H 3.064369 1.154212 0.015014\n H 3.083340 -0.270717 -0.981641\n H 5.217226 -0.216725 0.498804\n H 4.513737 -1.922056 2.924513\n H 7.227324 -1.030267 1.700729\n H 6.932930 -2.618012 2.438497\n H 6.913753 -1.183091 3.441478"
  },
  {
    "path": "test/qm7/3884.xyz",
    "content": "19\ncharge = 0\n C 1.093429 -0.612330 -0.142548\n C 2.522558 -0.290903 -0.521147\n C 3.374084 -1.501339 -0.811065\n O 2.937929 -2.624556 -0.742711\n C 4.824689 -1.246569 -1.198379\n C 5.745657 -1.901139 -0.173872\n C 5.078985 -1.792111 -2.599776\n H 0.527935 0.300307 0.054954\n H 1.058927 -1.240008 0.749212\n H 0.593646 -1.162473 -0.941275\n H 3.031852 0.280469 0.266287\n H 2.571512 0.357214 -1.406269\n H 4.998288 -0.164880 -1.197426\n H 5.555446 -2.975498 -0.134011\n H 5.592857 -1.492773 0.828413\n H 6.791862 -1.743148 -0.446063\n H 4.870327 -2.863446 -2.626533\n H 6.121030 -1.633554 -2.887178\n H 4.445805 -1.305072 -3.345803"
  },
  {
    "path": "test/qm7/3885.xyz",
    "content": "17\ncharge = 0\n C 1.632060 -0.118213 -0.289726\n C 3.064506 -0.554103 -0.059683\n C 4.049906 0.592706 -0.130968\n O 3.675982 1.723248 -0.352381\n C 5.507692 0.330046 0.074411\n C 6.395287 1.527712 -0.015911\n C 5.965711 -0.897093 0.320514\n H 0.957481 -0.974516 -0.229625\n H 1.515659 0.345110 -1.270404\n H 1.322136 0.618503 0.452662\n H 3.364828 -1.309216 -0.794573\n H 3.172535 -1.037553 0.917587\n H 6.104243 2.279576 0.721386\n H 6.296681 2.007718 -0.992375\n H 7.438615 1.254684 0.144558\n H 5.310696 -1.757118 0.383390\n H 7.024490 -1.080591 0.468519"
  },
  {
    "path": "test/qm7/3886.xyz",
    "content": "15\ncharge = 0\n C 2.565220 -1.320156 -0.745148\n C 2.314941 0.000533 -0.025432\n C 2.785948 1.192599 -0.820943\n O 2.035951 2.052463 -1.221086\n C 4.210020 1.252048 -1.088564\n C 5.396121 1.297064 -1.297283\n C 6.815644 1.378510 -1.564591\n H 2.225493 -2.157248 -0.132713\n H 3.627601 -1.462066 -0.952877\n H 2.026061 -1.356294 -1.694237\n H 2.848185 0.003504 0.931828\n H 1.252115 0.148695 0.173498\n H 7.360046 0.562128 -1.085004\n H 7.219963 2.324986 -1.197012\n H 7.003891 1.331846 -2.640236"
  },
  {
    "path": "test/qm7/3887.xyz",
    "content": "17\ncharge = 0\n C 1.180740 0.339692 -0.130877\n C 2.610761 0.081019 0.291037\n C 3.153955 -1.249795 -0.162248\n O 2.477144 -2.073104 -0.724797\n C 4.634184 -1.499113 0.093701\n C 5.413919 -1.196995 -1.147937\n C 6.356041 -0.269404 -1.242957\n H 0.833981 1.304382 0.244203\n H 0.516392 -0.438293 0.247596\n H 1.089486 0.340420 -1.218233\n H 2.717199 0.111049 1.383621\n H 3.293333 0.856108 -0.079068\n H 4.740061 -2.556975 0.351817\n H 4.996700 -0.888442 0.924118\n H 5.149320 -1.790685 -2.019639\n H 6.643587 0.339905 -0.391495\n H 6.881017 -0.092351 -2.174344"
  },
  {
    "path": "test/qm7/3888.xyz",
    "content": "15\ncharge = 0\n C 1.243258 0.294416 0.427679\n C 2.671330 0.246102 -0.070488\n C 2.913753 -0.816104 -1.104569\n O 2.040917 -1.515564 -1.548104\n C 4.354053 -1.040694 -1.577557\n C 5.267798 0.076625 -1.444019\n C 6.023571 1.003632 -1.343609\n H 1.120890 1.087456 1.167475\n H 0.954965 -0.652574 0.886888\n H 0.549404 0.478841 -0.393592\n H 3.387169 0.085086 0.745382\n H 2.981688 1.200170 -0.513487\n H 4.301531 -1.382279 -2.614241\n H 4.728459 -1.892284 -0.994873\n H 6.695914 1.824170 -1.256173"
  },
  {
    "path": "test/qm7/3889.xyz",
    "content": "19\ncharge = 0\n C 1.399496 0.674661 0.321606\n C 2.717507 0.249738 -0.302028\n C 3.281684 -1.014167 0.327956\n O 2.365385 -2.101926 0.231252\n C 4.620931 -1.447996 -0.188398\n C 5.346620 -0.859919 -1.132748\n C 6.664660 -1.355335 -1.621534\n H 0.998274 1.563076 -0.170894\n H 1.525191 0.910748 1.382034\n H 0.658955 -0.123129 0.246629\n H 3.453871 1.053513 -0.199550\n H 2.586600 0.081833 -1.378036\n H 3.371248 -0.844879 1.409049\n H 2.375332 -2.402283 -0.682857\n H 4.991805 -2.365308 0.267789\n H 4.980392 0.054725 -1.594045\n H 6.958551 -2.277462 -1.116790\n H 7.449927 -0.610395 -1.457288\n H 6.638273 -1.546794 -2.699035"
  },
  {
    "path": "test/qm7/3890.xyz",
    "content": "21\ncharge = 0\n C 0.843246 -0.014012 -0.145100\n C 2.329661 0.010964 0.167797\n C 3.072176 1.125190 -0.557776\n O 2.585652 2.402436 -0.173859\n C 4.599578 1.031398 -0.433935\n C 5.274190 2.027011 -1.366934\n C 5.092956 1.215709 0.995985\n H 0.330195 -0.793747 0.422203\n H 0.670143 -0.206618 -1.207543\n H 0.378595 0.943942 0.095431\n H 2.786433 -0.947986 -0.100840\n H 2.477565 0.126084 1.248700\n H 2.827486 1.057159 -1.624777\n H 2.696235 2.487525 0.777622\n H 4.870331 0.018092 -0.757829\n H 4.989245 3.049313 -1.107428\n H 4.984263 1.855847 -2.407015\n H 6.362605 1.950157 -1.304148\n H 4.862250 2.219392 1.367894\n H 6.178973 1.106807 1.041648\n H 4.662011 0.486515 1.685693"
  },
  {
    "path": "test/qm7/3891.xyz",
    "content": "19\ncharge = 0\n C 1.049845 0.235600 -0.009724\n C 2.492083 -0.096979 -0.352536\n C 3.281519 -0.569946 0.857066\n O 2.693784 -1.732923 1.436199\n C 4.757282 -0.812072 0.630489\n C 5.546431 -1.068766 1.876243\n C 5.316275 -0.822964 -0.575793\n H 0.492274 0.535045 -0.899738\n H 0.997024 1.059004 0.708042\n H 0.547051 -0.624029 0.436129\n H 2.988495 0.781490 -0.776192\n H 2.520597 -0.874502 -1.125518\n H 3.186705 0.189946 1.643883\n H 2.831191 -2.457706 0.817801\n H 5.550053 -0.180013 2.516514\n H 6.580418 -1.331734 1.650086\n H 5.094753 -1.873414 2.461464\n H 4.751756 -0.627136 -1.479113\n H 6.375156 -1.024811 -0.697903"
  },
  {
    "path": "test/qm7/3892.xyz",
    "content": "17\ncharge = 0\n C 2.863595 0.561260 1.345519\n C 2.502524 0.099004 -0.054287\n C 3.057478 -1.281600 -0.403777\n O 2.540068 -1.749705 -1.638676\n C 4.520159 -1.302620 -0.392554\n C 5.723237 -1.297530 -0.414947\n C 7.173615 -1.310755 -0.435777\n H 2.432111 1.541827 1.556286\n H 3.946114 0.634868 1.470281\n H 2.487362 -0.134958 2.100555\n H 2.868303 0.816068 -0.797432\n H 1.416895 0.039624 -0.172692\n H 2.693384 -1.998285 0.341710\n H 3.011497 -1.296088 -2.343444\n H 7.544883 -1.858059 -1.305825\n H 7.571376 -1.796805 0.458608\n H 7.579140 -0.296895 -0.477338"
  },
  {
    "path": "test/qm7/3893.xyz",
    "content": "19\ncharge = 0\n C 1.147449 0.130190 0.567423\n C 2.567821 0.552290 0.235798\n C 3.106040 -0.132799 -1.014614\n O 2.324472 0.168874 -2.153037\n C 4.587862 0.166995 -1.285114\n C 4.839239 1.610450 -1.573270\n C 5.041023 2.110150 -2.787334\n H 0.768111 0.661433 1.443110\n H 1.096152 -0.941585 0.779873\n H 0.480270 0.333139 -0.272064\n H 3.234486 0.325327 1.075994\n H 2.606805 1.638250 0.091789\n H 3.007134 -1.216375 -0.882874\n H 2.577643 1.051645 -2.448676\n H 4.900568 -0.438041 -2.140422\n H 5.174891 -0.153324 -0.417890\n H 4.820630 2.293051 -0.726199\n H 5.080859 1.468806 -3.663011\n H 5.193556 3.171532 -2.947361"
  },
  {
    "path": "test/qm7/3894.xyz",
    "content": "17\ncharge = 0\n C 1.003814 0.136429 0.238712\n C 2.513721 0.110277 0.081635\n C 2.960312 -0.519675 -1.229585\n O 2.434462 0.153166 -2.352142\n C 4.489164 -0.632866 -1.336607\n C 5.130025 0.669034 -1.421866\n C 5.613823 1.764713 -1.516681\n H 0.712418 0.627189 1.169765\n H 0.591219 -0.876463 0.253178\n H 0.536809 0.671071 -0.590028\n H 2.968928 -0.446640 0.908624\n H 2.919990 1.127059 0.135710\n H 2.554258 -1.535163 -1.291595\n H 2.872575 1.010698 -2.406494\n H 4.735242 -1.208924 -2.233718\n H 4.881661 -1.184597 -0.476324\n H 6.064698 2.725981 -1.592672"
  },
  {
    "path": "test/qm7/3895.xyz",
    "content": "19\ncharge = 0\n C 1.811496 0.831234 -1.138894\n C 2.537692 -0.030608 -0.110495\n C 3.104550 0.765204 1.025145\n O 2.219775 1.479670 1.791211\n C 1.070790 0.799043 2.240860\n C 4.410699 0.888842 1.261142\n C 5.024093 1.693593 2.354118\n H 1.390029 0.215085 -1.936428\n H 2.497228 1.551667 -1.590085\n H 0.996217 1.397182 -0.683411\n H 3.360485 -0.568379 -0.586059\n H 1.854915 -0.799211 0.270385\n H 0.554035 1.480285 2.916578\n H 1.334462 -0.112842 2.788910\n H 0.391498 0.538176 1.422043\n H 5.079215 0.373810 0.578473\n H 4.261853 2.113530 3.009787\n H 5.617152 2.521793 1.951683\n H 5.705116 1.084525 2.957038"
  },
  {
    "path": "test/qm7/3896.xyz",
    "content": "19\ncharge = 0\n C 1.866440 0.024662 1.606662\n C 3.022638 0.920774 1.200795\n C 4.309782 0.162761 0.910569\n O 5.222334 1.107250 0.381854\n C 6.365125 0.531202 -0.193433\n C 4.867707 -0.493540 2.137201\n C 5.026255 -1.799243 2.296622\n H 0.966386 0.613991 1.793031\n H 2.092798 -0.538186 2.514913\n H 1.631065 -0.698563 0.820636\n H 3.227940 1.660362 1.981867\n H 2.770136 1.484285 0.297940\n H 4.108399 -0.613506 0.152972\n H 6.973107 1.347104 -0.585220\n H 6.099064 -0.141855 -1.020867\n H 6.955875 -0.036560 0.535396\n H 5.149893 0.192188 2.935046\n H 4.757760 -2.500216 1.511617\n H 5.422588 -2.218909 3.214379"
  },
  {
    "path": "test/qm7/3897.xyz",
    "content": "17\ncharge = 0\n C 2.893612 -1.974946 1.249527\n C 2.456342 -0.797691 0.398122\n C 2.917981 -0.892874 -1.050683\n O 2.340004 0.185265 -1.749197\n C 2.524935 0.124872 -3.140578\n C 4.381308 -0.896632 -1.160771\n C 5.579132 -0.894192 -1.245324\n H 2.525302 -1.867760 2.271519\n H 3.982074 -2.052927 1.291426\n H 2.505268 -2.918186 0.855122\n H 2.833738 0.141297 0.811665\n H 1.365808 -0.722848 0.373903\n H 2.550780 -1.842144 -1.477660\n H 2.004668 0.981635 -3.568333\n H 2.099065 -0.797314 -3.559814\n H 3.585857 0.176343 -3.411578\n H 6.641045 -0.889327 -1.320435"
  },
  {
    "path": "test/qm7/3898.xyz",
    "content": "19\ncharge = 0\n C 0.808083 -0.323095 0.131876\n C 2.279439 -0.027175 -0.102354\n C 2.915373 0.642548 1.092092\n O 4.275043 0.885655 0.802984\n C 5.010295 1.483806 1.762569\n C 4.624315 1.886061 2.971546\n C 5.558901 2.539112 3.934792\n H 0.361218 -0.806767 -0.738620\n H 0.242830 0.592488 0.327003\n H 0.666011 -0.988340 0.988113\n H 2.403097 0.620491 -0.975430\n H 2.823859 -0.951334 -0.318139\n H 2.835422 0.005016 1.983954\n H 2.410575 1.591933 1.320352\n H 6.033833 1.616023 1.423462\n H 3.597882 1.745886 3.293508\n H 6.562602 2.631676 3.513393\n H 5.640780 1.969320 4.866115\n H 5.219240 3.543498 4.207864"
  },
  {
    "path": "test/qm7/3899.xyz",
    "content": "21\ncharge = 0\n C 1.137443 -0.328880 -1.460840\n C 2.566629 0.182041 -1.519107\n C 2.669892 1.638156 -1.125213\n O 4.014238 2.036846 -1.198198\n C 4.240151 3.421979 -1.015976\n C 4.066432 3.844969 0.433722\n C 5.639296 3.702582 -1.519194\n H 1.082511 -1.380560 -1.748623\n H 0.485122 0.232231 -2.135985\n H 0.722866 -0.240949 -0.452637\n H 2.973696 0.063729 -2.527819\n H 3.207517 -0.404252 -0.853571\n H 2.268662 1.774726 -0.109676\n H 2.056199 2.257348 -1.800367\n H 3.517541 3.977064 -1.636908\n H 4.764278 3.295459 1.070880\n H 3.052662 3.661413 0.794536\n H 4.267257 4.913302 0.543906\n H 6.369981 3.143559 -0.929373\n H 5.872473 4.766475 -1.439114\n H 5.738951 3.400031 -2.562842"
  },
  {
    "path": "test/qm7/3900.xyz",
    "content": "19\ncharge = 0\n C 0.219391 0.222678 -0.680629\n C 1.312298 0.165978 0.372797\n C 2.646288 -0.217390 -0.222395\n O 3.607200 -0.249272 0.811280\n C 4.878262 -0.574582 0.484072\n C 5.744261 -0.556368 1.696938\n C 5.310135 -0.871504 -0.742971\n H -0.738815 0.500572 -0.237877\n H 0.087886 -0.745540 -1.171640\n H 0.450521 0.958178 -1.456163\n H 1.052955 -0.557841 1.151242\n H 1.413561 1.136221 0.868300\n H 2.952115 0.507125 -0.989487\n H 2.588076 -1.203150 -0.703818\n H 5.730581 0.435304 2.157016\n H 6.771321 -0.816946 1.446440\n H 5.368693 -1.263969 2.440926\n H 4.668740 -0.880140 -1.612298\n H 6.352333 -1.117654 -0.888041"
  },
  {
    "path": "test/qm7/3901.xyz",
    "content": "19\ncharge = 0\n C 0.816440 0.071407 0.176283\n C 2.321349 -0.021576 -0.007922\n C 2.711765 -1.130634 -0.956714\n O 4.110509 -1.163831 -1.082258\n C 4.555148 -2.186067 -1.938507\n C 6.044018 -2.211257 -1.943401\n C 6.786180 -2.230756 -3.039872\n H 0.552778 0.877924 0.863093\n H 0.406236 -0.856712 0.584159\n H 0.309642 0.267445 -0.772804\n H 2.812830 -0.196959 0.953790\n H 2.717185 0.922614 -0.393773\n H 2.245784 -0.968806 -1.942620\n H 2.342796 -2.100095 -0.582509\n H 4.171206 -2.038001 -2.959356\n H 4.169422 -3.157567 -1.583732\n H 6.513136 -2.231612 -0.962702\n H 6.337393 -2.198937 -4.028062\n H 7.867581 -2.283680 -2.992984"
  },
  {
    "path": "test/qm7/3902.xyz",
    "content": "17\ncharge = 0\n C 0.829876 0.002167 0.092629\n C 2.348076 0.035010 0.051317\n C 2.877176 1.397072 -0.329251\n O 4.284040 1.356229 -0.347790\n C 4.840298 2.596708 -0.695560\n C 6.291358 2.518448 -0.704607\n C 7.489828 2.483098 -0.720100\n H 0.466395 -0.989359 0.368602\n H 0.398177 0.252632 -0.880399\n H 0.434572 0.713475 0.823136\n H 2.725826 -0.698573 -0.666964\n H 2.761961 -0.239491 1.026056\n H 2.530775 2.156920 0.390454\n H 2.494769 1.693008 -1.319967\n H 4.524810 3.375935 0.016487\n H 4.489198 2.913306 -1.690667\n H 8.553352 2.444014 -0.731697"
  },
  {
    "path": "test/qm7/3903.xyz",
    "content": "19\ncharge = 0\n C -0.307927 1.036352 1.109360\n C 0.806262 0.764189 0.113140\n C 1.952268 0.002888 0.736942\n O 2.942150 -0.232022 -0.233990\n C 4.059156 -0.927430 0.263538\n C 5.077249 -1.001977 -0.846410\n O 5.492296 0.276887 -1.261205\n H -1.126956 1.586717 0.642778\n H 0.049317 1.630346 1.955103\n H -0.720546 0.106018 1.509116\n H 1.189724 1.705255 -0.293003\n H 0.425264 0.188255 -0.735591\n H 1.594192 -0.955432 1.145881\n H 2.378348 0.573477 1.577527\n H 3.775112 -1.939652 0.590353\n H 4.483864 -0.393638 1.126838\n H 4.653330 -1.571980 -1.685291\n H 5.965344 -1.531786 -0.493635\n H 4.689973 0.781851 -1.428363"
  },
  {
    "path": "test/qm7/3904.xyz",
    "content": "13\ncharge = 0\n C 1.211249 -0.512651 -0.474065\n C 2.470227 -0.092554 -0.416893\n C 2.954250 0.710894 0.732004\n O 2.230326 1.065003 1.634345\n C 4.415579 1.112049 0.733761\n C 4.551587 2.618290 0.753235\n O 5.326827 3.222941 0.069952\n H 0.843756 -1.102530 -1.305073\n H 0.521126 -0.265836 0.325919\n H 3.179098 -0.329571 -1.203411\n H 4.991125 0.702917 -0.095762\n H 4.837630 0.752395 1.679931\n H 3.869418 3.129463 1.460958"
  },
  {
    "path": "test/qm7/3905.xyz",
    "content": "15\ncharge = 0\n C -0.225896 1.341536 0.471445\n C 0.614616 0.318620 0.468545\n C 2.019704 0.395603 -0.014507\n O 2.875890 -0.154051 0.968324\n C 4.215312 -0.170025 0.571741\n C 4.879020 1.184713 0.687022\n O 5.923259 1.463380 0.169563\n H -1.252221 1.231264 0.800940\n H 0.080582 2.328415 0.138486\n H 0.292901 -0.660055 0.815648\n H 2.289161 1.437756 -0.239372\n H 2.130198 -0.179702 -0.948377\n H 4.351244 -0.553782 -0.449139\n H 4.748159 -0.845262 1.251182\n H 4.329862 1.908101 1.330578"
  },
  {
    "path": "test/qm7/3906.xyz",
    "content": "17\ncharge = 0\n C 0.670125 -1.587025 3.821857\n C 2.104830 -1.615032 3.411613\n C 2.608708 -0.768810 2.517592\n O 3.879186 -0.692287 2.063104\n C 4.819951 -1.596340 2.606759\n C 6.154989 -1.269515 1.988061\n O 6.591870 0.025937 2.317690\n H 0.174084 -2.539703 3.610942\n H 0.121503 -0.802554 3.295828\n H 0.563972 -1.405437 4.896043\n H 2.739249 -2.363082 3.875068\n H 1.992228 -0.013519 2.039532\n H 4.528981 -2.630073 2.377711\n H 4.863449 -1.474591 3.696264\n H 6.090830 -1.403417 0.899185\n H 6.905789 -1.966324 2.368077\n H 5.887946 0.632772 2.069074"
  },
  {
    "path": "test/qm7/3907.xyz",
    "content": "15\ncharge = 0\n C -0.005486 0.181829 0.002681\n C 1.439025 -0.141561 0.162695\n C 2.274502 -0.260203 -0.856270\n O 3.598359 -0.561377 -0.631104\n C 4.415950 -0.672920 -1.706183\n C 5.807182 -1.001977 -1.267132\n O 4.052751 -0.524776 -2.838216\n H -0.636129 -0.607658 0.423111\n H -0.273875 0.304758 -1.048224\n H -0.264144 1.106106 0.528578\n H 1.824589 -0.287122 1.168193\n H 2.007340 -0.138081 -1.898635\n H 6.179841 -0.222241 -0.600047\n H 6.451493 -1.088667 -2.138100\n H 5.807203 -1.937820 -0.704939"
  },
  {
    "path": "test/qm7/3908.xyz",
    "content": "15\ncharge = 0\n C -0.070743 0.355222 0.099796\n C 1.282691 -0.271919 0.141302\n C 2.379751 0.415104 0.446290\n O 3.653326 -0.037417 0.516619\n C 3.861246 -1.393998 0.236631\n C 5.333327 -1.681974 0.371174\n O 5.804161 -2.767745 0.187740\n H -0.523871 0.261879 -0.891990\n H -0.025088 1.417944 0.347158\n H -0.754655 -0.123737 0.807286\n H 1.345078 -1.330086 -0.090418\n H 2.346302 1.473823 0.682055\n H 3.539050 -1.650379 -0.782221\n H 3.306475 -2.039667 0.931610\n H 5.953251 -0.805858 0.655258"
  },
  {
    "path": "test/qm7/3909.xyz",
    "content": "17\ncharge = 0\n C 2.970777 -0.385222 2.690955\n C 3.928208 0.393905 1.857129\n C 4.694577 1.384813 2.313008\n O 3.908876 -0.051577 0.577279\n C 4.743670 0.592806 -0.364981\n C 4.492672 -0.063218 -1.698616\n O 3.168473 0.110925 -2.139564\n H 2.986913 -0.041885 3.723902\n H 3.223530 -1.448527 2.665993\n H 1.954819 -0.282460 2.299956\n H 4.633487 1.660048 3.356199\n H 5.383458 1.937134 1.690283\n H 5.796463 0.486011 -0.074123\n H 4.495026 1.659780 -0.411054\n H 4.753623 -1.128683 -1.632757\n H 5.141350 0.394847 -2.448969\n H 2.592867 -0.212589 -1.440060"
  },
  {
    "path": "test/qm7/3910.xyz",
    "content": "15\ncharge = 0\n C 0.204788 0.295055 -0.571707\n C 1.659212 0.597122 -0.596905\n C 2.318572 1.241318 -1.544517\n O 2.357594 0.238092 0.558028\n C 2.534530 -1.077301 0.821011\n C 3.244372 -1.256630 2.126923\n O 2.172838 -1.957116 0.093603\n H -0.280110 0.695828 -1.461131\n H -0.258739 0.742574 0.312467\n H 0.037150 -0.782847 -0.531692\n H 1.799560 1.597495 -2.423931\n H 3.381327 1.426044 -1.459219\n H 2.648152 -0.827061 2.934326\n H 4.197401 -0.725077 2.108854\n H 3.408653 -2.315785 2.307489"
  },
  {
    "path": "test/qm7/3911.xyz",
    "content": "15\ncharge = 0\n C 0.402346 0.316845 0.273024\n C 1.703030 0.492298 0.975567\n C 1.843213 0.983487 2.206532\n O 2.724457 0.080136 0.182127\n C 4.025558 0.177238 0.693219\n C 4.981271 -0.332759 -0.353118\n O 6.167129 -0.367686 -0.189670\n H -0.424392 0.644179 0.900952\n H 0.253325 -0.733018 0.007439\n H 0.392645 0.892280 -0.656352\n H 0.962545 1.283710 2.755972\n H 2.799354 1.101452 2.695952\n H 4.146108 -0.419903 1.607173\n H 4.286797 1.215502 0.938493\n H 4.501516 -0.676351 -1.293600"
  },
  {
    "path": "test/qm7/3912.xyz",
    "content": "15\ncharge = 0\n C 0.873922 -0.016369 -0.148585\n C 2.343487 -0.122056 0.113544\n C 2.741129 -1.205037 1.039504\n O 1.926374 -1.910223 1.588084\n C 3.225737 0.694563 -0.482140\n C 4.713890 0.815151 -0.368853\n O 5.332707 0.265261 0.766976\n H 0.331837 0.183097 0.779006\n H 0.482345 -0.962234 -0.530231\n H 0.654616 0.776458 -0.864254\n H 3.821414 -1.360172 1.188005\n H 2.815091 1.413477 -1.191551\n H 4.966708 1.880610 -0.471498\n H 5.172981 0.319555 -1.232823\n H 5.016953 0.737908 1.542413"
  },
  {
    "path": "test/qm7/3913.xyz",
    "content": "13\ncharge = 0\n C 1.013201 0.084465 -0.111461\n C 2.488217 0.125705 0.083964\n C 2.961352 0.961728 1.225418\n O 2.178613 1.553867 1.926756\n C 3.333806 -0.547844 -0.718080\n C 4.807269 -0.615297 -0.665290\n O 5.537015 -0.067358 0.123032\n H 0.624688 1.094834 -0.263239\n H 0.523593 -0.288674 0.791801\n H 0.737150 -0.541740 -0.959063\n H 4.046910 1.007442 1.389415\n H 2.904003 -1.133921 -1.527678\n H 5.239182 -1.255117 -1.462774"
  },
  {
    "path": "test/qm7/3914.xyz",
    "content": "15\ncharge = 0\n C 0.688014 0.494266 -0.020272\n C 2.103247 -0.044605 0.058529\n C 2.787455 0.389481 1.340583\n O 3.970640 0.535827 1.465996\n C 2.138286 -1.579499 0.037730\n C 3.440512 -2.198849 -0.372181\n O 1.168155 -2.223158 0.341772\n H 0.682190 1.585138 0.031554\n H 0.082339 0.099783 0.796753\n H 0.211399 0.192255 -0.953583\n H 2.735120 0.312308 -0.760397\n H 2.095699 0.552571 2.194938\n H 4.279254 -1.689843 0.108827\n H 3.567296 -2.068161 -1.451749\n H 3.442495 -3.261803 -0.137900"
  },
  {
    "path": "test/qm7/3915.xyz",
    "content": "19\ncharge = 0\n C 0.901306 -0.058685 -0.080445\n C 2.410687 0.043216 0.056770\n C 2.825904 1.273818 0.832264\n O 2.957984 -1.072854 0.740788\n C 3.027214 -2.262996 -0.006214\n C 3.648243 -3.310956 0.883863\n O 2.868491 -3.551733 2.030389\n H 0.509053 0.817896 -0.601321\n H 0.436260 -0.108509 0.907412\n H 0.599831 -0.941381 -0.647051\n H 2.860245 0.083716 -0.948107\n H 2.409926 1.241127 1.842448\n H 2.462778 2.178728 0.340843\n H 3.912724 1.330521 0.910540\n H 3.641628 -2.118536 -0.908292\n H 2.028143 -2.595332 -0.318101\n H 4.664947 -2.994438 1.156501\n H 3.722401 -4.255922 0.340176\n H 2.690745 -2.691188 2.423437"
  },
  {
    "path": "test/qm7/3916.xyz",
    "content": "19\ncharge = 0\n C 1.033558 -0.458959 0.188195\n C 2.494815 -0.093804 0.406642\n C 2.752823 0.197891 1.878418\n O 3.320092 -1.192390 -0.011844\n C 2.877694 1.083115 -0.492485\n C 4.350179 1.463468 -0.504808\n O 5.165313 0.519999 -1.155974\n H 0.752713 -1.316371 0.807743\n H 0.861452 -0.719199 -0.857805\n H 0.376078 0.372559 0.453116\n H 2.465208 -0.662245 2.491262\n H 2.166122 1.054685 2.217716\n H 3.807700 0.405857 2.061875\n H 3.156070 -1.938265 0.571959\n H 2.287919 1.950122 -0.176780\n H 2.577936 0.846066 -1.518688\n H 4.705044 1.650279 0.520142\n H 4.466273 2.404283 -1.050287\n H 4.882691 -0.347398 -0.840385"
  },
  {
    "path": "test/qm7/3917.xyz",
    "content": "17\ncharge = 0\n C 0.926979 0.072181 0.128042\n C 2.446245 0.157530 0.159233\n C 2.898996 1.581574 0.455197\n O 2.962118 -0.736445 1.142505\n C 3.021707 -0.337261 -1.170531\n C 4.521530 -0.302857 -1.228431\n O 5.148206 0.217948 -2.112576\n H 0.508440 0.397376 1.085382\n H 0.608148 -0.955968 -0.053543\n H 0.509060 0.711942 -0.652697\n H 2.479334 1.924910 1.405605\n H 2.567089 2.270971 -0.324371\n H 3.987397 1.639765 0.522215\n H 2.665970 -0.437574 2.006892\n H 2.625019 0.243701 -2.004938\n H 2.714507 -1.383099 -1.294716\n H 5.037955 -0.809302 -0.388657"
  },
  {
    "path": "test/qm7/3918.xyz",
    "content": "17\ncharge = 0\n C 0.695849 0.591691 -0.144067\n C 2.189261 0.350994 -0.185426\n C 3.000210 1.618075 -0.051647\n O 2.574583 -0.495179 0.918928\n C 2.448239 -1.818187 0.750771\n C 2.878732 -2.556572 1.982813\n O 2.045062 -2.334604 -0.257454\n H 0.399268 1.241358 -0.970658\n H 0.412380 1.077726 0.792894\n H 0.150064 -0.347720 -0.237876\n H 2.448401 -0.176419 -1.106636\n H 2.769802 2.127985 0.886825\n H 2.770418 2.296439 -0.875873\n H 4.069460 1.400880 -0.073096\n H 3.912366 -2.304728 2.226808\n H 2.783145 -3.626733 1.817559\n H 2.261781 -2.252895 2.830745"
  },
  {
    "path": "test/qm7/3919.xyz",
    "content": "17\ncharge = 0\n C 0.613086 0.475089 0.511007\n C 1.957374 -0.229652 0.554559\n C 2.248340 -0.816602 1.917082\n O 2.023346 -1.305655 -0.369931\n C 2.074852 -0.931065 -1.712234\n C 2.418333 -2.143984 -2.538751\n O 2.470984 -2.132732 -3.735835\n H 0.584616 1.276384 1.252619\n H -0.190043 -0.231223 0.735991\n H 0.415780 0.924394 -0.464410\n H 2.748677 0.492271 0.294978\n H 1.481800 -1.547900 2.184405\n H 2.257581 -0.033119 2.677276\n H 3.217493 -1.317722 1.920559\n H 2.848473 -0.167325 -1.894844\n H 1.124670 -0.523637 -2.085372\n H 2.627039 -3.059013 -1.944889"
  },
  {
    "path": "test/qm7/3920.xyz",
    "content": "19\ncharge = 0\n C 1.241449 -0.669051 -0.445068\n C 2.484769 0.173812 -0.186215\n C 2.447820 1.407975 -1.084837\n O 3.661135 2.107198 -1.177013\n C 2.588833 0.474888 1.311813\n C 3.879458 1.071848 1.832135\n O 3.932167 2.464898 1.532727\n H 1.168207 -0.955010 -1.497030\n H 0.332537 -0.115274 -0.188100\n H 1.248144 -1.584534 0.151586\n H 3.369153 -0.406480 -0.481301\n H 1.629192 2.067392 -0.752410\n H 2.203583 1.087221 -2.101943\n H 3.851107 2.465065 -0.296228\n H 2.447433 -0.468890 1.850756\n H 1.760246 1.125931 1.617810\n H 4.740861 0.553931 1.390770\n H 3.921973 0.937146 2.919388\n H 4.744453 2.828135 1.894170"
  },
  {
    "path": "test/qm7/3921.xyz",
    "content": "17\ncharge = 0\n C 1.038081 0.010934 -0.044501\n C 2.529554 -0.077131 -0.134091\n C 3.078636 0.023574 -1.529675\n O 2.722813 -1.096624 -2.323880\n C 3.283856 -0.266633 0.952879\n C 4.769878 -0.372063 1.041278\n O 5.322629 0.644470 1.861171\n H 0.690456 0.995240 -0.376516\n H 0.682215 -0.155342 0.972876\n H 0.571033 -0.724146 -0.705601\n H 4.163033 0.172016 -1.529064\n H 2.632005 0.885192 -2.034837\n H 3.065670 -1.882415 -1.889188\n H 2.780245 -0.329836 1.916630\n H 5.240725 -0.375748 0.051745\n H 5.044153 -1.311468 1.530605\n H 5.004818 1.489472 1.531491"
  },
  {
    "path": "test/qm7/3922.xyz",
    "content": "15\ncharge = 0\n C 1.190038 -0.120636 -0.032687\n C 2.663486 0.083866 0.069012\n C 3.489115 -0.838568 -0.778182\n O 3.018736 -2.159797 -0.601637\n C 3.177677 1.061580 0.831292\n C 4.591682 1.349369 1.048798\n O 4.979065 2.283276 1.711288\n H 0.866245 -0.068765 -1.077621\n H 0.643185 0.623397 0.545633\n H 0.924023 -1.119710 0.320556\n H 4.552920 -0.764359 -0.538478\n H 3.362823 -0.518416 -1.824851\n H 3.468080 -2.729159 -1.229962\n H 2.505306 1.729322 1.363165\n H 5.327120 0.661522 0.586774"
  },
  {
    "path": "test/qm7/3923.xyz",
    "content": "17\ncharge = 0\n C 0.663242 0.327495 0.366828\n C 2.080060 -0.180414 0.140791\n C 2.966890 0.155816 1.327135\n O 4.285844 -0.261546 1.029651\n C 2.083093 -1.695978 -0.047185\n C 2.831985 -2.234554 -1.228392\n O 1.515274 -2.410019 0.742400\n H 0.662117 1.403256 0.557553\n H 0.211183 -0.181883 1.219576\n H 0.033520 0.140935 -0.505446\n H 2.515271 0.293269 -0.745196\n H 2.575708 -0.360671 2.212936\n H 2.928981 1.238203 1.511157\n H 4.815672 -0.206167 1.827486\n H 3.872212 -1.902221 -1.163665\n H 2.422086 -1.818022 -2.153751\n H 2.780162 -3.321699 -1.253079"
  },
  {
    "path": "test/qm7/3924.xyz",
    "content": "17\ncharge = 0\n C 1.154748 -0.370368 0.343160\n C 2.373297 -0.164353 -0.546919\n C 2.471362 -1.226061 -1.633267\n O 1.430616 -1.151847 -2.585629\n C 2.431948 1.257074 -1.138214\n C 1.290034 1.576915 -2.070038\n O 0.202701 1.923985 -1.687981\n H 1.148908 -1.381316 0.760063\n H 0.219037 -0.209907 -0.197715\n H 1.153969 0.336348 1.175296\n H 3.269993 -0.280562 0.074823\n H 2.507513 -2.221551 -1.169385\n H 3.396831 -1.097132 -2.200964\n H 0.595410 -1.332765 -2.145802\n H 3.377735 1.385138 -1.673381\n H 2.395137 1.980233 -0.318485\n H 1.502353 1.491480 -3.153580"
  },
  {
    "path": "test/qm7/3925.xyz",
    "content": "17\ncharge = 0\n C 1.045721 0.296443 0.032686\n C 2.538529 0.067169 0.136618\n C 2.927386 -1.370131 0.374878\n O 2.098387 -2.227127 0.587836\n C 4.402012 -1.692805 0.329039\n C 4.730821 -3.073241 0.871045\n O 4.156215 -4.101052 0.105231\n H 0.827806 1.355220 -0.117946\n H 0.536247 -0.035989 0.937893\n H 0.620312 -0.263498 -0.801740\n H 2.973189 0.652823 0.957125\n H 3.065904 0.411452 -0.761229\n H 4.957618 -0.914806 0.865153\n H 4.718183 -1.623146 -0.719713\n H 4.413403 -3.136710 1.921418\n H 5.812177 -3.227274 0.847376\n H 3.202200 -3.972108 0.172431"
  },
  {
    "path": "test/qm7/3926.xyz",
    "content": "17\ncharge = 0\n C 1.866071 1.086961 1.270986\n C 3.044217 0.496706 0.522346\n C 3.073455 0.857506 -0.937286\n O 2.377052 1.728783 -1.405967\n C 4.005745 0.088056 -1.860778\n C 5.453071 0.117968 -1.391870\n O 3.905038 0.590321 -3.158132\n H 1.912827 0.824732 2.329264\n H 0.920991 0.718487 0.868184\n H 1.854853 2.173629 1.183145\n H 3.077088 -0.594867 0.610526\n H 3.991538 0.845717 0.952630\n H 3.653196 -0.958058 -1.836696\n H 5.577591 -0.376066 -0.426148\n H 6.071763 -0.401069 -2.124856\n H 5.808323 1.148200 -1.316626\n H 3.212802 1.269796 -3.117812"
  },
  {
    "path": "test/qm7/3927.xyz",
    "content": "15\ncharge = 0\n C 1.304599 -0.123408 -0.203018\n C 2.813331 -0.033272 -0.127194\n C 3.311851 0.546772 1.161217\n O 2.600743 0.912618 2.062950\n C 4.844282 0.670991 1.312539\n C 5.335558 1.250907 2.599421\n O 5.560966 0.308280 0.414686\n H 0.993191 -0.550924 -1.157433\n H 0.846125 0.861752 -0.102242\n H 0.907049 -0.747788 0.598853\n H 3.234009 0.569957 -0.940231\n H 3.293824 -1.010775 -0.251702\n H 4.976649 0.650756 3.439223\n H 4.914446 2.249089 2.742818\n H 6.422767 1.290755 2.593803"
  },
  {
    "path": "test/qm7/3928.xyz",
    "content": "15\ncharge = 0\n C 1.867596 0.821123 0.642898\n C 3.169977 0.151250 0.262838\n C 3.256528 -0.240795 -1.187212\n O 2.370648 -0.040962 -1.979605\n C 4.529215 -0.948113 -1.625242\n C 4.204856 -2.324648 -2.153904\n O 4.775629 -3.320401 -1.810045\n H 1.863598 1.082428 1.702387\n H 1.019371 0.164057 0.446151\n H 1.712733 1.731584 0.062208\n H 3.348789 -0.757459 0.852774\n H 4.034362 0.793331 0.476842\n H 5.278957 -1.025956 -0.838159\n H 4.935124 -0.370964 -2.464157\n H 3.379627 -2.349895 -2.892754"
  },
  {
    "path": "test/qm7/3929.xyz",
    "content": "19\ncharge = 0\n C 1.029320 -0.109669 0.319348\n C 2.529224 0.031123 0.127560\n C 2.980212 -0.162723 -1.311241\n O 2.349648 0.783590 -2.178784\n C 4.494081 -0.128448 -1.462969\n C 4.977802 -0.427255 -2.873294\n O 4.631250 0.566381 -3.808008\n H 0.745900 0.069047 1.358620\n H 0.693717 -1.114986 0.050672\n H 0.483121 0.597057 -0.307841\n H 3.057946 -0.693910 0.755081\n H 2.863935 1.021381 0.465429\n H 2.612898 -1.132123 -1.669792\n H 2.557019 1.665021 -1.850351\n H 4.928437 -0.866447 -0.778994\n H 4.871440 0.854161 -1.151630\n H 4.592376 -1.411555 -3.184805\n H 6.068833 -0.494785 -2.881993\n H 3.687230 0.731650 -3.689219"
  },
  {
    "path": "test/qm7/3930.xyz",
    "content": "19\ncharge = 0\n C 1.340914 0.963529 0.558831\n C 2.779612 0.966852 0.071648\n C 3.217329 -0.367392 -0.507328\n O 2.444852 -0.727518 -1.639773\n C 4.705191 -0.395838 -0.855969\n C 5.140191 -1.745250 -1.387065\n O 5.412134 -0.050894 0.323294\n H 1.048024 1.948298 0.929407\n H 1.208732 0.249017 1.375889\n H 0.650056 0.682052 -0.238428\n H 3.459233 1.229675 0.885100\n H 2.916086 1.737327 -0.701141\n H 3.034370 -1.158480 0.229708\n H 2.432865 0.024492 -2.239851\n H 4.878611 0.371950 -1.630783\n H 4.999689 -2.512824 -0.621303\n H 4.555813 -2.021101 -2.265289\n H 6.197184 -1.729386 -1.670742\n H 6.343013 -0.237899 0.181225"
  },
  {
    "path": "test/qm7/3931.xyz",
    "content": "17\ncharge = 0\n C 1.426631 -0.611770 0.339723\n C 2.897984 -0.244292 0.266211\n C 3.152347 0.898634 -0.716052\n O 2.426523 2.034847 -0.360305\n C 4.627629 1.244199 -0.815483\n C 5.596925 0.171677 -1.210597\n O 4.982336 2.374706 -0.570505\n H 1.257648 -1.403221 1.072941\n H 1.062098 -0.967492 -0.628080\n H 0.828904 0.254491 0.625833\n H 3.487690 -1.116889 -0.032576\n H 3.256615 0.069228 1.252588\n H 2.846018 0.560663 -1.722328\n H 3.086825 2.742226 -0.277133\n H 5.864667 -0.408629 -0.322207\n H 6.502881 0.624899 -1.610044\n H 5.163871 -0.520387 -1.934985"
  },
  {
    "path": "test/qm7/3932.xyz",
    "content": "17\ncharge = 0\n C 1.102074 -0.308375 0.175957\n C 2.604105 -0.088304 0.144125\n C 3.070462 0.706319 -1.066269\n O 2.467983 1.987290 -1.126000\n C 4.594594 0.815780 -1.117484\n C 5.091259 1.459788 -2.380090\n O 6.007467 1.038341 -3.033421\n H 0.802646 -0.847997 1.076656\n H 0.774518 -0.893561 -0.687425\n H 0.564184 0.640900 0.153049\n H 3.126271 -1.050622 0.151591\n H 2.930106 0.440015 1.050857\n H 2.720525 0.199526 -1.973235\n H 2.651565 2.443858 -0.298720\n H 5.072709 -0.160887 -1.014728\n H 4.925322 1.438155 -0.273293\n H 4.545719 2.374495 -2.689659"
  },
  {
    "path": "test/qm7/3933.xyz",
    "content": "17\ncharge = 0\n C 2.851480 -0.922214 1.184502\n C 2.688790 0.062972 0.040821\n C 3.106494 -0.496048 -1.315297\n O 2.693779 0.414365 -2.302894\n C 2.796285 -0.101447 -3.607355\n C 4.612895 -0.652349 -1.346016\n O 5.208239 -1.653746 -1.062337\n H 2.548668 -0.464326 2.127962\n H 3.885333 -1.256831 1.291017\n H 2.233851 -1.810594 1.031267\n H 3.258502 0.978923 0.233007\n H 1.643686 0.368518 -0.061553\n H 2.648927 -1.484562 -1.470898\n H 2.442700 0.671592 -4.289141\n H 2.175897 -0.999015 -3.729457\n H 3.830394 -0.358478 -3.872927\n H 5.146190 0.284231 -1.629491"
  },
  {
    "path": "test/qm7/3934.xyz",
    "content": "17\ncharge = 0\n C 0.232405 -0.309828 -0.131203\n C 1.648040 0.027257 -0.568632\n C 2.629994 -0.120681 0.573042\n O 3.955114 0.262181 0.188392\n C 4.715770 -0.687112 -0.376537\n C 6.066237 -0.145453 -0.735621\n O 4.351375 -1.817474 -0.560840\n H -0.471629 -0.192133 -0.956906\n H -0.099982 0.341283 0.682284\n H 0.161377 -1.342757 0.219371\n H 1.694536 1.053978 -0.944889\n H 1.956624 -0.631525 -1.384721\n H 2.647266 -1.149846 0.937992\n H 2.373507 0.547889 1.397400\n H 6.558128 0.249983 0.154915\n H 5.958173 0.680886 -1.440768\n H 6.669185 -0.934949 -1.176868"
  },
  {
    "path": "test/qm7/3935.xyz",
    "content": "17\ncharge = 0\n C 0.435909 0.248863 0.001810\n C 1.940797 0.041729 -0.001501\n C 2.662920 1.116438 0.775418\n O 4.048551 0.868659 0.734893\n C 4.795445 1.818683 1.430696\n C 6.255680 1.463843 1.325743\n O 7.129266 2.109998 1.830866\n H -0.068983 -0.536173 -0.563860\n H 0.163560 1.207236 -0.448750\n H 0.032876 0.234282 1.018179\n H 2.322002 0.036196 -1.027033\n H 2.192083 -0.931024 0.431712\n H 2.315861 1.132446 1.820887\n H 2.447373 2.108761 0.348170\n H 4.524189 1.858536 2.497754\n H 4.655266 2.833636 1.025718\n H 6.463095 0.545491 0.736579"
  },
  {
    "path": "test/qm7/3936.xyz",
    "content": "19\ncharge = 0\n C 0.410338 1.389471 -1.653642\n C 1.112927 0.259475 -0.920468\n C 2.350969 0.736112 -0.198726\n O 2.959225 -0.364730 0.448302\n C 4.145064 -0.045932 1.101845\n O 3.974205 0.754605 2.228680\n C 3.319409 0.094714 3.286873\n H -0.481684 1.029685 -2.169906\n H 1.064055 1.845349 -2.402374\n H 0.097722 2.178517 -0.964115\n H 1.397211 -0.531065 -1.621637\n H 0.436771 -0.198049 -0.191742\n H 2.094679 1.513166 0.532571\n H 3.062709 1.180843 -0.911902\n H 4.815661 0.518808 0.441794\n H 4.598499 -1.007814 1.374169\n H 3.272426 0.793250 4.121969\n H 3.877768 -0.798067 3.598880\n H 2.304137 -0.207240 3.010709"
  },
  {
    "path": "test/qm7/3937.xyz",
    "content": "17\ncharge = 0\n C 0.588508 -0.586152 -1.614063\n C 1.698876 -0.036068 -0.744496\n C 2.477183 -1.101878 -0.019737\n O 2.225013 -2.277597 -0.111741\n C 3.681953 -0.656121 0.801178\n O 3.650780 0.671524 1.243087\n C 2.901446 0.840442 2.419334\n H 0.055516 0.223100 -2.116429\n H -0.128469 -1.154641 -1.019804\n H 0.983669 -1.262621 -2.373399\n H 1.316199 0.668391 0.002532\n H 2.419282 0.555621 -1.322655\n H 4.553961 -0.755911 0.144109\n H 3.811661 -1.366332 1.627705\n H 3.322034 0.252228 3.245295\n H 1.850740 0.547320 2.289229\n H 2.940149 1.897904 2.680445"
  },
  {
    "path": "test/qm7/3938.xyz",
    "content": "19\ncharge = 0\n C 1.415536 -1.538620 -0.721017\n C 2.450162 -0.656567 -0.045492\n C 2.759744 0.603211 -0.844933\n O 1.605872 1.394995 -1.050113\n C 3.852280 1.443952 -0.213386\n O 3.367819 1.941323 1.010955\n C 4.252222 2.838187 1.624026\n H 1.181498 -2.413890 -0.111062\n H 1.773952 -1.895184 -1.691205\n H 0.491045 -0.984973 -0.893324\n H 3.382901 -1.213515 0.100782\n H 2.106802 -0.360293 0.951034\n H 3.102609 0.313224 -1.845284\n H 1.443150 1.853750 -0.218337\n H 4.103530 2.279073 -0.883557\n H 4.761173 0.843843 -0.055423\n H 3.790754 3.175628 2.552437\n H 4.447805 3.709655 0.984409\n H 5.211835 2.357711 1.858191"
  },
  {
    "path": "test/qm7/3939.xyz",
    "content": "19\ncharge = 0\n C 2.395043 -1.218263 -1.878658\n C 3.019312 0.102378 -1.462734\n C 4.053380 -0.066644 -0.366761\n O 5.138166 -0.761137 -0.910300\n C 6.055420 -1.223198 0.052352\n O 4.446643 1.136191 0.240714\n C 4.993300 2.106202 -0.624093\n H 1.642869 -1.068820 -2.655944\n H 1.903411 -1.706797 -1.032477\n H 3.152966 -1.900713 -2.266322\n H 2.253593 0.788676 -1.089523\n H 3.493335 0.578125 -2.325966\n H 3.627053 -0.644389 0.467306\n H 6.834234 -1.767806 -0.481385\n H 5.569756 -1.902077 0.765577\n H 6.508127 -0.397548 0.610100\n H 5.449712 2.867249 0.009208\n H 4.224672 2.583884 -1.242271\n H 5.760917 1.679587 -1.277534"
  },
  {
    "path": "test/qm7/3940.xyz",
    "content": "17\ncharge = 0\n C 0.787336 -0.263731 0.223427\n C 2.298065 -0.327956 0.188897\n C 2.800767 -1.738332 0.437237\n O 4.196327 -1.840777 0.568437\n O 2.698036 0.106884 -1.115841\n C 3.823988 0.826699 -1.276007\n C 4.768306 1.142699 -0.392454\n H 0.413971 -0.561028 1.205371\n H 0.357416 -0.929956 -0.528074\n H 0.445073 0.750791 0.016348\n H 2.721393 0.351311 0.936104\n H 2.424668 -2.383553 -0.370321\n H 2.376663 -2.101791 1.377119\n H 4.606931 -1.463704 -0.216132\n H 3.893804 1.161422 -2.306645\n H 4.767019 0.822459 0.640047\n H 5.592817 1.755664 -0.729413"
  },
  {
    "path": "test/qm7/3941.xyz",
    "content": "15\ncharge = 0\n C 1.121163 0.763807 -1.031061\n C 2.483775 1.101012 -0.463524\n C 3.315593 -0.113376 -0.172025\n O 2.990641 -1.251864 -0.348435\n O 4.522412 0.256278 0.333665\n C 5.414791 -0.732961 0.658784\n C 6.599462 -0.425593 1.155819\n H 0.554486 1.675681 -1.226507\n H 0.549373 0.145400 -0.337881\n H 1.211553 0.208130 -1.965363\n H 2.405653 1.672776 0.466975\n H 3.061298 1.735478 -1.143769\n H 5.060373 -1.738910 0.473199\n H 6.900332 0.601349 1.320501\n H 7.291496 -1.217098 1.406823"
  },
  {
    "path": "test/qm7/3942.xyz",
    "content": "19\ncharge = 0\n C 1.013210 1.372149 -0.138635\n C 2.509826 1.549790 -0.167377\n O 3.069421 0.540669 -0.980319\n C 4.450926 0.612567 -1.051170\n C 5.084412 0.056398 -2.274832\n C 5.101443 1.543712 -2.028876\n C 6.383990 2.247151 -1.690751\n H 0.551585 2.139764 0.486345\n H 0.749658 0.392753 0.265225\n H 0.597308 1.450060 -1.145089\n H 2.926618 1.482368 0.848900\n H 2.778294 2.539570 -0.563570\n H 4.958818 0.460562 -0.097288\n H 4.411360 -0.319420 -3.035126\n H 6.011536 -0.494678 -2.168063\n H 4.400425 2.106501 -2.638018\n H 7.004786 1.630577 -1.034963\n H 6.198192 3.194529 -1.177059\n H 6.970493 2.461458 -2.588646"
  },
  {
    "path": "test/qm7/3943.xyz",
    "content": "19\ncharge = 0\n C 1.251610 -0.417170 0.441324\n C 2.634492 0.051280 0.027179\n O 2.626737 0.554522 -1.296886\n C 3.210680 1.039798 1.018945\n C 4.326141 1.958432 0.631144\n C 2.960935 2.513005 0.914888\n C 2.707683 3.334674 2.146836\n H 0.865751 -1.148631 -0.271395\n H 0.557349 0.429037 0.483423\n H 1.272371 -0.876213 1.432585\n H 3.305195 -0.814331 -0.016166\n H 1.899162 1.178289 -1.373285\n H 3.247979 0.650341 2.033279\n H 4.646334 1.928291 -0.403005\n H 5.110616 2.147096 1.355057\n H 2.417281 2.842169 0.032996\n H 3.294651 2.960472 2.989933\n H 1.654082 3.307281 2.439415\n H 2.984239 4.381260 1.990933"
  },
  {
    "path": "test/qm7/3944.xyz",
    "content": "17\ncharge = 0\n C 1.634737 -2.143292 -2.224031\n C 2.710411 -1.809073 -1.222915\n O 3.935178 -2.349905 -1.678188\n C 4.984920 -2.089308 -0.817422\n C 6.356929 -2.084890 -1.402379\n C 5.727563 -0.803066 -0.926041\n O 6.155114 -0.217090 0.260593\n H 0.673648 -1.742266 -1.894966\n H 1.537136 -3.224601 -2.338121\n H 1.870815 -1.715892 -3.200575\n H 2.466018 -2.228183 -0.235864\n H 2.807621 -0.721613 -1.099101\n H 4.877083 -2.488028 0.191264\n H 6.439410 -2.233572 -2.471902\n H 7.151196 -2.512307 -0.802831\n H 5.385086 -0.116834 -1.698227\n H 7.037844 0.136920 0.122004"
  },
  {
    "path": "test/qm7/3945.xyz",
    "content": "15\ncharge = 0\n C 1.309833 0.499925 -0.694021\n C 1.827702 -0.772558 -0.084538\n O 1.241996 -1.345915 0.806246\n C 3.095014 -1.304104 -0.642754\n C 3.971689 -2.153716 0.255282\n C 3.195660 -2.794035 -0.827886\n O 3.832297 -3.206542 -1.991129\n H 0.369542 0.786103 -0.226687\n H 1.167574 0.366921 -1.770540\n H 2.046313 1.299265 -0.568726\n H 3.598517 -0.716511 -1.400492\n H 3.620218 -2.281548 1.271841\n H 5.039909 -2.048777 0.113373\n H 2.308913 -3.355413 -0.542570\n H 4.325004 -4.008397 -1.795189"
  },
  {
    "path": "test/qm7/3946.xyz",
    "content": "17\ncharge = 0\n C 2.311186 1.355638 -0.027939\n C 2.528280 -0.145578 -0.012633\n O 3.462570 -0.539017 -1.003885\n C 2.914495 -0.638919 1.364249\n C 3.577233 -1.972212 1.565049\n C 4.328129 -0.699949 1.815501\n O 4.581936 -0.282223 3.120352\n H 2.015426 1.689100 -1.024610\n H 3.229364 1.878589 0.260119\n H 1.532353 1.647032 0.680358\n H 1.596388 -0.644564 -0.301085\n H 4.201646 0.075029 -0.975348\n H 2.221955 -0.351164 2.149375\n H 3.841220 -2.538770 0.680208\n H 3.277393 -2.550929 2.430128\n H 5.104823 -0.444928 1.096205\n H 5.275114 -0.840443 3.483177"
  },
  {
    "path": "test/qm7/3947.xyz",
    "content": "19\ncharge = 0\n C 1.078134 -0.112368 0.241151\n C 2.580528 -0.233880 0.279196\n O 3.097622 0.771969 1.118160\n C 4.489082 0.757137 1.200865\n C 5.097930 1.820037 2.114074\n C 6.153176 0.776823 2.532538\n C 5.193533 -0.326820 2.044748\n H 0.650597 -0.879139 -0.408684\n H 0.782018 0.867629 -0.138052\n H 0.657314 -0.233452 1.241224\n H 3.002982 -0.127645 -0.732359\n H 2.876485 -1.226100 0.650807\n H 4.930285 0.801598 0.192763\n H 4.406846 2.032977 2.932560\n H 5.428088 2.758393 1.667142\n H 6.456469 0.756582 3.579193\n H 7.049447 0.836115 1.911904\n H 4.530690 -0.656276 2.848809\n H 5.613855 -1.197980 1.540080"
  },
  {
    "path": "test/qm7/3948.xyz",
    "content": "17\ncharge = 0\n C 1.458870 -2.359616 -0.396965\n C 2.694166 -2.065379 -0.777995\n O 3.401850 -1.044945 -0.248549\n C 4.772423 -1.015326 -0.563015\n C 5.505179 0.253878 -0.136948\n C 6.715985 -0.635658 0.213617\n C 5.752018 -1.836736 0.291951\n H 0.928447 -3.165749 -0.883176\n H 0.960128 -1.802395 0.385881\n H 3.202419 -2.625989 -1.561710\n H 4.912045 -1.219783 -1.632412\n H 5.040051 0.657785 0.764621\n H 5.625210 1.051721 -0.870235\n H 7.282520 -0.384509 1.109674\n H 7.409699 -0.725320 -0.624428\n H 5.349317 -1.955819 1.300097\n H 6.084481 -2.805862 -0.082306"
  },
  {
    "path": "test/qm7/3949.xyz",
    "content": "17\ncharge = 0\n C 1.730766 1.310158 0.093232\n C 2.802780 0.267490 0.246479\n O 3.153346 -0.132741 1.330893\n C 3.433340 -0.268329 -1.015072\n C 4.980381 -0.268428 -1.082974\n C 4.921473 -1.659710 -1.735824\n C 3.499096 -1.807656 -1.169839\n H 1.353730 1.618455 1.066773\n H 0.912646 0.914006 -0.516357\n H 2.129683 2.175844 -0.444635\n H 2.999502 0.199323 -1.902368\n H 5.389062 -0.318888 -0.072119\n H 5.458259 0.544813 -1.630885\n H 5.668274 -2.395425 -1.434739\n H 4.915637 -1.592560 -2.825996\n H 3.508889 -2.272591 -0.182353\n H 2.737725 -2.282160 -1.790395"
  },
  {
    "path": "test/qm7/3950.xyz",
    "content": "19\ncharge = 0\n C 2.513628 -1.486048 0.095507\n C 2.314681 0.014317 -0.016885\n O 0.963649 0.326977 -0.314415\n C 2.818005 0.748982 1.213673\n C 2.608728 2.271646 1.318324\n C 2.362564 2.091199 2.827632\n C 2.076185 0.601230 2.561214\n H 2.145320 -1.988949 -0.800460\n H 1.970256 -1.882546 0.960153\n H 3.569393 -1.736424 0.225297\n H 2.873344 0.386889 -0.883201\n H 0.407970 -0.096605 0.346050\n H 3.877117 0.506019 1.352775\n H 1.694998 2.562134 0.795671\n H 3.425138 2.923593 1.002913\n H 1.574299 2.685380 3.292173\n H 3.281812 2.220986 3.403159\n H 1.004485 0.433213 2.415855\n H 2.447417 -0.133182 3.277885"
  },
  {
    "path": "test/qm7/3951.xyz",
    "content": "19\ncharge = 0\n C 1.237082 0.202231 0.836866\n C 2.431548 -0.104084 -0.047924\n O 2.080692 -1.051757 -1.048422\n C 3.115146 1.091445 -0.687932\n C 4.447013 0.752404 -1.309476\n C 2.269356 2.109148 -1.403763\n C 2.959802 2.468205 -0.120551\n H 0.798283 -0.739252 1.170178\n H 0.463112 0.759078 0.300584\n H 1.523680 0.775858 1.720466\n H 3.179893 -0.624211 0.561211\n H 1.555766 -0.587948 -1.708461\n H 4.344334 -0.064862 -2.026614\n H 5.164298 0.439919 -0.544300\n H 4.868497 1.615264 -1.830286\n H 1.189760 2.014826 -1.375915\n H 2.655422 2.519451 -2.329168\n H 2.340336 2.614343 0.754792\n H 3.820186 3.125252 -0.171774"
  },
  {
    "path": "test/qm7/3952.xyz",
    "content": "19\ncharge = 0\n C 2.850257 0.208414 3.942585\n C 4.209957 0.116615 3.296601\n O 4.216098 -1.000895 2.433732\n C 5.367441 -1.130320 1.654810\n C 6.605922 -1.541234 2.401381\n C 5.110963 -1.685023 0.298479\n C 5.476750 -0.230989 0.459272\n H 2.811490 1.058858 4.626960\n H 2.631916 -0.699523 4.508242\n H 2.072183 0.335297 3.187290\n H 4.987415 0.014338 4.065981\n H 4.432480 1.029219 2.725837\n H 6.426707 -2.471626 2.946520\n H 6.921613 -0.777940 3.117291\n H 7.432883 -1.704057 1.707813\n H 4.080041 -1.909355 0.056599\n H 5.842863 -2.361137 -0.126322\n H 4.684647 0.492199 0.309221\n H 6.459763 0.096858 0.142818"
  },
  {
    "path": "test/qm7/3953.xyz",
    "content": "15\ncharge = 0\n C 2.824689 -0.346478 -1.330557\n C 2.396444 0.030496 0.063494\n O 1.373592 -0.359232 0.560745\n C 3.344238 0.964860 0.789387\n C 3.081443 2.457386 0.492722\n C 2.725285 2.519308 1.981000\n O 3.060901 1.137723 2.168378\n H 1.974616 -0.731634 -1.890892\n H 3.588667 -1.127712 -1.265583\n H 3.274678 0.499686 -1.856598\n H 4.378405 0.637089 0.619129\n H 2.265084 2.663535 -0.199108\n H 3.962580 3.025432 0.199580\n H 1.670978 2.709742 2.200844\n H 3.350510 3.175099 2.593548"
  },
  {
    "path": "test/qm7/3954.xyz",
    "content": "17\ncharge = 0\n C 2.984171 -1.395889 -0.342283\n C 2.511136 -0.026358 0.112246\n O 1.105417 0.018484 0.238440\n C 3.168139 0.384598 1.415516\n C 2.709023 1.685366 2.080614\n C 2.374969 0.790486 3.273054\n O 2.660539 -0.399729 2.517490\n H 2.460929 -1.688484 -1.253693\n H 2.781512 -2.143793 0.429266\n H 4.058988 -1.396644 -0.541726\n H 2.768383 0.724420 -0.644063\n H 0.892612 -0.517912 1.011558\n H 4.258086 0.282998 1.335555\n H 1.835719 2.120397 1.596414\n H 3.472477 2.445430 2.237874\n H 1.342106 0.807026 3.631642\n H 3.054193 0.888104 4.126506"
  },
  {
    "path": "test/qm7/3955.xyz",
    "content": "17\ncharge = 0\n C 3.036515 0.303424 -1.288537\n C 2.175511 0.352922 -0.048121\n O 0.946962 -0.269137 -0.392148\n C 2.795611 -0.306276 1.176065\n C 1.887380 -0.420712 2.369856\n C 4.242481 -0.279878 1.388802\n O 3.595019 -1.459570 0.942190\n H 2.466736 0.699435 -2.129543\n H 3.321239 -0.725966 -1.509245\n H 3.938649 0.905796 -1.175979\n H 1.990581 1.405416 0.221054\n H 0.320440 -0.140560 0.323836\n H 1.064350 -1.109550 2.162861\n H 1.469453 0.553555 2.640883\n H 2.432611 -0.810850 3.229607\n H 4.624261 -0.314789 2.407257\n H 4.901301 0.190031 0.664182"
  },
  {
    "path": "test/qm7/3956.xyz",
    "content": "17\ncharge = 0\n C 1.026554 -0.051955 -1.308708\n C 2.530246 -0.019158 -1.402185\n O 3.055623 -1.103013 -0.667655\n C 4.445554 -1.142630 -0.670946\n C 5.035532 -2.334940 0.073015\n O 5.845850 -2.687229 -1.057812\n C 5.161190 -1.743396 -1.892244\n H 0.593948 0.781330 -1.866469\n H 0.705069 0.023853 -0.268259\n H 0.635597 -0.983812 -1.721371\n H 2.925046 0.925945 -0.998931\n H 2.851613 -0.083523 -2.452461\n H 4.863056 -0.175509 -0.361170\n H 4.281512 -3.097805 0.296319\n H 5.635498 -2.130695 0.963388\n H 4.470740 -2.235092 -2.588521\n H 5.856972 -1.105569 -2.444401"
  },
  {
    "path": "test/qm7/3957.xyz",
    "content": "15\ncharge = 0\n C 1.719831 -0.762333 1.231799\n C 2.776798 -0.264806 0.607614\n O 3.507707 0.758005 1.109951\n C 4.749930 0.982615 0.503569\n C 5.445783 2.256832 0.965351\n O 6.651253 1.532423 1.249183\n C 5.977968 0.275984 1.090963\n H 1.148322 -1.551745 0.765184\n H 1.404326 -0.388320 2.197461\n H 3.105539 -0.637521 -0.361448\n H 4.667129 0.888747 -0.583979\n H 4.989859 2.673646 1.870154\n H 5.600309 3.046813 0.226590\n H 5.766335 -0.205152 2.052709\n H 6.530720 -0.408989 0.442598"
  },
  {
    "path": "test/qm7/3958.xyz",
    "content": "15\ncharge = 0\n C 1.426817 1.005507 0.367592\n C 2.750032 0.298625 0.296721\n O 3.332206 -0.078959 1.283777\n C 3.336429 0.073264 -1.076723\n C 4.817803 0.451389 -1.259370\n O 5.155948 -0.859324 -1.721142\n C 3.855810 -1.345027 -1.375582\n H 1.105348 1.111357 1.401943\n H 0.676570 0.448269 -0.202135\n H 1.505881 1.990853 -0.102302\n H 2.692457 0.469007 -1.862124\n H 5.318799 0.690316 -0.315976\n H 5.028670 1.219865 -2.007684\n H 3.885375 -1.986364 -0.489097\n H 3.375666 -1.867068 -2.207399"
  },
  {
    "path": "test/qm7/3959.xyz",
    "content": "17\ncharge = 0\n C 2.961826 -1.096915 -0.891050\n C 2.347611 -0.067451 0.039912\n O 0.936131 -0.169054 0.065918\n C 2.955816 -0.130930 1.431934\n C 2.272011 0.688126 2.532707\n O 1.990467 -0.492901 3.300873\n C 2.598474 -1.332512 2.318343\n H 2.508996 -1.029957 -1.881464\n H 2.800573 -2.110901 -0.509879\n H 4.039563 -0.945712 -0.990066\n H 2.536654 0.934160 -0.362365\n H 0.697616 -1.050777 0.367550\n H 4.031297 0.043108 1.359195\n H 1.354359 1.193496 2.218527\n H 2.913476 1.384150 3.081885\n H 1.881069 -2.049348 1.894687\n H 3.444260 -1.897092 2.723995"
  },
  {
    "path": "test/qm7/3960.xyz",
    "content": "17\ncharge = 0\n C 1.409484 -0.719937 0.601894\n C 2.543688 0.043482 -0.058638\n O 2.184856 0.503955 -1.343075\n C 3.044634 1.145726 0.848296\n O 4.097350 1.961434 0.368664\n C 2.833959 2.570628 0.598580\n C 2.760817 3.579682 1.701225\n H 1.074266 -1.529164 -0.048458\n H 0.558865 -0.057876 0.797330\n H 1.720639 -1.151074 1.556202\n H 3.384658 -0.637282 -0.232377\n H 1.325946 0.931186 -1.279079\n H 3.168760 0.836318 1.888054\n H 2.325491 2.841138 -0.325938\n H 3.292538 3.225813 2.586189\n H 1.720713 3.777928 1.973963\n H 3.210936 4.524322 1.385958"
  },
  {
    "path": "test/qm7/3961.xyz",
    "content": "17\ncharge = 0\n C 1.029995 -0.451599 0.907815\n C 2.277343 -0.146818 0.108537\n O 3.211340 0.609955 0.878188\n C 3.004017 -1.334234 -0.479188\n O 4.105438 -0.932946 -1.235221\n C 3.134829 -2.630375 0.273186\n C 2.318145 -2.543561 -0.992938\n H 0.602867 0.481061 1.278995\n H 1.251431 -1.087990 1.769720\n H 0.274554 -0.952682 0.299885\n H 2.021747 0.515290 -0.725184\n H 3.415942 0.098068 1.667933\n H 4.556817 -0.262693 -0.707602\n H 2.606811 -2.769449 1.209113\n H 4.096645 -3.122657 0.208455\n H 1.240927 -2.616246 -0.914128\n H 2.742241 -2.979933 -1.888474"
  },
  {
    "path": "test/qm7/3962.xyz",
    "content": "19\ncharge = 0\n C 1.205150 -0.320706 1.002836\n C 2.581819 -0.236124 0.393871\n O 3.234053 -1.468355 0.566956\n C 4.529104 -1.479229 0.021806\n C 5.137739 -2.832287 0.193826\n C 6.629143 -2.955195 0.262225\n C 5.799587 -3.187156 1.487635\n H 0.675959 0.626835 0.879765\n H 1.269897 -0.544863 2.069284\n H 0.620833 -1.108038 0.522729\n H 3.165194 0.568498 0.869462\n H 2.515444 0.007094 -0.678641\n H 5.159012 -0.723073 0.519705\n H 4.487003 -1.211364 -1.046559\n H 4.606701 -3.630576 -0.313922\n H 7.213882 -2.043940 0.211268\n H 7.093186 -3.808467 -0.215868\n H 5.815740 -2.430022 2.262580\n H 5.696353 -4.200712 1.853651"
  },
  {
    "path": "test/qm7/3963.xyz",
    "content": "17\ncharge = 0\n C 1.999647 0.027130 -0.313228\n C 2.029484 1.337321 -0.082289\n O 3.058438 2.083896 0.351106\n C 4.273552 1.404910 0.613196\n C 5.285806 2.389535 1.094309\n C 6.737187 2.103605 0.855726\n C 6.055416 3.202910 0.101918\n H 1.077933 -0.415232 -0.664463\n H 2.848283 -0.627237 -0.169509\n H 1.155248 1.960908 -0.239061\n H 4.624748 0.913596 -0.304584\n H 4.094607 0.623530 1.363507\n H 5.033094 2.875593 2.030607\n H 6.992274 1.200276 0.313870\n H 7.441984 2.370174 1.632781\n H 5.841397 3.041806 -0.947923\n H 6.294611 4.226890 0.358627"
  },
  {
    "path": "test/qm7/3964.xyz",
    "content": "17\ncharge = 0\n C 1.056742 -0.177105 0.550261\n C 2.524172 -0.404852 0.295494\n O 3.058587 -1.454222 0.552379\n C 3.280540 0.757242 -0.314188\n C 4.771026 0.606339 -0.281991\n C 5.644850 1.806292 -0.475736\n C 5.552457 1.152623 0.871008\n H 0.562220 -1.122365 0.767062\n H 0.578970 0.315474 -0.300310\n H 0.943335 0.490604 1.410297\n H 2.967878 1.683899 0.182110\n H 2.918032 0.851429 -1.348194\n H 5.130827 -0.329238 -0.693686\n H 5.162720 2.768774 -0.604229\n H 6.560697 1.689306 -1.041491\n H 5.006841 1.674628 1.648924\n H 6.402095 0.584881 1.228001"
  },
  {
    "path": "test/qm7/3965.xyz",
    "content": "19\ncharge = 0\n C 0.998247 0.068528 -0.165436\n C 2.507774 -0.019653 -0.047021\n O 3.095327 -0.401182 -1.281827\n C 3.120432 1.271607 0.480551\n C 4.600622 1.175181 0.721288\n C 5.274002 2.120124 1.665984\n C 5.112188 0.675553 2.037676\n H 0.592317 -0.863627 -0.562248\n H 0.710254 0.882617 -0.839907\n H 0.535610 0.263224 0.805330\n H 2.769083 -0.833286 0.637908\n H 2.851723 0.257061 -1.939917\n H 2.616309 1.551302 1.413214\n H 2.905789 2.077220 -0.236378\n H 5.174526 0.877633 -0.149634\n H 4.652498 2.844379 2.180290\n H 6.266049 2.478764 1.420986\n H 4.383264 0.431952 2.802682\n H 5.992578 0.045223 2.044867"
  },
  {
    "path": "test/qm7/3966.xyz",
    "content": "17\ncharge = 0\n C 2.280583 1.381929 -2.923215\n C 2.870061 1.784663 -1.595898\n O 3.953765 2.653706 -1.822927\n C 4.568729 3.076626 -0.637156\n C 5.753382 3.922643 -0.991638\n C 5.667529 5.376711 -1.021141\n O 6.280945 4.702058 0.067057\n H 1.437434 0.704274 -2.772895\n H 3.026786 0.874089 -3.537191\n H 1.926211 2.258457 -3.468907\n H 3.213022 0.899088 -1.038766\n H 2.113750 2.285936 -0.972329\n H 4.899358 2.210303 -0.042207\n H 3.877662 3.661420 -0.011278\n H 6.500356 3.437002 -1.617569\n H 4.717739 5.855506 -0.794647\n H 6.343679 5.943580 -1.655685"
  },
  {
    "path": "test/qm7/3967.xyz",
    "content": "15\ncharge = 0\n C 2.298670 0.435798 0.369062\n C 2.037424 1.024989 -0.793465\n O 2.901770 1.630658 -1.629090\n C 4.258807 1.632701 -1.244019\n C 5.039671 2.318498 -2.322236\n C 5.384002 3.730981 -2.224779\n O 6.343905 2.721685 -1.949256\n H 1.480959 -0.006702 0.920399\n H 3.288379 0.372099 0.800242\n H 1.032136 1.073660 -1.198016\n H 4.612612 0.601505 -1.114920\n H 4.393470 2.160902 -0.292182\n H 4.963759 1.870364 -3.311560\n H 5.047822 4.300252 -1.361496\n H 5.561324 4.304099 -3.130763"
  },
  {
    "path": "test/qm7/3968.xyz",
    "content": "15\ncharge = 0\n C 1.155324 -0.240780 -0.511798\n C 2.626023 -0.504829 -0.332062\n O 3.205283 -1.355032 -0.961468\n C 3.338738 0.357947 0.685539\n C 4.822670 0.156636 0.706725\n C 5.730302 1.060114 0.012750\n O 5.567623 1.131489 1.421168\n H 0.713206 -1.008758 -1.143823\n H 1.016551 0.737694 -0.981944\n H 0.643642 -0.204371 0.453297\n H 2.915648 0.126310 1.671947\n H 3.098592 1.411512 0.506184\n H 5.153146 -0.867128 0.863194\n H 5.323189 1.901321 -0.544280\n H 6.695674 0.695784 -0.328019"
  },
  {
    "path": "test/qm7/3969.xyz",
    "content": "17\ncharge = 0\n C 1.057527 -0.269235 0.079942\n C 2.572765 -0.204620 0.101171\n O 3.134599 -1.437934 0.517315\n C 3.141164 0.248277 -1.237982\n C 4.628184 0.437211 -1.215012\n C 5.557175 -0.577181 -1.692087\n O 5.271615 0.572047 -2.474340\n H 0.679747 -0.606715 1.046487\n H 0.712076 -0.969774 -0.688055\n H 0.621306 0.707555 -0.141867\n H 2.886033 0.506571 0.873824\n H 2.829790 -2.122294 -0.086085\n H 2.669260 1.195462 -1.523395\n H 2.881074 -0.478307 -2.017470\n H 4.995476 1.133000 -0.459704\n H 5.163782 -1.513393 -2.081629\n H 6.563416 -0.626790 -1.283913"
  },
  {
    "path": "test/qm7/3970.xyz",
    "content": "15\ncharge = 0\n C 1.106402 -1.980526 -1.077735\n C 2.283922 -1.515856 -0.693572\n O 3.443254 -1.949230 -1.249743\n C 4.604576 -1.423074 -0.800168\n C 5.783771 -1.798510 -1.296979\n C 7.030417 -1.245646 -0.826892\n C 8.235216 -1.584928 -1.288089\n H 0.209244 -1.606172 -0.606462\n H 1.017725 -2.728688 -1.854680\n H 2.397821 -0.764648 0.084346\n H 4.512352 -0.678657 -0.011977\n H 5.807694 -2.546981 -2.083432\n H 6.960930 -0.498744 -0.038073\n H 8.352573 -2.324435 -2.073368\n H 9.137592 -1.134207 -0.894876"
  },
  {
    "path": "test/qm7/3971.xyz",
    "content": "13\ncharge = 0\n C 0.913807 0.012313 0.200309\n C 2.235569 0.002814 0.213926\n O 2.935538 -0.664441 1.170427\n C 4.280010 -0.627590 1.117606\n C 5.024459 -1.261714 2.026618\n C 6.435608 -1.239004 1.994067\n C 7.639724 -1.239055 1.994145\n H 0.395885 0.554746 -0.577262\n H 0.334714 -0.510779 0.950152\n H 2.842804 0.518619 -0.525472\n H 4.716508 -0.058159 0.301334\n H 4.533572 -1.815705 2.820758\n H 8.703641 -1.236095 1.989913"
  },
  {
    "path": "test/qm7/3972.xyz",
    "content": "15\ncharge = 0\n C 2.921153 0.446469 1.837592\n C 4.025536 0.036497 1.236570\n O 5.172940 0.764834 1.271695\n C 6.041707 0.665214 0.226378\n C 5.693275 0.256554 -0.997688\n C 7.395960 1.077652 0.567624\n C 7.789425 1.467527 1.776343\n H 2.053009 -0.197214 1.855821\n H 2.868143 1.409964 2.328331\n H 4.110050 -0.919738 0.726806\n H 4.676241 0.001343 -1.260762\n H 6.448012 0.197838 -1.769083\n H 8.099357 1.056236 -0.258365\n H 7.099239 1.499825 2.610344\n H 8.814143 1.766979 1.957773"
  },
  {
    "path": "test/qm7/3973.xyz",
    "content": "13\ncharge = 0\n C 1.634830 1.449112 -1.459765\n C 2.919693 1.244022 -1.700596\n O 3.730227 0.703890 -0.752652\n C 5.055657 0.487992 -0.991218\n C 5.802829 -0.045444 -0.024138\n C 5.600309 0.837610 -2.261709\n C 6.076467 1.126309 -3.327003\n H 1.014525 1.880106 -2.232388\n H 1.185698 1.196700 -0.507812\n H 3.397761 1.486343 -2.643384\n H 5.362782 -0.301103 0.930569\n H 6.853768 -0.224168 -0.192758\n H 6.505454 1.379432 -4.268136"
  },
  {
    "path": "test/qm7/3974.xyz",
    "content": "15\ncharge = 0\n C 2.700927 -0.702074 0.798236\n C 2.223333 0.037491 -0.197705\n O 2.904196 0.850106 -1.027598\n C 4.297338 0.938660 -0.827149\n C 4.842750 1.902773 -1.866624\n C 6.280423 2.065616 -1.745952\n C 7.468677 2.184296 -1.627122\n H 2.011178 -1.304324 1.372678\n H 3.746970 -0.737384 1.070151\n H 1.167480 0.051216 -0.445912\n H 4.759015 -0.049307 -0.938542\n H 4.511490 1.301751 0.184740\n H 4.346934 2.871656 -1.752689\n H 4.592018 1.533099 -2.865635\n H 8.522572 2.295524 -1.528897"
  },
  {
    "path": "test/qm7/3975.xyz",
    "content": "15\ncharge = 0\n C 1.297357 -0.652279 -0.185716\n C 2.750054 -0.260217 -0.148271\n O 3.498652 -0.496289 -1.071631\n C 3.206141 0.428057 1.079658\n C 4.476945 0.824041 1.226880\n C 4.996324 1.498786 2.390658\n C 6.269431 1.880590 2.506122\n H 1.067143 -1.148667 -1.126246\n H 0.666069 0.233899 -0.069265\n H 1.066257 -1.317700 0.651665\n H 2.477469 0.605751 1.866144\n H 5.163919 0.620401 0.407717\n H 4.299102 1.695980 3.201624\n H 6.984588 1.695523 1.711314\n H 6.633759 2.386225 3.392026"
  },
  {
    "path": "test/qm7/3976.xyz",
    "content": "13\ncharge = 0\n C 3.191387 0.784848 -1.118518\n C 2.421508 0.036017 -0.061829\n O 1.221463 0.161150 0.051814\n C 3.141508 -0.868784 0.856247\n C 4.463365 -1.083907 0.824364\n C 5.146953 -1.950801 1.705668\n C 5.757243 -2.681849 2.441298\n H 2.495450 1.392334 -1.693332\n H 3.708236 0.093266 -1.788902\n H 3.947504 1.431198 -0.665230\n H 2.514341 -1.368689 1.586665\n H 5.078042 -0.575187 0.086125\n H 6.287402 -3.332196 3.096629"
  },
  {
    "path": "test/qm7/3977.xyz",
    "content": "15\ncharge = 0\n C 3.111320 0.865053 0.809495\n C 2.376354 -0.140259 -0.034679\n O 1.169133 -0.155825 -0.076578\n C 3.195860 -1.130309 -0.822364\n C 2.545928 -1.957265 -1.644298\n C 4.656977 -1.144048 -0.677927\n C 5.399039 -2.245634 -0.622667\n H 2.391262 1.459465 1.367946\n H 3.713404 1.524795 0.177302\n H 3.800567 0.365361 1.495318\n H 1.464303 -1.920178 -1.697997\n H 3.077324 -2.658826 -2.276003\n H 5.153852 -0.179834 -0.603422\n H 4.949307 -3.232771 -0.643395\n H 6.478268 -2.193594 -0.542813"
  },
  {
    "path": "test/qm7/3978.xyz",
    "content": "13\ncharge = 0\n C 1.022075 -0.121848 -0.174821\n C 2.528344 -0.099906 -0.164123\n O 3.173914 -1.040487 -0.553309\n C 3.222162 1.133251 0.347945\n C 2.542513 2.198540 0.789095\n C 4.645457 1.110834 0.339985\n C 5.846413 1.089588 0.332326\n H 0.696578 -1.080672 -0.572767\n H 0.622543 0.683423 -0.796091\n H 0.620807 0.007745 0.833275\n H 1.460548 2.214741 0.794753\n H 3.057600 3.078095 1.154363\n H 6.910397 1.063376 0.322788"
  },
  {
    "path": "test/qm7/3979.xyz",
    "content": "19\ncharge = 0\n C 3.063544 -1.116869 0.975331\n C 2.569121 0.052277 0.158343\n O 1.606056 0.682717 0.519830\n C 3.317052 0.404623 -1.131330\n C 2.942034 -0.648909 -2.182054\n C 2.881118 1.781162 -1.614526\n C 4.828823 0.383489 -0.900032\n H 2.271376 -1.442936 1.647159\n H 3.917627 -0.793077 1.577996\n H 3.403340 -1.950240 0.358469\n H 1.864132 -0.659346 -2.359947\n H 3.251303 -1.654168 -1.887133\n H 3.438016 -0.414103 -3.127606\n H 1.803682 1.818043 -1.776750\n H 3.386089 2.023016 -2.553293\n H 3.127908 2.552510 -0.882037\n H 5.187288 -0.603487 -0.600080\n H 5.124781 1.102808 -0.131697\n H 5.345099 0.655101 -1.824434"
  },
  {
    "path": "test/qm7/3980.xyz",
    "content": "13\ncharge = 0\n C 0.911879 0.024630 -0.026032\n C 2.411256 0.088704 -0.095082\n O 3.019467 0.229538 -1.130374\n C 3.101294 -0.029712 1.172246\n C 3.657350 -0.130213 2.240665\n C 4.364394 -0.242073 3.460862\n C 3.774117 -0.397771 4.646512\n H 0.494585 0.122723 -1.026863\n H 0.534991 0.822203 0.619690\n H 0.600394 -0.922933 0.421424\n H 5.448209 -0.194585 3.395283\n H 2.695800 -0.447886 4.738706\n H 4.362254 -0.478316 5.552353"
  },
  {
    "path": "test/qm7/3981.xyz",
    "content": "11\ncharge = 0\n C 1.028785 -0.068921 -0.067415\n C 2.526019 -0.004143 -0.136347\n O 3.130721 0.709009 -0.900457\n C 3.232930 -0.869217 0.789045\n C 3.814459 -1.594057 1.564590\n C 4.476672 -2.404947 2.432779\n C 5.061615 -3.123917 3.203379\n H 0.600139 0.614176 -0.798793\n H 0.690834 0.193553 0.938691\n H 0.691153 -1.090642 -0.260933\n H 5.581073 -3.757994 3.882960"
  },
  {
    "path": "test/qm7/3982.xyz",
    "content": "17\ncharge = 0\n C 1.095688 0.066587 -0.921349\n C 2.578259 0.192543 -0.685359\n O 3.247826 1.007145 -1.270341\n C 3.176174 -0.763693 0.321578\n C 4.695243 -0.726953 0.381155\n C 5.239470 -1.600757 1.461135\n C 6.058579 -2.626304 1.274779\n H 0.737067 0.911891 -1.505995\n H 0.549907 -0.000124 0.023022\n H 0.896147 -0.858883 -1.470450\n H 2.813854 -1.775252 0.103451\n H 2.742138 -0.513644 1.299197\n H 5.008041 0.309890 0.543582\n H 5.109374 -1.021147 -0.586680\n H 4.922083 -1.360820 2.475682\n H 6.402779 -2.902047 0.282435\n H 6.420881 -3.222621 2.104138"
  },
  {
    "path": "test/qm7/3983.xyz",
    "content": "15\ncharge = 0\n C 1.069650 0.017459 -0.315177\n C 2.574585 0.032015 -0.290100\n O 3.230758 0.037141 -1.302108\n C 3.220081 0.041216 1.076392\n C 4.741522 0.069309 1.015304\n C 5.346810 0.076454 2.335760\n C 5.829848 0.082427 3.434958\n H 0.715038 -0.007763 -1.343804\n H 0.676131 0.904994 0.188552\n H 0.688350 -0.850566 0.229816\n H 2.871006 -0.837190 1.630750\n H 2.838456 0.902767 1.635668\n H 5.068812 0.948334 0.452873\n H 5.100670 -0.793606 0.447469\n H 6.267285 0.087939 4.405027"
  },
  {
    "path": "test/qm7/3984.xyz",
    "content": "17\ncharge = 0\n C 0.878582 -0.368261 -0.128463\n C 2.364730 -0.031415 -0.103232\n O 3.134447 -1.224340 -0.193112\n C 2.792754 0.892205 -1.219495\n C 2.007116 1.494583 -2.100948\n C 2.708252 0.635646 1.202099\n C 3.629752 0.213563 2.053404\n H 0.599214 -0.818454 -1.084917\n H 0.261279 0.519217 0.025173\n H 0.664654 -1.080271 0.669296\n H 3.006063 -1.583775 -1.075300\n H 3.869691 1.040055 -1.259573\n H 0.928887 1.379742 -2.090331\n H 2.421070 2.136662 -2.869914\n H 2.131841 1.533057 1.410737\n H 4.210309 -0.678043 1.851418\n H 3.821269 0.747810 2.976657"
  },
  {
    "path": "test/qm7/3985.xyz",
    "content": "15\ncharge = 0\n C 1.010035 0.266744 0.081743\n C 2.526952 0.073279 0.000707\n O 3.160728 0.755548 1.083260\n C 2.856735 -1.400320 0.073425\n C 3.487770 -2.119308 -0.838984\n C 3.031676 0.687258 -1.227567\n C 3.410622 1.186767 -2.249547\n H 0.628881 -0.194702 0.997665\n H 0.512642 -0.197859 -0.770649\n H 0.777171 1.331973 0.098696\n H 2.856428 0.346534 1.899557\n H 2.514030 -1.871940 0.994252\n H 3.834467 -1.674541 -1.765261\n H 3.677350 -3.175107 -0.685199\n H 3.754613 1.639976 -3.149177"
  },
  {
    "path": "test/qm7/3986.xyz",
    "content": "13\ncharge = 0\n C 1.044741 -0.036340 0.043164\n C 2.578159 -0.027347 0.052004\n O 3.084017 -0.394585 -1.225157\n C 3.064969 1.309457 0.427581\n C 3.431563 2.421727 0.687090\n C 3.073198 -1.019681 1.013092\n C 3.437320 -1.832487 1.814532\n H 0.681582 0.705656 -0.670759\n H 0.650782 0.203064 1.031178\n H 0.702145 -1.027147 -0.255454\n H 2.972388 0.364906 -1.805941\n H 3.769988 3.401831 0.928585\n H 3.773448 -2.555154 2.520084"
  },
  {
    "path": "test/qm7/3987.xyz",
    "content": "19\ncharge = 0\n C 1.862494 -0.703807 -1.415204\n C 2.685100 -0.000498 -0.348547\n O 1.943277 1.069598 0.234574\n C 3.165135 -0.962870 0.692960\n C 4.384970 -1.060517 1.223736\n C 5.547988 -0.195693 0.852448\n C 4.683784 -2.083417 2.276007\n H 1.493021 0.019727 -2.144134\n H 1.000974 -1.208418 -0.965970\n H 2.458278 -1.457594 -1.936064\n H 3.533042 0.491931 -0.828785\n H 1.288973 0.687063 0.826553\n H 2.401654 -1.653155 1.056360\n H 5.302829 0.564494 0.113227\n H 6.369801 -0.805493 0.462164\n H 5.935040 0.313293 1.741329\n H 3.809358 -2.690896 2.513172\n H 5.030373 -1.602402 3.197047\n H 5.489417 -2.751346 1.952418"
  },
  {
    "path": "test/qm7/3988.xyz",
    "content": "17\ncharge = 0\n C 3.850267 0.437390 -0.968933\n C 2.724021 -0.051830 -0.080621\n O 2.034831 -1.146947 -0.674833\n C 3.123368 -0.409613 1.317428\n C 4.338372 -0.292456 1.858401\n C 4.654449 -0.675407 3.219030\n C 5.862388 -0.555493 3.769146\n H 3.459446 0.642094 -1.966384\n H 4.637874 -0.316561 -1.057805\n H 4.297563 1.354520 -0.578839\n H 1.960869 0.734245 -0.022109\n H 2.624103 -1.907234 -0.650551\n H 2.314316 -0.820941 1.919004\n H 5.156993 0.116833 1.270588\n H 3.836964 -1.084072 3.809358\n H 6.699613 -0.150893 3.209237\n H 6.052883 -0.855824 4.792083"
  },
  {
    "path": "test/qm7/3989.xyz",
    "content": "15\ncharge = 0\n C 0.917900 0.124765 -0.050261\n C 2.421001 0.022871 0.145346\n O 3.120266 0.740650 -0.861574\n C 2.832869 0.479541 1.508775\n C 3.447254 -0.295542 2.403634\n C 3.832313 0.129516 3.699260\n C 4.171176 0.460376 4.805599\n H 0.650370 -0.196851 -1.058654\n H 0.580390 1.157897 0.083970\n H 0.384028 -0.496059 0.672271\n H 2.734518 -1.016796 0.012628\n H 2.811582 1.651773 -0.853602\n H 2.605761 1.513264 1.765277\n H 3.678761 -1.327259 2.146298\n H 4.469219 0.761366 5.781844"
  },
  {
    "path": "test/qm7/3990.xyz",
    "content": "17\ncharge = 0\n C 0.956308 0.009268 0.044263\n C 2.457355 -0.080301 -0.130387\n O 2.926763 -1.396657 0.139327\n C 2.987383 0.378531 -1.474657\n C 2.198380 0.670268 -2.508615\n C 4.453624 0.427713 -1.560923\n C 5.152087 1.293696 -2.288675\n H 0.691270 -0.341964 1.042436\n H 0.433013 -0.616512 -0.684589\n H 0.601018 1.035784 -0.068573\n H 2.934756 0.533133 0.642313\n H 2.592311 -1.970179 -0.557567\n H 1.118403 0.663967 -2.429405\n H 2.617772 0.922443 -3.475973\n H 4.979022 -0.292006 -0.938126\n H 4.667475 2.061199 -2.883315\n H 6.235340 1.270607 -2.301014"
  },
  {
    "path": "test/qm7/3991.xyz",
    "content": "15\ncharge = 0\n C 0.903405 -0.138045 -0.038701\n C 2.404239 0.065067 -0.160433\n O 3.114746 -0.764809 0.734880\n C 2.884950 -0.133613 -1.585441\n C 3.338237 0.867797 -2.339572\n C 2.824848 -1.473046 -2.068054\n C 2.761768 -2.628491 -2.400520\n H 0.599960 0.000328 1.000497\n H 0.624849 -1.148520 -0.350572\n H 0.358974 0.572391 -0.664794\n H 2.659119 1.087117 0.131805\n H 3.002062 -1.676803 0.444360\n H 3.389859 1.875759 -1.943810\n H 3.666074 0.708493 -3.359197\n H 2.713410 -3.641425 -2.724550"
  },
  {
    "path": "test/qm7/3992.xyz",
    "content": "21\ncharge = 0\n C 2.976383 -1.437642 -0.085083\n C 2.527955 0.010589 -0.003747\n O 1.110734 0.083251 -0.038056\n C 3.113599 0.821607 1.176072\n C 2.653124 2.271127 1.030874\n C 2.634027 0.275511 2.518878\n C 4.639559 0.781764 1.123231\n H 2.512103 -1.908900 -0.953301\n H 2.675601 -2.001021 0.803891\n H 4.058562 -1.528016 -0.188806\n H 2.846309 0.520346 -0.920934\n H 0.765814 -0.514260 0.631189\n H 1.564322 2.335975 1.013157\n H 3.030719 2.708967 0.101863\n H 3.024290 2.877799 1.861512\n H 1.545074 0.326102 2.606714\n H 3.048189 0.871287 3.336533\n H 2.948122 -0.759103 2.679424\n H 5.008125 1.080714 0.136921\n H 5.034593 -0.212017 1.345680\n H 5.061296 1.474921 1.855878"
  },
  {
    "path": "test/qm7/3993.xyz",
    "content": "19\ncharge = 0\n C 2.970381 1.328071 0.405089\n C 2.518363 0.002055 -0.171966\n O 2.796048 -0.075062 -1.560639\n C 3.083994 -1.212061 0.591869\n C 2.385318 -2.493524 0.146882\n C 4.565470 -1.338217 0.420331\n C 5.471376 -1.165173 1.373364\n H 2.533580 2.152928 -0.161081\n H 4.060601 1.417365 0.370112\n H 2.664585 1.426951 1.449593\n H 1.426385 -0.059058 -0.107650\n H 3.710927 0.189089 -1.694286\n H 2.875111 -1.042125 1.655118\n H 2.531854 -2.655586 -0.923398\n H 1.309516 -2.433430 0.332052\n H 2.775677 -3.361068 0.682840\n H 4.901701 -1.620531 -0.577137\n H 5.184988 -0.902744 2.387548\n H 6.531135 -1.287281 1.179569"
  },
  {
    "path": "test/qm7/3994.xyz",
    "content": "17\ncharge = 0\n C 2.746781 -0.237246 1.369733\n C 2.425959 -0.008960 -0.094315\n O 2.865636 1.257349 -0.532605\n C 2.970415 -1.132048 -1.003937\n C 2.423178 -1.016442 -2.425701\n C 4.428371 -1.111120 -0.998890\n C 5.628063 -1.037287 -1.000245\n H 2.342638 0.580358 1.968550\n H 3.828325 -0.279978 1.526491\n H 2.315456 -1.175881 1.727478\n H 1.339351 0.007467 -0.228275\n H 3.829724 1.253661 -0.503314\n H 2.645013 -2.087335 -0.573907\n H 2.678347 -0.044435 -2.849040\n H 1.335014 -1.113038 -2.415793\n H 2.834166 -1.795639 -3.068841\n H 6.691853 -0.998446 -1.007000"
  },
  {
    "path": "test/qm7/3995.xyz",
    "content": "15\ncharge = 0\n C 1.079886 -0.190477 -0.113441\n C 2.570394 0.070754 0.058314\n O 2.907871 1.411295 -0.254229\n C 3.028710 -0.304572 1.394855\n C 3.393806 -0.584688 2.510192\n C 3.800224 -0.941068 3.820755\n C 4.870527 -0.443397 4.439763\n H 0.777108 0.093523 -1.122446\n H 0.504509 0.396204 0.606702\n H 0.849869 -1.245820 0.045730\n H 3.120427 -0.529743 -0.674508\n H 2.600934 1.968296 0.467473\n H 3.175196 -1.668655 4.333083\n H 5.515338 0.282668 3.959287\n H 5.122211 -0.754439 5.446071"
  },
  {
    "path": "test/qm7/3996.xyz",
    "content": "13\ncharge = 0\n C 1.067106 -0.088714 0.018728\n C 2.588887 -0.024383 0.003237\n O 3.096628 0.230667 -1.292976\n C 3.087873 0.945244 0.975756\n C 3.479790 1.775288 1.761790\n C 3.929094 2.705577 2.651165\n C 4.324575 3.530160 3.436555\n H 0.732613 -0.829634 -0.708848\n H 0.641144 0.882741 -0.242878\n H 0.699463 -0.366747 1.008236\n H 2.988522 -1.008910 0.269071\n H 2.888703 1.141903 -1.521619\n H 4.675792 4.256406 4.130683"
  },
  {
    "path": "test/qm7/3997.xyz",
    "content": "19\ncharge = 0\n C 3.726441 -0.025381 -1.875233\n C 3.110631 -0.273113 -0.512683\n O 3.040883 -1.661604 -0.220248\n C 3.862430 0.413024 0.628584\n C 5.336292 0.127775 0.725493\n C 5.744722 -1.224210 1.220301\n C 6.233683 1.056950 0.405902\n H 3.130244 -0.501863 -2.659566\n H 4.742637 -0.421751 -1.919464\n H 3.768321 1.044115 -2.095803\n H 2.091839 0.143872 -0.506750\n H 2.613668 -2.102294 -0.959133\n H 3.369218 0.115934 1.560984\n H 3.713471 1.490196 0.513677\n H 5.331231 -1.406234 2.217953\n H 6.830594 -1.316526 1.273463\n H 5.344597 -2.011717 0.578147\n H 5.934702 2.042376 0.063992\n H 7.298695 0.864651 0.481293"
  },
  {
    "path": "test/qm7/3998.xyz",
    "content": "19\ncharge = 0\n C 0.972580 0.368877 0.338177\n C 2.481317 0.229192 0.406847\n O 2.873688 -0.512819 1.551275\n C 3.060123 -0.364672 -0.870027\n C 4.584669 -0.413098 -0.877745\n C 5.133553 -1.102811 -2.080946\n C 5.937954 -0.553754 -2.980654\n H 0.585908 0.788141 1.268687\n H 0.501757 -0.607633 0.179650\n H 0.672545 1.018940 -0.487195\n H 2.924217 1.219047 0.564830\n H 2.444369 -1.372709 1.507074\n H 2.706311 0.215624 -1.728942\n H 2.654990 -1.378124 -0.998914\n H 4.914660 -0.932613 0.028919\n H 4.986350 0.604143 -0.821526\n H 4.828181 -2.140256 -2.215307\n H 6.267847 0.476942 -2.889610\n H 6.300462 -1.112014 -3.836093"
  },
  {
    "path": "test/qm7/3999.xyz",
    "content": "17\ncharge = 0\n C 1.082805 -0.108675 0.337961\n C 2.585275 -0.082159 0.135648\n O 3.097112 -1.386565 -0.087433\n C 2.993348 0.872395 -0.977053\n C 4.509702 0.974627 -1.133687\n C 4.908764 1.828083 -2.239116\n C 5.216979 2.537074 -3.158123\n H 0.818899 -0.808679 1.132464\n H 0.575255 -0.423207 -0.580478\n H 0.701779 0.879814 0.605001\n H 3.065148 0.238270 1.067507\n H 2.637776 -1.760237 -0.845888\n H 2.577204 1.864711 -0.778681\n H 2.551074 0.534158 -1.921904\n H 4.924785 -0.027672 -1.274749\n H 4.949079 1.360133 -0.206550\n H 5.498016 3.163620 -3.970937"
  },
  {
    "path": "test/qm7/4000.xyz",
    "content": "17\ncharge = 0\n C 1.032563 -0.080925 0.008736\n C 2.530558 0.134247 0.051126\n O 3.008337 0.619977 -1.206036\n C 3.220035 -0.263819 -2.196911\n C 3.050921 -1.583334 -2.203537\n C 3.002853 1.119378 1.075457\n C 2.281340 1.628560 2.061912\n H 0.766788 -0.744365 -0.814381\n H 0.516748 0.870625 -0.132358\n H 0.682346 -0.535559 0.937540\n H 3.036819 -0.820416 0.254456\n H 3.585033 0.256414 -3.076914\n H 2.677814 -2.152966 -1.363530\n H 3.300419 -2.127291 -3.103827\n H 4.047827 1.399929 0.969539\n H 1.235018 1.381884 2.202834\n H 2.719892 2.317351 2.774124"
  },
  {
    "path": "test/qm7/4001.xyz",
    "content": "15\ncharge = 0\n C 0.901594 -0.046225 0.327047\n C 2.392670 -0.033340 0.056850\n O 2.571041 -0.383221 -1.309731\n C 3.847625 -0.607459 -1.701987\n C 4.153650 -0.990267 -2.932574\n C 2.994052 1.264371 0.367009\n C 3.484615 2.327809 0.628264\n H 0.498503 -1.034514 0.102399\n H 0.402379 0.692713 -0.300521\n H 0.707549 0.191914 1.373263\n H 2.881446 -0.793790 0.682455\n H 4.607471 -0.445772 -0.940680\n H 3.391359 -1.136195 -3.687407\n H 5.188129 -1.157649 -3.195920\n H 3.919005 3.273436 0.853132"
  },
  {
    "path": "test/qm7/4002.xyz",
    "content": "19\ncharge = 0\n C 3.659823 2.919026 3.179767\n C 4.620497 2.772812 2.028420\n O 4.063224 1.866626 1.098459\n C 4.782184 1.607562 -0.011935\n C 5.972794 2.091031 -0.361156\n C 6.649688 1.716354 -1.640527\n C 6.894489 2.909416 -2.558049\n H 4.063649 3.614968 3.918121\n H 3.492111 1.957393 3.668209\n H 2.697760 3.302237 2.834791\n H 5.592181 2.392910 2.370678\n H 4.797350 3.738141 1.536079\n H 4.251900 0.903620 -0.646941\n H 6.491664 2.796220 0.280945\n H 6.048331 0.965590 -2.163628\n H 7.611524 1.236482 -1.421037\n H 5.951090 3.379868 -2.845060\n H 7.417466 2.608285 -3.469316\n H 7.503895 3.668869 -2.060432"
  },
  {
    "path": "test/qm7/4003.xyz",
    "content": "19\ncharge = 0\n C 0.262812 -1.901477 0.158372\n C 1.642666 -2.462127 0.393554\n O 2.543667 -1.376989 0.437408\n C 3.869920 -1.559464 0.635094\n C 4.651732 -2.626773 0.824550\n C 4.300114 -4.082979 0.886717\n C 6.130280 -2.344759 1.007878\n H -0.469894 -2.710448 0.117209\n H 0.225609 -1.352713 -0.784502\n H -0.018621 -1.220482 0.963717\n H 1.922067 -3.148312 -0.415004\n H 1.676824 -3.015659 1.339661\n H 4.343923 -0.581525 0.626527\n H 3.245930 -4.305843 0.757832\n H 4.614424 -4.502650 1.849289\n H 4.853981 -4.634486 0.118256\n H 6.567922 -1.848714 0.137409\n H 6.681112 -3.275707 1.155255\n H 6.326421 -1.715692 1.880298"
  },
  {
    "path": "test/qm7/4004.xyz",
    "content": "17\ncharge = 0\n C 0.734876 1.265907 -1.509472\n C 2.121458 1.817947 -1.710227\n O 3.035807 0.977582 -1.026970\n C 4.333915 1.302357 -1.084847\n C 4.904652 2.338385 -1.715215\n C 6.333375 2.547685 -1.678582\n C 6.979457 3.549926 -2.276666\n H 0.005437 1.893558 -2.025598\n H 0.477898 1.240068 -0.449058\n H 0.659966 0.252406 -1.907451\n H 2.203622 2.838011 -1.314724\n H 2.385863 1.849377 -2.774561\n H 4.931779 0.588156 -0.526528\n H 4.306689 3.051212 -2.272615\n H 6.910039 1.817988 -1.112412\n H 6.450239 4.302460 -2.852378\n H 8.055529 3.647775 -2.208585"
  },
  {
    "path": "test/qm7/4005.xyz",
    "content": "15\ncharge = 0\n C 1.201002 0.319076 -0.025499\n C 2.693510 0.488312 0.077025\n O 3.304013 -0.741988 -0.281371\n C 4.636211 -0.804136 -0.255419\n C 5.495769 0.172830 0.074614\n C 6.893802 -0.036411 0.057463\n C 8.089018 -0.184836 0.052168\n H 0.702488 1.252410 0.243672\n H 0.852405 -0.464790 0.649032\n H 0.910033 0.054128 -1.043396\n H 2.994499 0.754382 1.097702\n H 3.051657 1.276390 -0.596642\n H 4.989827 -1.787113 -0.546270\n H 5.145435 1.156389 0.365711\n H 9.143822 -0.322342 0.045311"
  },
  {
    "path": "test/qm7/4006.xyz",
    "content": "19\ncharge = 0\n C 2.050347 -0.933158 -0.163832\n C 3.457218 -0.400889 -0.075167\n O 4.284550 -1.422377 0.443927\n C 5.600131 -1.152172 0.600277\n C 6.189654 0.009675 0.310343\n C 6.321788 -2.344342 1.144155\n C 6.296040 -3.541922 0.201056\n H 1.383931 -0.163429 -0.558789\n H 1.686082 -1.231596 0.820894\n H 2.004213 -1.800258 -0.825357\n H 3.506237 0.476775 0.581837\n H 3.827587 -0.097594 -1.062584\n H 5.659708 0.863677 -0.086544\n H 7.252195 0.115233 0.477906\n H 5.855413 -2.621852 2.096104\n H 7.351313 -2.054510 1.362297\n H 5.270902 -3.848206 -0.012298\n H 6.819084 -4.392597 0.643341\n H 6.782017 -3.300958 -0.747366"
  },
  {
    "path": "test/qm7/4007.xyz",
    "content": "17\ncharge = 0\n C 0.961355 0.109473 -0.746812\n C 2.426208 0.018032 -0.406966\n O 3.168458 0.292572 -1.577958\n C 4.514079 0.262324 -1.490520\n C 5.214335 -0.007873 -0.379876\n C 5.176333 0.560300 -2.757141\n C 4.550568 0.836931 -3.896935\n H 0.359149 -0.098208 0.140196\n H 0.696750 -0.614507 -1.519637\n H 0.708816 1.108016 -1.108140\n H 2.682983 -0.983026 -0.037796\n H 2.695049 0.740667 0.373968\n H 4.759286 -0.232440 0.573384\n H 6.293961 -0.003245 -0.430678\n H 6.260685 0.543367 -2.717833\n H 3.469259 0.858111 -3.954107\n H 5.108034 1.049005 -4.800940"
  },
  {
    "path": "test/qm7/4008.xyz",
    "content": "15\ncharge = 0\n C 1.700156 -0.692863 0.792927\n C 2.689757 0.157259 0.040627\n O 3.981299 -0.383104 0.251147\n C 5.014035 0.248565 -0.348332\n C 4.940697 1.336712 -1.124111\n C 6.261667 -0.386336 -0.062746\n C 7.311231 -0.918863 0.176073\n H 0.690557 -0.301812 0.650843\n H 1.923051 -0.693022 1.861225\n H 1.724500 -1.723653 0.435400\n H 2.668604 1.196205 0.393413\n H 2.469581 0.164271 -1.034451\n H 4.007746 1.831221 -1.351949\n H 5.849896 1.741771 -1.542727\n H 8.241924 -1.390573 0.386061"
  },
  {
    "path": "test/qm7/4009.xyz",
    "content": "21\ncharge = 0\n C 2.365626 -2.427801 1.795427\n C 3.284679 -1.434342 1.129079\n O 4.406293 -2.121689 0.634127\n C 5.314969 -1.328925 -0.107150\n C 6.183012 -0.472785 0.799944\n C 6.147661 -2.274799 -0.954603\n C 5.333461 -3.063794 -1.964261\n H 1.481798 -1.922095 2.190792\n H 2.875433 -2.927340 2.621576\n H 2.039936 -3.189340 1.084156\n H 3.584225 -0.659642 1.849407\n H 2.766079 -0.923892 0.302394\n H 4.737139 -0.671100 -0.778772\n H 6.774526 -1.109220 1.462911\n H 5.585338 0.201879 1.415883\n H 6.867350 0.139745 0.208029\n H 6.673994 -2.957730 -0.278432\n H 6.916403 -1.686606 -1.466254\n H 4.570244 -3.661213 -1.463356\n H 5.968516 -3.739181 -2.541935\n H 4.829108 -2.397930 -2.670771"
  },
  {
    "path": "test/qm7/4010.xyz",
    "content": "19\ncharge = 0\n C 1.541802 1.608691 1.707837\n C 2.988996 1.800868 2.083557\n O 3.778163 1.087241 1.158962\n C 5.132209 1.113020 1.297794\n C 5.742648 0.293047 0.212671\n C 5.778694 1.775770 2.261783\n C 7.256757 1.838980 2.461721\n H 0.898782 2.149702 2.405315\n H 1.271083 0.551568 1.738196\n H 1.350332 1.983482 0.700568\n H 3.181957 1.431683 3.099562\n H 3.261223 2.864444 2.061385\n H 5.371035 -0.733715 0.267891\n H 6.828139 0.273776 0.268911\n H 5.449725 0.689453 -0.763263\n H 5.192292 2.331996 2.984765\n H 7.812321 1.268976 1.717309\n H 7.538507 1.452249 3.446885\n H 7.616946 2.872347 2.418039"
  },
  {
    "path": "test/qm7/4011.xyz",
    "content": "21\ncharge = 0\n C 3.204870 0.852056 -0.534769\n C 4.608245 0.369087 -0.257764\n O 4.573578 -0.405479 0.915437\n C 5.797489 -0.975716 1.381160\n C 6.376606 -1.946771 0.357058\n C 6.812452 0.109067 1.728031\n C 5.390247 -1.727441 2.637765\n H 3.183976 1.460581 -1.441825\n H 2.835738 1.456043 0.296424\n H 2.527512 0.006411 -0.668997\n H 5.281996 1.229169 -0.142673\n H 4.973686 -0.221067 -1.109277\n H 6.726324 -1.433774 -0.541284\n H 5.624136 -2.683427 0.066367\n H 7.230177 -2.478071 0.783976\n H 7.165929 0.637907 0.840381\n H 7.684555 -0.333953 2.214152\n H 6.370070 0.836129 2.412894\n H 4.645036 -2.487730 2.395688\n H 4.952170 -1.038287 3.362435\n H 6.253011 -2.215616 3.095620"
  },
  {
    "path": "test/qm7/4012.xyz",
    "content": "19\ncharge = 0\n C 0.934000 -1.247855 -1.906819\n C 2.381910 -0.927070 -2.178941\n O 3.140438 -1.287703 -1.047252\n C 4.522791 -1.008524 -1.162582\n C 5.115598 -1.164978 0.223441\n C 5.186152 -1.923877 -2.148493\n C 5.880696 -1.523373 -3.203084\n H 0.316636 -0.969112 -2.763734\n H 0.575581 -0.704054 -1.030516\n H 0.804993 -2.316176 -1.722284\n H 2.507853 0.148187 -2.381085\n H 2.736743 -1.465713 -3.068111\n H 4.656179 0.030820 -1.504062\n H 4.988723 -2.191905 0.573807\n H 4.610050 -0.498388 0.924477\n H 6.181202 -0.930019 0.212850\n H 5.071098 -2.986600 -1.940228\n H 6.001049 -0.468225 -3.431388\n H 6.360430 -2.227956 -3.872888"
  },
  {
    "path": "test/qm7/4013.xyz",
    "content": "17\ncharge = 0\n C 0.747319 1.758700 -0.502942\n C 2.220055 2.019560 -0.317052\n O 2.939911 0.976244 -0.938215\n C 4.337900 1.085783 -0.808491\n C 4.947550 -0.204554 -1.323962\n C 4.872003 2.252430 -1.522300\n C 5.317788 3.200050 -2.109504\n H 0.161375 2.548158 -0.027211\n H 0.463950 0.802344 -0.059110\n H 0.493756 1.733108 -1.564367\n H 2.476133 2.058100 0.753079\n H 2.502463 2.984986 -0.757421\n H 4.594134 1.205875 0.257190\n H 4.692934 -0.341483 -2.375616\n H 4.554076 -1.045924 -0.751883\n H 6.033383 -0.178865 -1.225460\n H 5.711170 4.039179 -2.633234"
  },
  {
    "path": "test/qm7/4014.xyz",
    "content": "19\ncharge = 0\n C 0.813633 -1.381582 -1.519181\n C 2.169392 -0.956639 -1.015070\n O 3.160665 -1.614024 -1.763803\n C 4.463787 -1.266942 -1.358985\n C 5.454002 -1.925791 -2.252663\n C 6.446477 -2.696101 -1.826438\n C 7.471282 -3.336369 -2.697109\n H 0.023965 -0.884607 -0.951279\n H 0.686975 -2.460940 -1.416162\n H 0.696939 -1.122436 -2.573297\n H 2.278676 -1.204095 0.052823\n H 2.292081 0.134448 -1.106059\n H 4.637053 -1.563385 -0.313059\n H 4.580509 -0.170614 -1.409170\n H 5.334617 -1.732800 -3.317175\n H 6.534275 -2.883355 -0.756605\n H 7.302127 -3.104879 -3.750344\n H 7.461330 -4.424558 -2.578975\n H 8.479503 -3.002552 -2.431349"
  },
  {
    "path": "test/qm7/4015.xyz",
    "content": "21\ncharge = 0\n C 1.218959 1.146483 -0.329940\n C 2.701331 0.903682 -0.460136\n O 3.278837 1.969130 -1.170451\n C 4.664572 1.826284 -1.340782\n C 5.220403 3.019630 -2.094072\n C 4.991903 4.314534 -1.329216\n C 6.696698 2.801246 -2.391333\n H 0.746576 0.328296 0.218136\n H 0.753189 1.216838 -1.314835\n H 1.027221 2.077655 0.206839\n H 2.892107 -0.045306 -0.986061\n H 3.167892 0.819106 0.534050\n H 4.882424 0.897994 -1.893410\n H 5.161069 1.742802 -0.358384\n H 4.676679 3.077717 -3.045021\n H 5.530826 4.299178 -0.375899\n H 3.932654 4.462795 -1.115544\n H 5.351651 5.174228 -1.900193\n H 7.274031 2.718497 -1.464784\n H 7.107401 3.638928 -2.959586\n H 6.862697 1.889781 -2.971859"
  },
  {
    "path": "test/qm7/4016.xyz",
    "content": "19\ncharge = 0\n C 1.516454 0.846928 -1.048281\n C 2.939004 1.032975 -0.585355\n O 3.183998 2.405242 -0.403610\n C 4.496236 2.669069 0.028792\n C 4.709223 4.147714 0.137692\n C 4.389461 4.949268 -1.081806\n C 5.185329 4.683059 1.256248\n H 1.300738 -0.213771 -1.194185\n H 1.347951 1.366716 -1.993428\n H 0.817289 1.243333 -0.309560\n H 3.644378 0.621496 -1.324669\n H 3.111265 0.493155 0.358986\n H 5.213397 2.249546 -0.699035\n H 4.689743 2.184338 0.996329\n H 3.337763 4.827548 -1.352112\n H 4.975955 4.602120 -1.939417\n H 4.594493 6.009105 -0.927167\n H 5.394159 4.075373 2.130101\n H 5.386053 5.746075 1.334360"
  },
  {
    "path": "test/qm7/4017.xyz",
    "content": "17\ncharge = 0\n C 0.937469 -0.021552 -0.122979\n C 2.433162 -0.000408 0.061551\n O 2.947635 -1.265654 -0.277651\n C 4.344925 -1.321906 -0.129399\n C 4.844469 -2.638066 -0.487035\n C 5.281056 -3.719024 -0.777627\n C 5.794111 -5.028226 -1.131500\n H 0.509996 0.950260 0.133429\n H 0.482841 -0.779807 0.517129\n H 0.682245 -0.249754 -1.159399\n H 2.691530 0.243034 1.104292\n H 2.891067 0.774074 -0.573918\n H 4.627091 -1.091560 0.910636\n H 4.826179 -0.560797 -0.764580\n H 4.980063 -5.688537 -1.440918\n H 6.301231 -5.495914 -0.283945\n H 6.505531 -4.963164 -1.958485"
  },
  {
    "path": "test/qm7/4018.xyz",
    "content": "19\ncharge = 0\n C 2.891164 -0.230430 -0.670629\n C 4.209530 -0.528866 -0.002991\n O 4.002751 -0.656271 1.381589\n C 5.183394 -0.938630 2.086743\n C 4.868209 -1.027578 3.568526\n C 4.386910 0.262499 4.145653\n C 4.951631 0.890793 5.167458\n H 3.026633 -0.128981 -1.749618\n H 2.467676 0.699892 -0.287119\n H 2.175818 -1.034264 -0.486327\n H 4.934179 0.276229 -0.200946\n H 4.643604 -1.458690 -0.403265\n H 5.932004 -0.151693 1.905207\n H 5.613699 -1.890596 1.738199\n H 5.763825 -1.364649 4.099004\n H 4.100933 -1.799987 3.699672\n H 3.511910 0.695873 3.667705\n H 5.827120 0.487608 5.668384\n H 4.559309 1.828132 5.544956"
  },
  {
    "path": "test/qm7/4019.xyz",
    "content": "17\ncharge = 0\n C 1.295018 1.343379 -0.052935\n C 2.706216 0.813763 -0.056026\n O 3.556221 1.784091 -0.619111\n C 4.894906 1.374670 -0.663104\n C 5.707173 2.499275 -1.285260\n C 7.118297 2.170812 -1.377071\n C 8.280676 1.878514 -1.443347\n H 0.615291 0.606896 0.381012\n H 0.963855 1.562096 -1.069886\n H 1.230062 2.261459 0.534113\n H 2.768684 -0.119411 -0.636854\n H 3.034378 0.579379 0.968402\n H 5.003974 0.457736 -1.260790\n H 5.270077 1.155153 0.347318\n H 5.573687 3.406436 -0.687790\n H 5.309178 2.715618 -2.281536\n H 9.312917 1.627545 -1.505945"
  },
  {
    "path": "test/qm7/4020.xyz",
    "content": "19\ncharge = 0\n C 1.058466 1.316443 -1.223180\n C 2.494876 0.928738 -0.982919\n O 3.288030 1.419517 -2.039231\n C 4.656961 1.102185 -1.898877\n C 5.426369 1.633685 -3.087914\n C 4.962024 1.059509 -4.416877\n O 3.702132 1.541511 -4.818376\n H 0.428591 0.954186 -0.408040\n H 0.691130 0.885270 -2.156705\n H 0.956768 2.401715 -1.281476\n H 2.597705 -0.164924 -0.918838\n H 2.855468 1.345742 -0.030793\n H 4.775139 0.008867 -1.831201\n H 5.042595 1.532718 -0.962901\n H 6.483244 1.387562 -2.937969\n H 5.347644 2.724985 -3.121526\n H 4.962887 -0.041387 -4.356099\n H 5.666618 1.336673 -5.205610\n H 3.135565 1.511096 -4.037848"
  },
  {
    "path": "test/qm7/4021.xyz",
    "content": "13\ncharge = 0\n C 1.211712 1.158361 0.507608\n C 2.492719 0.839844 0.483744\n O 3.441805 1.677118 0.997684\n C 4.721382 1.298590 0.944630\n C 5.716177 2.052258 1.422043\n C 7.078323 1.561678 1.322219\n O 8.055735 2.150808 1.716457\n H 0.486974 0.473122 0.092300\n H 0.867434 2.091581 0.933951\n H 2.875861 -0.086612 0.064771\n H 4.914461 0.329526 0.485309\n H 5.534363 3.017008 1.880438\n H 7.177466 0.563417 0.838645"
  },
  {
    "path": "test/qm7/4022.xyz",
    "content": "13\ncharge = 0\n C 2.655432 -0.953908 2.543628\n C 3.652848 -0.231258 2.065094\n O 4.929939 -0.389051 2.513326\n C 5.952379 -0.123610 1.658165\n C 5.890034 -0.042200 0.331548\n C 7.224538 0.056309 2.406333\n O 8.284174 0.283739 1.890350\n H 1.644912 -0.749895 2.218916\n H 2.823433 -1.741054 3.267495\n H 3.525358 0.561337 1.332356\n H 4.983667 -0.213556 -0.232375\n H 6.804247 0.189158 -0.198208\n H 7.113340 -0.039002 3.505274"
  },
  {
    "path": "test/qm7/4023.xyz",
    "content": "15\ncharge = 0\n C 2.418361 -0.408545 2.612307\n C 3.213291 -1.165514 3.361344\n O 4.442046 -1.629550 3.060313\n C 4.961149 -1.286615 1.792086\n C 6.326766 -1.924940 1.654399\n C 6.280321 -3.425973 1.568279\n O 7.002052 -4.077991 0.864802\n H 1.454759 -0.120651 3.008488\n H 2.678391 -0.059642 1.622461\n H 2.921984 -1.498059 4.351750\n H 5.038826 -0.196432 1.704368\n H 4.277740 -1.636046 1.006965\n H 6.922930 -1.664081 2.537545\n H 6.850802 -1.541630 0.776595\n H 5.524272 -3.916732 2.216308"
  },
  {
    "path": "test/qm7/4024.xyz",
    "content": "17\ncharge = 0\n C 0.591509 -0.393438 -0.020695\n C 1.908789 0.172053 -0.480179\n O 1.991730 0.870749 -1.460789\n C 3.115123 -0.184090 0.360215\n C 4.443630 0.184579 -0.272652\n C 4.836549 -0.747482 -1.405797\n O 4.961525 -2.096735 -0.992432\n H -0.229210 0.086197 -0.551168\n H 0.466166 -0.278132 1.058772\n H 0.575005 -1.467697 -0.229881\n H 3.078882 -1.254433 0.590689\n H 2.982090 0.326730 1.322475\n H 5.228604 0.171054 0.492516\n H 4.392938 1.205096 -0.662474\n H 5.765851 -0.394795 -1.871404\n H 4.065007 -0.742229 -2.177925\n H 5.710622 -2.160124 -0.394470"
  },
  {
    "path": "test/qm7/4025.xyz",
    "content": "15\ncharge = 0\n C 2.096966 0.092990 1.228430\n C 3.414316 -0.020239 0.510539\n O 4.459198 -0.142696 1.109535\n C 3.351813 0.030504 -0.971637\n C 4.460460 -0.000916 -1.706534\n C 4.519170 0.041152 -3.191720\n O 3.276393 0.035415 -3.843031\n H 2.250427 0.052402 2.304869\n H 1.430048 -0.716845 0.917289\n H 1.602277 1.030558 0.957434\n H 2.377374 0.121338 -1.441941\n H 5.413636 -0.067865 -1.184374\n H 5.162812 -0.781535 -3.541119\n H 5.025063 0.963616 -3.499994\n H 2.832456 -0.792680 -3.640246"
  },
  {
    "path": "test/qm7/4026.xyz",
    "content": "13\ncharge = 0\n C 1.768793 -0.625155 -0.513927\n C 3.169391 -0.205330 -0.176435\n O 4.107532 -0.965160 -0.227670\n C 3.345572 1.219323 0.231399\n C 4.540210 1.711434 0.555285\n C 4.720573 3.122623 0.960243\n O 3.825607 3.925724 1.029675\n H 1.746689 -1.675305 -0.797028\n H 1.381871 -0.008992 -1.331393\n H 1.111718 -0.455081 0.344525\n H 2.475129 1.868847 0.263906\n H 5.413318 1.065838 0.524263\n H 5.760316 3.416324 1.206268"
  },
  {
    "path": "test/qm7/4027.xyz",
    "content": "15\ncharge = 0\n C 0.905024 -0.175685 0.168198\n C 2.408470 -0.155964 0.130681\n O 3.031098 0.677593 0.759776\n C 3.147369 -1.161732 -0.681279\n C 2.516489 -2.119829 -1.357117\n C 4.645205 -1.010512 -0.695558\n O 5.216560 -1.085048 0.587338\n H 0.560605 0.641724 0.798360\n H 0.541933 -1.123322 0.573665\n H 0.486557 -0.065746 -0.834944\n H 1.436973 -2.213381 -1.360505\n H 3.069506 -2.851014 -1.937301\n H 4.899211 -0.058525 -1.183446\n H 5.084957 -1.814299 -1.289456\n H 4.864225 -0.330561 1.074678"
  },
  {
    "path": "test/qm7/4028.xyz",
    "content": "13\ncharge = 0\n C 0.855285 0.409106 -0.783646\n C 2.306919 0.255335 -0.419857\n O 2.748431 -0.802659 -0.030655\n C 3.209387 1.435476 -0.544097\n C 2.806050 2.635126 -0.963757\n C 4.644599 1.243882 -0.172666\n O 5.461608 2.125747 -0.234012\n H 0.353448 -0.544212 -0.632459\n H 0.747197 0.716649 -1.826841\n H 0.379132 1.173984 -0.164967\n H 1.781463 2.840927 -1.247891\n H 3.526459 3.444436 -1.026512\n H 4.909013 0.228395 0.165261"
  },
  {
    "path": "test/qm7/4029.xyz",
    "content": "17\ncharge = 0\n C 2.935173 -1.138009 -0.384803\n C 2.458965 0.289493 -0.428435\n O 1.497809 0.617803 -1.078493\n C 3.254905 1.318236 0.400658\n C 2.736726 2.720486 0.154251\n C 3.183840 0.949385 1.873286\n O 4.629736 1.214229 0.035528\n H 2.601920 -1.658199 -1.281674\n H 2.479611 -1.630067 0.480406\n H 4.017207 -1.200277 -0.274631\n H 1.691495 2.810033 0.450624\n H 2.790442 2.975297 -0.907075\n H 3.334488 3.433139 0.725433\n H 2.148696 0.935683 2.220466\n H 3.739652 1.686330 2.456254\n H 3.629656 -0.030029 2.051866\n H 4.742499 1.631656 -0.823681"
  },
  {
    "path": "test/qm7/4030.xyz",
    "content": "13\ncharge = 0\n C 1.061537 0.034862 -0.086138\n C 2.560161 0.059121 0.001778\n O 3.164592 0.614999 0.887577\n C 3.260206 -0.637976 -1.059715\n C 3.832060 -1.228831 -1.941869\n C 4.577938 -1.893405 -3.000259\n O 5.936076 -2.101336 -2.696325\n H 0.637335 0.591471 0.747834\n H 0.705765 -0.998747 -0.069507\n H 0.736691 0.469639 -1.035063\n H 4.452062 -1.311363 -3.925105\n H 4.147140 -2.880912 -3.186786\n H 6.306115 -1.273822 -2.376003"
  },
  {
    "path": "test/qm7/4031.xyz",
    "content": "11\ncharge = 0\n C 0.928084 0.016678 -0.000628\n C 2.420672 0.141459 0.024535\n O 3.046517 0.621165 0.936268\n C 3.112263 -0.361675 -1.153300\n C 3.680380 -0.759565 -2.142021\n C 4.383803 -1.279933 -3.288318\n O 4.529405 -0.671815 -4.315095\n H 0.514501 0.417164 0.923347\n H 0.643081 -1.032259 -0.118850\n H 0.525020 0.557115 -0.861324\n H 4.786174 -2.300934 -3.148414"
  },
  {
    "path": "test/qm7/4032.xyz",
    "content": "15\ncharge = 0\n C 2.443819 -1.420134 -1.245062\n C 2.697277 -0.065236 -0.656275\n O 2.350938 0.960649 -1.184641\n C 3.475194 -0.042506 0.654331\n C 4.958091 0.028565 0.308589\n C 5.529850 1.405251 0.152059\n O 5.600080 -0.976999 0.140523\n H 2.035917 -1.327192 -2.249740\n H 1.736527 -1.962692 -0.610093\n H 3.370081 -2.001583 -1.253090\n H 3.303908 -0.955975 1.224108\n H 3.164590 0.837879 1.217204\n H 4.881834 2.006171 -0.492211\n H 6.538604 1.353536 -0.253100\n H 5.550660 1.900346 1.127889"
  },
  {
    "path": "test/qm7/4033.xyz",
    "content": "15\ncharge = 0\n C 1.169051 0.037390 -0.710361\n C 2.558583 -0.399690 -0.346789\n O 3.037967 -1.428177 -0.755194\n C 3.330254 0.517723 0.581774\n C 4.824369 0.310453 0.489655\n C 5.408517 0.843361 -0.784417\n O 4.781022 1.424200 -1.627697\n H 0.631155 -0.774992 -1.195566\n H 1.243086 0.885075 -1.398748\n H 0.621704 0.386208 0.169313\n H 2.974841 0.305250 1.597271\n H 3.062308 1.555759 0.369589\n H 5.074611 -0.754997 0.542581\n H 5.358255 0.788898 1.319847\n H 6.498976 0.673148 -0.910248"
  },
  {
    "path": "test/qm7/4034.xyz",
    "content": "19\ncharge = 0\n C 0.978961 -0.090217 -0.103379\n C 2.480895 -0.072691 -0.311517\n O 2.805475 0.125604 -1.680396\n C 3.165714 0.955597 0.579595\n C 4.683527 0.977052 0.458928\n C 5.371898 -0.230874 1.069336\n O 5.099976 -0.392680 2.448869\n H 0.510975 -0.821384 -0.764906\n H 0.547718 0.893848 -0.318582\n H 0.727119 -0.344298 0.928957\n H 2.876528 -1.067919 -0.085008\n H 2.418733 0.962082 -1.956880\n H 2.885767 0.763594 1.620209\n H 2.763756 1.945829 0.327212\n H 5.073444 1.882233 0.941442\n H 4.966355 1.041988 -0.596687\n H 6.453702 -0.166247 0.890666\n H 5.027410 -1.152568 0.594662\n H 5.443657 0.374633 2.913788"
  },
  {
    "path": "test/qm7/4035.xyz",
    "content": "15\ncharge = 0\n C 0.847432 0.191706 0.097361\n C 2.368603 0.109587 0.128135\n O 2.888865 1.061934 1.015413\n C 2.899016 -1.256307 0.488109\n C 2.242194 -2.405480 0.418633\n C 2.887898 0.406737 -1.271385\n O 3.651416 1.307838 -1.488919\n H 0.454833 -0.070214 1.080712\n H 0.415292 -0.483702 -0.644086\n H 0.542544 1.212081 -0.139949\n H 3.451393 1.645941 0.482615\n H 3.934380 -1.237148 0.818531\n H 1.206525 -2.467300 0.104343\n H 2.723774 -3.336651 0.692991\n H 2.521745 -0.260732 -2.074695"
  },
  {
    "path": "test/qm7/4036.xyz",
    "content": "17\ncharge = 0\n C 1.731536 0.493243 0.892664\n C 2.955783 0.139931 0.058907\n O 4.105614 0.815111 0.517442\n C 3.139846 -1.346290 -0.030949\n C 4.260958 -2.004538 0.237504\n C 4.397232 -3.487583 0.146804\n O 5.428562 -3.878384 -0.741006\n H 1.593677 1.575402 0.913828\n H 1.852050 0.135025 1.919737\n H 0.828409 0.034207 0.483295\n H 2.799237 0.523063 -0.957634\n H 4.271758 0.535146 1.423247\n H 2.254828 -1.907127 -0.330787\n H 5.159585 -1.454897 0.508661\n H 3.434772 -3.936446 -0.135604\n H 4.681240 -3.906046 1.117097\n H 5.268412 -3.443707 -1.583205"
  },
  {
    "path": "test/qm7/4037.xyz",
    "content": "15\ncharge = 0\n C 0.968785 0.538998 0.032166\n C 2.392604 0.024352 0.076105\n O 3.182009 0.730995 1.020660\n C 2.527611 -1.447194 0.319890\n C 1.549781 -2.351428 0.379733\n C 1.855444 -3.759300 0.643131\n O 1.030170 -4.634838 0.708431\n H 0.978785 1.617447 -0.128916\n H 0.447907 0.334449 0.972067\n H 0.401958 0.075251 -0.777900\n H 2.874965 0.237541 -0.886290\n H 2.807814 0.578708 1.894048\n H 3.554193 -1.777649 0.477104\n H 0.503818 -2.099318 0.237109\n H 2.936164 -3.979614 0.786273"
  },
  {
    "path": "test/qm7/4038.xyz",
    "content": "17\ncharge = 0\n C 2.771834 1.049912 -0.690043\n C 2.666434 -0.162150 0.224987\n O 3.353903 -1.273124 -0.325293\n C 3.127413 0.134653 1.634855\n C 2.301942 0.044817 2.671628\n C 4.559421 0.543630 1.830982\n O 5.482472 -0.429197 1.348695\n H 2.384295 0.790855 -1.676756\n H 3.811586 1.364184 -0.812339\n H 2.199177 1.894276 -0.297832\n H 1.617538 -0.468817 0.276812\n H 4.296865 -1.113788 -0.190401\n H 1.262616 -0.240294 2.546186\n H 2.633032 0.263692 3.682142\n H 4.743221 0.763569 2.888801\n H 4.783782 1.451148 1.264441\n H 5.355891 -1.230468 1.866324"
  },
  {
    "path": "test/qm7/4039.xyz",
    "content": "15\ncharge = 0\n C 1.034372 -0.201142 0.372638\n C 2.377989 0.102033 -0.244503\n O 2.966132 -1.129753 -0.611145\n C 2.321962 1.031183 -1.435708\n C 1.241406 1.657529 -1.900167\n C 3.590632 1.278249 -2.142953\n O 4.644924 0.761725 -1.855106\n H 1.174598 -0.886109 1.209373\n H 0.376132 -0.683084 -0.353777\n H 0.552854 0.704427 0.746639\n H 3.007837 0.599811 0.510665\n H 3.852362 -0.925133 -0.935791\n H 0.261660 1.543904 -1.452993\n H 1.315339 2.314233 -2.762032\n H 3.525090 1.993627 -2.988622"
  },
  {
    "path": "test/qm7/4040.xyz",
    "content": "19\ncharge = 0\n C 1.240938 0.314070 0.051973\n C 2.739604 0.317663 -0.175440\n O 3.416005 0.441355 1.079105\n C 3.256966 -0.881781 -0.974792\n C 2.568833 -0.989020 -2.330109\n C 4.769811 -0.812166 -1.181032\n O 5.528114 -0.951011 -0.006997\n H 0.964350 1.151961 0.694537\n H 0.923630 -0.614979 0.538957\n H 0.687653 0.406400 -0.883292\n H 3.017138 1.230020 -0.716982\n H 3.078741 -0.245032 1.663860\n H 3.045509 -1.791339 -0.393991\n H 2.686256 -0.065217 -2.905858\n H 1.500953 -1.189577 -2.236002\n H 3.004606 -1.799844 -2.918335\n H 5.010715 0.130843 -1.700907\n H 5.074938 -1.626072 -1.845056\n H 5.155541 -0.322985 0.625751"
  },
  {
    "path": "test/qm7/4041.xyz",
    "content": "19\ncharge = 0\n C 3.973154 -0.780635 -0.783079\n C 3.171549 0.171542 0.085949\n O 3.913439 0.541674 1.230263\n C 2.613006 1.400303 -0.659660\n C 1.863596 0.979139 -1.918227\n C 3.703077 2.409902 -0.992686\n O 1.692113 1.976504 0.259141\n H 4.354243 -1.591309 -0.159794\n H 4.830220 -0.278627 -1.244506\n H 3.372727 -1.221395 -1.579803\n H 2.295351 -0.352557 0.480862\n H 4.784661 0.830155 0.944727\n H 1.328027 1.839197 -2.331048\n H 1.126873 0.206271 -1.686453\n H 2.533949 0.606183 -2.694976\n H 4.476959 1.981720 -1.635079\n H 4.162251 2.787168 -0.077410\n H 3.275474 3.262741 -1.528328\n H 1.345351 2.783333 -0.131460"
  },
  {
    "path": "test/qm7/4042.xyz",
    "content": "17\ncharge = 0\n C 3.666945 0.794479 -0.844909\n C 3.076134 -0.539280 -0.418280\n O 3.439267 -1.582794 -1.296119\n C 3.403390 -0.896749 1.036807\n C 2.586735 -2.090020 1.539704\n C 4.856316 -1.204277 1.270215\n O 5.685683 -1.383221 0.415061\n H 3.381902 1.005974 -1.876704\n H 4.757532 0.781141 -0.788527\n H 3.298562 1.608152 -0.213976\n H 1.984996 -0.471521 -0.493664\n H 4.396419 -1.681762 -1.215214\n H 3.172737 -0.034032 1.677711\n H 2.716175 -2.939482 0.867286\n H 1.526210 -1.833566 1.567853\n H 2.885317 -2.392571 2.546776\n H 5.141081 -1.297668 2.341399"
  },
  {
    "path": "test/qm7/4043.xyz",
    "content": "15\ncharge = 0\n C 0.870946 -0.022877 0.107175\n C 2.379467 0.060174 -0.083845\n O 3.032158 0.534212 1.081117\n C 2.926959 -1.219048 -0.535292\n C 3.359912 -2.282208 -0.898257\n C 3.888980 -3.575371 -1.313106\n O 2.952191 -4.628450 -1.228900\n H 0.494066 0.948392 0.431040\n H 0.623047 -0.768259 0.866889\n H 0.376209 -0.307847 -0.823233\n H 2.597879 0.813954 -0.847374\n H 3.010759 -0.167701 1.738349\n H 4.790203 -3.795256 -0.723715\n H 4.197274 -3.527306 -2.360675\n H 2.563551 -4.610709 -0.350273"
  },
  {
    "path": "test/qm7/4044.xyz",
    "content": "13\ncharge = 0\n C 1.054560 -0.003850 0.010979\n C 2.574005 0.088036 0.081378\n O 3.042806 1.403935 -0.126954\n C 3.072510 -0.481270 1.331564\n C 3.453369 -0.957285 2.372807\n C 3.945642 -1.475606 3.621107\n O 3.785797 -2.609410 3.994167\n H 0.717392 0.410147 -0.940063\n H 0.598181 0.563340 0.825767\n H 0.722762 -1.040404 0.090065\n H 3.002775 -0.495805 -0.740207\n H 2.753111 1.948758 0.611296\n H 4.498879 -0.738696 4.234485"
  },
  {
    "path": "test/qm7/4045.xyz",
    "content": "19\ncharge = 0\n C 1.765506 1.265994 -0.167398\n C 3.192075 0.786607 -0.343025\n O 4.094190 1.606369 0.405103\n C 3.350970 -0.686057 0.009210\n C 4.756701 -1.262339 -0.167421\n C 5.278180 -1.162291 -1.592680\n O 5.671696 -0.695115 0.749793\n H 1.685803 2.327030 -0.410947\n H 1.434402 1.121815 0.866782\n H 1.082243 0.709944 -0.813204\n H 3.491541 0.946510 -1.382785\n H 3.780715 1.633613 1.315090\n H 2.650421 -1.264101 -0.603785\n H 3.050407 -0.834717 1.054041\n H 4.705321 -2.323298 0.100952\n H 5.414307 -0.120723 -1.894768\n H 4.597327 -1.640280 -2.303053\n H 6.249189 -1.655171 -1.661378\n H 5.565405 0.262709 0.678372"
  },
  {
    "path": "test/qm7/4046.xyz",
    "content": "17\ncharge = 0\n C 3.212117 1.812193 0.086808\n C 2.694288 0.408623 -0.188226\n O 2.857851 0.040441 -1.539076\n C 3.306556 -0.636336 0.743486\n C 4.785501 -0.876000 0.553810\n C 5.504948 -1.558270 1.682621\n O 5.367129 -0.553642 -0.458920\n H 2.733548 2.517255 -0.594611\n H 4.292112 1.870992 -0.066830\n H 2.990116 2.121541 1.112215\n H 1.612759 0.403114 -0.016335\n H 3.809739 -0.069162 -1.668701\n H 2.819523 -1.604237 0.564393\n H 3.111363 -0.392105 1.793124\n H 5.590797 -0.861908 2.522871\n H 6.500311 -1.865046 1.366429\n H 4.936340 -2.419552 2.042522"
  },
  {
    "path": "test/qm7/4047.xyz",
    "content": "17\ncharge = 0\n C 1.012814 -0.026989 0.006978\n C 2.525393 -0.063121 0.128579\n O 3.085318 -1.056179 -0.707700\n C 3.139676 1.309165 -0.124693\n C 4.658326 1.304162 -0.163150\n C 5.264022 0.934051 -1.482375\n O 4.650042 0.637062 -2.473834\n H 0.597696 -1.018132 0.195845\n H 0.717428 0.280430 -1.000521\n H 0.573060 0.675583 0.720363\n H 2.788973 -0.375388 1.147314\n H 3.200621 -0.679857 -1.588637\n H 2.794366 1.991628 0.656781\n H 2.759803 1.702191 -1.074760\n H 5.084626 0.623133 0.585658\n H 5.072163 2.290489 0.086405\n H 6.373873 0.968862 -1.508564"
  },
  {
    "path": "test/qm7/4048.xyz",
    "content": "15\ncharge = 0\n C 0.711067 0.754221 0.520279\n C 2.026970 0.643674 -0.221523\n O 2.073176 -0.457681 -1.109131\n C 2.374017 -1.673956 -0.610548\n C 2.635042 -2.017952 0.645808\n C 2.309479 1.870355 -1.066017\n O 2.108100 2.990505 -0.694004\n H 0.558075 -0.099413 1.179757\n H -0.115827 0.798802 -0.190869\n H 0.708044 1.670802 1.111155\n H 2.864450 0.571409 0.489457\n H 2.389567 -2.403812 -1.412857\n H 2.615290 -1.329913 1.479953\n H 2.881098 -3.049354 0.855590\n H 2.742541 1.646723 -2.063550"
  },
  {
    "path": "test/qm7/4049.xyz",
    "content": "17\ncharge = 0\n C 0.824917 1.283235 2.065386\n C 2.252997 1.727714 2.242134\n O 2.972966 1.381195 1.071957\n C 4.277432 1.692278 1.040988\n C 5.013991 2.289791 1.979298\n C 6.462014 2.566986 1.764140\n O 6.762694 3.953509 1.764946\n H 0.242378 1.538420 2.953003\n H 0.771044 0.203342 1.916675\n H 0.370611 1.773329 1.202460\n H 2.716373 1.240128 3.108985\n H 2.314816 2.812198 2.397015\n H 4.720323 1.376695 0.100139\n H 4.583917 2.615137 2.920021\n H 6.795739 2.091659 0.830663\n H 7.064393 2.147128 2.574532\n H 6.153693 4.377065 1.153546"
  },
  {
    "path": "test/qm7/4050.xyz",
    "content": "15\ncharge = 0\n C 1.365041 0.675786 0.445074\n C 2.629095 0.226128 -0.235791\n O 3.518883 -0.268828 0.763307\n C 4.699483 -0.717516 0.366009\n C 5.199493 -0.777500 -0.879556\n C 6.533042 -1.316069 -1.065231\n O 7.095558 -1.424267 -2.129258\n H 0.663384 1.060612 -0.297548\n H 1.572328 1.468606 1.165679\n H 0.889466 -0.154446 0.969807\n H 3.116502 1.052816 -0.764358\n H 2.432942 -0.571846 -0.960445\n H 5.287916 -1.067034 1.210826\n H 4.662677 -0.445527 -1.758965\n H 7.035792 -1.640916 -0.126152"
  },
  {
    "path": "test/qm7/4051.xyz",
    "content": "17\ncharge = 0\n C 1.073904 0.326003 -1.115039\n C 2.474596 0.142649 -0.592344\n O 3.250651 -0.471941 -1.604291\n C 4.562926 -0.685207 -1.353197\n C 5.200266 -0.416559 -0.215449\n C 5.208114 -1.298339 -2.558468\n O 5.014391 -0.532765 -3.726067\n H 0.449830 0.793289 -0.350568\n H 0.629359 -0.634697 -1.381172\n H 1.068987 0.966572 -1.999023\n H 2.481687 -0.491545 0.302735\n H 2.927831 1.104828 -0.324400\n H 4.712689 -0.009450 0.659083\n H 6.260487 -0.616614 -0.149541\n H 4.808665 -2.315367 -2.690052\n H 6.283031 -1.376101 -2.396987\n H 4.071896 -0.351644 -3.790422"
  },
  {
    "path": "test/qm7/4052.xyz",
    "content": "15\ncharge = 0\n C 2.433713 -0.847408 0.176948\n C 3.431180 -0.679414 -0.938387\n O 4.661893 -1.243694 -0.524997\n C 5.686163 -1.188435 -1.398462\n C 5.694175 -0.662650 -2.623833\n C 6.900595 -1.821111 -0.814661\n O 7.958265 -1.911012 -1.375707\n H 1.472873 -0.419636 -0.116195\n H 2.774557 -0.340718 1.081489\n H 2.284326 -1.903610 0.407656\n H 3.584153 0.380481 -1.179041\n H 3.093654 -1.183226 -1.853233\n H 4.834977 -0.195345 -3.082544\n H 6.620439 -0.713425 -3.180047\n H 6.745447 -2.214519 0.210712"
  },
  {
    "path": "test/qm7/4053.xyz",
    "content": "19\ncharge = 0\n C 1.209321 -0.531269 1.116962\n C 2.614500 -0.205006 0.677845\n O 3.448177 -1.299631 0.981430\n C 4.785723 -1.179423 0.525778\n C 5.621701 -0.278318 1.413371\n C 5.327459 -2.594932 0.488191\n O 4.551542 -3.432375 -0.329378\n H 0.540610 0.303639 0.896691\n H 1.177028 -0.724535 2.190901\n H 0.836722 -1.416566 0.597603\n H 2.967648 0.701657 1.187789\n H 2.646395 -0.004992 -0.403655\n H 4.771757 -0.788711 -0.503529\n H 5.633476 -0.658455 2.437694\n H 5.235244 0.742075 1.431289\n H 6.650831 -0.233532 1.048417\n H 5.378868 -2.979258 1.518176\n H 6.341041 -2.589682 0.080332\n H 3.637966 -3.289196 -0.058718"
  },
  {
    "path": "test/qm7/4054.xyz",
    "content": "17\ncharge = 0\n C 0.919028 2.015082 -0.032918\n C 2.331511 2.023981 0.490695\n O 3.188678 1.511564 -0.509152\n C 4.537744 1.482912 -0.123167\n C 5.304777 0.652660 -1.135577\n C 5.121334 2.883259 -0.103393\n O 6.032975 3.230093 0.592927\n H 0.232352 2.397309 0.725241\n H 0.614210 1.000438 -0.295914\n H 0.833660 2.640673 -0.923339\n H 2.415740 1.407289 1.397713\n H 2.631948 3.045858 0.767792\n H 4.652836 1.052419 0.882272\n H 5.224428 1.094100 -2.131717\n H 4.886740 -0.354276 -1.172581\n H 6.358039 0.593974 -0.857927\n H 4.646911 3.575594 -0.836365"
  },
  {
    "path": "test/qm7/4055.xyz",
    "content": "19\ncharge = 0\n C 0.952789 -1.298357 0.847079\n C 2.393186 -0.962042 0.557417\n O 3.216986 -1.972052 1.088306\n C 4.586672 -1.751810 0.856445\n C 5.350180 -2.958483 1.368919\n C 5.237278 -3.125853 2.874208\n O 4.929002 -4.121909 0.684700\n H 0.296150 -0.522017 0.448631\n H 0.783351 -1.374234 1.922861\n H 0.677600 -2.249805 0.387550\n H 2.660834 0.007383 1.004621\n H 2.561957 -0.876035 -0.526737\n H 4.924289 -0.836236 1.365425\n H 4.772105 -1.634368 -0.221057\n H 6.402264 -2.820922 1.097962\n H 4.191379 -3.229382 3.170985\n H 5.656773 -2.262856 3.398424\n H 5.778798 -4.019295 3.188355\n H 3.966798 -4.131428 0.732086"
  },
  {
    "path": "test/qm7/4056.xyz",
    "content": "17\ncharge = 0\n C 1.277330 0.263328 0.542445\n C 2.760064 0.530170 0.562301\n O 3.057256 1.387933 1.640451\n C 4.418469 1.687435 1.732195\n C 4.719747 2.611910 2.896545\n C 3.575756 3.060128 3.752923\n O 5.860877 2.950018 3.089224\n H 1.024588 -0.400433 -0.287004\n H 0.719403 1.193791 0.421328\n H 0.958063 -0.210688 1.472545\n H 3.084116 0.994787 -0.381386\n H 3.322766 -0.409600 0.670107\n H 4.787674 2.179706 0.819255\n H 5.025036 0.779023 1.869962\n H 2.831574 3.575934 3.140811\n H 3.944617 3.713345 4.541140\n H 3.065665 2.192021 4.178038"
  },
  {
    "path": "test/qm7/4057.xyz",
    "content": "17\ncharge = 0\n C 1.748232 -1.233681 0.575452\n C 2.997874 -0.644722 -0.026679\n O 3.456364 -1.495473 -1.051582\n C 4.627026 -1.028650 -1.666992\n C 5.009983 -1.987876 -2.776695\n C 4.038521 -1.980840 -3.922844\n O 4.361238 -2.036869 -5.078534\n H 1.374227 -0.590352 1.374668\n H 1.950684 -2.221467 0.993606\n H 0.966832 -1.334114 -0.180224\n H 3.781011 -0.530801 0.738508\n H 2.796671 0.357071 -0.435904\n H 5.446090 -0.960669 -0.935581\n H 4.469653 -0.014921 -2.069084\n H 5.021402 -3.003076 -2.360660\n H 6.008247 -1.771417 -3.162241\n H 2.968344 -1.923743 -3.634205"
  },
  {
    "path": "test/qm7/4058.xyz",
    "content": "19\ncharge = 0\n C 1.124245 0.011796 0.145081\n C 2.629473 -0.049426 0.094739\n O 3.155314 0.957257 0.923968\n C 4.556253 0.974101 0.937748\n C 5.000888 2.087091 1.856258\n O 6.402375 2.104588 1.869100\n C 6.917951 3.107898 2.697799\n H 0.691736 -0.762430 -0.492346\n H 0.766937 0.983613 -0.201014\n H 0.766926 -0.141257 1.165267\n H 2.988606 0.090849 -0.936651\n H 2.988533 -1.034856 0.430032\n H 4.959194 1.144878 -0.071659\n H 4.959263 0.015388 1.296740\n H 4.600036 1.916588 2.866665\n H 4.598425 3.046482 1.498105\n H 8.005606 3.050148 2.648665\n H 6.600998 2.971762 3.741368\n H 6.599243 4.106821 2.368246"
  },
  {
    "path": "test/qm7/4059.xyz",
    "content": "17\ncharge = 0\n C 2.400538 -1.600648 -4.589844\n C 3.680091 -1.820080 -3.825404\n O 3.536455 -1.243407 -2.546941\n C 4.595855 -1.340477 -1.704657\n C 5.765579 -1.929749 -1.966301\n O 6.823223 -2.024472 -1.120007\n C 6.666274 -1.446465 0.148536\n H 2.480006 -2.037256 -5.587675\n H 2.191843 -0.534479 -4.695459\n H 1.558495 -2.067132 -4.075275\n H 4.531811 -1.357758 -4.344104\n H 3.897533 -2.892672 -3.723012\n H 4.378181 -0.867052 -0.756821\n H 5.987962 -2.404291 -2.912122\n H 7.598194 -1.614084 0.686367\n H 5.839876 -1.912576 0.699613\n H 6.478275 -0.367993 0.074817"
  },
  {
    "path": "test/qm7/4060.xyz",
    "content": "19\ncharge = 0\n C 1.051956 0.976959 -2.687880\n C 2.513955 1.204966 -2.400134\n O 3.061065 0.009219 -1.878893\n C 4.411557 0.102929 -1.532460\n C 4.757628 -1.132692 -0.733509\n O 5.235648 0.309649 -2.651602\n C 5.267760 -0.744952 -3.585666\n H 0.597763 1.888483 -3.082657\n H 0.518396 0.689822 -1.779667\n H 0.923203 0.182261 -3.425497\n H 2.643617 2.015040 -1.667124\n H 3.050054 1.499801 -3.309637\n H 4.576486 1.007736 -0.930679\n H 4.497020 -2.038517 -1.282937\n H 4.194306 -1.132110 0.200210\n H 5.824173 -1.144743 -0.503894\n H 5.752907 -0.355037 -4.480708\n H 4.260633 -1.085780 -3.846132\n H 5.848885 -1.599144 -3.219644"
  },
  {
    "path": "test/qm7/4061.xyz",
    "content": "19\ncharge = 0\n C 0.902633 0.708981 -1.867820\n C 2.399570 0.697107 -2.041573\n O 2.938597 -0.334002 -1.235752\n C 4.328031 -0.407633 -1.275548\n O 4.839758 -0.840267 -2.495580\n C 4.571664 -2.201539 -2.775130\n C 5.222880 -2.559427 -4.086232\n H 0.457953 1.502933 -2.471872\n H 0.635792 0.878231 -0.822797\n H 0.470354 -0.243563 -2.180866\n H 2.834059 1.661042 -1.736767\n H 2.669733 0.534366 -3.091541\n H 4.608380 -1.097346 -0.469085\n H 4.775403 0.579748 -1.103445\n H 3.489350 -2.371005 -2.817374\n H 4.969649 -2.824904 -1.960342\n H 4.819865 -1.948590 -4.896577\n H 5.040992 -3.609669 -4.324738\n H 6.301427 -2.396675 -4.039640"
  },
  {
    "path": "test/qm7/4062.xyz",
    "content": "11\ncharge = 0\n C 0.983097 0.175234 0.363007\n C 2.313304 0.206022 0.297846\n O 3.209087 -0.593831 0.990683\n C 2.846461 -1.551406 1.860774\n O 1.743358 -1.869863 2.177875\n C 3.021918 1.115305 -0.538520\n C 3.615839 1.883522 -1.244993\n H 0.443601 -0.510600 0.993994\n H 0.440253 0.878774 -0.253331\n H 3.768663 -2.008971 2.245609\n H 4.139511 2.565814 -1.872345"
  },
  {
    "path": "test/qm7/4063.xyz",
    "content": "13\ncharge = 0\n C 1.085094 0.434103 -0.114428\n C 2.400221 0.558727 -0.138038\n O 3.069858 1.013774 0.967857\n C 4.422175 1.124161 0.889645\n O 5.060104 0.847253 -0.087786\n C 4.958630 1.626102 2.168481\n C 6.262459 1.813448 2.323995\n H 0.569957 0.073908 -0.993768\n H 0.504073 0.683355 0.764468\n H 3.033311 0.326077 -0.984708\n H 4.243018 1.828711 2.956416\n H 6.945904 1.598448 1.509976\n H 6.674107 2.181313 3.255800"
  },
  {
    "path": "test/qm7/4064.xyz",
    "content": "11\ncharge = 0\n C 1.207721 -0.475782 -0.337541\n C 2.489351 -0.218445 -0.152846\n O 2.873595 0.674266 0.820402\n C 4.194529 0.902579 0.972009\n O 5.064012 0.390469 0.327023\n C 4.420219 1.858163 2.028464\n C 4.664792 2.647847 2.896971\n H 0.913111 -1.178259 -1.104317\n H 0.439551 -0.001271 0.259636\n H 3.304412 -0.656982 -0.713264\n H 4.882698 3.349515 3.668463"
  },
  {
    "path": "test/qm7/4065.xyz",
    "content": "15\ncharge = 0\n C 3.826999 3.021411 -1.179792\n C 3.282373 1.812905 -1.175580\n O 3.247248 0.912050 -0.159767\n C 3.990221 1.187174 0.972513\n O 3.313597 2.149593 1.743052\n C 3.895647 2.502271 2.904576\n C 5.038806 2.055845 3.417404\n H 3.789203 3.600451 -2.091947\n H 4.288036 3.472774 -0.312009\n H 2.784342 1.399506 -2.044983\n H 4.989768 1.559280 0.706413\n H 4.067591 0.250905 1.533495\n H 3.289098 3.241415 3.416105\n H 5.669032 1.319463 2.937764\n H 5.364168 2.445628 4.371644"
  },
  {
    "path": "test/qm7/4066.xyz",
    "content": "13\ncharge = 0\n C 0.997574 0.078218 -0.051436\n C 2.486336 -0.005037 -0.141441\n O 3.094020 -0.201914 -1.163244\n C 3.255689 0.180482 1.183011\n O 2.636115 0.378476 2.202350\n C 4.726705 0.100283 1.099933\n C 5.473564 0.247987 2.189541\n H 0.560364 -0.065311 -1.037146\n H 0.704208 1.045615 0.363630\n H 0.625393 -0.673574 0.648910\n H 5.153744 -0.081861 0.121660\n H 5.006512 0.429344 3.152286\n H 6.554967 0.192682 2.150536"
  },
  {
    "path": "test/qm7/4067.xyz",
    "content": "11\ncharge = 0\n C 1.008009 -0.569368 0.032442\n C 2.112988 0.407120 -0.202466\n O 2.622615 0.629880 -1.267218\n C 2.604089 1.164205 1.049921\n O 2.109111 0.958519 2.130331\n C 3.670823 2.110336 0.834975\n C 4.559242 2.901114 0.667600\n H 0.737782 -1.047495 -0.906556\n H 0.144755 -0.058353 0.466003\n H 1.319137 -1.315035 0.768255\n H 5.347450 3.602986 0.520411"
  },
  {
    "path": "test/qm7/4068.xyz",
    "content": "15\ncharge = 0\n C 2.928471 0.993018 1.073170\n C 2.705036 0.168166 -0.153710\n O 1.986112 0.519484 -1.059122\n C 3.415754 -1.182212 -0.267806\n O 3.080689 -1.782821 -1.479770\n C 4.902014 -1.028605 -0.138124\n C 5.614682 -1.467671 0.888089\n H 2.142722 1.740879 1.164809\n H 3.894864 1.498159 0.987586\n H 2.976793 0.370772 1.968685\n H 3.051277 -1.787409 0.579383\n H 2.456075 -1.170380 -1.903661\n H 5.383975 -0.531951 -0.977275\n H 5.149764 -1.991735 1.717640\n H 6.688493 -1.329794 0.933796"
  },
  {
    "path": "test/qm7/4069.xyz",
    "content": "13\ncharge = 0\n C 1.629485 -0.811079 0.193818\n C 2.039187 0.554541 -0.248033\n O 1.598062 1.572095 0.223267\n C 3.076844 0.678623 -1.378019\n O 3.345419 2.018397 -1.634156\n C 4.279647 -0.085919 -1.052108\n C 5.259983 -0.723742 -0.784839\n H 0.712384 -0.753284 0.777118\n H 2.426739 -1.233311 0.811679\n H 1.502676 -1.479694 -0.660173\n H 2.611961 0.211106 -2.263141\n H 2.802036 2.508789 -0.993878\n H 6.139876 -1.276713 -0.553445"
  },
  {
    "path": "test/qm7/4070.xyz",
    "content": "15\ncharge = 0\n C 2.894908 -1.506230 -0.209021\n C 2.314780 -0.126049 -0.224596\n O 1.133709 0.096691 -0.140483\n C 3.258856 1.054177 -0.352605\n O 4.596341 0.631595 -0.439486\n C 5.530115 1.597495 -0.554972\n C 5.344038 2.912312 -0.598708\n H 2.092650 -2.235030 -0.113860\n H 3.603681 -1.605854 0.617077\n H 3.467564 -1.682976 -1.123084\n H 3.108022 1.704696 0.518359\n H 2.968318 1.625044 -1.243820\n H 6.518384 1.154686 -0.612534\n H 4.372709 3.384165 -0.544011\n H 6.209035 3.553389 -0.694577"
  },
  {
    "path": "test/qm7/4071.xyz",
    "content": "13\ncharge = 0\n C 0.974889 0.037107 0.008168\n C 2.491303 0.083126 -0.022131\n O 3.052548 0.256109 1.273718\n C 3.090872 -1.223690 -0.573812\n O 2.446037 -2.153842 -0.959397\n C 2.984141 1.162705 -0.870731\n C 3.397613 2.002197 -1.621284\n H 0.640616 -0.809901 0.612241\n H 0.574320 -0.095610 -0.996436\n H 0.590219 0.965313 0.430562\n H 2.593323 -0.345406 1.869179\n H 4.198552 -1.239459 -0.533797\n H 3.760065 2.760852 -2.274581"
  },
  {
    "path": "test/qm7/4072.xyz",
    "content": "17\ncharge = 0\n C 1.041366 0.115903 0.041274\n C 2.556688 0.022601 0.171410\n O 3.169444 1.185639 -0.371541\n C 2.985568 0.036687 1.642911\n O 2.557240 1.193579 2.311645\n C 3.062361 -1.235654 -0.476983\n C 4.061352 -1.296721 -1.344786\n H 0.673576 0.986884 0.584545\n H 0.558470 -0.774994 0.448984\n H 0.752711 0.198042 -1.010747\n H 2.813179 1.333281 -1.252232\n H 4.078534 -0.063527 1.673285\n H 2.549750 -0.818866 2.163707\n H 2.873090 1.939134 1.789736\n H 2.547224 -2.147625 -0.182309\n H 4.599373 -0.404324 -1.644726\n H 4.376375 -2.240417 -1.773995"
  },
  {
    "path": "test/qm7/4073.xyz",
    "content": "15\ncharge = 0\n C 1.037424 -0.152728 0.035459\n C 2.554769 -0.121489 0.020117\n O 3.010933 -1.256732 0.726529\n C 3.094241 -0.179126 -1.414145\n O 4.499715 -0.268477 -1.421447\n C 3.062372 1.113340 0.645672\n C 3.518315 2.121116 1.114816\n H 0.691196 -1.066526 -0.451087\n H 0.625176 0.713894 -0.483402\n H 0.678155 -0.148039 1.064642\n H 3.944256 -1.360181 0.501107\n H 2.735835 0.684164 -1.987297\n H 2.722101 -1.094255 -1.879717\n H 4.847210 0.564679 -1.083609\n H 3.902900 3.010269 1.556754"
  },
  {
    "path": "test/qm7/4074.xyz",
    "content": "15\ncharge = 0\n C 0.731206 -0.259479 0.189280\n C 2.225664 -0.097498 -0.067165\n O 2.496771 -0.138620 -1.433596\n C 2.751195 1.197574 0.522674\n O 3.218270 2.038054 -0.217049\n C 2.677934 1.370716 1.989631\n C 3.067198 2.499620 2.570864\n H 0.392963 -1.183642 -0.280783\n H 0.181503 0.572435 -0.255751\n H 0.498097 -0.308970 1.254842\n H 2.761408 -0.915487 0.443499\n H 2.915983 0.712761 -1.638498\n H 2.300784 0.539339 2.576144\n H 3.442625 3.319642 1.967998\n H 3.022800 2.632943 3.645080"
  },
  {
    "path": "test/qm7/4075.xyz",
    "content": "13\ncharge = 0\n C 1.041137 -0.089984 -0.193104\n C 2.541483 0.094607 -0.018748\n O 3.287295 -0.502642 -1.048807\n C 2.846015 1.580069 0.135028\n O 2.802495 2.148838 1.195940\n C 3.142217 2.286218 -1.102890\n C 3.357630 2.847466 -2.144072\n H 0.816397 -1.154551 -0.274373\n H 0.692080 0.408078 -1.102833\n H 0.497129 0.325475 0.657149\n H 2.869191 -0.378217 0.909804\n H 3.058919 -0.077815 -1.882734\n H 3.556113 3.371259 -3.050861"
  },
  {
    "path": "test/qm7/4076.xyz",
    "content": "17\ncharge = 0\n C 3.670141 0.578202 1.325887\n C 2.895779 0.166730 0.092052\n O 2.890542 1.182753 -0.898748\n C 3.357006 -1.151744 -0.552522\n O 2.526215 -1.430289 -1.650380\n C 4.812973 -1.108766 -0.918879\n C 5.276871 -1.133266 -2.160426\n H 3.219813 1.468758 1.766864\n H 4.710637 0.811052 1.085213\n H 3.664824 -0.217102 2.076014\n H 1.841470 0.031169 0.350869\n H 3.801763 1.309855 -1.189518\n H 3.204693 -1.956857 0.177641\n H 2.320481 -0.576042 -2.051454\n H 5.510351 -1.050748 -0.086286\n H 4.602726 -1.228637 -3.003996\n H 6.340115 -1.093659 -2.366329"
  },
  {
    "path": "test/qm7/4077.xyz",
    "content": "15\ncharge = 0\n C 0.939738 0.077580 -0.076247\n C 2.447459 -0.017119 -0.028468\n O 2.948240 -0.027574 1.296317\n C 3.019229 -1.227253 -0.783513\n O 4.424677 -1.182426 -0.767531\n C 2.507896 -2.477685 -0.209347\n C 2.091994 -3.479234 0.307267\n H 0.606811 0.967614 0.459779\n H 0.479054 -0.801047 0.383482\n H 0.584502 0.142813 -1.107728\n H 2.896797 0.865840 -0.491939\n H 2.528278 -0.761367 1.760484\n H 2.716199 -1.169807 -1.834032\n H 4.672789 -0.975757 0.142743\n H 1.734440 -4.383668 0.740832"
  },
  {
    "path": "test/qm7/4078.xyz",
    "content": "17\ncharge = 0\n C 2.428958 -1.552536 0.232513\n C 2.251122 -0.046707 0.153112\n O 2.746177 0.600364 1.307468\n C 2.867536 0.553536 -1.095324\n O 4.264753 0.335035 -1.031512\n C 5.013674 0.838141 -2.030190\n C 4.604342 1.510318 -3.101193\n H 1.972037 -1.929738 1.148389\n H 3.488759 -1.817304 0.238401\n H 1.959822 -2.050106 -0.620401\n H 1.182124 0.188910 0.124287\n H 3.706136 0.531950 1.279548\n H 2.667204 1.630621 -1.129001\n H 2.456332 0.087815 -1.999736\n H 6.062586 0.620134 -1.858883\n H 3.567914 1.743735 -3.301598\n H 5.343393 1.845921 -3.815079"
  },
  {
    "path": "test/qm7/4079.xyz",
    "content": "15\ncharge = 0\n C 0.798929 -0.203534 0.060780\n C 2.283366 0.050325 -0.112731\n O 2.474424 1.062799 -1.133344\n C 2.533481 0.642671 -2.392624\n O 2.438614 -0.488678 -2.772344\n C 2.927647 0.573997 1.126762\n C 3.857310 -0.079934 1.805430\n H 0.362682 -0.565685 -0.871229\n H 0.286277 0.712706 0.362313\n H 0.641525 -0.957703 0.833918\n H 2.783613 -0.861024 -0.446483\n H 2.689939 1.509390 -3.052238\n H 2.568110 1.539680 1.475495\n H 4.231894 -1.042068 1.469921\n H 4.276370 0.318549 2.721883"
  },
  {
    "path": "test/qm7/4080.xyz",
    "content": "13\ncharge = 0\n C 0.899392 -0.079040 -0.214503\n C 2.393861 0.084532 -0.005698\n O 2.676483 1.408336 0.502836\n C 2.875722 2.356654 -0.411092\n O 2.839741 2.216848 -1.598500\n C 2.934970 -0.872118 0.946997\n C 3.359483 -1.690279 1.713793\n H 0.550244 0.639479 -0.956793\n H 0.367118 0.076252 0.724672\n H 0.686182 -1.086631 -0.574112\n H 2.912628 -0.018778 -0.962896\n H 3.084235 3.306570 0.102090\n H 3.742239 -2.411324 2.397106"
  },
  {
    "path": "test/qm7/4081.xyz",
    "content": "17\ncharge = 0\n C 3.020851 1.613985 -0.276033\n C 2.553047 0.510629 0.641732\n O 3.152703 0.615135 1.939553\n C 4.357986 0.047464 2.092908\n O 4.939261 -0.537441 1.218131\n C 4.866273 0.241553 3.496105\n C 6.221097 -0.392951 3.730721\n H 2.495816 1.546746 -1.231974\n H 4.090980 1.528296 -0.468926\n H 2.815451 2.594770 0.157807\n H 2.783027 -0.470984 0.224064\n H 1.480535 0.578693 0.828701\n H 4.108947 -0.159563 4.177034\n H 4.886885 1.318932 3.689105\n H 6.186880 -1.468419 3.551342\n H 6.548584 -0.225416 4.758411\n H 6.971466 0.024371 3.057828"
  },
  {
    "path": "test/qm7/4082.xyz",
    "content": "15\ncharge = 0\n C 4.428897 -0.838606 -1.274642\n C 3.692601 -0.848677 0.043224\n O 3.236584 0.462654 0.398711\n C 4.107791 1.241867 1.055730\n O 5.221642 0.901912 1.361738\n C 3.503413 2.560487 1.349635\n C 4.190594 3.488985 2.000019\n H 4.702456 -1.859677 -1.551151\n H 5.343485 -0.248588 -1.202556\n H 3.801956 -0.426014 -2.067572\n H 4.326725 -1.230801 0.844770\n H 2.783630 -1.448857 -0.014425\n H 2.486809 2.721466 1.010152\n H 5.206208 3.287775 2.322902\n H 3.762919 4.458654 2.224067"
  },
  {
    "path": "test/qm7/4083.xyz",
    "content": "13\ncharge = 0\n C 1.001893 0.093746 0.040651\n C 2.507470 0.002210 0.002746\n O 2.958036 -0.747309 -1.139415\n C 3.005791 -2.070591 -0.992277\n O 2.716263 -2.673946 0.005918\n C 3.464710 -2.710425 -2.206614\n C 3.837613 -3.291425 -3.187112\n H 0.695200 0.729441 0.874481\n H 0.555309 -0.891210 0.181752\n H 0.615935 0.530265 -0.882373\n H 2.900367 -0.464974 0.906862\n H 2.964930 0.983421 -0.124798\n H 4.169684 -3.808212 -4.057320"
  },
  {
    "path": "test/qm7/4084.xyz",
    "content": "17\ncharge = 0\n C 0.905452 1.729492 -0.990833\n C 2.365586 1.744195 -1.360329\n O 3.106570 1.189580 -0.284435\n C 4.460597 1.077819 -0.531737\n O 5.118728 2.318769 -0.628240\n C 5.234509 3.004558 0.535489\n C 5.722031 4.234642 0.590570\n H 0.307568 2.148307 -1.803101\n H 0.730283 2.325481 -0.093198\n H 0.563717 0.710558 -0.799083\n H 2.708354 2.765413 -1.559919\n H 2.546539 1.148879 -2.267167\n H 4.658041 0.583535 -1.490021\n H 4.875498 0.491441 0.294585\n H 4.902627 2.470122 1.423167\n H 6.035674 4.760161 -0.302613\n H 5.816107 4.728930 1.546855"
  },
  {
    "path": "test/qm7/4085.xyz",
    "content": "15\ncharge = 0\n C 1.747746 -0.004808 0.481418\n C 3.075726 -0.659894 0.254543\n O 3.494466 -1.614641 0.847729\n O 3.762028 -0.022090 -0.713608\n C 5.025971 -0.558546 -1.027476\n C 5.140758 -1.411997 -2.240969\n C 5.666404 0.000253 -2.242125\n H 1.216128 -0.527255 1.272564\n H 1.161658 -0.024362 -0.439425\n H 1.890497 1.042593 0.753592\n H 5.620768 -0.799532 -0.156259\n H 4.230068 -1.597024 -2.796362\n H 5.840231 -2.237756 -2.218051\n H 5.099351 0.736320 -2.797785\n H 6.736311 0.163637 -2.225378"
  },
  {
    "path": "test/qm7/4086.xyz",
    "content": "15\ncharge = 0\n C 1.113188 0.153122 -1.828927\n C 2.572187 -0.170285 -1.720329\n O 3.094268 -1.165751 -2.141362\n O 3.231677 0.815416 -1.086126\n C 4.656759 0.671525 -0.983913\n C 5.343252 1.351261 -2.119332\n C 6.169028 0.735161 -2.951196\n H 0.569210 -0.728447 -2.158957\n H 0.979201 0.955700 -2.558110\n H 0.725305 0.509843 -0.874303\n H 4.915289 -0.387071 -0.947044\n H 4.913368 1.144705 -0.033298\n H 5.137914 2.412853 -2.235572\n H 6.371342 -0.327065 -2.859804\n H 6.668123 1.266643 -3.753236"
  },
  {
    "path": "test/qm7/4087.xyz",
    "content": "13\ncharge = 0\n C 1.855707 -1.375667 -1.238011\n C 2.690500 -0.331741 -0.564933\n O 2.343200 0.786956 -0.310623\n O 3.912743 -0.821158 -0.268498\n C 4.789678 0.063461 0.432146\n C 4.662638 -0.070834 1.873496\n C 4.575117 -0.178602 3.064531\n H 0.938334 -0.924362 -1.607233\n H 1.614371 -2.159772 -0.516816\n H 2.410096 -1.841283 -2.053676\n H 4.584582 1.093737 0.132958\n H 5.796972 -0.211924 0.115496\n H 4.489562 -0.270102 4.121652"
  },
  {
    "path": "test/qm7/4088.xyz",
    "content": "19\ncharge = 0\n C 1.927370 0.462709 -0.497573\n O 2.102617 -0.574147 0.435682\n C 3.115661 -1.446413 0.070176\n C 3.088441 -2.797968 0.690476\n C 2.828966 -2.650712 -0.790027\n C 1.422017 -2.878559 -1.273900\n C 3.910632 -3.102660 -1.734687\n H 1.126976 1.103026 -0.126008\n H 1.649434 0.075510 -1.485334\n H 2.841495 1.062458 -0.603319\n H 4.085046 -0.963871 -0.066382\n H 2.232560 -3.008471 1.321110\n H 4.021644 -3.238051 1.021815\n H 0.693250 -2.439252 -0.591350\n H 1.210984 -3.949131 -1.354940\n H 1.269799 -2.437340 -2.263987\n H 4.905181 -2.873427 -1.343556\n H 3.812544 -2.613691 -2.708959\n H 3.861675 -4.184041 -1.898049"
  },
  {
    "path": "test/qm7/4089.xyz",
    "content": "17\ncharge = 0\n C 2.272362 1.004346 -0.617433\n O 1.964823 -0.226332 -0.010780\n C 3.034528 -1.106246 -0.032874\n C 2.708421 -2.552218 0.011061\n C 3.264217 -1.933690 -1.259235\n C 4.604717 -2.303123 -1.756512\n C 5.755219 -1.731732 -1.423981\n H 1.378665 1.625963 -0.561580\n H 2.557496 0.873328 -1.668772\n H 3.093138 1.514189 -0.095431\n H 3.906892 -0.766012 0.523661\n H 1.658793 -2.817848 0.015832\n H 3.360752 -3.200239 0.583034\n H 2.510476 -1.800629 -2.030767\n H 4.622640 -3.137171 -2.456661\n H 5.804786 -0.891782 -0.739068\n H 6.694674 -2.086916 -1.830593"
  },
  {
    "path": "test/qm7/4090.xyz",
    "content": "15\ncharge = 0\n C 2.384552 1.142317 0.092271\n O 2.265567 -0.259009 0.173638\n C 2.799789 -0.770064 1.336568\n C 3.248729 -2.175521 1.305004\n C 4.286485 -1.069257 1.380036\n C 5.031882 -0.854632 2.579202\n C 5.644501 -0.672181 3.597537\n H 1.931098 1.449530 -0.849667\n H 3.435290 1.455735 0.108616\n H 1.859499 1.635370 0.920209\n H 2.362308 -0.387279 2.257803\n H 3.169390 -2.689923 0.355965\n H 3.101732 -2.784195 2.187083\n H 4.812777 -0.871228 0.452105\n H 6.191202 -0.511262 4.496001"
  },
  {
    "path": "test/qm7/4091.xyz",
    "content": "17\ncharge = 0\n C 2.735707 -0.302684 -1.483991\n O 2.119174 -1.342103 -0.765113\n C 2.603108 -1.451385 0.526703\n C 2.517272 -2.789044 1.162406\n C 3.864853 -2.219947 0.777470\n C 4.825282 -1.795927 1.845953\n O 5.541894 -2.878720 2.402596\n H 2.289808 -0.287852 -2.478440\n H 3.817079 -0.464467 -1.576332\n H 2.567959 0.670728 -1.004252\n H 2.417493 -0.577293 1.152485\n H 2.121427 -3.590049 0.551362\n H 2.250913 -2.834442 2.212773\n H 4.314432 -2.664859 -0.104827\n H 4.281675 -1.243728 2.627777\n H 5.581013 -1.119829 1.437328\n H 4.904411 -3.559300 2.636812"
  },
  {
    "path": "test/qm7/4092.xyz",
    "content": "17\ncharge = 0\n C 1.589604 0.039914 -0.240069\n O 1.605644 -1.262073 0.290064\n C 2.876488 -1.813234 0.303762\n C 2.964383 -3.300544 0.396172\n C 3.388764 -2.617264 -0.864856\n C 2.567817 -2.771211 -2.110352\n O 4.774805 -2.622871 -1.059661\n H 0.561437 0.398878 -0.189996\n H 1.924148 0.056356 -1.284868\n H 2.230200 0.715587 0.342313\n H 3.623657 -1.234652 0.848209\n H 2.026552 -3.842157 0.372605\n H 3.740090 -3.723626 1.021198\n H 1.503393 -2.698651 -1.883689\n H 2.764166 -3.739560 -2.576849\n H 2.812211 -1.990520 -2.838484\n H 5.007140 -1.847783 -1.580091"
  },
  {
    "path": "test/qm7/4093.xyz",
    "content": "15\ncharge = 0\n C 1.625913 -0.267190 -0.069358\n O 2.861815 0.278831 -0.468874\n C 3.356699 1.192786 0.427809\n C 4.316327 2.180677 -0.063656\n C 2.920484 2.659110 0.289737\n C 2.724426 3.407172 1.534820\n O 3.462874 3.339429 2.487771\n H 1.336961 -0.995911 -0.825752\n H 0.852943 0.507879 0.001177\n H 1.709242 -0.770429 0.901665\n H 3.455660 0.848126 1.456760\n H 4.554203 2.154712 -1.119140\n H 5.103756 2.495876 0.609530\n H 2.244470 2.869011 -0.530136\n H 1.815937 4.044411 1.572549"
  },
  {
    "path": "test/qm7/4094.xyz",
    "content": "17\ncharge = 0\n C 3.085196 0.142272 1.028630\n O 2.231186 0.192882 -0.086555\n C 2.822810 0.804302 -1.178409\n C 1.909745 1.412672 -2.188742\n C 2.749320 2.296923 -1.329833\n O 3.781528 2.978048 -1.951540\n C 4.810326 3.324824 -1.058910\n H 2.536354 -0.341028 1.837008\n H 3.388444 1.147266 1.349409\n H 3.989641 -0.442394 0.813892\n H 3.726595 0.321986 -1.552378\n H 0.847962 1.379519 -1.980614\n H 2.190381 1.322930 -3.230382\n H 2.242292 2.841463 -0.532514\n H 5.578191 3.843348 -1.633182\n H 5.250831 2.436699 -0.587671\n H 4.445507 3.993798 -0.268110"
  },
  {
    "path": "test/qm7/4095.xyz",
    "content": "17\ncharge = 0\n C 1.580027 0.088099 1.016538\n O 1.727509 -0.520973 -0.249991\n C 2.893687 -1.251384 -0.372904\n C 2.978362 -2.593647 0.255007\n C 2.817589 -2.446665 -1.249815\n O 4.053534 -0.502081 -0.350401\n C 4.195247 0.343145 -1.474113\n H 0.632458 0.625835 0.999481\n H 2.393037 0.791276 1.220753\n H 1.555181 -0.662775 1.814785\n H 2.117524 -2.939281 0.813681\n H 3.941958 -2.914346 0.629100\n H 1.855658 -2.694699 -1.679345\n H 3.680095 -2.671320 -1.864667\n H 5.138015 0.875357 -1.351189\n H 3.375825 1.065280 -1.538626\n H 4.226394 -0.237931 -2.403085"
  },
  {
    "path": "test/qm7/4096.xyz",
    "content": "19\ncharge = 0\n C 2.616416 0.581583 -0.936264\n O 2.158900 -0.220126 0.119105\n C 2.906279 -1.384684 0.299890\n C 2.449859 -2.262675 1.462045\n C 2.792752 -3.490729 0.598709\n C 2.715086 -2.590499 -0.653167\n C 3.680952 -2.833650 -1.788742\n H 2.019396 1.494071 -0.937144\n H 2.501554 0.086641 -1.908946\n H 3.674593 0.849902 -0.807178\n H 3.978346 -1.138790 0.379729\n H 1.371277 -2.157975 1.596082\n H 2.945777 -2.139588 2.425114\n H 2.123408 -4.350095 0.647397\n H 3.815641 -3.835505 0.772007\n H 1.681552 -2.565887 -1.015469\n H 4.715337 -2.799296 -1.433547\n H 3.575888 -2.089095 -2.582265\n H 3.520686 -3.818107 -2.237944"
  },
  {
    "path": "test/qm7/4097.xyz",
    "content": "19\ncharge = 0\n C 2.392485 -0.100095 1.116319\n O 3.445782 0.423887 0.344466\n C 3.047899 1.369546 -0.603467\n C 2.140841 0.852562 -1.685198\n C 4.117192 2.343977 -0.956185\n C 2.925836 2.803402 -0.151160\n C 3.114768 3.205367 1.283995\n H 2.846060 -0.682464 1.919037\n H 1.743180 -0.762233 0.531312\n H 1.777627 0.694122 1.556279\n H 1.168398 0.543834 -1.292874\n H 2.598533 -0.004522 -2.186944\n H 1.962738 1.629177 -2.430866\n H 4.217142 2.655297 -1.989059\n H 5.050127 2.239142 -0.414619\n H 2.191947 3.390968 -0.696044\n H 3.777738 2.506523 1.797321\n H 2.164428 3.230082 1.824463\n H 3.559580 4.201939 1.353294"
  },
  {
    "path": "test/qm7/4098.xyz",
    "content": "19\ncharge = 0\n C 1.715333 0.324026 -1.293616\n O 2.124402 -0.340529 -0.126128\n C 3.029169 -1.357597 -0.385354\n C 3.074963 -2.499089 0.575080\n C 2.165102 -2.539550 1.769776\n C 2.535974 -2.707873 -0.818440\n C 3.286795 -3.525076 -1.829920\n H 1.012234 1.102683 -0.996492\n H 1.220036 -0.360625 -1.993974\n H 2.565887 0.791307 -1.808419\n H 3.973415 -1.012684 -0.811081\n H 4.069590 -2.902460 0.747525\n H 2.602028 -2.003125 2.616152\n H 1.205550 -2.072043 1.546025\n H 1.980975 -3.570523 2.083558\n H 1.452190 -2.782740 -0.861759\n H 4.363355 -3.352454 -1.747877\n H 2.989140 -3.273240 -2.851835\n H 3.115751 -4.595818 -1.685802"
  },
  {
    "path": "test/qm7/4099.xyz",
    "content": "17\ncharge = 0\n C 1.967590 -1.303646 0.094185\n O 2.326914 0.050612 -0.025922\n C 2.842064 0.365699 -1.278377\n C 3.288397 1.815659 -1.474021\n C 4.428259 1.290854 -2.369054\n C 4.268855 -0.069736 -1.667909\n O 4.502150 -1.263982 -2.357030\n H 1.569716 -1.446401 1.098961\n H 2.827634 -1.967604 -0.050554\n H 1.193202 -1.575559 -0.636949\n H 2.140018 0.062932 -2.076031\n H 3.668070 2.216128 -0.532483\n H 2.571735 2.515584 -1.900995\n H 5.399637 1.781589 -2.321703\n H 4.114774 1.226819 -3.415243\n H 4.884356 -0.107951 -0.764930\n H 4.004238 -1.242077 -3.178858"
  },
  {
    "path": "test/qm7/4100.xyz",
    "content": "17\ncharge = 0\n C 2.248628 0.742512 0.608978\n O 3.273980 0.891179 -0.339672\n C 2.948104 0.446611 -1.617195\n C 2.694938 -1.027933 -1.756966\n C 3.676228 1.168604 -2.704046\n C 2.212316 1.411133 -2.525226\n O 1.867928 2.683736 -2.087675\n H 2.549373 1.304829 1.493233\n H 2.097026 -0.304991 0.896365\n H 1.292360 1.141461 0.246973\n H 1.840994 -1.356276 -1.158351\n H 3.574798 -1.596327 -1.443018\n H 2.482621 -1.280093 -2.797611\n H 4.028841 0.617830 -3.567153\n H 4.308208 1.982007 -2.369367\n H 1.534404 0.974724 -3.258145\n H 1.069252 2.622202 -1.557713"
  },
  {
    "path": "test/qm7/4101.xyz",
    "content": "17\ncharge = 0\n C 0.807058 0.083864 -0.067631\n O 2.192902 0.218262 -0.269104\n C 2.769070 1.106546 0.620840\n C 4.025331 1.804478 0.195867\n C 4.635492 1.559492 -1.154625\n C 2.734673 2.569357 0.332129\n O 2.526219 3.426116 1.408643\n H 0.437452 -0.620236 -0.813318\n H 0.290107 1.043920 -0.187187\n H 0.585560 -0.307244 0.933953\n H 2.688771 0.829092 1.672147\n H 4.727356 1.963828 1.009312\n H 5.290361 0.684800 -1.136859\n H 3.865398 1.373236 -1.903965\n H 5.229792 2.418681 -1.476962\n H 2.251373 2.854712 -0.602062\n H 3.098485 4.190896 1.301832"
  },
  {
    "path": "test/qm7/4102.xyz",
    "content": "15\ncharge = 0\n C 2.887262 -1.121892 -0.065857\n O 2.385523 0.137499 0.324685\n C 2.919908 1.186553 -0.401896\n C 2.385685 2.594141 -0.075442\n C 3.817848 3.168328 -0.181152\n C 4.317282 1.732428 -0.055662\n O 5.327327 1.234648 0.338817\n H 2.387578 -1.868967 0.550103\n H 3.968287 -1.188227 0.089234\n H 2.663640 -1.322457 -1.122665\n H 2.871353 0.996954 -1.488700\n H 2.016291 2.621049 0.950197\n H 1.631001 2.995823 -0.748783\n H 4.159858 3.861521 0.587168\n H 4.044076 3.587520 -1.164848"
  },
  {
    "path": "test/qm7/4104.xyz",
    "content": "17\ncharge = 0\n C 1.280072 0.422149 0.618781\n O 2.454774 0.141029 -0.107402\n C 2.988325 1.145919 -0.837810\n C 3.818216 0.955610 -1.863273\n C 4.372402 2.254999 -2.359965\n C 3.448931 3.298188 -1.705685\n C 2.826764 2.600686 -0.489135\n H 1.014614 -0.496801 1.140016\n H 0.454715 0.704694 -0.044351\n H 1.434978 1.215281 1.357092\n H 4.113155 -0.017969 -2.233276\n H 4.372490 2.336409 -3.451029\n H 5.415396 2.386861 -2.041344\n H 2.654142 3.561318 -2.407962\n H 3.967418 4.221432 -1.441889\n H 1.787722 2.899635 -0.328468\n H 3.366178 2.824450 0.441109"
  },
  {
    "path": "test/qm7/4105.xyz",
    "content": "15\ncharge = 0\n C 3.054635 -1.297831 0.166904\n O 2.586804 0.028503 0.111596\n C 3.085772 0.821889 -0.851713\n C 2.746733 2.112170 -1.040152\n C 3.502606 2.612850 -2.177310\n C 4.291907 1.649230 -2.679280\n C 4.100743 0.403506 -1.875826\n H 2.539244 -1.771278 1.000980\n H 4.134618 -1.338019 0.345524\n H 2.823891 -1.846237 -0.752810\n H 2.037448 2.672393 -0.448131\n H 3.427193 3.625322 -2.553673\n H 4.964735 1.725788 -3.521018\n H 5.034051 0.064897 -1.408709\n H 3.739719 -0.432473 -2.487982"
  },
  {
    "path": "test/qm7/4106.xyz",
    "content": "15\ncharge = 0\n C 2.846883 1.186729 -0.896585\n O 2.338789 -0.031646 -0.407747\n C 3.024101 -1.154238 -0.704586\n C 2.663933 -2.390559 -0.309705\n C 3.666049 -3.361336 -0.831402\n C 4.639080 -2.507667 -1.572969\n C 4.257297 -1.225117 -1.493619\n H 2.163400 1.963133 -0.555715\n H 2.882045 1.200823 -1.991363\n H 3.846925 1.396180 -0.501591\n H 1.798452 -2.644397 0.283767\n H 3.217664 -4.115326 -1.492482\n H 4.164213 -3.924011 -0.030273\n H 5.511045 -2.887169 -2.087777\n H 4.769325 -0.381408 -1.935463"
  },
  {
    "path": "test/qm7/4107.xyz",
    "content": "19\ncharge = 0\n C 1.443793 -0.229330 -0.703842\n O 1.398985 0.269490 0.606139\n C 2.417354 1.187028 0.930994\n C 3.793694 0.549709 0.912896\n C 2.371586 2.559513 0.210479\n C 2.552968 3.234284 1.583938\n C 2.114813 1.916197 2.249420\n H 0.518426 -0.782916 -0.866698\n H 2.287647 -0.911236 -0.865540\n H 1.502267 0.578637 -1.445517\n H 4.086491 0.243826 -0.094319\n H 3.808754 -0.328076 1.563782\n H 4.545321 1.256462 1.271838\n H 1.372594 2.739760 -0.192179\n H 3.115662 2.758853 -0.563262\n H 1.950392 4.119551 1.786776\n H 3.597576 3.474582 1.789098\n H 1.040307 1.896115 2.438078\n H 2.645892 1.580342 3.141921"
  },
  {
    "path": "test/qm7/4108.xyz",
    "content": "15\ncharge = 0\n C 2.658276 -1.241001 -0.030023\n O 2.284268 0.095755 -0.228836\n C 2.881665 0.983761 0.676641\n C 2.285997 2.358134 0.607872\n C 3.270832 3.261138 0.573638\n C 4.564129 2.567269 0.534903\n C 4.362511 1.245193 0.541813\n H 2.080852 -1.844188 -0.730800\n H 2.433900 -1.571829 0.994020\n H 3.725580 -1.405941 -0.223553\n H 2.723999 0.616377 1.713227\n H 1.220438 2.537534 0.626311\n H 3.152639 4.337001 0.574657\n H 5.524582 3.066633 0.510042\n H 5.120432 0.474665 0.531057"
  },
  {
    "path": "test/qm7/4109.xyz",
    "content": "17\ncharge = 0\n C 3.064256 -0.162217 0.896840\n O 2.188617 -0.089554 -0.192714\n C 2.786538 0.420151 -1.367331\n C 1.832579 0.128753 -2.534346\n C 1.198596 1.453111 -2.829283\n C 1.790093 2.443778 -2.173750\n C 2.927560 1.957160 -1.327958\n H 2.512777 -0.600988 1.728951\n H 3.434232 0.824062 1.207413\n H 3.932195 -0.798246 0.670238\n H 3.760285 -0.069478 -1.504780\n H 1.114361 -0.640322 -2.237201\n H 2.371214 -0.257410 -3.407444\n H 0.365680 1.568750 -3.512964\n H 1.509782 3.488755 -2.239542\n H 2.879298 2.328690 -0.299836\n H 3.891837 2.286204 -1.733475"
  },
  {
    "path": "test/qm7/4110.xyz",
    "content": "19\ncharge = 0\n C 2.242859 -1.298251 0.212961\n O 2.260946 0.097735 0.086961\n C 2.814506 0.731820 1.201242\n C 2.816646 2.257860 1.127634\n C 2.424301 2.298883 2.623554\n C 3.586859 2.525646 3.569230\n C 1.984034 0.820563 2.499533\n H 1.811509 -1.706210 -0.701541\n H 1.632811 -1.622702 1.066663\n H 3.257132 -1.703308 0.339061\n H 3.818049 0.327224 1.399190\n H 2.001255 2.594802 0.484530\n H 3.741161 2.754035 0.826084\n H 1.617773 2.995245 2.863417\n H 4.417217 1.845910 3.356044\n H 3.285981 2.364109 4.608118\n H 3.967408 3.547512 3.486271\n H 0.919533 0.733867 2.269606\n H 2.233010 0.149770 3.324741"
  },
  {
    "path": "test/qm7/4111.xyz",
    "content": "17\ncharge = 0\n C 0.866822 0.011964 0.091975\n O 2.263845 0.101853 0.109108\n C 2.800086 0.839334 -0.979554\n C 4.328009 0.754701 -0.925059\n C 4.812629 2.084936 -0.330277\n C 3.624536 2.981840 -0.494496\n C 2.535849 2.319551 -0.868263\n H 0.573355 -0.654865 0.903557\n H 0.502756 -0.406493 -0.857896\n H 0.383357 0.984818 0.249243\n H 2.395958 0.412804 -1.910378\n H 4.717559 0.640571 -1.938805\n H 4.634989 -0.119273 -0.349836\n H 5.698586 2.470701 -0.842837\n H 5.081983 1.997461 0.728666\n H 3.663824 4.048498 -0.300724\n H 1.561937 2.765919 -1.029825"
  },
  {
    "path": "test/qm7/4112.xyz",
    "content": "13\ncharge = 0\n C 1.087613 -0.027631 0.376904\n O 2.497508 0.104957 0.317219\n C 3.214992 -1.013492 0.292710\n C 4.559615 -1.187479 0.237582\n C 4.749968 -2.604428 0.236393\n C 3.524909 -3.167574 0.290005\n O 2.565935 -2.190085 0.325288\n H 0.697264 0.987769 0.388209\n H 0.777891 -0.553238 1.283580\n H 0.703401 -0.562066 -0.495453\n H 5.302795 -0.409270 0.202976\n H 5.689740 -3.132469 0.199811\n H 3.160770 -4.179775 0.309957"
  },
  {
    "path": "test/qm7/4113.xyz",
    "content": "17\ncharge = 0\n C 2.844947 0.302815 -0.834539\n O 2.205557 -0.347312 0.238172\n C 3.073362 -1.130572 1.005508\n C 2.278256 -1.703688 2.182676\n C 2.308903 -3.217924 1.955957\n C 2.687446 -3.314984 0.487310\n O 3.578009 -2.228035 0.286758\n H 2.092077 0.909309 -1.337740\n H 3.268302 -0.413540 -1.545053\n H 3.649130 0.959036 -0.474755\n H 3.945541 -0.529286 1.294692\n H 1.265062 -1.302181 2.140728\n H 2.716019 -1.415014 3.138271\n H 1.357413 -3.701843 2.181265\n H 3.081684 -3.686852 2.569134\n H 1.806002 -3.212462 -0.158785\n H 3.214302 -4.231556 0.219580"
  },
  {
    "path": "test/qm7/4114.xyz",
    "content": "15\ncharge = 0\n C 2.750672 -0.949060 0.315251\n O 2.289465 0.265235 -0.232783\n C 3.222179 1.286844 -0.192330\n C 2.635366 2.523077 -0.877237\n C 2.341501 3.415827 0.290741\n C 2.856952 2.858047 1.376472\n O 3.493946 1.672452 1.164725\n H 1.966816 -1.688536 0.155444\n H 2.948425 -0.855957 1.386846\n H 3.667409 -1.283968 -0.188028\n H 4.178503 0.941953 -0.604798\n H 1.748177 2.231182 -1.443894\n H 3.347224 2.973309 -1.576080\n H 1.809565 4.353325 0.251849\n H 2.860778 3.201058 2.401722"
  },
  {
    "path": "test/qm7/4115.xyz",
    "content": "13\ncharge = 0\n C 3.060387 -1.244314 0.540359\n O 2.354355 -0.059349 0.260047\n C 3.098586 1.059836 0.164960\n C 2.595598 2.295040 -0.098988\n O 3.605597 3.201147 -0.127099\n C 4.747086 2.539391 0.118995\n C 4.512105 1.217461 0.308662\n H 2.320869 -2.042309 0.583113\n H 3.578540 -1.183006 1.503903\n H 3.788837 -1.471659 -0.245982\n H 1.599946 2.660309 -0.278709\n H 5.648787 3.129092 0.130045\n H 5.250418 0.462141 0.521784"
  },
  {
    "path": "test/qm7/4116.xyz",
    "content": "17\ncharge = 0\n C 2.399013 0.351464 -0.997381\n O 2.121845 -0.518685 0.064647\n C 3.237921 -1.275025 0.484703\n C 2.866970 -1.970140 1.784881\n C 2.189557 -3.227963 1.275217\n O 2.951944 -3.615042 0.145670\n C 3.530971 -2.461538 -0.441640\n H 1.485040 0.906538 -1.209883\n H 2.701921 -0.180991 -1.908629\n H 3.194384 1.062842 -0.733102\n H 4.108290 -0.613359 0.589284\n H 2.232171 -1.338889 2.406479\n H 3.772624 -2.227186 2.339829\n H 1.150186 -3.020615 0.988417\n H 2.199149 -4.055102 1.987587\n H 3.101354 -2.289241 -1.434999\n H 4.606568 -2.632388 -0.556481"
  },
  {
    "path": "test/qm7/4117.xyz",
    "content": "15\ncharge = 0\n C 2.666103 1.121004 -0.734138\n O 2.517393 -0.092900 -0.026499\n C 3.168070 -0.196182 1.146585\n C 3.493677 -1.326939 1.761096\n C 4.106049 -1.003715 3.079148\n O 4.171020 0.419970 3.127176\n C 3.546685 0.981674 1.998002\n H 2.029121 1.043052 -1.613666\n H 3.702019 1.270564 -1.055898\n H 2.343020 1.980928 -0.139118\n H 3.322350 -2.327084 1.389929\n H 5.120108 -1.408790 3.194664\n H 3.508302 -1.370154 3.926701\n H 4.241320 1.667882 1.494512\n H 2.661573 1.567179 2.293897"
  },
  {
    "path": "test/qm7/4118.xyz",
    "content": "17\ncharge = 0\n C 1.334277 0.421896 -0.503330\n O 1.606734 -0.382606 0.614935\n C 2.562285 0.137308 1.501005\n C 3.936133 0.288058 0.884991\n C 2.115760 1.334063 2.366971\n O 2.402190 0.606383 3.567262\n C 2.549701 -0.616684 2.832718\n H 0.474474 -0.017852 -1.008820\n H 2.173000 0.455753 -1.208437\n H 1.079495 1.450047 -0.212828\n H 3.949111 1.048035 0.100338\n H 4.264756 -0.662057 0.456512\n H 4.653061 0.590591 1.650946\n H 1.046433 1.556985 2.270572\n H 2.698776 2.257263 2.297841\n H 1.674223 -1.266707 2.933492\n H 3.457962 -1.159075 3.110051"
  },
  {
    "path": "test/qm7/4119.xyz",
    "content": "15\ncharge = 0\n C 2.020329 -1.102051 0.631117\n O 2.125651 0.124880 -0.043285\n C 2.825380 1.084055 0.684713\n C 2.908567 2.440013 -0.034147\n C 2.473577 3.092108 1.269374\n O 2.507138 4.209340 1.686891\n C 2.091867 1.751085 1.881675\n H 1.471358 -1.784503 -0.017274\n H 1.476628 -0.998811 1.579455\n H 3.010470 -1.528321 0.842204\n H 3.813340 0.703881 0.978178\n H 2.122464 2.517965 -0.791501\n H 3.858677 2.757785 -0.463610\n H 1.010786 1.591109 1.817651\n H 2.430379 1.559567 2.900459"
  },
  {
    "path": "test/qm7/4120.xyz",
    "content": "17\ncharge = 0\n C 2.077108 -1.161432 0.789001\n O 2.174183 -0.034929 -0.040905\n C 2.865343 1.017672 0.560199\n C 2.969334 2.277859 -0.299718\n C 2.725555 3.113721 0.974088\n O 3.912858 3.483925 1.642855\n C 2.151168 1.858432 1.643177\n H 1.541305 -1.932657 0.235220\n H 1.524973 -0.940805 1.712289\n H 3.070158 -1.544189 1.063179\n H 3.849062 0.678952 0.911401\n H 2.116511 2.332310 -0.979946\n H 3.893086 2.454338 -0.853665\n H 2.052255 3.972011 0.875447\n H 4.369223 4.137417 1.106368\n H 1.068274 1.800876 1.514360\n H 2.415013 1.712609 2.690739"
  },
  {
    "path": "test/qm7/4121.xyz",
    "content": "17\ncharge = 0\n C 2.691195 0.840486 -0.773227\n O 2.071437 0.022015 0.184394\n C 2.832692 -1.091765 0.523708\n C 2.157283 -2.031094 1.511847\n O 2.432095 -3.164053 0.677052\n C 2.831243 -2.314550 -0.416674\n C 4.108344 -2.769631 -1.063421\n H 2.043341 1.701993 -0.934212\n H 2.827748 0.319344 -1.729760\n H 3.672353 1.191297 -0.424815\n H 3.849998 -0.794795 0.817062\n H 1.083493 -1.831100 1.599526\n H 2.600393 -2.132455 2.505428\n H 2.019176 -2.232920 -1.153190\n H 4.921810 -2.799945 -0.334868\n H 4.389162 -2.094405 -1.876332\n H 3.987035 -3.771812 -1.481087"
  },
  {
    "path": "test/qm7/4122.xyz",
    "content": "15\ncharge = 0\n C 3.231094 1.170445 -0.210307\n O 2.471626 0.177272 0.445349\n C 3.190393 -0.853373 0.952267\n C 2.886369 -2.141640 0.820786\n O 3.664270 -2.980043 1.562988\n C 4.753139 -2.178736 2.048886\n C 4.316929 -0.715232 1.942739\n H 2.522343 1.901998 -0.596911\n H 3.802933 0.744527 -1.042688\n H 3.919763 1.674268 0.476932\n H 2.089302 -2.602993 0.256685\n H 5.619663 -2.368197 1.405917\n H 4.985313 -2.504618 3.062446\n H 5.138635 -0.080651 1.602905\n H 3.949638 -0.302247 2.890916"
  },
  {
    "path": "test/qm7/4123.xyz",
    "content": "17\ncharge = 0\n C 5.139378 0.418230 -0.150420\n O 4.036931 0.650860 -0.998149\n C 3.753150 -0.401881 -1.876550\n C 4.709968 -0.489127 -3.031289\n O 4.745846 0.709949 -3.769435\n C 3.122069 -1.636758 -1.317496\n C 2.304099 -0.643415 -2.101528\n H 5.200047 1.268239 0.529243\n H 6.081657 0.344644 -0.705646\n H 5.005940 -0.499487 0.433743\n H 4.393811 -1.284429 -3.710517\n H 5.715428 -0.751463 -2.668976\n H 4.701732 1.429164 -3.130395\n H 2.962788 -1.666516 -0.246577\n H 3.359558 -2.592949 -1.768757\n H 1.617515 -0.021021 -1.542339\n H 1.983491 -0.903830 -3.102400"
  },
  {
    "path": "test/qm7/4124.xyz",
    "content": "15\ncharge = 0\n C 3.160071 -0.647059 -0.837122\n O 2.286850 -0.126491 0.126996\n C 2.919633 0.756004 1.038689\n C 1.898156 1.181970 2.092031\n O 1.542036 2.545368 1.817370\n C 2.436583 2.993663 0.913672\n C 3.292343 2.087572 0.449550\n H 2.598221 -1.371098 -1.427549\n H 4.015057 -1.157887 -0.370643\n H 3.544285 0.130092 -1.509823\n H 3.773050 0.230092 1.490561\n H 2.318503 1.147140 3.099904\n H 1.000680 0.565858 2.040871\n H 2.345791 4.044696 0.672218\n H 4.074550 2.270969 -0.269725"
  },
  {
    "path": "test/qm7/4125.xyz",
    "content": "15\ncharge = 0\n C 1.852787 0.515425 1.508065\n O 2.085105 -0.262310 0.365057\n C 2.918657 -1.374060 0.602313\n O 3.499205 -1.759316 -0.604810\n C 2.978823 -3.004219 -1.036716\n C 2.156011 -3.492725 0.105367\n C 2.145608 -2.578312 1.061317\n H 1.294504 1.396035 1.191036\n H 2.794807 0.840785 1.971532\n H 1.260465 -0.016338 2.265050\n H 3.714052 -1.061008 1.298177\n H 3.816256 -3.670677 -1.273600\n H 2.382148 -2.878035 -1.950394\n H 1.641740 -4.444989 0.106907\n H 1.626021 -2.629647 2.008298"
  },
  {
    "path": "test/qm7/4126.xyz",
    "content": "19\ncharge = 0\n C 1.523485 -0.139733 -0.630943\n O 2.918914 -0.057582 -0.577893\n C 3.471971 0.433043 -1.774416\n C 4.961271 0.446746 -1.671891\n C 5.743153 1.432956 -2.490514\n C 5.660538 1.588144 -1.002471\n C 6.866244 1.341189 -0.142804\n H 1.178027 -0.530594 0.326615\n H 1.186881 -0.813891 -1.431826\n H 1.064924 0.845875 -0.797510\n H 3.101939 1.452669 -1.973641\n H 3.149996 -0.197507 -2.619465\n H 5.410799 -0.532508 -1.536231\n H 5.190700 2.126361 -3.114400\n H 6.684423 1.103910 -2.914823\n H 5.005006 2.380910 -0.652940\n H 7.472568 0.527059 -0.549058\n H 6.576045 1.064155 0.874089\n H 7.502017 2.228988 -0.082587"
  },
  {
    "path": "test/qm7/4127.xyz",
    "content": "17\ncharge = 0\n C 1.932510 0.750158 1.718384\n O 3.143634 0.591449 1.035785\n C 3.729431 -0.663772 1.272472\n C 4.989555 -0.784857 0.480292\n C 6.263861 -0.153346 0.973434\n C 6.100348 -1.640367 0.974456\n O 6.758653 -2.411887 0.020864\n H 1.546098 1.741357 1.479732\n H 2.067862 0.674939 2.807178\n H 1.192553 -0.003093 1.411913\n H 3.026242 -1.464936 0.993239\n H 3.945478 -0.782621 2.347248\n H 4.862138 -0.791734 -0.596686\n H 6.241540 0.371264 1.921558\n H 6.922392 0.270675 0.225685\n H 5.962168 -2.127276 1.938742\n H 7.691646 -2.438433 0.249585"
  },
  {
    "path": "test/qm7/4128.xyz",
    "content": "19\ncharge = 0\n C 1.144167 1.161363 -2.260998\n O 2.538061 1.110386 -2.153990\n C 2.972394 0.968593 -0.825899\n C 4.472634 0.892047 -0.795083\n C 5.156030 0.630158 0.561875\n C 6.174723 -0.262811 -0.172567\n C 5.174907 -0.367755 -1.339710\n H 0.896197 1.273232 -3.317041\n H 0.726412 2.013768 -1.706003\n H 0.675183 0.241938 -1.881911\n H 2.541793 0.054762 -0.381955\n H 2.621979 1.819870 -0.217769\n H 4.888037 1.788585 -1.265527\n H 4.510310 0.038611 1.217863\n H 5.529106 1.488572 1.122984\n H 6.489964 -1.185376 0.317021\n H 7.065895 0.300817 -0.457382\n H 4.529695 -1.244956 -1.237737\n H 5.561906 -0.336812 -2.358480"
  },
  {
    "path": "test/qm7/4129.xyz",
    "content": "19\ncharge = 0\n C 1.240005 1.769420 -1.731731\n O 2.632958 1.661750 -1.804061\n C 3.190933 1.133923 -0.631316\n C 4.689505 1.031080 -0.740133\n C 5.326563 0.467700 0.501700\n C 5.293966 0.693082 -2.067112\n C 5.430055 2.081897 -1.506847\n H 0.890880 2.185278 -2.677253\n H 0.928333 2.434325 -0.913747\n H 0.766683 0.789351 -1.577557\n H 2.769103 0.133987 -0.431330\n H 2.929455 1.772534 0.229849\n H 4.958301 -0.540742 0.715921\n H 5.118595 1.093858 1.375276\n H 6.410843 0.407604 0.387073\n H 4.624739 0.567088 -2.908542\n H 6.168608 0.053045 -2.072650\n H 4.849655 2.861863 -1.982809\n H 6.397700 2.391468 -1.129333"
  },
  {
    "path": "test/qm7/4130.xyz",
    "content": "17\ncharge = 0\n C 1.751264 1.044081 -1.221305\n O 3.083548 0.689124 -1.467385\n C 3.518879 -0.366992 -0.656093\n C 4.953870 -0.670456 -1.003034\n C 6.035957 0.279166 -0.479802\n C 6.564119 -0.958967 0.247744\n O 5.459628 -1.755606 -0.209759\n H 1.499497 1.866121 -1.891792\n H 1.607115 1.374250 -0.183058\n H 1.068936 0.204671 -1.414591\n H 2.909563 -1.270037 -0.818649\n H 3.442014 -0.103893 0.410900\n H 5.029072 -0.888353 -2.075332\n H 5.656381 1.069800 0.167579\n H 6.694092 0.712878 -1.230359\n H 6.602225 -0.907323 1.339842\n H 7.518627 -1.345543 -0.124596"
  },
  {
    "path": "test/qm7/4131.xyz",
    "content": "17\ncharge = 0\n C 1.139889 -1.418976 0.102588\n O 2.294754 -1.787356 -0.597514\n C 3.222534 -0.740764 -0.687580\n C 4.422511 -1.194829 -1.469122\n C 5.065468 -2.475478 -1.025024\n C 5.198772 -0.175562 -2.171102\n O 4.315006 -1.024839 -2.880779\n H 0.480570 -2.286660 0.130339\n H 0.615494 -0.589828 -0.392507\n H 1.372035 -1.114977 1.133435\n H 3.539797 -0.426005 0.321105\n H 2.778027 0.131087 -1.189331\n H 4.348637 -3.295545 -1.086616\n H 5.402672 -2.398253 0.012017\n H 5.922954 -2.706771 -1.657816\n H 6.258473 -0.347601 -2.347371\n H 4.899607 0.869856 -2.119423"
  },
  {
    "path": "test/qm7/4132.xyz",
    "content": "17\ncharge = 0\n C 1.450700 1.233239 -0.111024\n O 2.753515 1.181854 -0.623032\n C 3.730453 1.329798 0.372280\n C 5.091869 1.232664 -0.260463\n C 6.255529 1.129655 0.731742\n O 6.513559 -0.230351 0.364142\n C 5.529504 -0.174388 -0.680548\n H 0.762322 1.109617 -0.947235\n H 1.247524 2.196507 0.377676\n H 1.272194 0.431357 0.618959\n H 3.618225 0.545636 1.139715\n H 3.616334 2.301682 0.880664\n H 5.199117 1.997411 -1.030665\n H 5.991998 1.225756 1.791479\n H 7.110377 1.779715 0.516424\n H 4.772481 -0.958191 -0.578424\n H 5.988788 -0.243251 -1.671999"
  },
  {
    "path": "test/qm7/4133.xyz",
    "content": "17\ncharge = 0\n C 1.082301 0.889181 -0.271057\n O 2.473894 0.990657 -0.394941\n C 2.984798 0.152346 -1.396057\n C 4.478461 0.267416 -1.396102\n O 5.127955 -0.270381 -2.536988\n C 5.189310 1.137812 -2.325877\n C 6.534599 1.713986 -2.021204\n H 0.773025 1.562444 0.528593\n H 0.774455 -0.134242 -0.014885\n H 0.571987 1.181247 -1.199491\n H 2.594719 0.427855 -2.387603\n H 2.695373 -0.894085 -1.207749\n H 4.958497 0.035733 -0.445580\n H 4.578379 1.704915 -3.028723\n H 7.065079 1.092280 -1.297959\n H 6.432105 2.720999 -1.608866\n H 7.140753 1.779316 -2.928132"
  },
  {
    "path": "test/qm7/4134.xyz",
    "content": "17\ncharge = 0\n C 1.143300 0.939623 -0.516143\n O 2.534431 0.899948 -0.676210\n C 2.950194 -0.086393 -1.591422\n C 4.444466 -0.147672 -1.558922\n O 4.958947 -0.487836 -0.308612\n C 5.183866 -0.696006 -2.723421\n C 5.244593 0.779761 -2.422256\n H 0.916564 1.717744 0.213054\n H 0.752738 -0.019353 -0.148763\n H 0.636418 1.180518 -1.460805\n H 2.596298 0.150068 -2.605775\n H 2.535471 -1.064304 -1.302104\n H 4.606654 0.156802 0.314776\n H 4.621257 -1.029050 -3.587423\n H 6.060544 -1.286621 -2.490464\n H 4.718261 1.464945 -3.075597\n H 6.165607 1.158447 -1.998412"
  },
  {
    "path": "test/qm7/4135.xyz",
    "content": "19\ncharge = 0\n C 1.458668 -1.326103 -1.803737\n O 2.709537 -0.731779 -1.999138\n C 2.949298 0.326652 -1.105702\n C 4.298651 0.937569 -1.412728\n C 4.366280 1.574528 -2.773548\n C 3.897843 2.985607 -2.960130\n C 5.359905 2.658975 -3.045278\n H 1.357838 -2.133453 -2.529854\n H 0.640723 -0.607388 -1.955900\n H 1.363418 -1.745412 -0.791691\n H 2.924632 -0.045217 -0.069057\n H 2.157315 1.086848 -1.201926\n H 5.063783 0.158664 -1.322735\n H 4.518805 1.688956 -0.645971\n H 4.163433 0.894677 -3.593689\n H 3.552718 3.521880 -2.083079\n H 3.375472 3.242868 -3.873165\n H 5.995191 2.976025 -2.225948\n H 5.836870 2.693012 -4.016914"
  },
  {
    "path": "test/qm7/4136.xyz",
    "content": "17\ncharge = 0\n C 3.397358 -0.289754 -1.216382\n O 2.639545 -0.386702 -0.037156\n C 3.271492 -0.075882 1.114081\n C 4.534397 0.315148 1.280213\n C 5.100732 0.625113 2.603017\n C 6.538023 0.298686 2.905927\n C 6.116696 1.724983 2.752084\n H 2.737914 -0.572673 -2.035321\n H 4.258850 -0.967209 -1.190367\n H 3.756306 0.734099 -1.373444\n H 2.595489 -0.184810 1.956280\n H 5.198921 0.419568 0.427909\n H 4.408135 0.509818 3.430794\n H 7.123484 -0.146997 2.110576\n H 6.780832 -0.063554 3.897289\n H 6.415693 2.249076 1.852136\n H 6.068735 2.347191 3.637256"
  },
  {
    "path": "test/qm7/4137.xyz",
    "content": "17\ncharge = 0\n C 1.257401 -0.088803 -0.199841\n O 2.658665 -0.200565 -0.221066\n C 3.181857 -1.418023 -0.500307\n C 2.472327 -2.512518 -0.781997\n C 4.658329 -1.346642 -0.444344\n C 5.532515 -2.369646 -1.090266\n C 5.436611 -1.000417 -1.685445\n H 1.033879 0.943342 0.065762\n H 0.817638 -0.762353 0.543911\n H 0.825756 -0.313292 -1.181458\n H 1.393493 -2.516187 -0.841261\n H 2.983848 -3.447324 -0.956121\n H 5.028047 -0.899635 0.473249\n H 5.059086 -3.180833 -1.627755\n H 6.443037 -2.645534 -0.573618\n H 4.873053 -0.895101 -2.604048\n H 6.277577 -0.325758 -1.585704"
  },
  {
    "path": "test/qm7/4138.xyz",
    "content": "19\ncharge = 0\n C 3.319574 1.305507 1.325961\n O 2.921430 1.710760 0.045138\n C 3.166401 0.769445 -0.980668\n C 2.448637 1.286879 -2.209146\n C 4.636682 0.557703 -1.239666\n C 5.411709 -0.500945 -0.514144\n C 5.080861 -0.677176 -1.962056\n H 2.949511 2.054007 2.027874\n H 4.408833 1.237582 1.423669\n H 2.886250 0.330185 1.591803\n H 2.730533 -0.201886 -0.684655\n H 2.865347 2.251798 -2.507606\n H 1.386476 1.423570 -2.000004\n H 2.559506 0.589606 -3.041084\n H 5.171761 1.473150 -1.476334\n H 4.877106 -1.117549 0.199334\n H 6.438300 -0.289398 -0.241517\n H 4.322070 -1.408390 -2.217912\n H 5.877022 -0.588249 -2.690098"
  },
  {
    "path": "test/qm7/4139.xyz",
    "content": "17\ncharge = 0\n C 0.799865 1.314692 -0.939977\n O 2.081212 1.873780 -1.014306\n C 3.086949 0.900473 -1.142107\n C 4.424284 1.594694 -1.284464\n C 4.526624 2.389090 -2.551724\n C 5.782606 2.522089 -3.279929\n O 4.768710 1.644244 -3.740666\n H 0.086591 2.133819 -0.844662\n H 0.698554 0.652542 -0.068320\n H 0.559427 0.735972 -1.842586\n H 2.896687 0.268699 -2.023105\n H 3.092212 0.243245 -0.258903\n H 5.218420 0.842522 -1.268278\n H 4.574443 2.257951 -0.426057\n H 3.782512 3.173707 -2.672707\n H 6.675321 2.036309 -2.891199\n H 5.959993 3.396353 -3.901611"
  },
  {
    "path": "test/qm7/4140.xyz",
    "content": "15\ncharge = 0\n C 3.992482 0.571966 -0.842765\n O 2.977134 0.395458 0.118044\n C 3.232797 -0.465943 1.113867\n C 4.328792 -1.200633 1.309037\n C 4.434056 -2.106814 2.457713\n C 5.333230 -3.260247 2.465647\n O 5.662837 -2.090041 3.189780\n H 3.615622 1.296749 -1.561926\n H 4.216931 -0.370306 -1.354360\n H 4.908237 0.955285 -0.380378\n H 2.391335 -0.516361 1.798362\n H 5.181511 -1.150183 0.641809\n H 3.550047 -2.161381 3.092150\n H 5.949668 -3.456131 1.590493\n H 5.087719 -4.132695 3.067526"
  },
  {
    "path": "test/qm7/4141.xyz",
    "content": "15\ncharge = 0\n C 1.794164 -0.550583 0.196960\n O 3.108451 -0.551850 -0.306605\n C 3.482319 -1.627964 -1.032038\n C 2.744265 -2.697386 -1.320540\n C 4.884381 -1.450036 -1.487872\n C 5.969638 -2.286339 -0.970895\n O 5.444356 -2.477149 -2.272795\n H 1.670472 0.386579 0.736911\n H 1.632905 -1.391383 0.879940\n H 1.062448 -0.605999 -0.616024\n H 1.728586 -2.824273 -0.975196\n H 3.182554 -3.471694 -1.933761\n H 5.125907 -0.436953 -1.805975\n H 5.726140 -3.067455 -0.255668\n H 6.981113 -1.889705 -0.929351"
  },
  {
    "path": "test/qm7/4142.xyz",
    "content": "17\ncharge = 0\n C 1.744528 0.299527 1.572311\n O 3.043981 0.716638 1.253253\n C 3.173678 1.292952 -0.028581\n C 2.523681 2.661159 -0.136711\n C 4.652128 1.379186 -0.292738\n C 5.361193 0.339647 -1.024072\n O 5.023614 1.572597 -1.645832\n H 1.801982 -0.231820 2.522634\n H 1.344336 -0.383092 0.809443\n H 1.049146 1.139982 1.685807\n H 2.734352 0.620719 -0.783337\n H 2.918681 3.329163 0.632925\n H 1.439518 2.606252 -0.024721\n H 2.738049 3.091114 -1.117192\n H 5.208888 1.982231 0.424455\n H 4.809299 -0.526124 -1.382160\n H 6.422466 0.184580 -0.849082"
  },
  {
    "path": "test/qm7/4143.xyz",
    "content": "17\ncharge = 0\n C 2.416504 0.838268 -0.207442\n O 3.742485 0.372544 -0.096152\n C 3.896924 -0.750853 0.631575\n C 5.088881 -1.329889 0.839734\n C 6.353470 -0.769529 0.275529\n C 5.123330 -2.537404 1.641541\n C 6.213525 -3.243042 1.949522\n H 2.447502 1.740743 -0.815853\n H 1.998352 1.082636 0.775222\n H 1.775867 0.097167 -0.697904\n H 2.985996 -1.174227 1.051187\n H 6.161871 0.134695 -0.299951\n H 6.844036 -1.497614 -0.377836\n H 7.061862 -0.527575 1.073832\n H 4.160824 -2.881740 2.016082\n H 7.201506 -2.954879 1.608676\n H 6.146466 -4.136892 2.556938"
  },
  {
    "path": "test/qm7/4144.xyz",
    "content": "15\ncharge = 0\n C 0.866724 -0.635407 -0.266319\n O 2.244577 -0.376139 -0.099344\n C 2.987722 -0.494487 -1.213194\n C 4.311891 -0.281555 -1.218434\n C 5.085749 0.105740 0.006416\n C 5.017287 -0.429096 -2.440608\n C 5.662578 -0.541230 -3.451935\n H 0.400929 -0.502562 0.708588\n H 0.696900 -1.661316 -0.609363\n H 0.416911 0.064407 -0.978318\n H 2.460314 -0.774206 -2.121669\n H 4.428690 0.183636 0.871507\n H 5.586006 1.066179 -0.142755\n H 5.862291 -0.633363 0.220050\n H 6.223010 -0.642892 -4.350404"
  },
  {
    "path": "test/qm7/4145.xyz",
    "content": "17\ncharge = 0\n C 3.312477 -0.770223 1.172276\n O 2.482588 -0.305519 0.134284\n C 3.018840 -0.256610 -1.096327\n C 4.258414 -0.596857 -1.472600\n C 4.695844 -0.489116 -2.845870\n C 5.913773 -0.809778 -3.289883\n C 6.362065 -0.697946 -4.704946\n H 2.716212 -0.740513 2.082524\n H 4.192869 -0.128983 1.289636\n H 3.641799 -1.797754 0.983122\n H 2.292838 0.114719 -1.812799\n H 4.975845 -0.966902 -0.747684\n H 3.962742 -0.115749 -3.560676\n H 6.645552 -1.182806 -2.574552\n H 5.564912 -0.316840 -5.346784\n H 6.680752 -1.668308 -5.101025\n H 7.222770 -0.026924 -4.799595"
  },
  {
    "path": "test/qm7/4146.xyz",
    "content": "19\ncharge = 0\n C 3.880186 -0.410998 -1.514138\n O 3.435092 0.144685 -0.301937\n C 3.966945 -0.366816 0.827387\n C 4.867692 -1.338895 0.950562\n C 5.375863 -1.812870 2.279044\n C 5.034523 -3.283956 2.505307\n C 6.880672 -1.585919 2.404938\n H 3.353924 0.114076 -2.309725\n H 3.649459 -1.481115 -1.566831\n H 4.960610 -0.275170 -1.638223\n H 3.552654 0.135036 1.696788\n H 5.274243 -1.832865 0.072093\n H 4.877137 -1.224527 3.059221\n H 5.498791 -3.910565 1.737194\n H 3.956074 -3.450054 2.464118\n H 5.399329 -3.627159 3.477469\n H 7.420991 -2.142558 1.632675\n H 7.249502 -1.925445 3.376872\n H 7.131614 -0.529276 2.291494"
  },
  {
    "path": "test/qm7/4147.xyz",
    "content": "17\ncharge = 0\n C 4.429886 0.574439 -0.965381\n O 3.357494 0.047038 -0.220399\n C 3.383865 0.234338 1.109543\n C 4.317299 0.870281 1.828843\n C 4.259837 1.023804 3.274694\n C 3.095659 0.442833 4.018562\n C 5.232456 1.673537 3.924377\n H 4.233604 0.325570 -2.006754\n H 5.381919 0.129959 -0.655712\n H 4.490551 1.662429 -0.853934\n H 2.509589 -0.215130 1.566272\n H 5.178690 1.307616 1.336181\n H 3.030364 -0.639346 3.869698\n H 2.150437 0.873458 3.674101\n H 3.186105 0.633693 5.087837\n H 6.079334 2.097835 3.396169\n H 5.207321 1.798048 5.000422"
  },
  {
    "path": "test/qm7/4148.xyz",
    "content": "15\ncharge = 0\n C 1.094943 0.472992 -0.267864\n O 2.482664 0.224388 -0.207473\n C 3.131470 0.830087 0.801013\n C 4.446809 0.675789 0.986032\n C 5.151609 1.303780 2.037220\n C 5.788163 1.822079 2.921433\n C 6.548400 2.447315 3.985728\n H 0.714429 -0.072987 -1.129412\n H 0.889380 1.540564 -0.400166\n H 0.589073 0.115829 0.635457\n H 2.531498 1.454440 1.459846\n H 4.999181 0.040678 0.299118\n H 6.381577 3.527779 4.010369\n H 7.619840 2.279617 3.848063\n H 6.271282 2.043742 4.963727"
  },
  {
    "path": "test/qm7/4149.xyz",
    "content": "17\ncharge = 0\n C 3.532557 1.026087 -0.738563\n O 2.645640 0.158158 -0.075463\n C 3.190824 -0.909529 0.537796\n C 4.474973 -1.255378 0.607390\n C 4.935625 -2.489894 1.322629\n C 5.606605 -3.464441 0.403485\n C 6.861171 -3.876985 0.517708\n H 2.925398 1.818119 -1.173686\n H 4.076722 0.502906 -1.532783\n H 4.255741 1.461138 -0.039694\n H 2.417090 -1.507136 1.010891\n H 5.240529 -0.656018 0.126546\n H 4.070451 -2.971909 1.793555\n H 5.629204 -2.228210 2.130037\n H 4.996606 -3.829946 -0.420676\n H 7.500380 -3.526568 1.322827\n H 7.295005 -4.580004 -0.184008"
  },
  {
    "path": "test/qm7/4150.xyz",
    "content": "15\ncharge = 0\n C 3.412770 0.224843 1.278424\n O 2.607219 0.208654 0.123841\n C 3.222146 0.463877 -1.044265\n C 4.506559 0.741239 -1.253908\n C 5.039239 1.012571 -2.631286\n C 6.099072 0.092504 -3.025518\n C 6.977854 -0.664626 -3.334832\n H 2.757324 -0.002704 2.117202\n H 3.868893 1.210011 1.426626\n H 4.204813 -0.529343 1.216677\n H 2.510809 0.418179 -1.863593\n H 5.220191 0.773103 -0.439405\n H 5.433880 2.034653 -2.691611\n H 4.225657 0.957221 -3.362233\n H 7.753474 -1.338191 -3.612331"
  },
  {
    "path": "test/qm7/4151.xyz",
    "content": "17\ncharge = 0\n C 1.058045 0.281977 0.117647\n O 2.457503 0.219441 0.226829\n C 2.969239 -0.314238 1.357997\n C 2.243282 -0.787143 2.381053\n C 4.427047 -0.332949 1.372390\n C 5.208135 0.119118 0.392869\n C 6.695061 0.094092 0.420258\n H 0.844097 0.736014 -0.848754\n H 0.624599 0.897855 0.913233\n H 0.611401 -0.717564 0.157196\n H 1.163459 -0.785716 2.396969\n H 2.755972 -1.193914 3.241078\n H 4.870788 -0.756292 2.269061\n H 4.736227 0.537189 -0.492038\n H 7.075683 -0.342225 1.345765\n H 7.106551 1.104274 0.323030\n H 7.093512 -0.483810 -0.420285"
  },
  {
    "path": "test/qm7/4152.xyz",
    "content": "19\ncharge = 0\n C 3.263537 -1.034037 -4.150737\n O 4.214179 -0.655590 -3.187279\n C 3.753468 -0.160868 -2.015971\n C 2.466427 -0.003330 -1.701564\n C 4.889812 0.195126 -1.097580\n C 5.716988 -1.036643 -0.737950\n C 5.766687 1.289509 -1.701090\n H 3.822449 -1.401478 -5.010095\n H 2.645556 -0.181695 -4.453926\n H 2.610578 -1.828374 -3.772596\n H 1.654375 -0.261364 -2.366479\n H 2.208441 0.402882 -0.733621\n H 4.431766 0.583579 -0.183047\n H 6.182985 -1.463705 -1.628400\n H 5.097626 -1.808174 -0.275101\n H 6.510452 -0.769041 -0.035764\n H 6.234552 0.945041 -2.625687\n H 6.560296 1.567750 -1.003216\n H 5.182906 2.184312 -1.928308"
  },
  {
    "path": "test/qm7/4153.xyz",
    "content": "17\ncharge = 0\n C 1.689302 -0.854849 -0.207466\n O 3.048453 -0.501471 -0.267545\n C 3.501846 0.027672 -1.428821\n C 2.760287 0.228556 -2.522538\n C 4.931315 0.394753 -1.323806\n C 5.379543 0.984766 -0.022544\n C 5.762170 0.195585 -2.344434\n H 1.512310 -1.232056 0.798547\n H 1.449756 -1.636368 -0.936600\n H 1.047461 0.013528 -0.392700\n H 1.719938 -0.055531 -2.589859\n H 3.208406 0.706458 -3.380923\n H 4.794356 1.875283 0.225231\n H 6.433986 1.258912 -0.065192\n H 5.233545 0.274991 0.794776\n H 5.430615 -0.277630 -3.260619\n H 6.802322 0.495592 -2.283398"
  },
  {
    "path": "test/qm7/4154.xyz",
    "content": "15\ncharge = 0\n C 2.990772 0.818155 0.876710\n O 2.268666 0.103453 -0.102520\n C 2.963543 -0.627636 -1.014460\n C 2.293671 -1.341982 -1.923831\n C 4.389149 -0.601104 -0.969248\n C 5.593509 -0.583184 -0.935731\n C 7.041436 -0.569968 -0.906476\n H 2.242693 1.321084 1.488046\n H 3.652042 1.563913 0.426365\n H 3.584631 0.150168 1.507327\n H 1.211590 -1.341904 -1.931780\n H 2.831904 -1.922111 -2.657643\n H 7.448369 -0.208826 -1.854610\n H 7.438457 -1.573112 -0.730152\n H 7.410188 0.082726 -0.111386"
  },
  {
    "path": "test/qm7/4155.xyz",
    "content": "17\ncharge = 0\n C 1.550744 -0.119195 -0.117906\n O 2.866606 -0.272113 0.356143\n C 3.103116 -1.289829 1.213825\n C 2.191474 -2.148994 1.669373\n C 4.553791 -1.325883 1.593140\n C 5.454465 -1.617205 0.432289\n C 6.346790 -2.595953 0.403914\n H 1.562969 0.733222 -0.795204\n H 0.855263 0.077928 0.704979\n H 1.220104 -1.012608 -0.658253\n H 1.148531 -2.111129 1.388822\n H 2.497291 -2.929585 2.351198\n H 4.702091 -2.065003 2.381546\n H 4.811908 -0.341729 2.005810\n H 5.345695 -0.961769 -0.427874\n H 6.478153 -3.270218 1.244933\n H 6.980409 -2.759247 -0.460136"
  },
  {
    "path": "test/qm7/4156.xyz",
    "content": "15\ncharge = 0\n C 1.528249 -0.343133 0.168251\n O 2.884004 -0.495375 -0.178439\n C 3.155540 -1.027935 -1.384570\n C 2.263592 -1.385213 -2.307518\n C 4.641453 -1.158215 -1.578627\n C 5.260955 -2.106371 -0.663840\n C 5.776783 -2.893749 0.079777\n H 1.513017 0.074317 1.173379\n H 1.011598 -1.308482 0.163182\n H 1.019093 0.340196 -0.519879\n H 1.197260 -1.279397 -2.168654\n H 2.606591 -1.808169 -3.240791\n H 5.100450 -0.173284 -1.434511\n H 4.838894 -1.460028 -2.609287\n H 6.231711 -3.590552 0.742927"
  },
  {
    "path": "test/qm7/4157.xyz",
    "content": "17\ncharge = 0\n C 2.503750 -0.589641 -0.348778\n O 2.161450 -0.109824 0.923275\n C 3.162346 0.156683 1.802813\n C 2.644888 0.645841 3.074944\n C 1.354397 0.814905 3.352876\n C 4.466221 -0.012646 1.525938\n C 5.617946 0.256179 2.433777\n H 1.565952 -0.734298 -0.883632\n H 3.036101 -1.546061 -0.288965\n H 3.124490 0.128674 -0.896883\n H 3.384314 0.880969 3.830229\n H 0.585510 0.591003 2.624248\n H 1.040102 1.183242 4.321761\n H 4.736124 -0.383576 0.543501\n H 5.321108 0.627584 3.413467\n H 6.295793 0.995333 1.993792\n H 6.208807 -0.652255 2.592035"
  },
  {
    "path": "test/qm7/4158.xyz",
    "content": "15\ncharge = 0\n C 2.930247 -1.158222 0.376021\n O 2.212198 0.045656 0.211562\n C 2.915434 1.201846 0.054115\n C 2.266623 2.363555 -0.104001\n C 0.788434 2.516406 -0.124640\n C 4.339717 1.146274 0.061497\n C 5.542132 1.099516 0.067756\n H 2.178949 -1.939587 0.482345\n H 3.557809 -1.134381 1.271475\n H 3.558415 -1.375018 -0.492677\n H 2.883268 3.246012 -0.224276\n H 0.284913 1.559483 0.005809\n H 0.454286 2.955770 -1.070448\n H 0.454513 3.192813 0.669223\n H 6.606021 1.068267 0.071908"
  },
  {
    "path": "test/qm7/4159.xyz",
    "content": "17\ncharge = 0\n C 3.375838 0.743278 -0.770543\n O 3.052307 -0.620919 -0.846473\n C 3.171818 -1.301662 0.390989\n C 2.533322 -2.642811 0.208848\n C 1.604694 -3.143848 1.007952\n C 4.612390 -1.449958 0.790970\n C 5.129269 -0.987555 1.919639\n H 3.231869 1.160942 -1.767130\n H 4.414751 0.906177 -0.460101\n H 2.716984 1.270317 -0.066316\n H 2.637442 -0.746322 1.177373\n H 2.894523 -3.212291 -0.644365\n H 1.229015 -2.586920 1.860670\n H 1.187748 -4.130464 0.843302\n H 5.239255 -1.978510 0.075389\n H 4.519620 -0.454413 2.643207\n H 6.174354 -1.130931 2.169181"
  },
  {
    "path": "test/qm7/4160.xyz",
    "content": "15\ncharge = 0\n C 2.325249 0.990452 0.336419\n O 2.114862 0.426750 -0.934395\n C 2.680234 -0.856812 -1.082220\n C 2.245163 -1.395984 -2.412547\n C 1.595008 -2.537952 -2.562393\n C 4.146590 -0.827325 -0.996209\n C 5.345352 -0.806275 -0.935068\n H 1.818289 1.954916 0.342252\n H 3.391352 1.141985 0.541222\n H 1.899969 0.358423 1.128046\n H 2.307046 -1.522557 -0.287428\n H 2.508188 -0.778793 -3.266515\n H 1.331135 -3.157248 -1.710947\n H 1.305940 -2.898847 -3.542270\n H 6.408613 -0.789233 -0.884827"
  },
  {
    "path": "test/qm7/4161.xyz",
    "content": "19\ncharge = 0\n C 2.290942 0.282111 1.104165\n O 3.220251 -0.360832 0.264247\n C 3.569649 0.299533 -0.892308\n C 2.417924 0.800835 -1.701531\n C 4.866806 0.356124 -1.217763\n C 5.926916 -0.203092 -0.320253\n C 5.386039 0.937186 -2.494767\n H 1.293559 0.342907 0.655075\n H 2.623099 1.292719 1.371311\n H 2.225694 -0.319042 2.011093\n H 1.678233 0.004368 -1.831225\n H 2.728192 1.137518 -2.687096\n H 1.909958 1.638573 -1.213814\n H 5.517936 -0.565000 0.620293\n H 6.687726 0.555895 -0.106396\n H 6.447593 -1.034129 -0.810080\n H 4.612206 1.331105 -3.150869\n H 5.949566 0.183836 -3.057416\n H 6.088089 1.751954 -2.284765"
  },
  {
    "path": "test/qm7/4162.xyz",
    "content": "17\ncharge = 0\n C 3.383734 -0.312574 0.087156\n O 2.386025 0.345803 -0.653820\n C 2.763325 1.173961 -1.654891\n C 1.551758 1.755457 -2.295269\n C 4.044093 1.412114 -1.992431\n C 4.487296 2.287152 -3.052056\n C 5.767048 2.504569 -3.364923\n H 2.862814 -0.916859 0.828112\n H 4.039613 0.401698 0.596397\n H 3.991003 -0.963398 -0.551076\n H 0.917112 0.954130 -2.683043\n H 1.797740 2.431430 -3.109782\n H 0.965064 2.300643 -1.551069\n H 4.832206 0.916404 -1.436189\n H 3.727214 2.802252 -3.632518\n H 6.573818 2.020615 -2.823476\n H 6.045249 3.172015 -4.170621"
  },
  {
    "path": "test/qm7/4163.xyz",
    "content": "15\ncharge = 0\n C 3.030606 0.005069 1.379568\n O 2.305197 -0.059673 0.173307\n C 2.988767 -0.096089 -0.983840\n C 2.066336 -0.161137 -2.145916\n C 4.334036 -0.075610 -1.067048\n C 5.035751 -0.114438 -2.292046\n C 5.672363 -0.145980 -3.314877\n H 2.291599 0.026498 2.178419\n H 3.643191 0.911443 1.424224\n H 3.674553 -0.872052 1.501128\n H 1.433418 -1.049218 -2.070073\n H 2.622744 -0.193283 -3.080062\n H 1.406315 0.710337 -2.147114\n H 4.937721 -0.027198 -0.168813\n H 6.229514 -0.174057 -4.220567"
  },
  {
    "path": "test/qm7/4164.xyz",
    "content": "19\ncharge = 0\n C 2.819287 -0.088067 -1.194229\n O 2.482325 -0.509034 0.102306\n C 2.916214 -1.820935 0.471169\n C 2.372125 -2.005124 1.881997\n C 2.333130 -2.876870 -0.456032\n C 4.423301 -1.834867 0.527455\n C 5.241037 -2.708933 -0.040513\n H 2.581287 0.974945 -1.249143\n H 2.240169 -0.611444 -1.964746\n H 3.886663 -0.221575 -1.408720\n H 1.282560 -1.931803 1.869178\n H 2.760211 -1.225483 2.539983\n H 2.660809 -2.978577 2.281566\n H 1.250304 -2.748935 -0.512556\n H 2.538535 -3.878130 -0.073222\n H 2.743107 -2.812586 -1.465392\n H 4.838906 -1.021927 1.120779\n H 4.878434 -3.534504 -0.643196\n H 6.315297 -2.633149 0.084405"
  },
  {
    "path": "test/qm7/4165.xyz",
    "content": "17\ncharge = 0\n C 2.599283 -0.366475 -1.170742\n O 2.272964 -0.052799 0.159972\n C 2.808204 -0.907624 1.161098\n C 2.357154 -0.291177 2.479313\n C 2.274513 -2.334000 1.027562\n C 4.279751 -0.921182 1.101646\n C 5.479728 -0.939382 1.061993\n H 2.223698 0.454749 -1.781363\n H 2.124529 -1.295413 -1.507837\n H 3.683033 -0.448091 -1.313407\n H 1.266139 -0.282134 2.514057\n H 2.721022 0.733566 2.554152\n H 2.739422 -0.866614 3.323023\n H 1.182601 -2.309060 1.027975\n H 2.615678 -2.940860 1.867424\n H 2.621124 -2.810454 0.110118\n H 6.543708 -0.950099 1.029527"
  },
  {
    "path": "test/qm7/4166.xyz",
    "content": "19\ncharge = 0\n C 3.255961 0.241878 1.479817\n O 2.821200 1.343661 0.729790\n C 3.143151 1.259320 -0.648599\n C 2.359438 2.357045 -1.339014\n C 4.617039 1.397484 -0.879892\n C 5.377655 0.488874 -1.477546\n C 6.838280 0.622044 -1.739540\n H 2.932717 0.404847 2.508428\n H 4.347117 0.132303 1.461043\n H 2.809495 -0.693319 1.112187\n H 2.818102 0.278624 -1.033304\n H 2.670516 3.334736 -0.963601\n H 1.292116 2.238454 -1.143187\n H 2.529517 2.328544 -2.416605\n H 5.060455 2.327530 -0.523701\n H 4.908127 -0.434527 -1.817167\n H 7.228375 1.568384 -1.360473\n H 7.052068 0.569377 -2.811923\n H 7.398162 -0.193040 -1.270115"
  },
  {
    "path": "test/qm7/4167.xyz",
    "content": "21\ncharge = 0\n C 2.812393 1.618768 -1.831149\n O 3.905796 0.789651 -2.103515\n C 3.671593 -0.588380 -1.881618\n C 2.770980 -1.188875 -2.949086\n C 5.032954 -1.279167 -1.776738\n C 5.870980 -1.128721 -3.040046\n C 5.797421 -0.780581 -0.557814\n H 3.158469 2.649997 -1.913277\n H 2.428262 1.456101 -0.813822\n H 1.986483 1.474841 -2.539402\n H 3.172116 -0.700543 -0.903962\n H 3.184897 -1.025446 -3.945974\n H 1.771644 -0.750023 -2.922218\n H 2.660191 -2.264521 -2.791252\n H 4.815982 -2.345140 -1.631198\n H 6.068050 -0.074579 -3.246419\n H 5.379942 -1.559140 -3.915309\n H 6.831889 -1.635000 -2.919571\n H 6.021271 0.283903 -0.654690\n H 6.742693 -1.316937 -0.443756\n H 5.219883 -0.921120 0.360324"
  },
  {
    "path": "test/qm7/4168.xyz",
    "content": "19\ncharge = 0\n C 4.578392 2.565155 0.293868\n O 3.665550 2.368831 -0.753102\n C 3.897169 1.184950 -1.494804\n C 2.672173 0.971543 -2.361877\n C 5.176835 1.267151 -2.298420\n C 5.307713 2.416465 -3.246432\n C 6.126418 0.349826 -2.148017\n H 4.279485 3.475021 0.815132\n H 5.607382 2.681320 -0.068625\n H 4.558570 1.726146 1.003549\n H 3.994338 0.339494 -0.795759\n H 2.514726 1.824839 -3.024010\n H 1.787423 0.864545 -1.732100\n H 2.785481 0.071686 -2.969151\n H 5.119785 3.363122 -2.732714\n H 4.573855 2.348407 -4.055148\n H 6.302110 2.448576 -3.692811\n H 6.013071 -0.468217 -1.443829\n H 7.043925 0.378241 -2.726452"
  },
  {
    "path": "test/qm7/4169.xyz",
    "content": "17\ncharge = 0\n C 2.391789 -0.389979 -0.935722\n O 2.165946 0.165075 0.333202\n C 2.752905 1.437638 0.507367\n C 2.264936 1.977647 1.838472\n C 4.217935 1.390958 0.444629\n C 5.419564 1.358317 0.399474\n C 6.868758 1.315469 0.350891\n H 1.867836 -1.345384 -0.965290\n H 3.459508 -0.558587 -1.119620\n H 1.997370 0.257520 -1.731722\n H 2.403387 2.102354 -0.300490\n H 2.594256 1.323950 2.647194\n H 1.174632 2.019404 1.838740\n H 2.662985 2.978217 2.011475\n H 7.243118 1.665186 -0.614429\n H 7.232522 0.296360 0.504064\n H 7.304614 1.945696 1.130097"
  },
  {
    "path": "test/qm7/4170.xyz",
    "content": "19\ncharge = 0\n C 2.660683 -0.510711 -1.157367\n O 2.479804 -0.064732 0.157657\n C 2.821248 1.291678 0.372211\n C 2.164758 1.711166 1.668077\n C 4.339608 1.510887 0.381981\n C 5.052747 0.741531 1.443152\n C 5.883851 1.264576 2.333998\n H 2.248962 -1.518911 -1.216192\n H 3.717829 -0.552574 -1.450218\n H 2.128623 0.129967 -1.874965\n H 2.405106 1.891606 -0.453435\n H 2.540212 1.110889 2.498996\n H 1.083905 1.577016 1.604116\n H 2.376445 2.760843 1.883426\n H 4.537722 2.581471 0.493664\n H 4.736357 1.225873 -0.599982\n H 4.857886 -0.328524 1.463139\n H 6.101382 2.328605 2.351977\n H 6.381082 0.650054 3.075766"
  },
  {
    "path": "test/qm7/4171.xyz",
    "content": "17\ncharge = 0\n C 1.673634 0.061942 1.188363\n O 2.924717 0.680126 1.059499\n C 2.929442 1.822923 0.230116\n C 2.229898 3.009348 0.865199\n C 4.405745 2.103624 -0.050042\n C 4.619045 3.168154 -1.012980\n C 4.783436 4.044698 -1.816901\n H 1.829888 -0.868665 1.734663\n H 1.239969 -0.173613 0.206343\n H 0.956917 0.676079 1.747028\n H 2.436611 1.576864 -0.723713\n H 2.681324 3.235732 1.834770\n H 1.166211 2.816714 1.014739\n H 2.323700 3.887356 0.223525\n H 4.865483 1.179905 -0.413256\n H 4.899596 2.351236 0.895954\n H 4.937095 4.821068 -2.528306"
  },
  {
    "path": "test/qm7/4172.xyz",
    "content": "13\ncharge = 0\n C 2.412025 -1.243936 -0.250905\n O 2.249401 0.143423 -0.074173\n C 2.832132 0.898988 -1.109927\n C 2.406749 2.290179 -0.973407\n C 2.054569 3.432172 -0.892032\n C 4.298817 0.797810 -1.131066\n C 5.492768 0.690012 -1.156112\n H 1.893868 -1.726200 0.576760\n H 3.468771 -1.533390 -0.233729\n H 1.966754 -1.579168 -1.197494\n H 2.463581 0.529167 -2.082777\n H 1.743019 4.446643 -0.809146\n H 6.554046 0.606431 -1.172311"
  },
  {
    "path": "test/qm7/4173.xyz",
    "content": "19\ncharge = 0\n C 0.997305 -1.251412 -1.588669\n O 2.394772 -1.244813 -1.525238\n C 2.949471 -0.093938 -2.122118\n C 4.423209 -0.110123 -1.921426\n C 5.377005 0.066799 -2.835791\n C 5.136269 0.306773 -4.293406\n C 6.821947 0.046504 -2.442354\n H 0.648947 -2.163363 -1.102952\n H 0.637375 -1.243858 -2.627779\n H 0.563958 -0.384019 -1.069656\n H 2.517455 0.803744 -1.645882\n H 2.676366 -0.051179 -3.185187\n H 4.725124 -0.280149 -0.890226\n H 4.089253 0.220769 -4.579878\n H 5.714151 -0.403300 -4.893868\n H 5.481339 1.306496 -4.578891\n H 6.948555 -0.128078 -1.373245\n H 7.310044 0.993845 -2.696475\n H 7.361064 -0.736626 -2.986437"
  },
  {
    "path": "test/qm7/4174.xyz",
    "content": "17\ncharge = 0\n C 1.037546 2.785181 -0.256371\n O 2.409246 2.565342 -0.431618\n C 3.006738 1.991994 0.706037\n C 4.434506 1.697821 0.418821\n C 5.450112 2.068364 1.199646\n C 6.836322 1.742061 0.939174\n C 7.850869 2.104881 1.723344\n H 0.653345 3.218749 -1.179846\n H 0.841115 3.481522 0.571208\n H 0.500861 1.847553 -0.052285\n H 2.477162 1.058091 0.964870\n H 2.919184 2.664127 1.573444\n H 4.628045 1.126696 -0.486682\n H 5.246161 2.651972 2.096256\n H 7.036408 1.165206 0.038734\n H 7.685471 2.679543 2.629139\n H 8.874230 1.841018 1.486718"
  },
  {
    "path": "test/qm7/4175.xyz",
    "content": "15\ncharge = 0\n C 1.767402 0.369818 -0.620287\n O 3.072740 0.230659 -0.130360\n C 3.106888 -0.404919 1.122115\n C 4.505703 -0.424940 1.622955\n C 5.107442 -1.522163 2.084381\n C 6.422046 -1.549672 2.611906\n C 7.535255 -1.609177 3.064950\n H 1.831210 0.876184 -1.583319\n H 1.143959 0.969423 0.058030\n H 1.282785 -0.606153 -0.763206\n H 2.705721 -1.427920 1.055324\n H 2.469140 0.147852 1.834292\n H 5.034241 0.523777 1.617402\n H 4.575301 -2.471224 2.070202\n H 8.521567 -1.651545 3.462216"
  },
  {
    "path": "test/qm7/4176.xyz",
    "content": "17\ncharge = 0\n C 1.780462 -2.516963 1.153124\n O 3.137958 -2.370484 0.843682\n C 3.559613 -1.031752 0.944103\n C 5.019771 -0.914358 0.620831\n C 5.415218 -0.202580 -0.437682\n C 6.002531 -1.539729 1.499498\n C 5.734736 -2.272828 2.577897\n H 1.531927 -3.573532 1.051426\n H 1.145170 -1.934712 0.470436\n H 1.562106 -2.196500 2.182171\n H 3.375875 -0.658747 1.965615\n H 2.980374 -0.399326 0.256191\n H 4.702177 0.274750 -1.099793\n H 6.467321 -0.077422 -0.669986\n H 7.040852 -1.367490 1.224953\n H 4.719158 -2.500609 2.878075\n H 6.533750 -2.685409 3.182081"
  },
  {
    "path": "test/qm7/4177.xyz",
    "content": "15\ncharge = 0\n C 0.970023 0.271232 0.017439\n O 2.366268 0.306146 -0.100047\n C 2.973766 0.941069 0.983258\n C 4.467792 0.960201 0.821851\n C 5.093432 0.431280 -0.229417\n C 5.172264 1.591448 1.886219\n C 5.723076 2.133992 2.808046\n H 0.580490 -0.237614 -0.864087\n H 0.544213 1.282933 0.062584\n H 0.654959 -0.278456 0.914916\n H 2.723961 0.430692 1.927805\n H 2.612851 1.977787 1.083247\n H 4.526397 -0.041117 -1.020223\n H 6.172281 0.465800 -0.307521\n H 6.226748 2.610727 3.615329"
  },
  {
    "path": "test/qm7/4178.xyz",
    "content": "19\ncharge = 0\n C 2.154540 -0.610119 1.041475\n O 3.525116 -0.376263 1.194858\n C 3.910822 0.885315 0.698661\n C 5.396080 1.045074 0.805325\n C 6.193319 -0.004880 0.100450\n C 5.896736 2.083325 1.475444\n C 7.327706 2.454891 1.661492\n H 1.941474 -1.602533 1.439901\n H 1.854597 -0.579014 -0.016099\n H 1.553052 0.128748 1.590364\n H 3.399392 1.686502 1.251683\n H 3.602152 0.965624 -0.359053\n H 5.946418 -0.020901 -0.966966\n H 5.941706 -0.992863 0.494109\n H 7.267928 0.141241 0.197127\n H 5.182096 2.754334 1.949561\n H 8.015080 1.770229 1.165573\n H 7.585308 2.476822 2.725425\n H 7.519377 3.461369 1.275268"
  },
  {
    "path": "test/qm7/4179.xyz",
    "content": "21\ncharge = 0\n C 1.896646 -0.532333 2.458181\n O 3.289257 -0.562314 2.330874\n C 3.704098 -0.975432 1.054982\n C 5.225649 -0.991134 0.963726\n C 5.599930 -1.447173 -0.443548\n C 5.773039 0.411457 1.214814\n C 5.795071 -1.965958 1.991062\n H 1.663664 -0.203888 3.471471\n H 1.454348 -1.525580 2.295412\n H 1.440356 0.167355 1.743414\n H 3.295337 -0.295316 0.289088\n H 3.310987 -1.983303 0.840722\n H 5.201678 -0.767102 -1.202165\n H 5.217020 -2.450313 -0.652560\n H 6.686403 -1.475191 -0.559686\n H 5.387337 1.120768 0.476405\n H 6.864236 0.415623 1.145249\n H 5.491192 0.769482 2.206349\n H 5.425536 -2.980715 1.815438\n H 5.513657 -1.674717 3.004346\n H 6.886562 -1.991917 1.931544"
  },
  {
    "path": "test/qm7/4180.xyz",
    "content": "19\ncharge = 0\n C 1.492139 -2.029121 1.709520\n O 2.874824 -1.881654 1.555783\n C 3.236427 -1.531713 0.245114\n C 4.751163 -1.404686 0.144086\n C 5.276544 -0.314475 1.075541\n C 5.423096 -2.716264 0.412990\n C 6.195157 -3.362229 -0.449371\n H 1.300660 -2.293830 2.749832\n H 1.095870 -2.823804 1.061664\n H 0.958377 -1.096756 1.476062\n H 2.766659 -0.573506 -0.031881\n H 2.877819 -2.294832 -0.462649\n H 4.965119 -1.118339 -0.892780\n H 5.078446 -0.568615 2.118402\n H 4.791718 0.642955 0.865388\n H 6.353715 -0.187688 0.952440\n H 5.246545 -3.139907 1.399242\n H 6.391582 -2.966742 -1.441918\n H 6.661141 -4.308193 -0.197966"
  },
  {
    "path": "test/qm7/4181.xyz",
    "content": "17\ncharge = 0\n C 0.993881 0.224673 0.328307\n O 2.370380 0.023787 0.164209\n C 2.830859 -1.111794 0.844284\n C 4.334521 -1.237540 0.617972\n C 5.098144 -0.038135 1.177444\n C 4.810291 -2.490542 1.188953\n C 5.194145 -3.517071 1.679794\n H 0.722590 1.118618 -0.233527\n H 0.731293 0.374253 1.384788\n H 0.413679 -0.626401 -0.054655\n H 2.322395 -2.014911 0.476867\n H 2.624573 -1.029843 1.923025\n H 4.490574 -1.277595 -0.467128\n H 4.972938 0.021629 2.261060\n H 4.720545 0.881732 0.730511\n H 6.164106 -0.125390 0.963323\n H 5.540485 -4.427569 2.108271"
  },
  {
    "path": "test/qm7/4182.xyz",
    "content": "15\ncharge = 0\n C 1.103953 -0.062395 -0.144630\n O 2.486895 0.030837 -0.354955\n C 2.980558 1.296463 0.002871\n C 4.411611 1.370105 -0.222869\n C 5.600301 1.448104 -0.404435\n C 6.997227 1.568925 -0.607534\n C 7.779087 0.600915 -1.084840\n H 0.797579 -1.064573 -0.442934\n H 0.552263 0.673151 -0.746946\n H 0.843929 0.090075 0.912400\n H 2.767229 1.505971 1.064080\n H 2.477790 2.084264 -0.582079\n H 7.432621 2.530562 -0.346383\n H 7.378349 -0.368654 -1.354860\n H 8.841826 0.762690 -1.214796"
  },
  {
    "path": "test/qm7/4183.xyz",
    "content": "13\ncharge = 0\n C 0.900576 -0.010466 -0.019923\n O 2.303854 -0.011130 -0.011206\n C 2.821178 -1.311662 -0.107655\n C 4.270680 -1.284541 -0.096431\n C 5.477445 -1.293884 -0.089326\n C 6.840474 -1.301124 -0.081295\n C 8.045797 -1.307902 -0.074946\n H 0.578366 1.027243 0.057762\n H 0.491096 -0.576100 0.828472\n H 0.502203 -0.439535 -0.949754\n H 2.477187 -1.799269 -1.034705\n H 2.466066 -1.934540 0.729848\n H 9.109978 -1.313081 -0.069529"
  },
  {
    "path": "test/qm7/4184.xyz",
    "content": "19\ncharge = 0\n C 1.066257 0.522699 2.516160\n O 2.459493 0.405723 2.468658\n C 2.996910 0.866853 1.255207\n C 4.508312 0.744340 1.301511\n C 5.140047 1.611366 2.340084\n C 6.054399 2.542578 2.095441\n C 6.689178 3.413455 3.125188\n H 0.734427 0.141562 3.482453\n H 0.583917 -0.061969 1.719597\n H 0.744629 1.569202 2.417311\n H 2.706673 1.916045 1.087656\n H 2.596057 0.274433 0.417358\n H 4.907410 0.992218 0.313124\n H 4.750061 -0.307994 1.493822\n H 4.803754 1.452322 3.362819\n H 6.382122 2.693355 1.066681\n H 6.301301 3.197761 4.122686\n H 6.512442 4.472773 2.912138\n H 7.775302 3.276189 3.144916"
  },
  {
    "path": "test/qm7/4185.xyz",
    "content": "21\ncharge = 0\n C 1.748529 0.214920 -0.842980\n O 3.025013 0.291849 -0.276445\n C 2.985968 0.404577 1.123846\n C 4.403152 0.460218 1.647757\n C 4.515641 0.734482 3.145264\n C 3.876035 -0.361802 3.988884\n C 5.974922 0.923930 3.536073\n H 1.869812 0.131158 -1.923475\n H 1.152127 1.111904 -0.621606\n H 1.195625 -0.663035 -0.478813\n H 2.437866 -0.449883 1.549136\n H 2.437370 1.316889 1.413361\n H 4.931065 1.244396 1.095081\n H 4.908133 -0.483052 1.408189\n H 3.987040 1.674584 3.354623\n H 4.345197 -1.329690 3.783543\n H 2.806099 -0.462501 3.794746\n H 3.998420 -0.154936 5.055269\n H 6.548041 0.010828 3.345834\n H 6.073045 1.161275 4.598531\n H 6.439390 1.732189 2.965472"
  },
  {
    "path": "test/qm7/4186.xyz",
    "content": "19\ncharge = 0\n C 1.897921 0.433878 -0.134893\n O 3.106230 -0.117884 0.305924\n C 2.947084 -1.412224 0.826058\n C 4.307313 -1.925639 1.262034\n C 4.263024 -3.305434 1.854206\n C 3.592407 -3.450381 3.185659\n C 4.806309 -4.344591 1.227463\n H 2.111687 1.430139 -0.523036\n H 1.169906 0.520544 0.684454\n H 1.445463 -0.169633 -0.934535\n H 2.519735 -2.081650 0.063119\n H 2.243642 -1.391233 1.672743\n H 4.714031 -1.218711 1.994764\n H 4.972733 -1.911146 0.395754\n H 2.536633 -3.166462 3.138277\n H 4.059160 -2.793390 3.927291\n H 3.649160 -4.476343 3.551223\n H 5.300375 -4.231359 0.268493\n H 4.780175 -5.341349 1.654701"
  },
  {
    "path": "test/qm7/4187.xyz",
    "content": "17\ncharge = 0\n C 1.050239 0.303507 -0.076597\n O 2.441516 0.146262 -0.082678\n C 2.831720 -1.165869 -0.386148\n C 4.350115 -1.223954 -0.365090\n C 4.853397 -2.553015 -0.670098\n C 5.249471 -3.659492 -0.924531\n C 5.738355 -4.991224 -1.230541\n H 0.837290 1.344956 0.165515\n H 0.574116 -0.341153 0.675597\n H 0.612968 0.069732 -1.057523\n H 2.457707 -1.462998 -1.377221\n H 2.418092 -1.873687 0.347549\n H 4.700064 -0.904592 0.621818\n H 4.739301 -0.497802 -1.085976\n H 6.418534 -5.348384 -0.453114\n H 6.278805 -5.003481 -2.180455\n H 4.913401 -5.704206 -1.306009"
  },
  {
    "path": "test/qm7/4188.xyz",
    "content": "19\ncharge = 0\n C 1.204649 0.022532 0.313279\n O 2.567589 0.337795 0.342856\n C 2.927164 1.264360 -0.647934\n C 4.406563 1.552564 -0.544685\n C 4.877644 2.546503 -1.601787\n C 6.348625 2.792457 -1.543409\n C 6.920168 3.971967 -1.346219\n H 1.014296 -0.697889 1.109298\n H 0.913427 -0.425057 -0.647842\n H 0.579914 0.911435 0.481731\n H 2.346504 2.193771 -0.525709\n H 2.685141 0.864112 -1.646641\n H 4.955147 0.610311 -0.644929\n H 4.626769 1.939517 0.454519\n H 4.343942 3.496392 -1.491667\n H 4.620080 2.154615 -2.594847\n H 6.981888 1.914592 -1.666159\n H 6.328609 4.873207 -1.215068\n H 7.997781 4.082245 -1.309889"
  },
  {
    "path": "test/qm7/4189.xyz",
    "content": "17\ncharge = 0\n C 1.102016 -0.493124 -0.343454\n O 2.493179 -0.467414 -0.191576\n C 3.062246 -1.749494 -0.242079\n C 4.554460 -1.624973 -0.040453\n C 5.275332 -2.972295 -0.103580\n C 4.893084 -3.892352 0.956466\n C 4.577111 -4.641950 1.839705\n H 0.744322 0.535406 -0.288467\n H 0.619562 -1.080579 0.450399\n H 0.808900 -0.919653 -1.313472\n H 2.847822 -2.222039 -1.215557\n H 2.625137 -2.394668 0.534740\n H 4.745371 -1.147392 0.923971\n H 4.962923 -0.968851 -0.814017\n H 6.355722 -2.806227 -0.049847\n H 5.087569 -3.449096 -1.072582\n H 4.300025 -5.309200 2.621024"
  },
  {
    "path": "test/qm7/4190.xyz",
    "content": "19\ncharge = 0\n C 0.907994 0.086022 -1.139779\n O 2.141822 0.060027 -1.811841\n C 3.047451 -0.868406 -1.247939\n C 4.370965 -0.848531 -1.983012\n C 4.413563 -1.501214 -3.364022\n C 3.743043 -0.739671 -4.497523\n O 2.339132 -0.744204 -4.447389\n H 0.277856 0.823955 -1.636019\n H 1.039056 0.375477 -0.089346\n H 0.411680 -0.892330 -1.174955\n H 2.607320 -1.877033 -1.273679\n H 3.207914 -0.604566 -0.192793\n H 5.085941 -1.367952 -1.336134\n H 4.716198 0.190013 -2.046842\n H 3.978255 -2.506214 -3.313474\n H 5.466960 -1.632171 -3.637551\n H 4.015317 -1.208955 -5.447009\n H 4.136201 0.289514 -4.524473\n H 2.085220 -0.342673 -3.602031"
  },
  {
    "path": "test/qm7/4191.xyz",
    "content": "17\ncharge = 0\n C 4.202104 -1.121120 -0.284300\n O 3.077545 -0.306489 -0.059282\n C 3.308725 0.901096 0.492478\n C 4.473886 1.426173 0.865394\n C 4.583664 2.795784 1.450710\n C 5.558085 3.692025 0.698242\n O 6.880745 3.193311 0.703709\n H 3.834349 -2.040527 -0.736969\n H 4.714806 -1.355432 0.655423\n H 4.911951 -0.635793 -0.963338\n H 2.374918 1.442975 0.611649\n H 5.400193 0.878247 0.735490\n H 4.914183 2.739649 2.498484\n H 3.601225 3.280461 1.466965\n H 5.522930 4.708794 1.113790\n H 5.269609 3.753692 -0.353743\n H 7.198290 3.197143 1.610487"
  },
  {
    "path": "test/qm7/4192.xyz",
    "content": "17\ncharge = 0\n C 4.102054 -1.947314 -0.818759\n O 4.409849 -0.797243 -0.065402\n C 4.443050 0.356310 -0.771556\n C 4.561785 1.554159 -0.202345\n C 4.664912 1.742942 1.276284\n C 4.599542 2.771561 -1.069742\n O 5.840316 3.462372 -1.040133\n H 4.158352 -2.796787 -0.139594\n H 4.821045 -2.093115 -1.632913\n H 3.091310 -1.890597 -1.238160\n H 4.376516 0.249067 -1.853048\n H 5.663166 2.089310 1.567464\n H 4.475229 0.812867 1.811015\n H 3.947314 2.494494 1.624109\n H 3.786588 3.456503 -0.783353\n H 4.440633 2.496474 -2.114481\n H 5.972220 3.808097 -0.154188"
  },
  {
    "path": "test/qm7/4193.xyz",
    "content": "15\ncharge = 0\n C 1.183024 0.059794 -0.117816\n O 2.596844 0.012287 -0.053322\n C 3.229068 1.157736 -0.308470\n C 4.565713 1.284496 -0.288689\n C 5.524413 0.185727 0.015482\n C 5.074704 2.613491 -0.593334\n O 6.246381 2.911143 -0.621479\n H 0.825823 -0.941998 0.111964\n H 0.846795 0.342672 -1.119826\n H 0.781751 0.764229 0.616921\n H 2.598493 2.015746 -0.541508\n H 5.006060 -0.749183 0.223722\n H 6.144288 0.449933 0.875886\n H 6.208696 0.035740 -0.823330\n H 4.293038 3.376367 -0.808900"
  },
  {
    "path": "test/qm7/4194.xyz",
    "content": "17\ncharge = 0\n C 4.363733 1.074026 -0.965186\n O 3.213181 0.565633 -0.332619\n C 3.299988 0.327056 0.988567\n C 4.347987 0.523128 1.788061\n C 4.371238 0.212900 3.254011\n C 3.082716 -0.352146 3.821472\n O 5.473438 -0.640670 3.552035\n H 4.108896 1.199101 -2.016105\n H 5.205089 0.378720 -0.872085\n H 4.652766 2.041379 -0.540200\n H 2.357185 -0.061376 1.356935\n H 5.279017 0.917615 1.395316\n H 4.608079 1.135339 3.797429\n H 2.805488 -1.285490 3.322422\n H 2.253792 0.352562 3.720422\n H 3.224423 -0.566550 4.881412\n H 5.401695 -1.408318 2.976312"
  },
  {
    "path": "test/qm7/4195.xyz",
    "content": "15\ncharge = 0\n C 4.322251 0.393328 -0.970080\n O 3.148969 0.252546 -0.191808\n C 3.212128 -0.544311 0.871899\n C 4.266195 -1.246659 1.311783\n C 4.225123 -2.098341 2.502776\n C 2.943607 -2.210225 3.295562\n O 5.217271 -2.708545 2.847134\n H 4.069825 1.074234 -1.780020\n H 4.634287 -0.571315 -1.380644\n H 5.136586 0.813647 -0.372872\n H 2.254658 -0.567819 1.381450\n H 5.223399 -1.225568 0.805685\n H 2.132138 -2.604085 2.678144\n H 2.628920 -1.234422 3.674500\n H 3.114053 -2.882175 4.134290"
  },
  {
    "path": "test/qm7/4196.xyz",
    "content": "15\ncharge = 0\n C 5.132392 -0.646160 0.015128\n O 3.745917 -0.533590 0.240893\n C 3.357871 0.271169 1.241490\n C 4.120046 1.004171 2.053935\n C 3.542444 1.845415 3.149270\n C 3.898599 1.268644 4.496780\n O 4.555260 1.827764 5.330247\n H 5.255228 -1.337930 -0.815994\n H 5.643749 -1.040279 0.899987\n H 5.568002 0.323768 -0.247800\n H 2.274853 0.275181 1.325006\n H 5.200147 0.997940 1.960164\n H 2.448660 1.854567 3.071438\n H 3.902565 2.876670 3.111672\n H 3.519268 0.236360 4.666564"
  },
  {
    "path": "test/qm7/4197.xyz",
    "content": "17\ncharge = 0\n C 1.366328 0.078306 0.147891\n O 2.736395 0.091846 0.471062\n C 3.119802 0.841509 1.526953\n C 2.304977 1.575097 2.292237\n C 4.605418 0.811495 1.685807\n C 5.284892 1.746152 0.687480\n O 4.953696 3.095741 0.908702\n H 1.259693 -0.574124 -0.717011\n H 1.010244 1.082755 -0.104691\n H 0.769319 -0.313885 0.977968\n H 1.235233 1.624264 2.145162\n H 2.722041 2.123505 3.125298\n H 4.962998 -0.210003 1.526127\n H 4.871612 1.117986 2.698945\n H 5.029616 1.436157 -0.335012\n H 6.369056 1.671732 0.797311\n H 3.995079 3.146967 1.001590"
  },
  {
    "path": "test/qm7/4198.xyz",
    "content": "17\ncharge = 0\n C 1.163249 -0.029493 0.157295\n O 2.542254 0.091297 -0.094211\n C 2.911951 0.739268 -1.221119\n C 2.087800 1.255349 -2.130925\n C 4.420303 0.804142 -1.304321\n C 5.046122 -0.579814 -1.227564\n O 4.864094 1.508072 -2.438897\n H 1.066614 -0.555198 1.105889\n H 0.666957 -0.604758 -0.631574\n H 0.689067 0.954777 0.232922\n H 1.012054 1.191393 -2.052583\n H 2.503121 1.795406 -2.968362\n H 4.764276 1.394843 -0.447615\n H 4.749213 -1.096844 -0.315155\n H 4.726475 -1.187733 -2.080309\n H 6.133408 -0.491153 -1.250036\n H 4.683331 0.965347 -3.212614"
  },
  {
    "path": "test/qm7/4199.xyz",
    "content": "15\ncharge = 0\n C 1.724293 -0.130507 0.721378\n O 3.078745 -0.452487 0.513822\n C 3.335416 -1.520780 -0.271068\n C 2.441031 -2.305319 -0.872083\n C 4.809798 -1.775798 -0.426354\n C 5.743728 -0.842399 0.287084\n O 5.205458 -2.697001 -1.098095\n H 1.708085 0.744522 1.368674\n H 1.194652 -0.956929 1.207582\n H 1.227208 0.104223 -0.226090\n H 1.372797 -2.164412 -0.792085\n H 2.817063 -3.123860 -1.469414\n H 5.544990 -0.855052 1.361521\n H 5.578339 0.185749 -0.044004\n H 6.769796 -1.144250 0.087913"
  },
  {
    "path": "test/qm7/4200.xyz",
    "content": "15\ncharge = 0\n C 1.181079 -0.383037 -0.664498\n O 2.555698 -0.482006 -0.372078\n C 3.104493 -1.717024 -0.385639\n C 2.469471 -2.853029 -0.672866\n C 4.545994 -1.644896 0.006080\n C 4.725599 -1.343242 1.474913\n O 5.577886 -1.839167 2.156692\n H 0.925026 0.672278 -0.590478\n H 0.584258 -0.957859 0.051214\n H 0.968610 -0.741003 -1.677180\n H 1.424297 -2.893446 -0.943952\n H 3.015525 -3.784941 -0.641231\n H 5.017197 -0.820936 -0.545662\n H 5.076365 -2.566041 -0.231197\n H 4.008593 -0.608851 1.897192"
  },
  {
    "path": "test/qm7/4201.xyz",
    "content": "15\ncharge = 0\n C 0.851688 1.037062 0.446436\n O 2.263480 0.901832 0.461420\n C 3.093276 1.942494 0.705289\n C 2.611745 3.305609 0.973955\n O 1.460656 3.670111 1.012204\n C 4.412891 1.669952 0.690821\n C 5.577903 2.565903 0.914833\n H 0.480977 0.036025 0.225981\n H 0.515589 1.729557 -0.326043\n H 0.462450 1.366757 1.410328\n H 3.427043 4.028586 1.151427\n H 4.658595 0.630732 0.482025\n H 5.321059 3.602264 1.122633\n H 6.234466 2.553697 0.038421\n H 6.179671 2.196517 1.751939"
  },
  {
    "path": "test/qm7/4202.xyz",
    "content": "15\ncharge = 0\n C 4.591328 1.593391 1.163970\n O 4.254509 2.366077 0.037345\n C 3.756631 1.601276 -1.020069\n C 3.147306 2.480907 -2.067958\n C 3.186666 3.804435 -2.046883\n C 4.882678 0.830549 -1.703959\n O 4.743604 -0.216917 -2.266575\n H 4.968949 2.278244 1.922456\n H 5.369282 0.851788 0.939990\n H 3.713865 1.066712 1.560470\n H 3.011176 0.868325 -0.674221\n H 2.679672 1.944880 -2.888635\n H 3.656249 4.338399 -1.230075\n H 2.735003 4.385884 -2.841604\n H 5.860303 1.360060 -1.662862"
  },
  {
    "path": "test/qm7/4203.xyz",
    "content": "19\ncharge = 0\n C 1.933206 -1.325734 1.560730\n O 3.075188 -0.783436 2.161908\n C 3.230221 0.613523 1.981662\n C 2.233260 1.409740 2.806394\n C 4.659253 0.956404 2.353478\n C 5.688856 0.251709 1.501253\n O 6.966873 0.725356 1.885211\n H 2.000397 -2.410036 1.657900\n H 1.881140 -1.070191 0.492616\n H 1.004378 -0.993474 2.041024\n H 3.073611 0.843388 0.913337\n H 2.361743 1.187486 3.868628\n H 1.202179 1.183172 2.528800\n H 2.387165 2.480714 2.656479\n H 4.827650 0.703162 3.405054\n H 4.802447 2.036714 2.254883\n H 5.497338 0.466117 0.438750\n H 5.607086 -0.831442 1.643551\n H 7.632801 0.214027 1.421120"
  },
  {
    "path": "test/qm7/4204.xyz",
    "content": "17\ncharge = 0\n C 2.876422 -0.373765 0.617020\n O 2.239887 0.479759 -0.301878\n C 3.008729 1.165322 -1.182512\n C 2.124423 1.987215 -2.057587\n C 4.344777 1.082870 -1.235653\n C 5.231381 1.827664 -2.172495\n O 6.087771 2.739544 -1.497950\n H 2.084744 -0.823534 1.214219\n H 3.556016 0.180916 1.272857\n H 3.439458 -1.161534 0.105128\n H 1.484814 1.335983 -2.659186\n H 2.686749 2.634829 -2.725437\n H 1.466596 2.601385 -1.437858\n H 4.864609 0.446120 -0.528644\n H 4.653869 2.341649 -2.949235\n H 5.906192 1.136057 -2.685021\n H 5.539060 3.251689 -0.897548"
  },
  {
    "path": "test/qm7/4205.xyz",
    "content": "15\ncharge = 0\n C 2.836704 0.522868 0.042214\n O 2.306506 -0.580304 -0.667644\n C 3.154025 -1.431157 -1.255594\n C 2.401922 -2.522797 -1.950710\n C 4.498640 -1.304429 -1.215357\n C 5.390632 -2.241844 -1.861718\n O 6.598809 -2.153829 -1.843723\n H 1.979428 1.069222 0.429799\n H 3.418971 1.169659 -0.619755\n H 3.466913 0.187692 0.870506\n H 1.333530 -2.364587 -1.811919\n H 2.663901 -3.502197 -1.548096\n H 2.616324 -2.531999 -3.020245\n H 4.975980 -0.486487 -0.691764\n H 4.907435 -3.082811 -2.401315"
  },
  {
    "path": "test/qm7/4206.xyz",
    "content": "19\ncharge = 0\n C 1.509156 0.067936 0.066029\n O 2.820524 0.558006 -0.019309\n C 3.044383 1.719660 -0.826063\n C 2.553752 1.517456 -2.251811\n C 2.418422 2.951876 -0.190891\n C 4.566483 1.852362 -0.795065\n O 5.216416 0.700694 -1.265634\n H 1.526006 -0.741731 0.796549\n H 1.150721 -0.334820 -0.888210\n H 0.800886 0.828805 0.414558\n H 1.468604 1.403954 -2.293626\n H 3.022758 0.638576 -2.696412\n H 2.816402 2.386412 -2.859009\n H 1.327590 2.914564 -0.223047\n H 2.728214 3.852239 -0.726959\n H 2.731942 3.044583 0.851070\n H 4.868911 2.082864 0.236603\n H 4.876195 2.683014 -1.433791\n H 4.824415 -0.035841 -0.783183"
  },
  {
    "path": "test/qm7/4207.xyz",
    "content": "17\ncharge = 0\n C 2.706924 -0.831395 -0.811667\n O 2.432670 0.045490 0.254167\n C 2.969114 -0.331793 1.511716\n C 2.498183 0.743708 2.482591\n C 2.543831 -1.715056 1.966123\n C 4.486735 -0.204601 1.434970\n O 5.273554 -0.901790 2.009896\n H 2.424733 -0.310617 -1.726774\n H 2.127291 -1.758505 -0.743204\n H 3.771961 -1.092211 -0.874519\n H 1.406816 0.743943 2.509820\n H 2.830449 1.730531 2.153275\n H 2.881522 0.554086 3.486124\n H 1.454467 -1.771771 2.011703\n H 2.952411 -1.918922 2.955908\n H 2.913414 -2.494959 1.298991\n H 4.817335 0.647642 0.798798"
  },
  {
    "path": "test/qm7/4208.xyz",
    "content": "19\ncharge = 0\n C 3.063717 2.053776 0.193326\n O 3.882146 1.731278 -0.898550\n C 3.319384 0.791970 -1.800479\n C 2.241891 1.403465 -2.674845\n C 4.493155 0.207482 -2.583447\n C 5.199772 1.213815 -3.475485\n O 5.398237 -0.393799 -1.680320\n H 3.647196 2.689516 0.860109\n H 2.754653 1.153034 0.740940\n H 2.164354 2.603034 -0.110018\n H 2.890622 -0.035533 -1.214070\n H 2.614942 2.293312 -3.185009\n H 1.365663 1.687536 -2.089135\n H 1.911909 0.683710 -3.428211\n H 4.101482 -0.609745 -3.198388\n H 5.544642 2.070300 -2.891747\n H 4.547498 1.580332 -4.271547\n H 6.066048 0.737258 -3.936615\n H 5.558788 0.263540 -0.993418"
  },
  {
    "path": "test/qm7/4209.xyz",
    "content": "17\ncharge = 0\n C 3.315530 -1.660225 -0.390852\n O 3.089754 -1.536306 0.989719\n C 3.194273 -0.212968 1.455076\n C 2.476009 -0.122826 2.788936\n C 4.642889 0.244125 1.636793\n C 5.661204 -0.805225 1.981779\n O 4.919682 1.414110 1.544187\n H 3.209258 -2.715065 -0.644068\n H 4.321537 -1.328434 -0.681873\n H 2.584288 -1.078736 -0.967264\n H 2.732720 0.484336 0.742082\n H 2.918036 -0.811696 3.512297\n H 1.427048 -0.393013 2.659000\n H 2.536985 0.892233 3.183476\n H 5.839534 -1.448625 1.116090\n H 5.293564 -1.457959 2.776651\n H 6.592579 -0.325244 2.276463"
  },
  {
    "path": "test/qm7/4210.xyz",
    "content": "17\ncharge = 0\n C 1.252413 0.304769 -0.363108\n O 2.598681 -0.009670 -0.600075\n C 2.943811 -1.354164 -0.331106\n C 2.449330 -2.304025 -1.407594\n C 4.461243 -1.391756 -0.211253\n C 4.977076 -0.639150 0.980579\n O 5.850374 -1.038857 1.702759\n H 1.142984 1.379624 -0.508597\n H 0.958131 0.054754 0.665445\n H 0.574126 -0.209640 -1.054377\n H 2.497864 -1.646329 0.634455\n H 2.887514 -2.040826 -2.373366\n H 1.362357 -2.271834 -1.501572\n H 2.729749 -3.331894 -1.167326\n H 4.874762 -0.916890 -1.110516\n H 4.833919 -2.416612 -0.166626\n H 4.492776 0.342000 1.164279"
  },
  {
    "path": "test/qm7/4211.xyz",
    "content": "17\ncharge = 0\n C 0.817135 0.071703 2.082294\n O 2.206179 0.238140 2.017041\n C 2.861358 -0.919907 1.560761\n C 4.316648 -0.639275 1.431876\n C 5.277371 -1.397152 1.945233\n C 6.734731 -1.123295 1.785334\n O 7.392736 -0.995283 3.032146\n H 0.389505 1.010535 2.434519\n H 0.537666 -0.729993 2.780367\n H 0.392396 -0.166037 1.096532\n H 2.448874 -1.213399 0.579881\n H 2.691679 -1.761999 2.248882\n H 4.575949 0.246179 0.853772\n H 5.020030 -2.270457 2.542924\n H 6.881139 -0.231854 1.160236\n H 7.228778 -1.960567 1.283415\n H 6.937745 -0.312028 3.532389"
  },
  {
    "path": "test/qm7/4212.xyz",
    "content": "15\ncharge = 0\n C 1.197364 0.173491 0.041357\n O 2.593588 0.051974 -0.012539\n C 3.004997 -1.019752 -0.816489\n C 4.486500 -1.120692 -0.767965\n C 5.270549 -1.441417 -1.795756\n C 6.717809 -1.564644 -1.618792\n O 7.489203 -1.866413 -2.494052\n H 0.968364 1.021330 0.686326\n H 0.731279 -0.729916 0.458631\n H 0.769963 0.357111 -0.953742\n H 2.655908 -0.897314 -1.852556\n H 2.571275 -1.963570 -0.439670\n H 4.933928 -0.935969 0.207621\n H 4.878898 -1.622769 -2.792696\n H 7.076674 -1.351850 -0.587768"
  },
  {
    "path": "test/qm7/4213.xyz",
    "content": "17\ncharge = 0\n C 1.754445 -2.721438 -0.832130\n O 3.094265 -2.347964 -0.646377\n C 3.238305 -1.276132 0.264526\n C 4.689602 -1.006852 0.514231\n C 5.181999 0.223663 0.447270\n C 5.534794 -2.192794 0.888936\n O 5.772942 -3.062649 -0.196593\n H 1.737637 -3.546703 -1.543636\n H 1.162731 -1.889862 -1.236660\n H 1.296294 -3.050057 0.110376\n H 2.749962 -1.548912 1.215506\n H 2.736279 -0.378413 -0.121297\n H 4.565993 1.070871 0.163608\n H 6.221422 0.426362 0.681084\n H 5.051710 -2.732256 1.719906\n H 6.511238 -1.853849 1.240749\n H 4.918592 -3.213334 -0.618789"
  },
  {
    "path": "test/qm7/4214.xyz",
    "content": "15\ncharge = 0\n C 0.942106 -0.063891 -0.014624\n O 2.343134 -0.105942 0.025189\n C 2.923898 1.037699 -0.529212\n C 4.411671 0.950135 -0.467440\n C 5.088518 -0.075927 0.044649\n C 5.165201 2.087957 -1.016267\n O 4.657216 3.066995 -1.503116\n H 0.574114 -0.985922 0.435172\n H 0.570994 0.003224 -1.046277\n H 0.549226 0.791377 0.551677\n H 2.595496 1.946612 -0.000590\n H 2.615403 1.171781 -1.578151\n H 4.582829 -0.937462 0.461056\n H 6.173736 -0.063966 0.052508\n H 6.269268 1.984530 -0.951565"
  },
  {
    "path": "test/qm7/4215.xyz",
    "content": "19\ncharge = 0\n C 1.007662 -2.071503 1.504668\n O 2.406259 -1.967833 1.480174\n C 2.851836 -0.641623 1.293487\n C 4.367789 -0.583721 1.310412\n C 4.820186 0.852092 1.086342\n C 4.943937 -1.131301 2.612478\n O 4.814881 -2.523686 2.752440\n H 0.755484 -3.122720 1.643708\n H 0.568293 -1.721124 0.561360\n H 0.576246 -1.487030 2.328273\n H 2.447848 0.000011 2.094347\n H 2.466496 -0.254647 0.337751\n H 4.741991 -1.213587 0.494585\n H 4.509075 1.497913 1.913416\n H 4.400854 1.266652 0.166309\n H 5.907856 0.910057 1.012094\n H 4.475406 -0.599269 3.458466\n H 6.015158 -0.912713 2.653345\n H 3.907224 -2.740970 2.507044"
  },
  {
    "path": "test/qm7/4216.xyz",
    "content": "19\ncharge = 0\n C 2.594162 0.391270 3.472850\n O 3.790458 0.457904 2.747098\n C 3.766252 -0.319592 1.575483\n C 5.057907 -0.070290 0.806422\n C 4.992482 -0.761229 -0.541156\n C 6.266380 -0.540248 1.607169\n O 5.161433 1.321853 0.540632\n H 2.703204 1.030005 4.349767\n H 2.383057 -0.634358 3.804769\n H 1.742070 0.745182 2.876617\n H 2.911518 -0.026871 0.947655\n H 3.663316 -1.386938 1.823244\n H 5.901817 -0.549804 -1.106656\n H 4.140442 -0.395291 -1.117609\n H 4.903130 -1.843515 -0.424197\n H 7.181384 -0.297084 1.064012\n H 6.236444 -1.620485 1.773087\n H 6.297125 -0.047371 2.580722\n H 4.989409 1.771262 1.375682"
  },
  {
    "path": "test/qm7/4217.xyz",
    "content": "17\ncharge = 0\n C 1.821352 -3.142317 -0.471487\n O 3.152713 -2.728946 -0.323125\n C 3.285329 -1.645788 0.557205\n C 4.757845 -1.277052 0.691374\n C 4.952126 0.030995 1.432140\n C 5.521019 -2.415622 1.322275\n O 6.271226 -2.296348 2.253345\n H 1.812353 -3.976769 -1.172529\n H 1.192657 -2.334376 -0.870570\n H 1.393686 -3.474311 0.484401\n H 2.865701 -1.898199 1.544956\n H 2.726362 -0.774523 0.182344\n H 5.145667 -1.196821 -0.334688\n H 4.525490 -0.020812 2.436586\n H 4.474660 0.854228 0.896886\n H 6.012235 0.256825 1.545977\n H 5.342389 -3.407265 0.860021"
  },
  {
    "path": "test/qm7/4218.xyz",
    "content": "15\ncharge = 0\n C 0.932229 0.028244 0.113058\n O 2.334120 0.010879 0.123701\n C 2.835401 -1.300740 0.087083\n C 4.286842 -1.296079 0.101450\n C 5.489167 -1.305473 0.118401\n C 6.945192 -1.341883 0.118212\n O 7.520284 -1.234438 -1.166722\n H 0.620791 1.071917 0.142796\n H 0.514318 -0.493663 0.985508\n H 0.528473 -0.438491 -0.796546\n H 2.482138 -1.821814 -0.817556\n H 2.465122 -1.877621 0.950014\n H 7.276069 -2.258869 0.626209\n H 7.332062 -0.499008 0.696819\n H 7.069124 -1.853793 -1.746486"
  },
  {
    "path": "test/qm7/4219.xyz",
    "content": "13\ncharge = 0\n C 0.930726 -0.032805 0.186182\n O 2.334934 0.002486 0.186880\n C 2.820836 1.254583 -0.210743\n C 4.269502 1.268443 -0.203087\n C 5.473092 1.328836 -0.212221\n C 6.910663 1.329998 -0.200792\n O 7.591084 2.277996 -0.499199\n H 0.634123 -1.031571 0.503592\n H 0.523383 0.160095 -0.815634\n H 0.508853 0.704249 0.882997\n H 2.456818 2.050785 0.459195\n H 2.470870 1.510696 -1.224253\n H 7.361737 0.368629 0.111163"
  },
  {
    "path": "test/qm7/4220.xyz",
    "content": "19\ncharge = 0\n C 0.927378 1.854877 -0.840091\n O 2.310095 1.953991 -1.050997\n C 2.956308 0.697494 -1.038110\n C 4.436344 0.882870 -1.291008\n C 4.790129 1.593926 -2.598016\n C 4.176340 0.943537 -3.827907\n O 4.473283 2.970906 -2.537915\n H 0.514797 2.863434 -0.864070\n H 0.706628 1.402206 0.135687\n H 0.444573 1.251553 -1.620692\n H 2.506087 0.045961 -1.801774\n H 2.797947 0.211027 -0.064172\n H 4.900078 -0.109295 -1.280342\n H 4.875522 1.452485 -0.466542\n H 5.880325 1.556530 -2.700865\n H 3.085435 1.011492 -3.808010\n H 4.454668 -0.111755 -3.904847\n H 4.523514 1.457986 -4.725304\n H 3.584127 3.033174 -2.167426"
  },
  {
    "path": "test/qm7/4221.xyz",
    "content": "17\ncharge = 0\n C 1.808856 0.894984 0.188882\n O 3.130156 0.551677 0.501498\n C 3.203586 -0.408473 1.524576\n C 4.660017 -0.705650 1.782850\n C 4.882179 -1.729606 2.867918\n C 6.315031 -2.073745 3.177358\n O 3.962509 -2.244917 3.455985\n H 1.840861 1.638805 -0.607631\n H 1.287294 1.323794 1.056011\n H 1.237217 0.023651 -0.160155\n H 2.672768 -1.326506 1.235687\n H 2.721828 -0.038787 2.440683\n H 5.190786 0.214556 2.053484\n H 5.142341 -1.057158 0.863315\n H 6.812850 -2.458590 2.282897\n H 6.356092 -2.817775 3.970689\n H 6.861629 -1.176972 3.482350"
  },
  {
    "path": "test/qm7/4222.xyz",
    "content": "17\ncharge = 0\n C 1.134172 -1.416698 1.473096\n O 2.520679 -1.566509 1.351056\n C 2.963342 -1.424364 0.022217\n C 4.462248 -1.627960 -0.018553\n C 4.891646 -3.008972 0.441844\n C 4.633596 -4.114770 -0.535115\n O 4.183910 -3.973460 -1.640372\n H 0.877711 -1.548827 2.524692\n H 0.592642 -2.164813 0.877292\n H 0.806455 -0.418197 1.150797\n H 2.712609 -0.420213 -0.352309\n H 2.457686 -2.153092 -0.627014\n H 4.933230 -0.872815 0.616635\n H 4.805101 -1.457545 -1.042505\n H 4.404395 -3.278591 1.386670\n H 5.967635 -3.043113 0.660463\n H 4.907145 -5.129171 -0.168607"
  },
  {
    "path": "test/qm7/4223.xyz",
    "content": "19\ncharge = 0\n C 1.554818 -0.728418 1.232943\n O 2.841666 -0.660246 0.688693\n C 3.098964 0.576967 0.074159\n C 4.519408 0.574969 -0.442741\n C 4.875457 1.837715 -1.190739\n O 4.799251 2.937346 -0.318185\n C 5.124509 4.143937 -0.947394\n H 1.439367 -1.712524 1.688380\n H 0.781432 -0.601761 0.461478\n H 1.400037 0.040394 2.003310\n H 2.954764 1.398188 0.789824\n H 2.392792 0.740275 -0.757560\n H 4.652254 -0.279968 -1.112780\n H 5.209052 0.439861 0.395235\n H 4.190553 1.987200 -2.042135\n H 5.892027 1.755701 -1.605047\n H 5.042839 4.937785 -0.204435\n H 4.440312 4.363919 -1.779362\n H 6.150909 4.130151 -1.341155"
  },
  {
    "path": "test/qm7/4224.xyz",
    "content": "17\ncharge = 0\n C 1.470402 -0.025389 0.953365\n O 2.850102 0.069765 0.713872\n C 3.340556 -0.901907 -0.114436\n C 4.637827 -0.940158 -0.432823\n C 5.648669 0.030575 0.059248\n O 5.194319 -1.876584 -1.250041\n C 4.345597 -2.855576 -1.784508\n H 1.204194 0.794923 1.619164\n H 1.210091 -0.975236 1.437731\n H 0.892857 0.068605 0.024823\n H 2.618667 -1.620256 -0.484409\n H 5.185255 0.769676 0.709721\n H 6.123942 0.543295 -0.781862\n H 6.435971 -0.488729 0.613063\n H 4.966324 -3.503007 -2.402351\n H 3.558888 -2.408426 -2.405227\n H 3.874647 -3.452851 -0.993550"
  },
  {
    "path": "test/qm7/4225.xyz",
    "content": "19\ncharge = 0\n C 2.837559 -0.831850 -0.855118\n O 2.457967 0.022215 0.197907\n C 2.776386 -0.418583 1.500946\n C 2.176580 0.628307 2.422520\n C 2.225505 -1.801371 1.800063\n O 4.173763 -0.544423 1.659369\n C 4.922720 0.639071 1.515187\n H 2.738537 -0.255157 -1.775303\n H 2.186805 -1.710918 -0.924449\n H 3.875208 -1.164615 -0.752482\n H 1.088499 0.586296 2.365794\n H 2.488463 1.629938 2.125641\n H 2.484971 0.443439 3.452713\n H 1.158543 -1.837933 1.574601\n H 2.372520 -2.034076 2.855117\n H 2.745256 -2.560234 1.214693\n H 5.967627 0.338485 1.431903\n H 4.819121 1.297917 2.384806\n H 4.637458 1.191483 0.614383"
  },
  {
    "path": "test/qm7/4226.xyz",
    "content": "17\ncharge = 0\n C 0.561716 0.784183 1.612585\n O 1.933461 1.037401 1.500484\n C 2.705393 -0.131262 1.674777\n C 4.141096 0.173885 1.448269\n C 5.039066 0.044980 2.423203\n O 6.362584 0.265271 2.369994\n C 6.880227 0.711570 1.138334\n H 0.037784 1.727556 1.456303\n H 0.300332 0.394579 2.607221\n H 0.219963 0.058716 0.859931\n H 2.356820 -0.899314 0.964316\n H 2.556359 -0.538793 2.687156\n H 4.421217 0.512512 0.457547\n H 4.749784 -0.281472 3.417683\n H 7.951845 0.839440 1.280555\n H 6.431588 1.666988 0.846390\n H 6.700075 -0.023962 0.346742"
  },
  {
    "path": "test/qm7/4227.xyz",
    "content": "17\ncharge = 0\n C 0.998393 0.474483 0.291724\n O 2.390728 0.582896 0.393160\n C 2.971123 1.048349 -0.786726\n C 4.458441 1.154282 -0.650996\n C 5.142240 0.846665 0.446568\n O 4.966279 1.608435 -1.819315\n C 6.361122 1.774755 -1.886359\n H 0.628222 0.106143 1.248458\n H 0.704533 -0.229989 -0.498931\n H 0.531847 1.446678 0.079720\n H 2.573485 2.039808 -1.058321\n H 2.744162 0.376416 -1.630430\n H 4.599326 0.493599 1.310437\n H 6.217116 0.934349 0.512105\n H 6.581457 2.142062 -2.887389\n H 6.880187 0.824293 -1.722290\n H 6.707849 2.502166 -1.144501"
  },
  {
    "path": "test/qm7/4228.xyz",
    "content": "19\ncharge = 0\n C 1.110040 -0.178398 0.366309\n O 2.490749 -0.055257 0.171677\n C 2.947584 1.252806 0.385380\n C 4.445423 1.298274 0.150087\n C 4.807750 0.941418 -1.278442\n O 4.834853 2.608424 0.505709\n C 6.214878 2.775478 0.676253\n H 0.842171 -1.219264 0.182786\n H 0.546324 0.462103 -0.326455\n H 0.822076 0.087679 1.393022\n H 2.736708 1.579390 1.413797\n H 2.448975 1.958298 -0.298048\n H 4.918230 0.578287 0.837154\n H 4.387388 1.679957 -1.966351\n H 4.399745 -0.039443 -1.526690\n H 5.888648 0.905051 -1.426080\n H 6.372837 3.783715 1.060627\n H 6.769799 2.672057 -0.264313\n H 6.619622 2.053936 1.399979"
  },
  {
    "path": "test/qm7/4229.xyz",
    "content": "15\ncharge = 0\n C 3.970175 1.065140 -0.679715\n O 2.859833 0.330675 -0.230998\n C 3.104810 -0.625485 0.688354\n C 4.284240 -0.947021 1.215091\n O 4.348712 -1.951252 2.142515\n C 5.560503 -2.253358 2.657412\n C 5.730711 -3.207707 3.560274\n H 3.597877 1.783571 -1.407835\n H 4.709337 0.410876 -1.157997\n H 4.450268 1.600698 0.148456\n H 2.203337 -1.147598 0.985071\n H 5.221964 -0.466332 0.963297\n H 6.387412 -1.656837 2.277727\n H 4.899990 -3.794504 3.930337\n H 6.722499 -3.407866 3.938811"
  },
  {
    "path": "test/qm7/4230.xyz",
    "content": "13\ncharge = 0\n C 1.084154 -0.289130 -0.120779\n O 2.444665 -0.043458 0.161301\n C 2.913107 1.141510 -0.432087\n C 2.374464 2.357557 0.333023\n O 1.847043 3.296279 -0.185612\n C 4.364829 1.184241 -0.368462\n C 5.557596 1.283874 -0.292259\n H 0.827506 -1.227092 0.369371\n H 0.915851 -0.388160 -1.200376\n H 0.430136 0.503244 0.263586\n H 2.580409 1.228330 -1.476693\n H 2.506941 2.275955 1.432217\n H 6.618277 1.356820 -0.233979"
  },
  {
    "path": "test/qm7/4231.xyz",
    "content": "17\ncharge = 0\n C 2.799249 1.202950 -0.231823\n O 2.353078 0.220433 -1.139168\n C 2.871508 -1.036319 -0.909316\n C 2.159128 -2.015950 -1.804478\n O 4.265134 -0.991385 -1.211872\n C 5.085775 -1.876689 -0.620556\n C 4.788725 -2.903421 0.172458\n H 2.265527 2.121564 -0.472412\n H 3.875150 1.375386 -0.324481\n H 2.570655 0.915914 0.802769\n H 2.774416 -1.300841 0.156174\n H 2.247002 -1.681775 -2.839193\n H 1.102948 -2.066106 -1.536683\n H 2.598836 -3.009371 -1.713215\n H 6.116019 -1.652152 -0.878487\n H 3.783288 -3.191421 0.446358\n H 5.601781 -3.496416 0.567524"
  },
  {
    "path": "test/qm7/4232.xyz",
    "content": "17\ncharge = 0\n C 2.595491 0.469896 0.266649\n O 2.223116 -0.687734 -0.436427\n C 3.209225 -1.466415 -0.966718\n C 2.557285 -2.591368 -1.710129\n O 1.648464 -2.131579 -2.686361\n C 4.516243 -1.243687 -0.820788\n C 5.626972 -2.057665 -1.397059\n H 1.670541 0.959173 0.568667\n H 3.178411 1.148563 -0.365663\n H 3.181164 0.222494 1.158958\n H 2.047395 -3.238580 -0.980460\n H 3.299372 -3.195254 -2.227711\n H 1.085656 -1.480459 -2.256320\n H 4.828905 -0.394107 -0.222409\n H 5.276623 -2.854225 -2.052620\n H 6.227932 -2.521044 -0.607584\n H 6.306404 -1.427428 -1.979134"
  },
  {
    "path": "test/qm7/4233.xyz",
    "content": "17\ncharge = 0\n C 4.726119 -1.550391 -2.408808\n O 3.912198 -2.559093 -1.868048\n C 3.728852 -2.471650 -0.463639\n C 2.625895 -3.472113 -0.150021\n O 2.964213 -4.774703 -0.555815\n C 4.992604 -2.766093 0.283243\n C 5.599043 -1.902622 1.084773\n H 4.770165 -1.716113 -3.485373\n H 5.741758 -1.578096 -1.998494\n H 4.301082 -0.555331 -2.219362\n H 3.375644 -1.462549 -0.197631\n H 1.702843 -3.131515 -0.639341\n H 2.452744 -3.503377 0.927660\n H 3.212062 -4.715489 -1.484374\n H 5.395349 -3.765733 0.142264\n H 5.208168 -0.900485 1.237284\n H 6.501460 -2.163537 1.625971"
  },
  {
    "path": "test/qm7/4234.xyz",
    "content": "15\ncharge = 0\n C 2.427602 0.075160 -1.676649\n O 2.228286 -1.204066 -1.126569\n C 2.853247 -1.403030 0.123301\n C 2.399187 -2.778816 0.598394\n O 2.754898 -3.795644 -0.294293\n C 4.311235 -1.292235 0.045226\n C 5.506225 -1.193864 -0.003277\n H 1.874609 0.107780 -2.614946\n H 3.488000 0.266751 -1.873553\n H 2.044097 0.856808 -1.007712\n H 2.489123 -0.653320 0.844821\n H 1.310807 -2.729892 0.742547\n H 2.866969 -3.005013 1.558209\n H 2.466263 -3.515392 -1.169083\n H 6.567291 -1.119818 -0.048215"
  },
  {
    "path": "test/qm7/4235.xyz",
    "content": "15\ncharge = 0\n C 0.961075 -0.157720 0.310593\n O 2.358915 -0.042779 0.306595\n C 2.952960 -0.800261 -0.706073\n C 4.464320 -0.677871 -0.710212\n O 5.088379 -1.291007 -1.545412\n C 5.107432 0.186937 0.307951\n C 6.429105 0.319672 0.336390\n H 0.583376 0.460465 1.124781\n H 0.644452 -1.196858 0.473792\n H 0.526978 0.192717 -0.635689\n H 2.599479 -0.490135 -1.701564\n H 2.714286 -1.870003 -0.602071\n H 4.462258 0.695121 1.013208\n H 7.044426 -0.205422 -0.386941\n H 6.923157 0.945445 1.070152"
  },
  {
    "path": "test/qm7/4236.xyz",
    "content": "13\ncharge = 0\n C 3.461926 -0.949248 -0.801137\n O 2.867014 -0.122411 0.170072\n C 3.276768 1.204379 0.082268\n C 4.659828 1.503497 0.644697\n O 5.256832 2.505202 0.335934\n C 5.196799 0.560296 1.606452\n C 5.648845 -0.210904 2.409219\n H 3.061660 -1.952327 -0.658013\n H 4.553251 -0.987052 -0.695546\n H 3.217154 -0.605812 -1.814854\n H 2.573232 1.803121 0.671855\n H 3.256630 1.587343 -0.947258\n H 6.056253 -0.888395 3.123502"
  },
  {
    "path": "test/qm7/4237.xyz",
    "content": "17\ncharge = 0\n C 1.978671 2.075242 1.092884\n O 3.258897 1.569733 1.357944\n C 3.293131 0.164656 1.417347\n C 4.742812 -0.254304 1.594856\n O 5.519362 0.245512 0.522629\n C 5.297397 0.176321 2.919969\n C 5.738004 -0.662648 3.845094\n H 2.055127 3.161814 1.049112\n H 1.268358 1.799820 1.883761\n H 1.592321 1.704426 0.133851\n H 2.904997 -0.261842 0.480428\n H 2.680354 -0.206336 2.251330\n H 4.789178 -1.345934 1.528605\n H 5.264717 1.168150 0.408527\n H 5.326588 1.249446 3.093595\n H 5.723018 -1.737044 3.686588\n H 6.132958 -0.312713 4.791960"
  },
  {
    "path": "test/qm7/4238.xyz",
    "content": "15\ncharge = 0\n C 1.311057 0.472353 0.054310\n O 2.696014 0.384094 -0.143314\n C 3.045576 -0.494653 -1.176430\n C 4.558001 -0.439904 -1.338357\n O 4.981178 0.874616 -1.614086\n C 5.244918 -1.013680 -0.176981\n C 5.810273 -1.487088 0.769584\n H 1.139524 1.182855 0.862816\n H 0.884909 -0.499119 0.337949\n H 0.798299 0.828052 -0.849754\n H 2.582713 -0.178624 -2.122852\n H 2.723371 -1.521325 -0.951636\n H 4.820807 -1.034250 -2.219670\n H 4.623865 1.428452 -0.910494\n H 6.316395 -1.900088 1.609926"
  },
  {
    "path": "test/qm7/4239.xyz",
    "content": "17\ncharge = 0\n C 1.008426 0.143861 -0.410431\n O 2.371931 0.029202 -0.110201\n C 2.640522 -1.024038 0.772263\n C 4.130151 -1.045379 1.015603\n O 4.394762 -2.107118 1.904967\n C 5.679335 -2.300350 2.254554\n C 6.747290 -1.611014 1.865408\n H 0.892264 0.982219 -1.097310\n H 0.412331 0.337013 0.492242\n H 0.624033 -0.766697 -0.890618\n H 2.317979 -1.986948 0.348602\n H 2.108813 -0.886467 1.725720\n H 4.457121 -0.092397 1.448158\n H 4.666376 -1.193967 0.070846\n H 5.757734 -3.139514 2.937593\n H 6.702720 -0.770630 1.186540\n H 7.717002 -1.901267 2.244783"
  },
  {
    "path": "test/qm7/4240.xyz",
    "content": "17\ncharge = 0\n C 1.779825 2.714241 2.474740\n O 2.927764 2.438904 1.705261\n C 3.380019 1.130997 1.836980\n O 3.892125 0.839643 3.105256\n C 5.104615 1.474701 3.371408\n C 5.995299 0.798722 4.344585\n C 6.368161 0.837452 2.885154\n H 1.489665 3.742804 2.261902\n H 1.975116 2.607719 3.546320\n H 0.953079 2.045627 2.200096\n H 4.151526 1.003507 1.069897\n H 2.560697 0.416681 1.685391\n H 5.051800 2.559370 3.381276\n H 5.645807 -0.148695 4.735000\n H 6.551975 1.407622 5.045447\n H 6.268640 -0.088973 2.333011\n H 7.183397 1.475779 2.568186"
  },
  {
    "path": "test/qm7/4241.xyz",
    "content": "15\ncharge = 0\n C 1.341954 0.767952 0.724536\n O 2.706217 1.167440 0.797647\n C 3.504534 0.646886 -0.144997\n O 3.115738 -0.106215 -1.001142\n C 4.896662 1.115227 0.008668\n C 5.990702 0.148737 -0.370477\n C 5.700058 1.302251 -1.253896\n H 0.840422 1.270483 1.548812\n H 1.251568 -0.314457 0.826285\n H 0.903379 1.067946 -0.228260\n H 5.074537 1.791713 0.833401\n H 5.664758 -0.828443 -0.702798\n H 6.886963 0.166070 0.235979\n H 5.178520 1.101421 -2.180813\n H 6.390900 2.135198 -1.272044"
  },
  {
    "path": "test/qm7/4242.xyz",
    "content": "15\ncharge = 0\n C 1.549316 0.127726 0.035605\n O 2.968791 0.142890 0.110767\n C 3.510835 1.325019 0.449257\n O 2.854820 2.310055 0.675630\n C 4.980124 1.230124 0.497783\n C 5.718296 2.290382 0.813784\n C 7.199317 2.311939 0.893543\n H 1.275610 -0.887136 -0.245137\n H 1.195100 0.838928 -0.712427\n H 1.109266 0.388508 0.999544\n H 5.423133 0.267436 0.266545\n H 5.188541 3.215827 1.030876\n H 7.637443 1.340619 0.659856\n H 7.525289 2.610653 1.895056\n H 7.609918 3.055850 0.203239"
  },
  {
    "path": "test/qm7/4243.xyz",
    "content": "17\ncharge = 0\n C 1.632565 0.169773 2.524715\n O 3.007205 0.124996 2.157205\n C 3.368200 0.968809 1.178677\n O 2.592983 1.701947 0.625194\n C 4.853169 0.893929 0.909601\n C 5.172013 1.356375 -0.500994\n C 5.586984 1.728396 1.961210\n H 1.511596 -0.565783 3.317100\n H 0.998200 -0.079702 1.673024\n H 1.361635 1.164092 2.883020\n H 5.148567 -0.151997 1.038277\n H 4.846218 2.387201 -0.650040\n H 4.669172 0.739712 -1.248281\n H 6.248133 1.302676 -0.679808\n H 5.298596 2.779982 1.886376\n H 6.665675 1.662607 1.803775\n H 5.367779 1.380275 2.972040"
  },
  {
    "path": "test/qm7/4244.xyz",
    "content": "15\ncharge = 0\n C 2.219957 2.272455 -2.535091\n O 3.514794 1.690581 -2.450310\n C 3.795696 1.095457 -1.283937\n O 3.016455 1.049682 -0.365519\n C 5.157779 0.497360 -1.229087\n C 5.496828 -0.172646 0.061218\n C 5.985024 0.572010 -2.268674\n H 2.153976 2.707268 -3.530166\n H 2.092877 3.043018 -1.773121\n H 1.446989 1.514631 -2.398168\n H 4.788883 -0.975981 0.278633\n H 5.426028 0.531262 0.893868\n H 6.505136 -0.585812 0.029222\n H 5.696492 1.068300 -3.185739\n H 6.975897 0.133914 -2.221539"
  },
  {
    "path": "test/qm7/4245.xyz",
    "content": "13\ncharge = 0\n C 1.027413 0.354613 -0.184758\n O 2.451126 0.300597 -0.200069\n C 2.964067 -0.881848 -0.558564\n O 2.305395 -1.844430 -0.851561\n C 4.404364 -0.852995 -0.548251\n C 5.606220 -0.889059 -0.556723\n C 7.051663 -0.931618 -0.569344\n H 0.774835 1.366903 0.122180\n H 0.623052 -0.371809 0.521558\n H 0.624324 0.143272 -1.176185\n H 7.412963 -1.960145 -0.501051\n H 7.464813 -0.362162 0.266416\n H 7.435975 -0.497228 -1.495738"
  },
  {
    "path": "test/qm7/4246.xyz",
    "content": "15\ncharge = 0\n C 1.703810 -0.843464 0.477105\n O 2.976273 -0.452842 -0.031312\n C 3.467033 -1.231201 -1.003964\n O 2.889291 -2.187009 -1.444758\n C 4.838439 -0.765522 -1.425931\n C 5.213722 -1.221686 -2.795702\n C 5.744602 -0.435739 -3.719961\n H 1.456225 -0.116896 1.247790\n H 1.750575 -1.847900 0.900196\n H 0.953887 -0.830484 -0.314821\n H 5.532006 -1.188328 -0.685492\n H 4.905157 0.318932 -1.323631\n H 5.023849 -2.268644 -3.012728\n H 5.932317 0.617572 -3.534674\n H 6.011723 -0.817499 -4.698216"
  },
  {
    "path": "test/qm7/4247.xyz",
    "content": "13\ncharge = 0\n C 2.628716 1.562169 0.066124\n O 3.737975 0.667065 0.064604\n C 3.650216 -0.347088 -0.805702\n O 2.726265 -0.522048 -1.544291\n C 4.891036 -1.211618 -0.691359\n C 4.918501 -2.337575 -1.600710\n C 4.961676 -3.275583 -2.345175\n H 2.854959 2.313500 0.819221\n H 1.709383 1.032368 0.318677\n H 2.510180 2.026604 -0.913629\n H 4.961491 -1.551989 0.347169\n H 5.761167 -0.565779 -0.848479\n H 4.989235 -4.105527 -3.010741"
  },
  {
    "path": "test/qm7/4248.xyz",
    "content": "17\ncharge = 0\n C 5.989463 -0.659724 -0.737687\n O 4.658328 -0.479992 -0.302067\n C 4.456229 -0.694220 1.072928\n O 4.722106 -2.004491 1.457204\n C 3.819975 -2.941245 0.916790\n C 5.259403 0.250609 1.916948\n C 5.988251 -0.090240 2.967136\n H 5.984573 -0.506566 -1.816585\n H 6.353341 -1.668060 -0.517894\n H 6.669824 0.063962 -0.275434\n H 3.384263 -0.477885 1.204428\n H 4.106183 -3.919551 1.302086\n H 3.859230 -2.956259 -0.176730\n H 2.790493 -2.721524 1.228171\n H 5.183733 1.289155 1.605442\n H 6.063564 -1.123641 3.283493\n H 6.528060 0.655383 3.539472"
  },
  {
    "path": "test/qm7/4249.xyz",
    "content": "15\ncharge = 0\n C 1.099245 -0.226644 0.137946\n O 2.458909 0.074576 -0.089214\n C 2.939258 -0.453616 -1.287932\n O 2.369663 0.137960 -2.417017\n C 2.668438 1.510162 -2.586185\n C 4.403741 -0.347509 -1.264946\n C 5.601544 -0.302463 -1.280509\n H 0.842526 0.193095 1.109663\n H 0.936137 -1.311792 0.161715\n H 0.453208 0.210058 -0.629447\n H 2.657733 -1.513105 -1.372986\n H 2.118540 1.836435 -3.467893\n H 3.740074 1.663454 -2.749602\n H 2.351785 2.099347 -1.720728\n H 6.665239 -0.257138 -1.285193"
  },
  {
    "path": "test/qm7/4250.xyz",
    "content": "17\ncharge = 0\n C 3.451642 -0.150417 0.501161\n O 2.865623 -0.008322 -0.774731\n C 3.086496 1.214080 -1.353701\n O 4.448594 1.324052 -1.708413\n C 4.836825 2.481579 -2.282643\n C 4.091009 3.539535 -2.595977\n C 4.664020 4.759739 -3.236463\n H 3.120318 -1.109632 0.896892\n H 3.119914 0.650380 1.174899\n H 4.543511 -0.139337 0.444479\n H 2.834114 2.041732 -0.668935\n H 2.463193 1.267545 -2.252816\n H 5.903670 2.464045 -2.484658\n H 3.024957 3.543171 -2.394073\n H 5.738999 4.654021 -3.399797\n H 4.507227 5.649830 -2.618826\n H 4.197877 4.960709 -4.206287"
  },
  {
    "path": "test/qm7/4251.xyz",
    "content": "19\ncharge = 0\n C 6.291818 -1.085049 1.000888\n O 5.124239 -1.771461 0.614787\n C 5.313836 -3.144660 0.467646\n O 5.578511 -3.804506 1.663136\n C 4.454336 -3.934155 2.534952\n C 3.635446 -5.157191 2.165449\n C 4.996557 -4.014942 3.944297\n H 6.040372 -0.026005 1.053813\n H 7.092680 -1.225466 0.262438\n H 6.654550 -1.420012 1.977576\n H 6.177268 -3.349346 -0.178589\n H 4.397090 -3.513500 -0.006112\n H 3.835498 -3.033135 2.439841\n H 4.241258 -6.061009 2.266983\n H 3.271970 -5.102548 1.136950\n H 2.764734 -5.248008 2.819432\n H 5.659117 -4.878319 4.044708\n H 4.182234 -4.120012 4.664486\n H 5.564587 -3.116586 4.191829"
  },
  {
    "path": "test/qm7/4252.xyz",
    "content": "17\ncharge = 0\n C 4.503936 0.526673 -0.417306\n O 3.540359 -0.479438 -0.193377\n C 3.336976 -1.303111 -1.270064\n O 4.477837 -2.116504 -1.455524\n C 4.459050 -2.997055 -2.482141\n C 5.742505 -3.751098 -2.543609\n C 3.440073 -3.178252 -3.325194\n H 4.494459 1.175242 0.457787\n H 4.251292 1.118929 -1.306451\n H 5.504286 0.103313 -0.543113\n H 3.160090 -0.729228 -2.194815\n H 2.468524 -1.929870 -1.043576\n H 6.580966 -3.062923 -2.680053\n H 5.733922 -4.466279 -3.364499\n H 5.911122 -4.286939 -1.605917\n H 2.511220 -2.628995 -3.268102\n H 3.533173 -3.914157 -4.111146"
  },
  {
    "path": "test/qm7/4253.xyz",
    "content": "17\ncharge = 0\n C 2.472723 -1.396708 -2.272695\n O 2.211243 -0.011698 -2.266578\n C 2.785700 0.651389 -1.186720\n O 4.177065 0.695073 -1.225981\n C 4.688198 1.510749 -2.265118\n C 6.165432 1.611379 -2.114706\n C 7.028051 1.389343 -3.094692\n H 1.947194 -1.819087 -3.128682\n H 2.099989 -1.870240 -1.354726\n H 3.542928 -1.606468 -2.364586\n H 2.536484 0.149774 -0.242909\n H 2.362954 1.664041 -1.205669\n H 4.233569 2.512098 -2.188751\n H 4.425727 1.104244 -3.248223\n H 6.518564 1.902776 -1.128447\n H 6.695609 1.086280 -4.082841\n H 8.095572 1.506465 -2.949384"
  },
  {
    "path": "test/qm7/4254.xyz",
    "content": "15\ncharge = 0\n C 1.870184 1.193595 -0.992947\n O 2.080636 0.121224 -0.100208\n C 3.034848 0.392572 0.872297\n O 4.334359 0.500993 0.372332\n C 4.838486 -0.732076 -0.102391\n C 6.187230 -0.555182 -0.609501\n C 7.301660 -0.437854 -1.036252\n H 1.083418 0.887132 -1.681360\n H 2.775461 1.432220 -1.559242\n H 1.544500 2.092647 -0.453954\n H 2.962232 -0.429004 1.595997\n H 2.837524 1.353081 1.363732\n H 4.196700 -1.131107 -0.897280\n H 4.847717 -1.472017 0.711940\n H 8.290956 -0.327132 -1.412884"
  },
  {
    "path": "test/qm7/4255.xyz",
    "content": "13\ncharge = 0\n O -0.020269 0.025415 -1.272828\n C 0.022953 -1.046851 -0.332552\n C 1.264340 -0.641583 0.482959\n C 1.230606 0.681563 0.511179\n C -0.030693 1.057457 -0.287677\n C -1.243885 0.617610 0.551991\n C -1.210152 -0.705535 0.523778\n H 0.039800 -2.014719 -0.827688\n H 1.950022 -1.322673 0.965329\n H 1.881231 1.375520 1.022878\n H -0.063698 2.045142 -0.741109\n H -1.912264 1.277479 1.085441\n H -1.843473 -1.420715 1.027908"
  },
  {
    "path": "test/qm7/4256.xyz",
    "content": "13\ncharge = 0\n O -1.151562 0.784171 0.713892\n C -1.083336 -0.365995 -0.111854\n C -0.176294 -1.431033 0.302363\n C 1.128873 -1.177020 0.504676\n C 1.718839 0.079490 0.118382\n C 0.988279 1.049271 -0.460169\n C -0.466142 0.948504 -0.515980\n H -2.040684 -0.646308 -0.544523\n H -0.573911 -2.432695 0.421732\n H 1.785186 -1.966122 0.855079\n H 2.795538 0.185725 0.193530\n H 1.465504 1.910846 -0.913621\n H -0.997301 1.575885 -1.227707"
  },
  {
    "path": "test/qm7/4257.xyz",
    "content": "13\ncharge = 0\n O 0.923333 -1.321409 0.000282\n C -0.434619 -1.486435 0.000324\n C -1.435480 -0.610567 0.000027\n C -1.412161 0.851895 -0.000483\n C -0.320787 1.616268 -0.000259\n C 1.061562 1.138303 0.000539\n C 1.542576 -0.101652 0.000729\n H -0.646312 -2.548926 0.000637\n H -2.414920 -1.075911 0.000143\n H -2.381564 1.338371 -0.001074\n H -0.446616 2.693565 -0.000676\n H 1.833656 1.899695 0.001015\n H 2.613431 -0.265876 0.001306"
  },
  {
    "path": "test/qm7/4258.xyz",
    "content": "15\ncharge = 0\n O 0.982258 -0.010752 -0.911707\n C 2.036473 -0.068720 -0.013659\n C 2.425060 -1.349997 0.785802\n C 3.761774 -0.564103 0.902791\n C 3.482862 -0.089960 -0.554387\n C 3.300533 0.659489 1.688690\n C 2.162873 0.991476 1.085277\n H 0.156943 0.011031 -0.419465\n H 2.497405 -2.233649 0.147111\n H 1.882645 -1.559434 1.709563\n H 4.692960 -1.050279 1.181497\n H 3.639630 -0.873360 -1.299726\n H 3.914203 0.860747 -0.869696\n H 3.806784 1.121935 2.524265\n H 1.472907 1.803466 1.270645"
  },
  {
    "path": "test/qm7/4259.xyz",
    "content": "17\ncharge = 0\n O 1.726739 -0.432972 -0.966761\n C 2.868783 -0.034442 -0.276564\n C 3.657910 -1.053205 0.480864\n C 4.209924 -0.450127 -0.788446\n C 5.164782 0.721151 -0.649346\n C 4.255688 1.946406 -0.462582\n C 2.971312 1.414376 0.188055\n H 1.044441 -0.642497 -0.322830\n H 3.316784 -2.080140 0.416935\n H 4.107851 -0.772196 1.428012\n H 4.268293 -1.099492 -1.653309\n H 5.806035 0.824455 -1.527086\n H 5.827385 0.584847 0.211765\n H 4.007853 2.354850 -1.446491\n H 4.729164 2.747301 0.110163\n H 2.087576 1.968051 -0.134287\n H 3.019681 1.478524 1.280098"
  },
  {
    "path": "test/qm7/4260.xyz",
    "content": "15\ncharge = 0\n O 1.753112 0.506305 1.076934\n C 2.709692 0.058127 0.172997\n C 3.360223 1.041690 -0.743831\n C 4.152501 0.418031 0.388645\n C 4.918796 -0.797948 0.027895\n C 4.112627 -1.785498 -0.358570\n C 2.663963 -1.399577 -0.255782\n H 0.972215 0.772033 0.583272\n H 3.066734 2.076214 -0.606771\n H 3.606482 0.750696 -1.759167\n H 4.451191 1.055909 1.211291\n H 6.000780 -0.849178 0.055737\n H 4.439562 -2.758263 -0.705786\n H 2.144825 -1.990280 0.508631\n H 2.121788 -1.545760 -1.196594"
  },
  {
    "path": "test/qm7/4261.xyz",
    "content": "17\ncharge = 0\n O 0.988809 -0.029683 -0.107599\n C 2.371677 0.070759 -0.074167\n C 3.305445 -0.538035 -1.146967\n C 4.364463 -0.293536 -0.051589\n C 3.262013 -0.644181 0.969611\n C 4.391606 1.236903 0.025705\n C 2.867674 1.509789 0.008170\n H 0.749335 -0.958571 -0.157023\n H 3.408616 -0.015743 -2.101369\n H 3.111933 -1.601459 -1.306679\n H 5.317397 -0.818907 -0.058354\n H 3.324989 -0.220215 1.974903\n H 3.064374 -1.717870 1.014081\n H 4.909864 1.682982 -0.825982\n H 4.873715 1.594555 0.938177\n H 2.540345 2.092264 -0.855284\n H 2.504145 2.003627 0.911466"
  },
  {
    "path": "test/qm7/4262.xyz",
    "content": "15\ncharge = 0\n O 1.530116 -0.466565 -0.862379\n C 2.716767 -0.069499 -0.260274\n C 3.594115 -1.087167 0.413785\n C 4.017767 -0.434895 -0.874989\n O 4.907874 0.632988 -0.763943\n C 4.137882 1.814960 -0.561047\n C 2.874948 1.379468 0.183828\n H 0.912563 -0.722210 -0.171189\n H 3.278223 -2.122194 0.346987\n H 4.121651 -0.805968 1.317764\n H 4.081628 -1.019785 -1.785685\n H 3.875715 2.255249 -1.532110\n H 4.757639 2.525668 -0.012046\n H 2.000491 1.956329 -0.120432\n H 2.990501 1.468112 1.267429"
  },
  {
    "path": "test/qm7/4263.xyz",
    "content": "15\ncharge = 0\n O 1.623044 -0.316425 -0.939277\n C 2.772063 -0.041773 -0.213890\n C 3.534559 -1.125295 0.477180\n C 4.114046 -0.437851 -0.731808\n C 5.016475 0.735156 -0.460612\n O 4.347051 1.506488 0.527362\n C 2.955830 1.355181 0.335803\n H 0.927029 -0.562081 -0.323561\n H 3.176970 -2.135609 0.321025\n H 3.967240 -0.920717 1.450796\n H 4.197440 -0.989063 -1.659280\n H 5.164452 1.317974 -1.381216\n H 5.995794 0.470756 -0.053922\n H 2.559984 2.071350 -0.399706\n H 2.469814 1.532730 1.299675"
  },
  {
    "path": "test/qm7/4264.xyz",
    "content": "15\ncharge = 0\n O 1.096313 -0.132985 -0.096295\n C 2.466806 0.000455 0.015990\n C 3.506345 -0.567959 -0.985270\n C 4.439388 -0.170426 0.168423\n C 3.337574 -0.622205 1.138697\n O 4.344980 1.256563 0.197373\n C 2.930519 1.449711 0.089842\n H 0.876847 -1.066932 -0.139882\n H 3.640484 -0.061632 -1.942244\n H 3.421570 -1.648711 -1.109334\n H 5.476390 -0.484917 0.242755\n H 3.238572 -1.707492 1.192888\n H 3.316933 -0.165569 2.129257\n H 2.682812 2.016707 -0.812320\n H 2.541187 1.971292 0.969109"
  },
  {
    "path": "test/qm7/4265.xyz",
    "content": "13\ncharge = 0\n O 1.246609 -0.072226 -0.671303\n C 2.326461 0.168937 -0.258812\n C 3.446502 -0.543828 0.584055\n C 3.598888 0.855943 1.231100\n C 3.310796 1.393584 -0.193399\n C 4.426186 0.751130 -0.980088\n C 4.513260 -0.491733 -0.481325\n H 3.282871 -1.454387 1.153119\n H 4.592476 1.082841 1.623102\n H 2.811021 1.089971 1.951828\n H 3.011699 2.417015 -0.400417\n H 4.925367 1.176439 -1.838641\n H 5.100752 -1.326984 -0.834018"
  },
  {
    "path": "test/qm7/4266.xyz",
    "content": "15\ncharge = 0\n O 1.083022 -0.174999 -0.432575\n C 2.359473 0.246639 -0.072689\n C 3.644812 -0.487965 -0.586142\n C 4.330369 0.887585 -0.355317\n C 2.966087 1.412439 -0.888730\n C 2.977055 0.808634 -2.289817\n C 3.422281 -0.429127 -2.090919\n H 0.796295 -0.852307 0.184216\n H 2.422720 0.439105 1.006446\n H 4.014565 -1.409319 -0.137820\n H 5.204140 1.101257 -0.969625\n H 4.514729 1.122900 0.696544\n H 2.637486 2.441929 -0.757890\n H 2.664823 1.295601 -3.201868\n H 3.570335 -1.232664 -2.797514"
  },
  {
    "path": "test/qm7/4267.xyz",
    "content": "17\ncharge = 0\n O 1.182834 -0.003626 0.045220\n C 2.583028 0.072591 -0.028308\n C 3.154968 1.116749 -1.021069\n C 2.765709 0.116808 -2.133007\n C 3.150822 -0.924419 -1.056148\n C 4.651016 -0.687327 -0.903002\n C 4.654388 0.868838 -0.870185\n H 0.860524 0.785574 0.487505\n H 3.031410 0.053658 0.975405\n H 2.808818 2.151622 -1.020962\n H 3.348115 0.132904 -3.057641\n H 1.699037 0.119515 -2.345081\n H 2.792732 -1.952814 -1.087279\n H 5.217848 -1.092450 -1.743471\n H 5.050961 -1.125387 0.014527\n H 5.230157 1.307587 -1.687582\n H 5.049633 1.264857 0.068678"
  },
  {
    "path": "test/qm7/4268.xyz",
    "content": "15\ncharge = 0\n O 1.213631 0.030463 0.165437\n C 2.405830 0.024144 0.183319\n C 3.517216 1.070001 0.113294\n C 4.145614 0.051968 -0.879835\n C 3.507179 -1.025128 0.042037\n C 4.279215 -0.804728 1.347389\n C 4.286689 0.754044 1.400401\n H 3.325011 2.108317 -0.144283\n H 5.236017 0.048672 -0.936538\n H 3.701062 0.087917 -1.874168\n H 3.305128 -2.041657 -0.285428\n H 5.286047 -1.222831 1.292222\n H 3.775044 -1.251172 2.206193\n H 5.297497 1.165268 1.373434\n H 3.786540 1.145920 2.287716"
  },
  {
    "path": "test/qm7/4269.xyz",
    "content": "15\ncharge = 0\n O 1.192969 0.134006 0.196621\n C 2.582317 0.043904 0.118156\n C 3.154335 -0.916284 -0.944039\n C 4.664682 -0.729856 -0.784209\n C 4.666471 0.823884 -0.768737\n C 3.156804 1.018100 -0.915555\n O 2.825302 0.063767 -1.957662\n H 0.849760 -0.682146 0.568515\n H 3.052792 0.027553 1.110530\n H 2.749720 -1.911470 -1.129372\n H 5.207555 -1.145629 -1.632829\n H 5.055651 -1.174524 0.133518\n H 5.202314 1.253951 -1.614463\n H 5.065148 1.250710 0.153679\n H 2.743661 2.013843 -1.065873"
  },
  {
    "path": "test/qm7/4270.xyz",
    "content": "13\ncharge = 0\n O 1.037418 0.089160 0.164120\n C 2.223788 0.083647 0.161944\n C 3.373186 -0.916790 -0.011761\n C 4.167153 -0.741817 1.282365\n C 4.174464 0.812959 1.335123\n C 3.382602 1.082700 0.056079\n O 3.938696 0.110752 -0.874946\n H 3.272139 -1.895595 -0.473351\n H 5.168559 -1.161770 1.186112\n H 3.674042 -1.203435 2.139967\n H 5.179801 1.229045 1.267247\n H 3.685429 1.219995 2.222196\n H 3.290913 2.091448 -0.338075"
  },
  {
    "path": "test/qm7/4271.xyz",
    "content": "17\ncharge = 0\n O 0.721519 -0.032266 -0.145176\n C 2.071926 0.000664 0.188466\n C 3.048761 -0.955109 -0.435489\n C 2.566566 -1.768891 -1.624281\n C 2.682959 -0.828673 -2.831708\n C 2.529356 0.590836 -2.269278\n C 3.028406 0.506715 -0.835940\n H 0.320139 -0.788089 0.292031\n H 2.269851 0.291606 1.218601\n H 3.836735 -1.354157 0.192669\n H 1.529257 -2.089765 -1.485200\n H 3.166625 -2.672394 -1.748569\n H 1.958071 -1.055177 -3.617702\n H 3.680335 -0.935006 -3.269988\n H 1.484284 0.908973 -2.292068\n H 3.106368 1.320733 -2.840168\n H 3.803130 1.189088 -0.507579"
  },
  {
    "path": "test/qm7/4272.xyz",
    "content": "15\ncharge = 0\n O 1.321486 0.004358 1.099378\n C 2.427268 0.050730 0.256480\n C 2.302267 0.808959 -1.026961\n C 3.570188 1.264276 -1.724113\n C 4.298929 -0.023153 -2.001974\n C 3.585256 -1.091906 -1.652949\n C 2.298917 -0.711955 -1.024685\n H 1.201814 0.874963 1.489024\n H 3.397347 0.022720 0.752605\n H 1.373729 1.345854 -1.177657\n H 4.163786 1.945750 -1.103200\n H 3.350833 1.804748 -2.652725\n H 5.294012 -0.053066 -2.429948\n H 3.904262 -2.120626 -1.771794\n H 1.392986 -1.286742 -1.173172"
  },
  {
    "path": "test/qm7/4273.xyz",
    "content": "15\ncharge = 0\n O 0.770967 0.118250 -0.635758\n C 2.029214 0.026442 -0.054219\n C 3.005063 -1.064657 -0.429364\n C 2.739710 -1.827909 -1.706892\n C 2.540960 -0.735844 -2.765719\n O 3.126719 0.454742 -2.252383\n C 3.236017 0.353695 -0.872320\n H 0.208318 -0.555602 -0.243972\n H 2.078064 0.352161 0.984336\n H 3.592197 -1.537263 0.348635\n H 1.867320 -2.484140 -1.649517\n H 3.608491 -2.451417 -1.931643\n H 1.477866 -0.565785 -2.948596\n H 3.033585 -0.965491 -3.713612\n H 4.005808 1.000328 -0.469777"
  },
  {
    "path": "test/qm7/4274.xyz",
    "content": "15\ncharge = 0\n O 1.107571 -0.153621 0.030282\n C 2.503628 -0.060851 -0.010030\n C 3.095763 0.972892 -1.015357\n C 2.713511 -0.039444 -2.124772\n C 3.128774 -1.030270 -1.028064\n O 4.522972 -0.787848 -0.858488\n C 4.569955 0.652204 -0.844677\n H 0.764058 0.612893 0.495824\n H 2.948274 -0.082103 0.992643\n H 2.796983 2.020750 -1.030019\n H 3.300606 -0.043655 -3.044321\n H 1.645223 -0.052680 -2.325331\n H 2.923979 -2.098149 -1.045687\n H 5.196489 1.016132 -1.664921\n H 4.986504 0.999950 0.106317"
  },
  {
    "path": "test/qm7/4275.xyz",
    "content": "13\ncharge = 0\n O 1.229320 0.059195 0.001252\n C 2.416756 0.046069 0.060098\n C 3.550983 1.080193 -0.008939\n C 4.169427 0.049927 -1.000134\n C 3.557980 -0.977919 -0.025076\n O 4.272712 -0.741899 1.184078\n C 4.298085 0.701526 1.264559\n H 3.391395 2.129622 -0.238451\n H 5.258038 0.033058 -1.066200\n H 3.701370 0.060314 -1.984452\n H 3.447535 -2.039544 -0.221521\n H 5.335049 1.049333 1.279481\n H 3.791661 1.032925 2.175516"
  },
  {
    "path": "test/qm7/4276.xyz",
    "content": "15\ncharge = 0\n O 0.826688 0.085638 -0.109425\n C 2.203745 0.050172 0.062140\n C 3.086300 -0.928207 -0.655239\n C 2.511346 -1.668168 -1.835385\n O 1.920390 -0.707513 -2.682175\n C 2.466939 0.572136 -2.424740\n C 3.077508 0.528535 -1.046223\n H 0.457948 -0.763229 0.147146\n H 2.535157 0.318253 1.064134\n H 3.916291 -1.375691 -0.121865\n H 1.733587 -2.393544 -1.570343\n H 3.316192 -2.214558 -2.348788\n H 1.653245 1.296828 -2.514391\n H 3.243271 0.823325 -3.161121\n H 3.904984 1.191424 -0.826423"
  },
  {
    "path": "test/qm7/4277.xyz",
    "content": "11\ncharge = 0\n O 1.145429 -0.158470 -0.851059\n C 2.220732 -0.028947 -0.394349\n C 3.345309 -0.856973 0.353335\n O 3.455005 0.319187 1.183083\n C 3.267029 1.098999 -0.017087\n C 4.392564 0.645747 -0.900671\n C 4.445305 -0.672211 -0.651062\n H 3.190407 -1.791188 0.883792\n H 3.032792 2.147456 0.137863\n H 4.937230 1.239789 -1.619031\n H 5.044608 -1.443608 -1.110814"
  },
  {
    "path": "test/qm7/4278.xyz",
    "content": "13\ncharge = 0\n O 0.832311 -0.238107 -0.537659\n C 2.135631 -0.000944 -0.125846\n C 3.345318 -0.794843 -0.715570\n O 4.134873 0.379595 -0.390654\n C 2.956172 1.102114 -0.838510\n C 2.855200 0.672606 -2.299688\n C 3.124678 -0.626604 -2.214065\n H 0.340578 -0.622813 0.190268\n H 2.225028 0.087002 0.960954\n H 3.726835 -1.729950 -0.310160\n H 2.929065 2.155070 -0.565920\n H 2.609197 1.288794 -3.150976\n H 3.161706 -1.390608 -2.975665"
  },
  {
    "path": "test/qm7/4279.xyz",
    "content": "13\ncharge = 0\n O 1.320368 0.039099 1.079402\n C 2.476684 0.020758 0.309048\n C 2.407640 0.717983 -1.009663\n O 3.605947 1.125281 -1.624021\n C 4.315130 -0.010219 -1.878473\n C 3.688242 -1.141915 -1.561646\n C 2.385633 -0.797874 -0.948494\n H 1.213068 0.921026 1.447897\n H 3.422701 0.006205 0.847170\n H 1.554221 1.338900 -1.250642\n H 5.289409 0.151857 -2.316126\n H 4.066559 -2.139005 -1.724508\n H 1.489698 -1.383807 -1.114724"
  },
  {
    "path": "test/qm7/4280.xyz",
    "content": "17\ncharge = 0\n O 0.841653 0.423500 -0.433377\n C 2.201596 0.331996 -0.142122\n C 3.025777 -0.742673 -0.780283\n C 3.130359 0.688974 -1.245362\n C 4.372080 1.489099 -1.051153\n C 4.304449 2.899874 -0.549030\n C 4.912912 1.828799 0.304229\n H 0.390330 -0.293452 0.020377\n H 2.468215 0.627081 0.870552\n H 2.514130 -1.443161 -1.429085\n H 3.852103 -1.151595 -0.210501\n H 2.610165 0.888082 -2.177964\n H 5.127750 1.300232 -1.808424\n H 3.328346 3.271066 -0.260443\n H 4.957441 3.641587 -0.991953\n H 4.362599 1.510156 1.181161\n H 5.988095 1.825355 0.433577"
  },
  {
    "path": "test/qm7/4281.xyz",
    "content": "17\ncharge = 0\n O 0.818646 0.237980 -0.498060\n C 2.163582 0.039512 -0.170342\n C 2.979506 -0.803014 -1.102858\n C 3.124139 0.698185 -1.097177\n C 2.466586 0.013674 1.293420\n C 1.751490 0.932207 2.232375\n C 1.487866 -0.543710 2.282092\n H 0.356001 -0.594607 -0.366381\n H 2.465331 -1.244062 -1.948164\n H 3.781136 -1.402680 -0.688308\n H 2.696781 1.239785 -1.931114\n H 4.024952 1.129736 -0.678133\n H 3.513323 -0.174000 1.510340\n H 0.973228 1.552899 1.806674\n H 2.313562 1.384750 3.039603\n H 0.524893 -0.883497 1.919617\n H 1.874678 -1.114648 3.116917"
  },
  {
    "path": "test/qm7/4282.xyz",
    "content": "15\ncharge = 0\n O 1.025210 0.435248 -0.192149\n C 2.399142 0.284962 -0.019072\n C 3.123205 -0.821709 -0.722083\n C 3.243976 0.605251 -1.195410\n C 4.524604 1.345399 -1.042803\n C 4.626678 2.573374 -0.260035\n O 5.117816 1.340886 0.246816\n H 0.582737 -0.231270 0.340380\n H 2.786156 0.575731 0.954722\n H 2.534097 -1.494596 -1.332767\n H 3.974531 -1.263833 -0.218174\n H 2.691469 0.839185 -2.099882\n H 5.241295 1.203309 -1.851701\n H 3.736273 2.954257 0.234187\n H 5.388309 3.310295 -0.501929"
  },
  {
    "path": "test/qm7/4283.xyz",
    "content": "15\ncharge = 0\n O 0.945125 0.376442 -0.263771\n C 2.288914 0.152433 0.013229\n C 3.065442 -0.740694 -0.911065\n C 3.255775 0.752525 -0.942758\n C 2.614963 0.130084 1.466369\n C 1.822247 0.866484 2.442332\n O 1.665051 -0.541533 2.285290\n H 0.449408 -0.294335 0.220648\n H 2.509964 -1.185494 -1.726483\n H 3.856732 -1.355234 -0.498349\n H 2.822504 1.292026 -1.775099\n H 4.177303 1.169374 -0.554504\n H 3.653895 -0.093746 1.704713\n H 0.984894 1.463806 2.094721\n H 2.277393 1.175453 3.379596"
  },
  {
    "path": "test/qm7/4284.xyz",
    "content": "17\ncharge = 0\n O 0.817064 0.198092 -1.174809\n C 1.893654 0.029249 -0.307670\n C 2.801767 -1.151443 -0.473744\n C 3.249068 0.227195 -0.880510\n C 4.321489 0.947400 -0.099917\n C 5.700459 0.522152 -0.487427\n C 6.600750 0.009179 0.339001\n H 0.145991 -0.452138 -0.950206\n H 1.726394 0.393682 0.704973\n H 2.560196 -1.850772 -1.264862\n H 3.245289 -1.592848 0.411744\n H 3.249454 0.407331 -1.951231\n H 4.176118 0.778188 0.972055\n H 4.212650 2.026808 -0.267041\n H 5.958844 0.645461 -1.538214\n H 6.384597 -0.132570 1.393849\n H 7.586415 -0.283774 -0.003799"
  },
  {
    "path": "test/qm7/4285.xyz",
    "content": "15\ncharge = 0\n O 0.857127 0.598671 -0.413478\n C 2.192637 0.521842 -0.033917\n C 3.056308 -0.571768 -0.589612\n C 3.197084 0.845720 -1.076211\n C 4.435926 1.638423 -0.732969\n C 4.230971 3.077973 -0.789039\n C 4.050033 4.263267 -0.843678\n H 0.374055 -0.095361 0.043148\n H 2.404402 0.861547 0.978857\n H 2.584161 -1.279782 -1.259409\n H 3.838064 -0.982278 0.039744\n H 2.774532 1.048763 -2.054021\n H 5.248602 1.365121 -1.415483\n H 4.778951 1.364290 0.271108\n H 3.887137 5.313772 -0.890949"
  },
  {
    "path": "test/qm7/4286.xyz",
    "content": "15\ncharge = 0\n O 0.816808 0.386050 -1.056276\n C 2.008637 0.237934 -0.355951\n C 2.877959 -0.953474 -0.612329\n C 3.262866 0.404135 -1.139901\n C 4.442142 1.148214 -0.572652\n C 4.319830 2.634737 -0.766716\n O 5.201920 3.345400 -1.162693\n H 0.177942 -0.239167 -0.702977\n H 1.999204 0.638358 0.656925\n H 2.520210 -1.677106 -1.334137\n H 3.447914 -1.366515 0.211979\n H 3.096375 0.536994 -2.204245\n H 5.387996 0.814214 -1.005898\n H 4.497098 0.970545 0.509959\n H 3.322609 3.057560 -0.513188"
  },
  {
    "path": "test/qm7/4287.xyz",
    "content": "15\ncharge = 0\n O 0.346395 0.480349 -0.969639\n C 1.317891 -0.395839 -0.501769\n C 2.141767 -1.198030 -1.471917\n C 2.732480 -0.023683 -0.770197\n O 3.706448 -0.295057 0.187626\n C 3.769537 0.596802 1.208254\n C 4.729210 0.562965 2.120699\n H -0.390723 -0.035912 -1.307258\n H 1.119150 -0.856855 0.463598\n H 1.934990 -1.086897 -2.528977\n H 2.470029 -2.179833 -1.154290\n H 2.895015 0.880275 -1.351883\n H 2.968654 1.332608 1.228062\n H 5.519146 -0.176603 2.085161\n H 4.725819 1.285600 2.924020"
  },
  {
    "path": "test/qm7/4288.xyz",
    "content": "17\ncharge = 0\n O 0.945566 0.141056 0.072762\n C 2.356668 0.070717 0.059910\n C 2.953358 -1.059973 0.943895\n C 3.721119 -0.201231 1.949464\n C 4.396163 0.827729 1.014764\n C 2.938588 1.278787 0.783133\n C 2.699708 0.912938 2.264095\n H 0.598204 -0.650846 -0.344399\n H 2.719799 0.017938 -0.974670\n H 3.603988 -1.738519 0.386513\n H 2.156611 -1.643822 1.411719\n H 4.271901 -0.717553 2.735630\n H 4.966930 0.453109 0.159961\n H 4.975366 1.575240 1.558575\n H 2.684478 2.254934 0.372245\n H 1.690255 0.625609 2.561894\n H 3.104898 1.666887 2.940709"
  },
  {
    "path": "test/qm7/4289.xyz",
    "content": "15\ncharge = 0\n O 1.149668 0.030113 0.116893\n C 2.348164 0.041315 0.095479\n C 3.313257 -1.146776 0.131254\n C 4.617850 -0.350680 0.073225\n C 4.306407 0.690916 -1.023217\n C 3.289663 1.220089 0.026820\n C 4.343172 0.784242 1.083477\n H 3.153550 -1.807708 -0.724371\n H 3.184464 -1.729256 1.046984\n H 5.551296 -0.910685 0.081742\n H 3.921943 0.339093 -1.983612\n H 5.123202 1.397826 -1.175279\n H 2.841968 2.209755 -0.009210\n H 3.992930 0.519289 2.084017\n H 5.163675 1.500567 1.143916"
  },
  {
    "path": "test/qm7/4290.xyz",
    "content": "15\ncharge = 0\n O 0.993327 0.125659 0.051772\n C 2.394628 0.034147 0.058259\n C 2.984083 -1.096457 0.943406\n C 3.747363 -0.198438 1.921107\n C 4.457136 0.804759 1.002792\n C 2.987935 1.210088 0.836539\n O 2.765313 0.826317 2.216192\n H 0.633561 -0.686341 -0.312539\n H 2.785534 0.006298 -0.967365\n H 3.625301 -1.794178 0.401197\n H 2.190769 -1.647475 1.451262\n H 4.208502 -0.643105 2.802017\n H 5.015116 0.437575 0.138739\n H 5.019789 1.549321 1.563092\n H 2.649134 2.212630 0.582241"
  },
  {
    "path": "test/qm7/4291.xyz",
    "content": "13\ncharge = 0\n O 1.040910 -0.019487 -0.137310\n C 2.235693 -0.036714 -0.121118\n C 3.205474 -1.221549 -0.068178\n C 4.478349 -0.378655 -0.138109\n C 4.203939 0.640192 -1.252208\n C 3.232756 1.120488 -0.162198\n O 4.185513 0.665137 0.837177\n H 3.049237 -1.909271 -0.901952\n H 3.119005 -1.768513 0.872054\n H 5.442712 -0.862479 0.002684\n H 3.807531 0.291872 -2.208077\n H 5.026926 1.341276 -1.383835\n H 2.870556 2.138315 -0.045329"
  },
  {
    "path": "test/qm7/4292.xyz",
    "content": "17\ncharge = 0\n O 1.100982 0.258762 0.524125\n C 2.456219 0.080609 0.142927\n C 2.696000 -1.321945 -0.431936\n C 2.319371 -1.219815 -1.899620\n C 3.359641 -0.683804 -2.834828\n C 2.325129 0.239918 -2.269749\n C 2.702163 1.030375 -1.028419\n H 0.879039 -0.413318 1.173441\n H 3.114930 0.294993 0.995718\n H 2.096551 -2.068137 0.096835\n H 3.744922 -1.611427 -0.305189\n H 1.565553 -1.887142 -2.297908\n H 3.285461 -0.950508 -3.882547\n H 4.377629 -0.594781 -2.466810\n H 1.573856 0.640408 -2.938507\n H 2.093217 1.927071 -0.905513\n H 3.750528 1.343340 -1.053721"
  },
  {
    "path": "test/qm7/4293.xyz",
    "content": "15\ncharge = 0\n O 2.039140 0.083246 1.708819\n C 2.602459 0.052549 0.649875\n C 2.989937 -1.211587 -0.107841\n C 3.964603 -0.764529 -1.163263\n C 5.176261 -0.022674 -0.689067\n C 3.994195 0.747786 -1.191377\n C 3.038422 1.271520 -0.154091\n H 2.075691 -1.622916 -0.551475\n H 3.372395 -1.960522 0.589550\n H 4.035867 -1.326499 -2.085764\n H 6.059604 -0.051455 -1.314446\n H 5.384594 -0.006563 0.376770\n H 4.086922 1.272024 -2.133956\n H 2.140655 1.701443 -0.613459\n H 3.450355 2.030368 0.515225"
  },
  {
    "path": "test/qm7/4294.xyz",
    "content": "13\ncharge = 0\n O 1.596390 0.265090 1.250699\n C 2.364641 0.047979 0.367422\n C 2.967724 -1.286594 -0.042896\n C 3.946490 -0.945324 -1.128944\n C 5.053526 0.014407 -0.775975\n C 3.780179 0.524698 -1.352333\n O 2.840928 1.033560 -0.437208\n H 2.159589 -1.930453 -0.398584\n H 3.401108 -1.764208 0.838097\n H 4.085715 -1.622707 -1.960481\n H 5.928018 0.017803 -1.414368\n H 5.247664 0.223201 0.270466\n H 3.723228 0.999857 -2.321494"
  },
  {
    "path": "test/qm7/4295.xyz",
    "content": "15\ncharge = 0\n O 1.716808 0.262078 1.103118\n C 2.666240 -0.047892 0.103569\n C 2.484822 -1.444810 -0.521375\n C 2.910045 -1.268154 -1.950732\n O 4.142574 -0.567120 -2.095813\n C 2.926512 0.157104 -2.269674\n C 2.513792 0.939664 -1.057290\n H 1.930483 -0.238359 1.894148\n H 3.679258 0.033474 0.510210\n H 1.424432 -1.716290 -0.488171\n H 3.052239 -2.218914 0.002322\n H 2.721684 -2.035842 -2.695396\n H 2.752270 0.537120 -3.271663\n H 1.460328 1.225126 -1.145046\n H 3.097802 1.849936 -0.907208"
  },
  {
    "path": "test/qm7/4296.xyz",
    "content": "13\ncharge = 0\n O 1.602634 0.053149 1.510244\n C 2.387692 0.028668 0.605870\n C 2.940610 -1.236239 -0.046174\n C 4.026320 -0.750142 -0.958094\n O 5.032629 -0.014428 -0.274549\n C 4.041341 0.716409 -0.984754\n C 2.966152 1.257455 -0.091507\n H 2.133853 -1.731790 -0.597116\n H 3.292763 -1.930818 0.719360\n H 4.371668 -1.350212 -1.793810\n H 4.398593 1.278515 -1.841597\n H 2.169506 1.749072 -0.660393\n H 3.332739 1.972040 0.648411"
  },
  {
    "path": "test/qm7/4297.xyz",
    "content": "13\ncharge = 0\n O 1.596809 -0.046632 1.354615\n C 2.418815 -0.045989 0.491528\n C 3.174071 1.054429 -0.240982\n C 4.138357 -0.044756 -0.778051\n C 3.175307 -1.145248 -0.241445\n C 4.424207 -0.044300 -2.193948\n C 4.644150 -0.043954 -3.374639\n H 3.600337 1.849937 0.371004\n H 2.563633 1.497636 -1.031640\n H 5.073170 -0.044348 -0.212578\n H 3.602464 -1.940539 0.370200\n H 2.565365 -1.588799 -1.032293\n H 4.843825 -0.043437 -4.420080"
  },
  {
    "path": "test/qm7/4298.xyz",
    "content": "13\ncharge = 0\n O 1.690214 1.072873 -1.125242\n C 2.523449 0.529664 -0.476560\n C 3.715836 0.999108 0.343032\n C 4.267772 -0.441529 0.270830\n C 2.891847 -0.957492 -0.241789\n C 2.825890 -1.883853 -1.341252\n C 2.784743 -2.632987 -2.278600\n H 3.406758 1.298520 1.348357\n H 4.304601 1.804637 -0.096762\n H 5.036835 -0.552085 -0.492326\n H 4.615989 -0.882256 1.202864\n H 2.284088 -1.314158 0.599178\n H 2.741997 -3.297733 -3.108640"
  },
  {
    "path": "test/qm7/4299.xyz",
    "content": "17\ncharge = 0\n O 1.152368 0.512637 0.044783\n C 2.516033 0.229367 0.177283\n C 3.308393 0.971985 1.289413\n C 4.045343 -0.343737 1.595818\n C 2.918253 -1.101610 0.872292\n C 3.169474 0.374623 -1.156388\n C 2.552945 0.716096 -2.277573\n H 0.742041 0.416136 0.907354\n H 2.631849 1.246473 2.103867\n H 3.887195 1.850143 1.000502\n H 4.220014 -0.587341 2.643650\n H 4.995330 -0.415526 1.064067\n H 2.132892 -1.405515 1.570307\n H 3.172329 -1.950159 0.235860\n H 4.238531 0.175220 -1.164827\n H 1.489359 0.919173 -2.291776\n H 3.098770 0.800944 -3.209845"
  },
  {
    "path": "test/qm7/4300.xyz",
    "content": "15\ncharge = 0\n O 0.889235 0.042469 0.243161\n C 2.290119 0.042583 0.169668\n C 3.077059 1.117262 0.968882\n C 4.127625 0.042723 1.299742\n C 3.077247 -1.031981 0.968817\n C 2.662396 0.042655 -1.238825\n C 3.009947 0.042800 -2.387208\n H 0.647041 0.039965 1.173649\n H 2.501286 1.396101 1.856089\n H 3.382535 2.018616 0.438879\n H 4.547039 0.042706 2.305241\n H 4.943044 0.042797 0.575637\n H 2.501613 -1.310984 1.856084\n H 3.382853 -1.933278 0.438791\n H 3.303858 0.042964 -3.410117"
  },
  {
    "path": "test/qm7/4301.xyz",
    "content": "17\ncharge = 0\n O 0.861794 -0.322122 0.307345\n C 2.238331 -0.138167 0.106398\n C 2.927957 1.090369 0.725911\n C 4.089958 0.164167 1.179327\n C 3.121810 -1.033247 0.972733\n C 5.260516 0.165072 0.262355\n C 6.521081 0.333767 0.638929\n H 0.380064 0.235102 -0.309105\n H 2.491904 -0.239571 -0.956536\n H 2.354650 1.442656 1.585890\n H 3.174207 1.934984 0.079478\n H 4.429920 0.314484 2.205552\n H 2.598940 -1.274571 1.900283\n H 3.521859 -1.948146 0.533766\n H 5.046012 0.013874 -0.795629\n H 6.782859 0.486762 1.681613\n H 7.334727 0.324675 -0.076911"
  },
  {
    "path": "test/qm7/4302.xyz",
    "content": "15\ncharge = 0\n O 1.016962 0.009773 0.169087\n C 2.414909 0.069456 0.093614\n C 3.163145 1.137449 0.912405\n C 4.200106 0.045160 1.296924\n C 3.133187 -1.012675 0.897025\n C 5.385099 0.036344 0.464863\n C 6.364303 0.030290 -0.231790\n H 0.642636 0.636967 -0.454326\n H 2.757307 0.070552 -0.947931\n H 2.570242 1.421151 1.784037\n H 3.533740 2.027596 0.404248\n H 4.495810 0.033264 2.347635\n H 2.530304 -1.288371 1.764264\n H 3.472184 -1.908610 0.378980\n H 7.234375 0.023764 -0.844345"
  },
  {
    "path": "test/qm7/4303.xyz",
    "content": "17\ncharge = 0\n O 1.109046 -0.289338 0.269068\n C 2.474505 0.014077 0.208375\n C 3.040108 1.180168 1.036556\n C 4.252289 0.281574 1.341983\n C 3.378315 -0.949482 0.996031\n C 3.982836 -2.113317 0.305505\n C 3.866849 -3.377278 0.690441\n H 0.634916 0.272221 -0.348898\n H 2.821472 0.079354 -0.832462\n H 2.425062 1.332251 1.926224\n H 3.208088 2.138570 0.542625\n H 4.683222 0.319936 2.342083\n H 5.052685 0.414415 0.610037\n H 2.827024 -1.270522 1.885301\n H 4.563422 -1.884542 -0.588419\n H 3.296603 -3.648074 1.573713\n H 4.331859 -4.185624 0.137938"
  },
  {
    "path": "test/qm7/4304.xyz",
    "content": "15\ncharge = 0\n O 1.008778 -0.148550 0.005622\n C 2.402490 -0.045415 0.025474\n C 3.074137 0.999935 0.934054\n C 4.123076 -0.067670 1.293449\n C 3.111514 -1.148879 0.833980\n C 3.580395 -2.336815 0.160619\n C 3.988380 -3.308264 -0.417022\n H 0.660519 0.393584 -0.705674\n H 2.819388 -0.008494 -0.987735\n H 2.422276 1.220983 1.781911\n H 3.415289 1.932747 0.484029\n H 4.467078 -0.124341 2.325085\n H 4.987330 -0.037320 0.629024\n H 2.457601 -1.417781 1.669788\n H 4.343548 -4.173441 -0.924595"
  },
  {
    "path": "test/qm7/4305.xyz",
    "content": "15\ncharge = 0\n O 0.967408 -0.109094 0.059011\n C 2.361684 0.011735 0.037866\n C 3.034923 1.160688 0.830772\n C 4.141207 0.177194 1.253017\n C 3.221558 -0.989614 0.850248\n C 2.739874 0.031308 -1.424976\n O 3.862880 0.125114 -1.836190\n H 0.672906 -0.126293 0.972870\n H 2.397353 1.450434 1.670506\n H 3.319659 2.053569 0.273258\n H 4.468490 0.215010 2.291859\n H 5.007805 0.246476 0.597601\n H 2.642122 -1.369719 1.696046\n H 3.656732 -1.829968 0.308434\n H 1.869498 -0.050451 -2.109822"
  },
  {
    "path": "test/qm7/4306.xyz",
    "content": "15\ncharge = 0\n O 0.999150 0.220613 0.205866\n C 2.385665 0.103775 0.045279\n C 3.201066 1.079293 0.895773\n C 4.190128 -0.057149 1.194832\n C 3.105368 -1.074391 0.734585\n C 5.394601 -0.111209 0.309544\n O 5.668704 0.683357 -0.548498\n H 0.559347 -0.311405 -0.461740\n H 2.672601 0.174777 -1.010181\n H 2.635823 1.358389 1.786383\n H 3.599192 1.967056 0.406290\n H 4.525133 -0.183112 2.228443\n H 2.521671 -1.433177 1.583587\n H 3.421793 -1.923137 0.123609\n H 6.049459 -0.994290 0.486227"
  },
  {
    "path": "test/qm7/4307.xyz",
    "content": "15\ncharge = 0\n O 0.946811 0.271205 0.180414\n C 2.341300 0.186405 0.136980\n C 3.085946 1.217158 0.984906\n C 4.117672 0.126330 1.340340\n C 3.051319 -0.922745 0.928930\n C 3.493279 -2.157198 0.220957\n O 3.160887 -2.450986 -0.897232\n H 0.585484 -0.334759 -0.472188\n H 2.709837 0.183848 -0.895802\n H 2.481053 1.482045 1.854724\n H 3.437948 2.126203 0.497417\n H 4.487751 0.091746 2.363894\n H 4.968026 0.127276 0.655242\n H 2.457237 -1.205055 1.806140\n H 4.183332 -2.817682 0.792198"
  },
  {
    "path": "test/qm7/4308.xyz",
    "content": "17\ncharge = 0\n O 1.160788 0.187835 0.131345\n C 2.536521 -0.126482 -0.036278\n C 2.778065 -1.619843 -0.288659\n C 2.703138 -1.810161 -1.808428\n C 3.174833 -0.480913 -2.379107\n C 2.160242 0.611630 -2.473762\n C 3.069187 0.553247 -1.285326\n H 0.842754 -0.285271 0.904244\n H 3.095774 0.217187 0.843123\n H 2.086860 -2.255988 0.273350\n H 3.790489 -1.860887 0.051094\n H 1.681350 -2.032918 -2.128344\n H 3.330271 -2.638608 -2.143820\n H 4.013721 -0.470856 -3.064682\n H 1.118267 0.359951 -2.319659\n H 2.336150 1.409495 -3.185451\n H 3.815369 1.329160 -1.168948"
  },
  {
    "path": "test/qm7/4309.xyz",
    "content": "15\ncharge = 0\n O 1.792721 0.268464 1.211467\n C 2.596355 0.086842 0.334674\n C 2.790733 -1.216585 -0.433480\n C 4.234533 -1.180443 -0.938714\n C 4.619351 0.288976 -0.958060\n C 3.688052 1.211943 -1.647633\n C 3.608222 1.062706 -0.142294\n H 2.061375 -1.245022 -1.249289\n H 2.567656 -2.062433 0.216112\n H 4.356370 -1.648990 -1.918562\n H 4.885904 -1.712560 -0.240548\n H 5.668023 0.554359 -0.907481\n H 2.884870 0.806836 -2.252875\n H 4.078393 2.158689 -1.998615\n H 3.854533 1.907199 0.486597"
  },
  {
    "path": "test/qm7/4310.xyz",
    "content": "13\ncharge = 0\n O 1.081883 -0.183579 -0.080732\n C 2.268129 0.013296 0.005319\n C 2.995931 1.263309 -0.325775\n C 4.286841 1.134297 -0.006518\n C 4.602065 -0.221852 0.511365\n C 4.386286 -1.319058 -0.494192\n C 3.302915 -0.963584 0.494740\n H 2.515117 2.119380 -0.778771\n H 5.048811 1.892099 -0.148622\n H 5.336078 -0.356557 1.295266\n H 4.891630 -2.264352 -0.334209\n H 4.255161 -1.032224 -1.530884\n H 3.023565 -1.689965 1.245122"
  },
  {
    "path": "test/qm7/4311.xyz",
    "content": "15\ncharge = 0\n O 0.984233 0.272631 -0.024403\n C 2.394845 0.131915 0.078996\n C 3.091524 1.395039 0.514951\n C 3.602462 1.280456 1.739885\n C 3.414276 -0.080780 2.288242\n C 4.108349 -1.166865 1.501754\n C 2.684526 -0.835892 1.205761\n H 0.795702 0.999796 -0.623230\n H 2.796015 -0.237253 -0.877075\n H 3.173491 2.269466 -0.121387\n H 4.137366 2.061152 2.268960\n H 3.220716 -0.234015 3.342709\n H 4.299234 -2.107789 2.004844\n H 4.876452 -0.856747 0.801833\n H 1.913520 -1.557124 1.443359"
  },
  {
    "path": "test/qm7/4312.xyz",
    "content": "15\ncharge = 0\n O 1.561770 0.550117 0.788425\n C 2.547271 0.000775 -0.054330\n C 2.344489 -1.478730 -0.407243\n C 3.014243 -1.661714 -1.773545\n C 2.860062 -0.307039 -2.418695\n O 1.549619 0.227180 -2.287968\n C 2.554939 0.686013 -1.394367\n H 1.566737 0.068785 1.619379\n H 3.548098 0.149638 0.383881\n H 1.270541 -1.652826 -0.489055\n H 2.743781 -2.150474 0.355226\n H 2.564428 -2.464049 -2.363511\n H 4.081150 -1.886412 -1.671841\n H 3.377422 -0.057747 -3.340378\n H 2.815640 1.736593 -1.474879"
  },
  {
    "path": "test/qm7/4313.xyz",
    "content": "13\ncharge = 0\n O 1.874886 0.250500 1.399899\n C 2.575772 0.021201 0.452890\n C 2.828864 -1.336101 -0.186335\n C 4.211850 -1.228205 -0.840120\n C 4.416574 0.253802 -1.042889\n O 3.319395 0.874034 -1.680795\n C 3.435437 1.018847 -0.264367\n H 2.043962 -1.512767 -0.926515\n H 2.752586 -2.119554 0.566765\n H 4.287389 -1.773908 -1.783013\n H 4.989507 -1.610346 -0.172916\n H 5.392612 0.664828 -1.282001\n H 3.584066 2.021170 0.120308"
  },
  {
    "path": "test/qm7/4314.xyz",
    "content": "11\ncharge = 0\n O 0.962368 -0.017420 -0.136202\n C 2.146124 0.180221 -0.078420\n C 2.844121 1.490055 0.012792\n C 4.163549 1.313132 -0.077585\n C 4.499296 -0.142116 -0.159736\n O 4.084541 -0.856428 1.004255\n C 3.239368 -0.872865 -0.143693\n H 2.314956 2.423161 0.151437\n H 4.914738 2.092458 -0.044914\n H 5.397024 -0.504457 -0.646907\n H 3.062414 -1.833530 -0.613537"
  },
  {
    "path": "test/qm7/4315.xyz",
    "content": "13\ncharge = 0\n O 1.055264 0.031377 -0.062702\n C 2.462095 0.179199 -0.083285\n C 2.953813 1.486572 0.488729\n C 3.651241 1.311965 1.609056\n C 3.774419 -0.135129 1.916755\n O 4.456763 -0.870544 0.887389\n C 3.045590 -0.846780 0.867635\n H 0.664090 0.717303 -0.609230\n H 2.856153 0.021217 -1.097802\n H 2.782201 2.438295 -0.002488\n H 4.111321 2.094428 2.199345\n H 3.913030 -0.513204 2.923239\n H 2.528121 -1.789800 1.012961"
  },
  {
    "path": "test/qm7/4316.xyz",
    "content": "15\ncharge = 0\n O 0.903990 0.101849 -0.114459\n C 2.313845 0.039825 0.017342\n C 2.959578 -1.180879 -0.579841\n C 3.953322 -0.866707 -1.402185\n C 4.143073 0.615976 -1.522997\n C 2.965983 1.168240 -0.755276\n C 2.501289 2.406271 -0.798021\n H 0.513750 -0.462463 0.557482\n H 2.576247 0.116872 1.085642\n H 2.649135 -2.187017 -0.321880\n H 4.581546 -1.581354 -1.921383\n H 4.159683 0.958506 -2.562683\n H 5.097551 0.928307 -1.079590\n H 2.976681 3.170155 -1.403765\n H 1.612726 2.686521 -0.244695"
  },
  {
    "path": "test/qm7/4318.xyz",
    "content": "17\ncharge = 0\n O 1.054742 0.023759 -0.103162\n C 2.455959 0.100329 0.002290\n C 3.001881 1.216762 0.890691\n C 4.423270 0.745350 1.180745\n C 4.273532 -0.769286 1.390074\n C 3.028217 -1.149210 0.623955\n C 2.467332 -2.346065 0.546184\n H 0.753037 0.747444 -0.657074\n H 2.901010 0.212091 -1.001623\n H 2.406577 1.245230 1.809319\n H 2.954363 2.202677 0.421753\n H 4.875778 1.249379 2.036016\n H 5.062653 0.944918 0.315087\n H 4.131429 -0.995864 2.451409\n H 5.152698 -1.329704 1.063740\n H 2.903436 -3.210812 1.034875\n H 1.540776 -2.487598 0.002532"
  },
  {
    "path": "test/qm7/4319.xyz",
    "content": "17\ncharge = 0\n O 1.080712 -0.137008 -0.291093\n C 2.465969 -0.067743 -0.062668\n C 2.916383 1.080526 0.831939\n C 4.270392 0.628868 1.411717\n C 4.342613 -0.890516 1.164497\n C 2.946154 -1.297261 0.696708\n O 2.886063 -2.510614 -0.006150\n H 0.807067 0.652260 -0.764396\n H 3.011459 -0.030962 -1.023004\n H 2.169972 1.192939 1.623941\n H 2.975365 2.034516 0.302674\n H 4.338354 0.870355 2.473581\n H 5.102441 1.141025 0.925042\n H 4.662207 -1.459069 2.038451\n H 5.055260 -1.117780 0.363656\n H 2.277283 -1.430097 1.554166\n H 3.427997 -2.429330 -0.796550"
  },
  {
    "path": "test/qm7/4320.xyz",
    "content": "11\ncharge = 0\n O 1.171322 0.101881 0.578551\n C 2.307806 0.070850 0.213872\n C 3.167761 -1.152301 -0.038953\n C 4.474498 -0.563748 -0.470466\n C 4.489315 0.774549 -0.501136\n C 3.187831 1.313014 -0.093213\n O 2.827622 2.454602 0.000526\n H 2.715383 -1.792906 -0.803029\n H 3.252482 -1.760550 0.867518\n H 5.322485 -1.187473 -0.731016\n H 5.326495 1.399193 -0.782373"
  },
  {
    "path": "test/qm7/4321.xyz",
    "content": "13\ncharge = 0\n O 1.063404 -0.060437 0.531520\n C 2.211212 0.001488 0.201743\n C 3.092431 1.218847 0.085584\n C 4.237645 0.789796 -0.838437\n C 4.447717 -0.700972 -0.550534\n C 3.077708 -1.225878 -0.204725\n O 2.683087 -2.354505 -0.227651\n H 3.470631 1.440492 1.091912\n H 2.530105 2.091226 -0.247522\n H 5.142333 1.377810 -0.685555\n H 3.937749 0.923637 -1.881287\n H 5.079064 -0.837712 0.336905\n H 4.902703 -1.269991 -1.361352"
  },
  {
    "path": "test/qm7/4322.xyz",
    "content": "13\ncharge = 0\n O 0.936781 -0.233705 0.111074\n C 2.333492 -0.184426 0.053003\n C 2.977053 -1.299009 -0.710443\n C 3.934195 -0.856001 -1.522568\n C 4.063923 0.638510 -1.507473\n C 2.840000 1.040582 -0.708606\n O 2.265472 2.093697 -0.721175\n H 0.629525 0.681886 0.086459\n H 2.758211 -0.139705 1.073520\n H 2.703960 -2.335948 -0.562716\n H 4.564618 -1.489049 -2.135037\n H 4.062099 1.110031 -2.493763\n H 4.970172 0.983226 -0.993366"
  },
  {
    "path": "test/qm7/4323.xyz",
    "content": "15\ncharge = 0\n O 0.995559 0.112871 0.133351\n C 2.405023 -0.006040 0.078352\n C 2.846217 -1.229357 -0.744669\n C 3.217164 -0.645800 -2.074912\n C 3.224369 0.682778 -2.058284\n C 2.922450 1.224088 -0.693904\n O 4.059336 1.832497 -0.103401\n H 0.640988 -0.661997 0.575826\n H 2.831507 -0.003422 1.088089\n H 2.029488 -1.954574 -0.823490\n H 3.691306 -1.761859 -0.292331\n H 3.454497 -1.257518 -2.938551\n H 3.470628 1.324466 -2.896015\n H 2.143012 1.989859 -0.690978\n H 4.827656 1.301810 -0.333386"
  },
  {
    "path": "test/qm7/4324.xyz",
    "content": "13\ncharge = 0\n O 1.331044 -0.294547 0.609619\n C 2.574206 -0.176138 -0.013326\n C 2.899304 -1.294073 -0.998448\n C 3.556641 -0.569886 -2.134382\n C 3.445783 0.760351 -2.053321\n C 2.678267 1.096268 -0.849643\n O 2.151395 2.138083 -0.540532\n H 1.018587 0.608636 0.757176\n H 3.385004 -0.116925 0.732865\n H 1.971032 -1.771005 -1.330641\n H 3.533303 -2.080978 -0.583093\n H 4.050037 -1.097772 -2.943183\n H 3.792516 1.488885 -2.773683"
  },
  {
    "path": "test/qm7/4325.xyz",
    "content": "15\ncharge = 0\n O 1.003541 -0.117264 0.049817\n C 2.396456 -0.035614 0.107197\n C 2.992148 1.069733 0.972144\n C 4.408813 0.566141 1.259297\n C 4.226341 -0.932432 1.495296\n C 2.990547 -1.314230 0.702153\n O 2.538378 -2.415237 0.572832\n H 0.674419 0.586664 -0.513365\n H 2.837051 0.032742 -0.904001\n H 2.410550 1.134362 1.897811\n H 2.972669 2.050285 0.492331\n H 4.873594 1.078420 2.102239\n H 5.047659 0.736549 0.387337\n H 4.002908 -1.146359 2.546416\n H 5.077727 -1.556867 1.220386"
  },
  {
    "path": "test/qm7/4326.xyz",
    "content": "13\ncharge = 0\n O 0.939843 -0.119884 0.129877\n C 2.288986 -0.045930 0.009737\n C 2.967141 1.166175 -0.055814\n C 4.348199 1.179459 -0.178502\n C 5.061692 -0.007669 -0.236621\n C 4.376382 -1.213738 -0.170457\n C 2.997768 -1.240444 -0.047937\n H 0.575240 0.769129 0.158069\n H 2.412668 2.099555 -0.010682\n H 4.867630 2.129895 -0.228814\n H 6.140493 0.006092 -0.332470\n H 4.921597 -2.149986 -0.214744\n H 2.453951 -2.176073 0.004459"
  },
  {
    "path": "test/qm7/4327.xyz",
    "content": "19\ncharge = 0\n O 1.102943 0.128452 0.062357\n C 2.522113 0.050952 0.007813\n C 2.993176 -1.348312 -0.373953\n C 2.588267 -1.724069 -1.792728\n C 3.080915 -0.688369 -2.795742\n C 2.583352 0.704617 -2.431013\n C 2.983231 1.080857 -1.010350\n H 0.787999 -0.549591 0.665549\n H 2.938001 0.313801 0.991481\n H 2.601689 -2.076428 0.346960\n H 4.085458 -1.380750 -0.278707\n H 1.496556 -1.789213 -1.850568\n H 2.977503 -2.715847 -2.041577\n H 2.758186 -0.955797 -3.806434\n H 4.179033 -0.690805 -2.808116\n H 1.492356 0.733521 -2.514382\n H 2.974363 1.446130 -3.134061\n H 2.570701 2.055875 -0.736791\n H 4.074229 1.162145 -0.941538"
  },
  {
    "path": "test/qm7/4328.xyz",
    "content": "17\ncharge = 0\n O 1.138354 0.051743 0.142610\n C 2.337161 0.025942 0.008700\n C 3.117157 -1.266087 -0.055517\n C 4.090337 -1.286736 -1.235648\n C 4.975740 -0.049699 -1.250795\n C 4.138818 1.220280 -1.284642\n C 3.166463 1.283365 -0.105337\n H 2.410967 -2.096996 -0.085288\n H 3.688179 -1.345899 0.879196\n H 3.519275 -1.333663 -2.170131\n H 4.696114 -2.196184 -1.196562\n H 5.648035 -0.079550 -2.112994\n H 5.612941 -0.044563 -0.357475\n H 3.569289 1.252708 -2.220674\n H 4.779320 2.106469 -1.280650\n H 2.492892 2.139150 -0.168067\n H 3.740852 1.377489 0.825974"
  },
  {
    "path": "test/qm7/4329.xyz",
    "content": "15\ncharge = 0\n O 1.008578 0.004523 0.834886\n C 2.056955 -0.049503 0.242350\n C 2.765314 1.171965 -0.280279\n C 4.230718 1.203954 0.153167\n C 4.898911 -0.118986 -0.049383\n C 4.231730 -1.262277 -0.157604\n C 2.742399 -1.366390 -0.046147\n H 2.217964 2.060794 0.034734\n H 2.728823 1.116150 -1.375777\n H 4.302939 1.495711 1.208760\n H 4.761291 1.982158 -0.403432\n H 5.983600 -0.129381 -0.101581\n H 4.776561 -2.189816 -0.307912\n H 2.446481 -2.077724 0.730636\n H 2.315115 -1.758378 -0.980228"
  },
  {
    "path": "test/qm7/4330.xyz",
    "content": "15\ncharge = 0\n O 0.888258 0.019050 0.216418\n C 2.085065 0.054542 0.030793\n C 2.805919 1.333614 -0.330309\n C 4.238395 1.353250 0.181674\n C 5.007983 0.130100 -0.293313\n C 4.235893 -1.129677 -0.083136\n C 2.912543 -1.161575 0.094676\n H 2.216869 2.173611 0.041112\n H 2.799102 1.398249 -1.426844\n H 4.226548 1.358653 1.276973\n H 4.744112 2.269671 -0.132689\n H 5.973851 0.057018 0.215913\n H 5.247988 0.219043 -1.362796\n H 4.794878 -2.062352 -0.080717\n H 2.381006 -2.091576 0.265237"
  },
  {
    "path": "test/qm7/4331.xyz",
    "content": "15\ncharge = 0\n O 0.962024 0.011458 -0.548557\n C 2.334038 0.067690 -0.156171\n C 2.632292 1.301750 0.637417\n C 3.168950 1.288353 1.850414\n C 3.541068 0.034405 2.564226\n C 3.171266 -1.198480 1.812854\n C 2.626664 -1.183171 0.603738\n H 0.794781 0.734525 -1.159089\n H 2.953676 0.072269 -1.069332\n H 2.383272 2.249907 0.166292\n H 3.355232 2.225798 2.366900\n H 3.065483 0.018639 3.554823\n H 4.619186 0.033853 2.780082\n H 3.361808 -2.149761 2.301352\n H 2.358780 -2.109335 0.105372"
  },
  {
    "path": "test/qm7/4332.xyz",
    "content": "15\ncharge = 0\n O 1.039999 -0.097053 0.596297\n C 2.323864 -0.017449 0.006592\n C 2.495250 1.233536 -0.841562\n C 3.725416 1.157248 -1.697264\n C 4.159075 -0.023678 -2.143910\n C 3.443662 -1.247319 -1.799035\n C 2.543291 -1.249729 -0.814885\n H 0.932744 0.651531 1.188420\n H 3.095832 -0.012096 0.798662\n H 2.518121 2.119860 -0.200440\n H 1.610091 1.333707 -1.488713\n H 4.210935 2.078264 -2.001297\n H 5.018594 -0.083952 -2.802553\n H 3.655821 -2.153928 -2.355205\n H 1.996496 -2.141233 -0.528815"
  },
  {
    "path": "test/qm7/4333.xyz",
    "content": "15\ncharge = 0\n O 1.183832 0.068897 -0.587052\n C 2.442770 -0.119128 0.032610\n C 2.555957 -1.408161 0.868404\n C 3.179408 -0.979130 2.175614\n C 3.702158 -1.765808 3.115056\n C 3.114878 0.476060 2.202614\n C 2.686516 0.964616 1.037245\n H 1.125737 -0.521683 -1.342033\n H 3.231842 -0.084352 -0.734965\n H 3.118864 -2.202498 0.374527\n H 1.539708 -1.773189 1.046918\n H 3.718504 -2.844545 3.010901\n H 4.132607 -1.348843 4.018454\n H 3.402145 1.064042 3.066188\n H 2.551763 2.010021 0.789330"
  },
  {
    "path": "test/qm7/4334.xyz",
    "content": "17\ncharge = 0\n O 1.264114 -0.102871 0.950481\n C 2.446030 -0.032216 0.174584\n C 2.440766 1.146014 -0.784426\n C 3.742465 1.210335 -1.574365\n C 4.145532 -0.136525 -2.087638\n C 3.606073 -1.271793 -1.656494\n C 2.559181 -1.336661 -0.588694\n H 1.176538 0.717284 1.443005\n H 3.323005 0.060641 0.835432\n H 2.284084 2.079248 -0.231851\n H 1.591507 1.028619 -1.466239\n H 4.548151 1.618562 -0.949372\n H 3.640684 1.910450 -2.410157\n H 4.916809 -0.168712 -2.852192\n H 3.933711 -2.214140 -2.086183\n H 2.775403 -2.153143 0.107362\n H 1.579446 -1.567702 -1.026254"
  },
  {
    "path": "test/qm7/4335.xyz",
    "content": "17\ncharge = 0\n O 1.028349 -0.094757 -0.082656\n C 2.423754 -0.051649 0.113243\n C 2.918963 1.096349 0.990811\n C 4.301979 0.626711 1.435254\n C 4.180420 -0.881881 1.517196\n C 5.071156 -1.700096 2.059995\n C 2.879931 -1.288969 0.872958\n H 0.766110 0.677869 -0.589030\n H 2.941413 -0.010662 -0.857803\n H 2.243487 1.179730 1.848452\n H 2.930769 2.059899 0.475213\n H 4.631050 1.072585 2.375863\n H 5.052403 0.888576 0.680666\n H 5.976719 -1.323588 2.523900\n H 4.927605 -2.775145 2.062429\n H 2.125207 -1.498719 1.640739\n H 2.965005 -2.178254 0.246579"
  },
  {
    "path": "test/qm7/4336.xyz",
    "content": "17\ncharge = 0\n O 1.094171 -0.267333 0.601173\n C 2.408110 -0.048274 0.110638\n C 2.491437 1.161815 -0.806233\n C 3.831370 1.193359 -1.526053\n C 4.006113 -0.038337 -2.406657\n C 3.532187 -1.287107 -1.731158\n C 2.823364 -1.292992 -0.608204\n H 0.828817 0.510640 1.098624\n H 3.089456 0.104272 0.965434\n H 2.338169 2.080851 -0.229972\n H 1.673346 1.089665 -1.531226\n H 4.637325 1.222477 -0.783632\n H 3.925400 2.104103 -2.123284\n H 5.055641 -0.152125 -2.698833\n H 3.453847 0.087029 -3.347941\n H 3.784198 -2.232843 -2.203542\n H 2.503748 -2.227419 -0.157144"
  },
  {
    "path": "test/qm7/4337.xyz",
    "content": "11\ncharge = 0\n O 0.999395 0.084089 0.138259\n C 2.179218 -0.059760 -0.001918\n O 2.966283 1.094100 -0.070854\n C 4.289772 1.049262 -0.226032\n C 4.981239 -0.098075 -0.329362\n C 4.249041 -1.317976 -0.268227\n C 2.908088 -1.301577 -0.111623\n H 4.729302 2.038755 -0.257656\n H 6.054161 -0.076139 -0.453984\n H 4.774812 -2.263385 -0.348276\n H 2.314499 -2.204213 -0.060418"
  },
  {
    "path": "test/qm7/4338.xyz",
    "content": "15\ncharge = 0\n O 1.331706 0.272468 0.729095\n C 2.350312 0.170133 0.107408\n C 3.045992 -1.158862 -0.085791\n C 4.066612 -1.212595 -1.209467\n C 4.913559 0.043532 -1.157388\n C 4.016089 1.247159 -1.304427\n O 2.934952 1.284617 -0.368716\n H 2.262716 -1.910904 -0.186126\n H 3.537814 -1.358819 0.873648\n H 3.558554 -1.268931 -2.178573\n H 4.677543 -2.113973 -1.121151\n H 5.657287 0.064192 -1.958612\n H 5.457079 0.094716 -0.207578\n H 3.583600 1.274610 -2.311460\n H 4.559005 2.180368 -1.148141"
  },
  {
    "path": "test/qm7/4339.xyz",
    "content": "13\ncharge = 0\n O 0.924840 0.172444 -0.076946\n C 2.119394 0.092437 -0.076816\n C 2.824555 -1.241757 -0.076012\n C 4.310669 -1.189444 -0.078398\n C 4.959333 -0.037512 -0.081054\n C 4.265178 1.271945 -0.082045\n O 2.842994 1.223217 -0.080123\n H 2.442342 -1.792764 -0.942418\n H 2.445054 -1.790091 0.793280\n H 4.852323 -2.129767 -0.077973\n H 6.043783 0.001867 -0.082834\n H 4.555818 1.856772 -0.962577\n H 4.558107 1.859363 0.796006"
  },
  {
    "path": "test/qm7/4340.xyz",
    "content": "13\ncharge = 0\n O 0.956074 -0.148683 0.672541\n C 2.085499 -0.090654 0.294283\n C 2.784491 1.159593 -0.165856\n C 4.247928 1.216137 0.253226\n C 4.885042 -0.100528 -0.041103\n C 4.150654 -1.201871 -0.070467\n O 2.807942 -1.245569 0.211137\n H 2.202770 2.008973 0.188965\n H 2.725547 1.151341 -1.261108\n H 4.334457 1.453349 1.320989\n H 4.753512 2.024217 -0.280444\n H 5.947505 -0.177984 -0.232339\n H 4.531568 -2.192040 -0.281644"
  },
  {
    "path": "test/qm7/4341.xyz",
    "content": "17\ncharge = 0\n O 1.042054 0.171653 0.160933\n C 2.450419 0.074228 0.060942\n C 2.904309 -1.336409 -0.298396\n C 2.521125 -1.675056 -1.731445\n C 3.027908 -0.590933 -2.664663\n O 2.526646 0.676451 -2.307331\n C 2.903133 1.053263 -1.007580\n H 0.738585 -0.481267 0.796747\n H 2.918164 0.382899 1.008424\n H 2.480850 -2.057895 0.409353\n H 3.993499 -1.390295 -0.182649\n H 1.433219 -1.737003 -1.822020\n H 2.934970 -2.643833 -2.026626\n H 2.707030 -0.768586 -3.693021\n H 4.131653 -0.572200 -2.653389\n H 2.453350 2.030568 -0.823682\n H 3.999086 1.154413 -0.941717"
  },
  {
    "path": "test/qm7/4342.xyz",
    "content": "15\ncharge = 0\n O 1.198142 0.111721 0.641590\n C 2.328902 0.021214 0.236133\n C 3.029035 -1.302341 0.048551\n C 4.051891 -1.280542 -1.082805\n C 4.873290 -0.009357 -1.024919\n O 4.044541 1.127217 -1.124897\n C 3.167295 1.257636 -0.034435\n H 2.275711 -2.083314 -0.066213\n H 3.543865 -1.494528 1.000385\n H 3.541710 -1.319043 -2.049856\n H 4.705175 -2.155975 -1.025591\n H 5.571961 0.049540 -1.861277\n H 5.458133 0.031101 -0.091145\n H 2.502255 2.097152 -0.236384\n H 3.726394 1.479310 0.892673"
  },
  {
    "path": "test/qm7/4343.xyz",
    "content": "13\ncharge = 0\n O 1.190645 -0.065907 0.723956\n C 2.270421 -0.034378 0.203159\n C 3.031622 1.241148 -0.136477\n C 4.346065 0.820874 -0.783289\n C 4.360036 -0.702273 -0.822967\n O 5.254554 -1.364595 -1.269403\n C 3.082515 -1.239936 -0.216482\n H 3.162266 1.813400 0.785177\n H 2.399799 1.850230 -0.787443\n H 5.229483 1.154109 -0.233319\n H 4.466125 1.187604 -1.805581\n H 3.295210 -1.888118 0.638774\n H 2.532958 -1.853449 -0.936504"
  },
  {
    "path": "test/qm7/4344.xyz",
    "content": "15\ncharge = 0\n O 1.070989 -0.001419 -0.009687\n C 2.474613 0.039527 0.096613\n C 3.011686 1.172340 0.978357\n C 4.403951 0.701194 1.377588\n C 4.300579 -0.817160 1.409334\n O 5.126809 -1.564799 1.854909\n C 2.981117 -1.218108 0.778979\n H 0.773470 0.789333 -0.467283\n H 2.928297 0.116922 -0.903418\n H 2.364540 1.247614 1.857914\n H 3.004048 2.140768 0.473084\n H 4.775254 1.087721 2.327448\n H 5.152198 0.953491 0.616979\n H 2.288903 -1.479650 1.589268\n H 3.084554 -2.093296 0.138025"
  },
  {
    "path": "test/qm7/4345.xyz",
    "content": "17\ncharge = 0\n O 1.263813 -0.186868 0.932356\n C 2.339327 0.038287 0.032960\n C 3.225101 1.224025 0.472982\n C 4.426114 0.613599 1.213680\n C 4.096638 -0.873907 1.368684\n O 5.215077 -1.709570 1.547935\n C 3.251995 -1.169236 0.132929\n H 0.714926 0.600992 0.951496\n H 1.948173 0.180181 -0.982027\n H 2.646658 1.898178 1.109818\n H 3.546859 1.807869 -0.392572\n H 4.639394 1.092892 2.169956\n H 5.333721 0.701029 0.605280\n H 3.481992 -1.027054 2.259021\n H 5.789929 -1.609803 0.783208\n H 2.695639 -2.104970 0.193584\n H 3.904843 -1.209924 -0.748181"
  },
  {
    "path": "test/qm7/4346.xyz",
    "content": "11\ncharge = 0\n O 1.363212 -0.022330 0.850527\n C 2.381680 0.079197 0.259102\n C 3.375511 1.168109 -0.088812\n C 4.139339 0.020369 -0.765967\n O 3.079180 -0.909357 -0.374871\n C 4.331298 0.093193 -2.195866\n C 4.505915 0.173898 -3.379595\n H 3.861917 1.630323 0.768607\n H 2.983589 1.929353 -0.760938\n H 5.066801 -0.261238 -0.263175\n H 4.656458 0.237372 -4.431901"
  },
  {
    "path": "test/qm7/4347.xyz",
    "content": "13\ncharge = 0\n O 0.965920 -0.101233 -0.138597\n C 2.373152 -0.069120 0.049204\n C 3.111362 -1.271970 -0.462129\n C 3.900581 -0.878328 -1.452083\n O 3.854853 0.459385 -1.716490\n C 2.962296 1.017039 -0.826328\n C 2.703305 2.312619 -0.815658\n H 0.601950 -0.760268 0.459355\n H 2.593915 0.130118 1.107019\n H 3.010170 -2.279282 -0.089145\n H 4.577801 -1.435668 -2.082969\n H 3.169862 2.986101 -1.522126\n H 1.992721 2.707197 -0.103353"
  },
  {
    "path": "test/qm7/4348.xyz",
    "content": "15\ncharge = 0\n O 0.920393 0.032531 -0.045157\n C 2.320952 0.114609 -0.030454\n C 2.916958 1.219762 0.838229\n C 4.279634 0.637615 1.160259\n O 4.081602 -0.775528 1.227187\n C 2.929503 -1.116155 0.590543\n C 2.449664 -2.350226 0.557561\n H 0.583263 0.680967 -0.667391\n H 2.709372 0.208103 -1.056547\n H 2.308356 1.314123 1.741140\n H 2.972091 2.189589 0.341606\n H 4.687318 0.965816 2.117061\n H 5.012868 0.858715 0.375389\n H 2.959822 -3.166444 1.051029\n H 1.518704 -2.536878 0.042365"
  },
  {
    "path": "test/qm7/4349.xyz",
    "content": "11\ncharge = 0\n O 0.913242 0.096624 0.061729\n C 2.128088 0.107485 -0.031782\n C 2.925614 1.329526 -0.087056\n C 4.258415 1.278678 -0.189974\n O 4.962446 0.132825 -0.249973\n C 4.278006 -1.025441 -0.203078\n C 2.946272 -1.100111 -0.100873\n H 2.423776 2.287358 -0.043577\n H 4.909843 2.141776 -0.235807\n H 4.944010 -1.876761 -0.258661\n H 2.460797 -2.066769 -0.068339"
  },
  {
    "path": "test/qm7/4350.xyz",
    "content": "17\ncharge = 0\n O 1.069308 0.022384 0.173849\n C 2.485051 -0.060214 0.093486\n C 2.945577 -1.452204 -0.327625\n C 2.557375 -1.738962 -1.767432\n O 3.067710 -0.758841 -2.641763\n C 2.547480 0.519296 -2.341771\n C 2.929784 0.961526 -0.940011\n H 0.760816 -0.644711 0.792327\n H 2.924841 0.193642 1.068052\n H 2.518132 -2.211765 0.337650\n H 4.034282 -1.512607 -0.227578\n H 1.462044 -1.786484 -1.858401\n H 2.966944 -2.695321 -2.099000\n H 1.453378 0.510695 -2.446648\n H 2.956167 1.201465 -3.089784\n H 2.477322 1.930432 -0.711837\n H 4.016478 1.074359 -0.880624"
  },
  {
    "path": "test/qm7/4351.xyz",
    "content": "15\ncharge = 0\n O 1.144304 -0.005093 0.229125\n C 2.339389 -0.023362 0.071246\n C 3.137993 -1.299335 -0.026220\n C 4.114913 -1.231786 -1.199398\n O 4.916474 -0.078106 -1.141532\n C 4.145042 1.093200 -1.240318\n C 3.170743 1.227271 -0.070681\n H 2.457519 -2.147652 -0.115361\n H 3.713332 -1.409440 0.900234\n H 3.557717 -1.254714 -2.148515\n H 4.792111 -2.087316 -1.187856\n H 3.588188 1.097143 -2.189904\n H 4.844180 1.930777 -1.258582\n H 2.512439 2.089275 -0.189911\n H 3.749175 1.354949 0.851582"
  },
  {
    "path": "test/qm7/4352.xyz",
    "content": "11\ncharge = 0\n O 1.107040 0.069412 -0.570049\n C 2.264259 0.050259 -0.243869\n C 3.136835 -1.171746 -0.045305\n C 4.480531 -0.600018 0.356840\n O 5.481460 -1.214091 0.615629\n C 4.344072 0.880064 0.376313\n C 3.103094 1.244181 0.039946\n H 3.212637 -1.760633 -0.962448\n H 2.734223 -1.827198 0.730559\n H 5.173431 1.526070 0.635985\n H 2.707508 2.249599 -0.032402"
  },
  {
    "path": "test/qm7/4353.xyz",
    "content": "13\ncharge = 0\n O 0.944692 0.070542 0.482260\n C 2.117856 0.084469 0.179090\n C 2.824739 1.348882 -0.270792\n C 4.291071 1.293553 0.084936\n O 4.930839 0.117804 -0.421013\n C 4.251546 -1.011574 -0.236001\n C 2.959754 -1.101752 0.127224\n H 2.348503 2.216008 0.189440\n H 2.693078 1.434880 -1.355643\n H 4.416131 1.284000 1.174765\n H 4.851640 2.132989 -0.324913\n H 4.871641 -1.883858 -0.417702\n H 2.511029 -2.072253 0.291140"
  },
  {
    "path": "test/qm7/4354.xyz",
    "content": "13\ncharge = 0\n O 0.852150 -0.022159 -0.273625\n C 2.280253 0.024931 -0.162534\n C 2.740416 1.226529 0.597326\n C 3.301847 1.140949 1.798023\n O 3.585927 -0.021974 2.432747\n C 3.282336 -1.159836 1.760289\n C 2.713067 -1.201781 0.561539\n H 0.579677 0.626929 -0.928547\n H 2.696880 0.029493 -1.180703\n H 2.581203 2.213113 0.177308\n H 3.608392 1.993452 2.390007\n H 3.578273 -2.035513 2.322722\n H 2.517059 -2.167222 0.112647"
  },
  {
    "path": "test/qm7/4355.xyz",
    "content": "13\ncharge = 0\n O 1.137115 0.054533 -0.474678\n C 2.486626 -0.055816 -0.072345\n C 2.845158 -1.342354 0.674113\n C 3.584230 -0.884261 1.924441\n O 4.189098 -1.589064 2.691042\n C 3.416111 0.580620 2.006437\n C 2.787602 1.028133 0.921023\n H 0.989466 -0.536993 -1.216721\n H 3.146028 0.078911 -0.943307\n H 3.447299 -2.054866 0.108662\n H 1.925691 -1.844799 0.987340\n H 3.773950 1.164298 2.844232\n H 2.513927 2.056247 0.714270"
  },
  {
    "path": "test/qm7/4356.xyz",
    "content": "15\ncharge = 0\n O 1.038201 0.092906 0.031749\n C 2.458120 0.006841 0.053934\n C 2.982794 -1.266731 0.730658\n C 3.318514 -0.879975 2.179696\n O 4.476523 -1.506290 2.695340\n C 3.406953 0.618734 2.109419\n C 2.963074 1.097670 0.955003\n H 0.711920 -0.516929 -0.635067\n H 2.841059 0.112605 -0.970107\n H 3.908363 -1.591026 0.245160\n H 2.269194 -2.089541 0.658836\n H 2.522095 -1.176820 2.869704\n H 5.228772 -1.212667 2.172314\n H 3.773725 1.206822 2.943295\n H 2.887984 2.144302 0.685457"
  },
  {
    "path": "test/qm7/4357.xyz",
    "content": "15\ncharge = 0\n O 0.909942 0.031772 -0.350593\n C 2.266647 -0.075043 0.070573\n C 3.080564 1.156142 -0.316701\n C 3.421837 1.088378 -1.787516\n O 4.234319 -0.043838 -2.076236\n C 3.801686 -1.185970 -1.511963\n C 2.873552 -1.281589 -0.560262\n H 0.475963 0.684011 0.207361\n H 2.296589 -0.196699 1.162734\n H 4.001019 1.193094 0.275004\n H 2.515111 2.069063 -0.108083\n H 3.989740 1.955699 -2.124192\n H 2.499024 1.010962 -2.375329\n H 4.312964 -2.049348 -1.923353\n H 2.579944 -2.263933 -0.213935"
  },
  {
    "path": "test/qm7/4358.xyz",
    "content": "11\ncharge = 0\n O 1.043084 -0.009111 0.562103\n C 2.199788 -0.063030 0.319558\n C 3.309033 0.909963 -0.028878\n O 4.238770 -0.178692 -0.106813\n C 3.263641 -1.184353 0.232123\n C 3.063297 -2.202855 -0.771139\n C 2.867001 -3.043487 -1.604337\n H 3.554871 1.631054 0.757950\n H 3.181693 1.430452 -0.983978\n H 3.475451 -1.634831 1.210522\n H 2.699060 -3.790201 -2.344512"
  },
  {
    "path": "test/qm7/4359.xyz",
    "content": "15\ncharge = 0\n O 1.055591 0.634471 -0.052135\n C 2.396180 0.258575 0.011150\n C 3.265537 0.854889 1.143520\n O 3.746026 -0.443199 1.504698\n C 2.743863 -1.079133 0.706308\n C 3.021164 0.394003 -1.334169\n C 2.398499 0.808453 -2.426357\n H 0.668712 0.541606 0.822304\n H 2.659751 1.306836 1.941347\n H 4.071625 1.537727 0.864399\n H 1.912877 -1.461586 1.315393\n H 3.148061 -1.886179 0.090464\n H 4.072441 0.118183 -1.367914\n H 1.351707 1.085530 -2.404117\n H 2.922364 0.880641 -3.371971"
  },
  {
    "path": "test/qm7/4360.xyz",
    "content": "13\ncharge = 0\n O 0.814574 0.049501 0.180428\n C 2.203000 0.048262 -0.033970\n C 2.988764 1.073917 0.815151\n O 3.443635 0.046527 1.703401\n C 2.986819 -0.979405 0.814485\n C 2.450005 0.048497 -1.462907\n C 2.700631 0.048699 -2.635668\n H 0.661432 0.049315 1.130761\n H 2.369600 1.824269 1.315601\n H 3.814989 1.557980 0.286143\n H 2.366213 -1.728899 1.314442\n H 3.812119 -1.464713 0.285175\n H 2.910818 0.048841 -3.679252"
  },
  {
    "path": "test/qm7/4361.xyz",
    "content": "15\ncharge = 0\n O 1.060430 0.071721 0.222078\n C 2.417013 0.014822 -0.060525\n C 2.900007 -0.425253 -1.423342\n O 1.988471 -0.778538 -2.409113\n C 2.931292 1.018244 -1.053294\n C 4.172497 1.779329 -0.810232\n C 5.396884 1.412866 -1.165058\n H 0.743461 -0.817539 0.402078\n H 3.065388 -0.214979 0.783812\n H 3.845951 -0.962442 -1.451248\n H 1.673161 -1.668990 -2.233027\n H 2.111553 1.576021 -1.499434\n H 4.038479 2.720232 -0.279691\n H 5.585168 0.491629 -1.706226\n H 6.256538 2.030076 -0.932966"
  },
  {
    "path": "test/qm7/4362.xyz",
    "content": "13\ncharge = 0\n O 0.956591 0.053120 -0.116702\n C 2.343358 -0.028935 0.008978\n C 3.059038 -0.768249 -1.071586\n O 2.316232 -1.395457 -2.049097\n C 3.111002 0.753983 -1.026935\n C 4.311959 1.434471 -0.665749\n C 5.334648 1.982527 -0.351809\n H 0.566405 -0.658593 0.400167\n H 2.731388 -0.032602 1.023054\n H 3.973475 -1.299217 -0.837053\n H 1.403484 -1.097836 -1.943525\n H 2.482050 1.238020 -1.768549\n H 6.237959 2.475068 -0.080603"
  },
  {
    "path": "test/qm7/4363.xyz",
    "content": "15\ncharge = 0\n O 0.815969 -0.130291 0.414598\n C 2.172801 0.012474 0.117997\n C 2.968947 1.134904 0.789580\n O 3.970660 0.196709 1.206911\n C 3.101214 -0.917375 0.913507\n C 3.779512 -2.035751 0.218488\n C 3.635285 -3.309653 0.555358\n H 0.292100 0.223867 -0.306518\n H 2.364234 -0.049843 -0.958377\n H 2.431523 1.569184 1.641227\n H 3.382685 1.928966 0.162204\n H 2.591346 -1.270316 1.819974\n H 4.408553 -1.755334 -0.623861\n H 3.021896 -3.601686 1.402027\n H 4.118176 -4.104563 -0.000905"
  },
  {
    "path": "test/qm7/4364.xyz",
    "content": "13\ncharge = 0\n O 1.029859 0.405172 0.118986\n C 2.404120 0.202620 0.042672\n C 3.232126 1.099582 0.952191\n O 3.980379 -0.026059 1.439585\n C 3.030491 -0.946517 0.873464\n C 3.622903 -2.067997 0.178339\n C 4.087009 -2.995574 -0.426605\n H 0.596251 -0.094388 -0.577320\n H 2.767369 0.189752 -0.989059\n H 2.623631 1.560387 1.738462\n H 3.873390 1.849206 0.484362\n H 2.322751 -1.299591 1.635440\n H 4.509129 -3.818701 -0.953427"
  },
  {
    "path": "test/qm7/4365.xyz",
    "content": "15\ncharge = 0\n O 1.109414 0.115508 0.189886\n C 2.491888 -0.128885 0.009545\n C 2.824047 -1.583391 -0.342537\n O 2.881020 -1.674291 -1.755223\n C 3.255547 -0.419317 -2.251222\n C 2.147811 0.554310 -2.445825\n C 3.001696 0.617765 -1.205097\n H 0.811366 -0.381910 0.955542\n H 3.046583 0.184407 0.903053\n H 2.068296 -2.286163 0.018451\n H 3.797047 -1.858548 0.089876\n H 4.135078 -0.423209 -2.885800\n H 1.137107 0.183474 -2.337489\n H 2.282953 1.347578 -3.171309\n H 3.661137 1.463163 -1.061861"
  },
  {
    "path": "test/qm7/4366.xyz",
    "content": "13\ncharge = 0\n O 1.491386 0.231792 0.903529\n C 2.525768 0.064948 0.316302\n C 3.070329 -1.283358 -0.142854\n O 4.423748 -1.095852 -0.497487\n C 4.700567 0.275534 -0.565808\n C 3.920048 1.077443 -1.530103\n C 3.540649 1.078430 -0.052049\n H 2.477773 -1.655934 -0.988083\n H 2.998880 -2.011093 0.669103\n H 5.730709 0.510191 -0.332409\n H 3.271416 0.564059 -2.230054\n H 4.351220 2.000377 -1.896200\n H 3.615386 1.988362 0.526312"
  },
  {
    "path": "test/qm7/4367.xyz",
    "content": "15\ncharge = 0\n O 0.931539 -0.071478 -0.057133\n C 2.335317 -0.035841 -0.030857\n C 2.953994 1.037252 0.865517\n O 4.249690 0.554915 1.140355\n C 4.146299 -0.848806 1.332017\n C 2.914048 -1.281023 0.584516\n C 2.375890 -2.487437 0.531429\n H 0.620355 0.585481 -0.683865\n H 2.740926 0.078315 -1.047382\n H 2.346234 1.133446 1.777855\n H 3.050186 2.016705 0.393430\n H 4.054350 -1.084579 2.401501\n H 5.064217 -1.309887 0.958651\n H 2.825732 -3.336013 1.035355\n H 1.451613 -2.654740 -0.008589"
  },
  {
    "path": "test/qm7/4368.xyz",
    "content": "13\ncharge = 0\n O 0.982493 0.002228 -0.040265\n C 2.182502 -0.095509 -0.027889\n C 3.001662 1.181106 -0.016407\n O 4.414155 1.095344 0.000316\n C 4.989189 -0.123762 0.005488\n C 4.369404 -1.297680 -0.003234\n C 2.884968 -1.424887 -0.020874\n H 2.684320 1.753348 0.861178\n H 2.705269 1.755525 -0.899874\n H 6.068744 -0.034264 0.018419\n H 4.978444 -2.192518 0.002993\n H 2.505831 -1.982494 0.844545\n H 2.526339 -1.980627 -0.896178"
  },
  {
    "path": "test/qm7/4369.xyz",
    "content": "13\ncharge = 0\n O 0.971033 0.023146 0.041453\n C 2.180490 0.016897 0.064786\n C 2.978803 1.303560 -0.009691\n O 4.253783 1.197496 0.573896\n C 5.026470 0.163363 0.030326\n C 4.307742 -1.140976 -0.014397\n C 2.978489 -1.214566 0.068187\n H 2.439126 2.088629 0.519549\n H 3.047344 1.593775 -1.072271\n H 5.918553 0.079706 0.656836\n H 5.375348 0.421378 -0.986881\n H 4.912750 -2.037275 -0.122520\n H 2.440269 -2.155734 0.063127"
  },
  {
    "path": "test/qm7/4370.xyz",
    "content": "15\ncharge = 0\n O 1.101528 0.069104 0.789486\n C 2.360438 0.022105 0.150783\n C 2.525676 1.200284 -0.798158\n O 3.786575 1.192540 -1.445495\n C 4.146656 -0.017385 -1.936307\n C 3.560698 -1.172732 -1.635819\n C 2.451739 -1.268951 -0.634748\n H 1.096277 0.800689 1.412115\n H 3.175119 0.053552 0.887966\n H 2.464628 2.150960 -0.263542\n H 1.725679 1.166563 -1.548800\n H 4.988470 0.064564 -2.613694\n H 3.931736 -2.071856 -2.111369\n H 2.617103 -2.107987 0.047427\n H 1.484889 -1.450840 -1.119156"
  },
  {
    "path": "test/qm7/4371.xyz",
    "content": "15\ncharge = 0\n O 1.105663 0.043024 -0.145543\n C 2.498184 0.039604 0.047648\n C 3.004381 1.132042 0.987979\n O 4.197500 0.614992 1.554928\n C 4.188600 -0.750578 1.486131\n C 5.183389 -1.482326 1.970192\n C 2.936468 -1.205513 0.798442\n H 0.874716 0.758172 -0.743127\n H 3.026800 0.103155 -0.912578\n H 2.253879 1.314025 1.767484\n H 3.245238 2.075552 0.494051\n H 6.030025 -1.020795 2.460570\n H 5.154222 -2.558876 1.881067\n H 2.159916 -1.448159 1.532492\n H 3.091819 -2.076909 0.164366"
  },
  {
    "path": "test/qm7/4372.xyz",
    "content": "15\ncharge = 0\n O 0.938160 -0.027837 0.523299\n C 2.310621 0.028311 0.176644\n C 2.621553 1.249259 -0.679830\n O 3.927143 1.175618 -1.197264\n C 4.088409 0.114015 -2.106863\n C 3.444435 -1.155505 -1.657263\n C 2.640361 -1.202371 -0.603814\n H 0.757954 0.664014 1.164801\n H 2.928159 0.059036 1.087416\n H 2.569273 2.170990 -0.094305\n H 1.872556 1.305001 -1.483460\n H 5.166881 -0.026771 -2.226845\n H 3.690689 0.396543 -3.096909\n H 3.655813 -2.047086 -2.239992\n H 2.176493 -2.128096 -0.279214"
  },
  {
    "path": "test/qm7/4373.xyz",
    "content": "13\ncharge = 0\n O 1.095933 -0.158925 0.120666\n C 2.278588 -0.035516 0.087902\n O 3.166642 -1.072766 0.129879\n C 4.436867 -0.372965 0.061549\n C 4.190658 0.645464 -1.057064\n C 3.177461 1.178670 -0.002484\n C 4.236113 0.769821 1.062951\n H 5.249476 -1.093247 0.086398\n H 3.804342 0.268750 -2.004869\n H 5.025841 1.328907 -1.210027\n H 2.689316 2.146838 -0.048794\n H 3.891575 0.507427 2.063916\n H 5.075377 1.464331 1.099188"
  },
  {
    "path": "test/qm7/4374.xyz",
    "content": "11\ncharge = 0\n O 1.120410 0.168531 0.287480\n C 2.250638 0.048464 -0.028430\n O 3.111451 1.000886 -0.473202\n C 4.182356 0.039382 -0.663150\n C 3.295783 -1.080708 -0.098837\n C 2.997132 -2.222055 -0.925775\n C 2.747111 -3.163751 -1.625142\n H 5.055240 0.306402 -0.068940\n H 4.432552 -0.059400 -1.718172\n H 3.585022 -1.388396 0.909810\n H 2.519196 -4.000434 -2.242741"
  },
  {
    "path": "test/qm7/4375.xyz",
    "content": "13\ncharge = 0\n O 1.216963 0.039085 0.494096\n C 2.249960 -0.126210 -0.078607\n O 2.487052 -1.226461 -0.841310\n C 3.862822 -1.325940 -1.209257\n C 4.491734 0.006704 -0.882816\n C 3.842851 1.190249 -1.502650\n C 3.444971 0.757313 -0.114121\n H 3.909662 -1.579964 -2.270793\n H 4.317380 -2.134967 -0.630489\n H 5.536428 0.039840 -0.604413\n H 3.134788 1.039375 -2.310119\n H 4.419897 2.103717 -1.564753\n H 3.634391 1.396469 0.735541"
  },
  {
    "path": "test/qm7/4376.xyz",
    "content": "13\ncharge = 0\n O 1.012404 -0.031755 0.368747\n C 2.187622 -0.014784 0.127826\n O 2.889502 1.125091 0.302455\n C 4.202945 1.199265 -0.248146\n C 5.041587 -0.011742 0.090102\n C 4.273255 -1.244278 -0.245858\n C 2.943276 -1.213706 -0.284263\n H 4.631903 2.118446 0.150390\n H 4.120381 1.300060 -1.336555\n H 5.314722 -0.019089 1.152986\n H 5.979540 0.029570 -0.470977\n H 4.810373 -2.167785 -0.440323\n H 2.340300 -2.083212 -0.511804"
  },
  {
    "path": "test/qm7/4377.xyz",
    "content": "13\ncharge = 0\n O 2.129242 1.002422 0.485776\n C 2.043446 -0.114177 0.054029\n C 3.155490 -1.075746 -0.023138\n C 2.841012 -2.535485 0.149548\n C 3.153955 -2.027017 -1.216926\n C 4.398825 -2.337761 -1.848186\n C 5.443022 -2.601940 -2.379080\n H 1.072036 -0.506952 -0.328662\n H 4.117221 -0.713670 0.316392\n H 1.812427 -2.807992 0.354222\n H 3.589162 -3.137435 0.646848\n H 2.310329 -1.919984 -1.892452\n H 6.368023 -2.834163 -2.851461"
  },
  {
    "path": "test/qm7/4378.xyz",
    "content": "17\ncharge = 0\n O 2.625538 -0.798857 0.951419\n C 1.932864 -0.014666 -0.001253\n C 2.622778 -0.140929 -1.320689\n C 2.331166 -1.311138 -2.205305\n C 1.836948 0.066248 -2.576047\n C 2.385084 0.765403 -3.756219\n C 3.481307 1.511539 -3.795740\n H 2.229772 -0.650926 1.813226\n H 1.911854 1.040725 0.305516\n H 0.890331 -0.351217 -0.103897\n H 3.648274 0.211673 -1.320469\n H 1.606201 -2.039833 -1.862101\n H 3.148773 -1.715364 -2.788763\n H 0.766792 0.204750 -2.441530\n H 1.816822 0.627385 -4.674747\n H 4.082987 1.697250 -2.912530\n H 3.815430 1.966646 -4.720581"
  },
  {
    "path": "test/qm7/4379.xyz",
    "content": "15\ncharge = 0\n O 2.197272 1.074512 -0.743446\n C 2.531079 -0.083410 -0.007084\n C 3.077105 -1.111405 -0.942982\n C 2.946897 -2.556660 -0.602065\n C 2.115379 -1.976223 -1.720748\n C 2.401555 -2.328451 -3.077232\n C 2.646276 -2.628746 -4.214858\n H 1.923448 1.759796 -0.129698\n H 1.649380 -0.495136 0.507198\n H 3.284399 0.143215 0.761102\n H 3.971267 -0.813943 -1.479152\n H 2.424908 -2.824606 0.309077\n H 3.752497 -3.222264 -0.881400\n H 1.064295 -1.816495 -1.502398\n H 2.860721 -2.888493 -5.224013"
  },
  {
    "path": "test/qm7/4380.xyz",
    "content": "17\ncharge = 0\n O 1.198227 -0.006632 -0.232398\n C 2.518952 0.331616 -0.609748\n C 3.221674 0.907816 0.576199\n C 4.348006 1.875003 0.373432\n C 3.032451 2.348816 0.925701\n C 2.942528 2.768493 2.361056\n O 3.354719 4.103897 2.569339\n H 0.768911 -0.437741 -0.974782\n H 2.519922 1.070477 -1.424693\n H 3.061065 -0.555868 -0.966281\n H 3.320912 0.221747 1.412246\n H 4.607958 2.151409 -0.641679\n H 5.193549 1.806553 1.049171\n H 2.407965 2.922744 0.247475\n H 3.530397 2.073764 2.980289\n H 1.907648 2.718313 2.708272\n H 4.218028 4.208311 2.159591"
  },
  {
    "path": "test/qm7/4381.xyz",
    "content": "13\ncharge = 0\n O 0.991085 -0.453287 0.152202\n C 2.123849 -0.154526 -0.124150\n C 3.098041 -1.083252 -0.736445\n C 3.017459 -2.528356 -0.369756\n C 2.536169 -2.107411 -1.718976\n C 3.380096 -2.427903 -2.890149\n O 4.583156 -2.456286 -2.865302\n H 2.505222 0.866815 0.078845\n H 4.076114 -0.689659 -0.985971\n H 2.256591 -2.800259 0.350638\n H 3.953255 -3.071706 -0.340299\n H 1.464346 -2.064492 -1.871195\n H 2.828018 -2.653268 -3.825142"
  },
  {
    "path": "test/qm7/4382.xyz",
    "content": "15\ncharge = 0\n O 1.247489 0.624408 1.309463\n C 2.190667 0.171477 0.361353\n C 2.966179 1.340505 -0.170419\n C 2.356371 2.674607 -0.319623\n C 3.390147 2.451480 0.769167\n C 4.728619 3.029295 0.572829\n O 5.261629 3.166468 -0.500584\n H 0.761258 -0.131401 1.643699\n H 1.690551 -0.329316 -0.480071\n H 2.886133 -0.549384 0.813320\n H 3.721238 1.079476 -0.905307\n H 1.339010 2.810331 0.022579\n H 2.680897 3.285397 -1.152674\n H 3.023086 2.397555 1.786221\n H 5.251426 3.346303 1.499948"
  },
  {
    "path": "test/qm7/4383.xyz",
    "content": "17\ncharge = 0\n O 3.429313 0.003363 -0.919775\n C 2.368015 -0.009939 0.023181\n C 2.721511 -1.025125 1.070592\n C 1.666906 -1.512858 2.082708\n C 2.282287 -2.924062 1.966162\n C 2.875998 -2.489934 0.626499\n O 4.149338 -2.984977 0.330636\n H 3.215444 0.622603 -1.620858\n H 1.422781 -0.296129 -0.461289\n H 2.227437 0.983424 0.471840\n H 3.636165 -0.725977 1.592273\n H 0.658640 -1.475222 1.662119\n H 1.652600 -1.043660 3.066209\n H 1.619990 -3.789812 1.983798\n H 3.084433 -3.065685 2.693327\n H 2.168757 -2.699407 -0.191032\n H 4.486004 -2.477803 -0.414780"
  },
  {
    "path": "test/qm7/4384.xyz",
    "content": "13\ncharge = 0\n O 1.023786 0.399501 -0.422467\n C 1.928931 0.114152 0.311671\n C 3.043099 1.047715 0.686054\n C 2.953868 2.485928 0.147914\n C 2.597034 3.019757 1.556532\n C 2.853278 1.631106 2.111175\n O 2.939685 1.158347 3.198988\n H 1.981530 -0.880557 0.798257\n H 3.995715 0.517846 0.589058\n H 2.178467 2.615016 -0.605081\n H 3.902635 2.860628 -0.232657\n H 1.549428 3.311385 1.671465\n H 3.224843 3.803775 1.983502"
  },
  {
    "path": "test/qm7/4385.xyz",
    "content": "15\ncharge = 0\n O 1.123671 0.397693 0.128688\n C 2.508560 0.177585 0.216407\n C 2.977564 -0.787486 -0.855176\n C 4.393301 -1.416679 -0.800346\n C 3.785249 -2.829523 -0.993568\n C 2.430952 -2.200667 -0.716429\n O 1.370778 -2.622004 -0.350057\n H 0.693232 -0.464996 0.164581\n H 2.790270 -0.214590 1.205694\n H 2.995833 1.149338 0.101294\n H 2.743124 -0.384437 -1.846235\n H 4.852423 -1.299132 0.182780\n H 5.096721 -1.084885 -1.561808\n H 4.093704 -3.636442 -0.327460\n H 3.849316 -3.181764 -2.026854"
  },
  {
    "path": "test/qm7/4387.xyz",
    "content": "17\ncharge = 0\n O 2.367732 0.536380 -0.996001\n C 1.983067 0.118231 0.060741\n C 2.829562 -0.107758 1.274539\n C 2.385509 0.778214 2.449281\n C 2.822151 -0.011043 3.677051\n C 2.440321 -1.443353 3.320163\n C 2.699073 -1.557228 1.806874\n H 0.906331 -0.138488 0.208532\n H 3.864019 0.117266 1.006188\n H 1.292880 0.878857 2.447910\n H 2.806759 1.783244 2.390882\n H 2.356884 0.340905 4.600331\n H 3.906784 0.073675 3.802001\n H 1.378858 -1.601489 3.531819\n H 2.993649 -2.189055 3.894203\n H 1.887071 -2.093734 1.306572\n H 3.613261 -2.112213 1.590305"
  },
  {
    "path": "test/qm7/4388.xyz",
    "content": "15\ncharge = 0\n O 2.918048 1.659146 0.873609\n C 2.801943 0.505725 1.211822\n C 2.266659 -0.551829 0.362331\n C 2.189607 -1.833464 0.737629\n C 1.649902 -2.701405 -0.351828\n C 1.078739 -1.684676 -1.357480\n C 1.788597 -0.355645 -1.047498\n H 3.107953 0.176825 2.228319\n H 2.516097 -2.209934 1.701772\n H 0.906136 -3.419606 0.004428\n H 2.464991 -3.297100 -0.784360\n H 0.006296 -1.571619 -1.180412\n H 1.202858 -2.001176 -2.393771\n H 1.138489 0.515555 -1.148057\n H 2.645157 -0.178218 -1.707713"
  },
  {
    "path": "test/qm7/4389.xyz",
    "content": "13\ncharge = 0\n O 1.396536 -0.136602 0.840983\n C 2.194211 0.186521 -0.009707\n C 2.812468 -0.726497 -0.950336\n C 3.704678 -0.384174 -1.909833\n C 4.096776 -1.565540 -2.650612\n C 3.444727 -2.629945 -2.144563\n C 2.570658 -2.196711 -1.020446\n H 2.505710 1.247182 -0.122131\n H 4.070647 0.618576 -2.096722\n H 4.799443 -1.575126 -3.473118\n H 3.527240 -3.653171 -2.486075\n H 2.821827 -2.697439 -0.077221\n H 1.513289 -2.428774 -1.198219"
  },
  {
    "path": "test/qm7/4390.xyz",
    "content": "13\ncharge = 0\n O 2.402554 1.166355 0.023521\n C 2.204013 -0.023455 0.031815\n C 2.856625 -0.976707 -0.863194\n C 2.637582 -2.308547 -0.857451\n C 3.479754 -2.944429 -1.906422\n C 4.208798 -1.787615 -2.509928\n C 3.839336 -0.654601 -1.897393\n H 1.486357 -0.476882 0.748166\n H 1.961777 -2.842774 -0.202024\n H 2.870508 -3.486234 -2.642353\n H 4.160952 -3.693463 -1.480695\n H 4.921186 -1.881779 -3.318089\n H 4.186558 0.348031 -2.104253"
  },
  {
    "path": "test/qm7/4391.xyz",
    "content": "13\ncharge = 0\n O 1.564901 -0.478765 -0.884162\n C 2.014188 0.166313 0.018250\n C 3.102719 1.207573 -0.110518\n C 2.759821 2.504189 0.565965\n C 2.952223 3.504229 -0.306083\n C 3.405023 2.956471 -1.581903\n C 3.484570 1.620933 -1.491345\n H 1.654309 0.019785 1.059639\n H 3.974678 0.764279 0.404184\n H 2.428937 2.584180 1.592201\n H 2.800762 4.557038 -0.105921\n H 3.625244 3.548388 -2.460695\n H 3.757147 0.925286 -2.271111"
  },
  {
    "path": "test/qm7/4392.xyz",
    "content": "15\ncharge = 0\n O 2.486499 1.213223 0.039665\n C 2.234817 0.044504 -0.061741\n C 3.077689 -0.967964 -0.779226\n C 3.481134 -2.100438 0.200717\n C 2.701066 -3.289237 -0.269704\n C 2.035481 -3.048616 -1.391152\n C 2.239720 -1.651646 -1.890954\n H 1.309582 -0.377402 0.396883\n H 3.945871 -0.446831 -1.182679\n H 3.252545 -1.844451 1.242562\n H 4.559929 -2.284948 0.168540\n H 2.711379 -4.237671 0.254909\n H 1.422500 -3.771720 -1.916728\n H 1.288501 -1.134415 -2.066676\n H 2.768697 -1.637388 -2.849525"
  },
  {
    "path": "test/qm7/4393.xyz",
    "content": "15\ncharge = 0\n O 1.556514 0.606419 0.845962\n C 2.019843 -0.085572 -0.016153\n C 2.889800 0.390125 -1.155299\n C 4.228299 -0.383000 -1.232843\n C 5.297603 0.596544 -0.718162\n C 4.615651 1.929675 -0.793088\n C 3.314966 1.822403 -1.031430\n H 1.817658 -1.181647 -0.031074\n H 2.290738 0.199997 -2.057936\n H 4.435384 -0.646219 -2.271140\n H 4.202226 -1.317259 -0.666157\n H 6.212136 0.554357 -1.316383\n H 5.595381 0.378755 0.314630\n H 5.136697 2.864955 -0.623666\n H 2.614182 2.645877 -1.076171"
  },
  {
    "path": "test/qm7/4394.xyz",
    "content": "17\ncharge = 0\n O 1.302496 -0.299732 0.710041\n C 2.496280 0.035048 0.019198\n C 2.933974 1.391292 0.440459\n C 4.113140 1.711591 0.966681\n C 4.214023 3.170960 1.293488\n C 2.995284 3.771353 0.570772\n C 2.035747 2.593824 0.338285\n H 0.927046 -1.082866 0.301741\n H 2.316070 0.036508 -1.066955\n H 3.291703 -0.692982 0.225428\n H 4.901959 0.998678 1.182948\n H 5.157465 3.620243 0.969685\n H 4.160193 3.319709 2.379967\n H 3.314323 4.172012 -0.395002\n H 2.535812 4.592105 1.124123\n H 1.519383 2.652539 -0.625199\n H 1.252601 2.535218 1.102540"
  },
  {
    "path": "test/qm7/4395.xyz",
    "content": "15\ncharge = 0\n O 1.524681 -0.734658 -0.622752\n C 2.370732 0.145437 0.102782\n C 2.813351 1.243432 -0.790258\n C 2.707769 2.567000 -0.578396\n C 3.299785 3.290011 -1.697552\n C 3.759817 2.406840 -2.597493\n C 3.494688 1.023546 -2.104258\n H 1.370302 -1.514947 -0.085158\n H 3.248164 -0.403830 0.477944\n H 1.850968 0.570141 0.971598\n H 2.250256 3.032487 0.286367\n H 3.343750 4.368426 -1.780356\n H 4.237064 2.633509 -3.541116\n H 4.418305 0.440634 -1.991383\n H 2.859968 0.449492 -2.790557"
  },
  {
    "path": "test/qm7/4396.xyz",
    "content": "15\ncharge = 0\n O 1.625423 -0.282617 1.183767\n C 2.384193 -0.078828 0.003930\n C 2.895117 1.317484 -0.009871\n C 4.165522 1.716085 -0.190230\n C 4.226170 3.206590 -0.177073\n C 2.804056 3.604536 0.045170\n C 2.047423 2.502042 0.139983\n H 1.162339 -1.119455 1.103709\n H 1.755522 -0.240842 -0.884636\n H 3.227603 -0.778932 -0.054233\n H 5.025603 1.072833 -0.323056\n H 4.623889 3.613133 -1.116489\n H 4.886818 3.582550 0.615318\n H 2.466204 4.629379 0.117696\n H 0.980028 2.464832 0.314194"
  },
  {
    "path": "test/qm7/4397.xyz",
    "content": "15\ncharge = 0\n O 3.432782 0.674237 0.848531\n C 2.406854 0.103560 0.061980\n C 3.001057 -1.052153 -0.726632\n C 2.024962 -1.702672 -1.656500\n C 1.966839 -3.016079 -1.390194\n C 2.868238 -3.322090 -0.281860\n C 3.471634 -2.193214 0.119447\n H 3.047282 1.348206 1.412248\n H 1.992738 0.842945 -0.637073\n H 1.586238 -0.273648 0.686031\n H 3.851362 -0.649605 -1.298694\n H 1.474157 -1.171878 -2.421692\n H 1.357003 -3.745175 -1.908609\n H 3.012628 -4.308889 0.139406\n H 4.185816 -2.080034 0.922413"
  },
  {
    "path": "test/qm7/4398.xyz",
    "content": "17\ncharge = 0\n O 3.477877 -0.237912 0.837556\n C 2.433279 -0.061715 -0.099047\n C 2.974952 0.673015 -1.309055\n C 1.852892 0.870924 -2.349743\n C 1.460178 2.308768 -2.179826\n C 2.318898 2.970230 -1.413370\n C 3.440247 2.096253 -0.937760\n H 3.112308 -0.622675 1.636629\n H 1.606511 0.520277 0.335331\n H 2.029255 -1.033044 -0.417835\n H 3.799248 0.080261 -1.712725\n H 1.015248 0.182856 -2.185475\n H 2.204499 0.680985 -3.370875\n H 0.590069 2.742828 -2.659225\n H 2.249601 4.025337 -1.173401\n H 3.637599 2.184617 0.134301\n H 4.376825 2.361994 -1.442483"
  },
  {
    "path": "test/qm7/4399.xyz",
    "content": "17\ncharge = 0\n O 3.238644 0.886783 -0.950864\n C 2.483471 0.035462 -0.112897\n C 2.899294 0.282524 1.327782\n C 2.104571 -0.585817 2.325949\n C 1.105022 0.356130 3.024262\n C 1.617972 1.721929 2.678823\n C 2.588734 1.684058 1.774116\n H 2.947037 0.765359 -1.856697\n H 2.661741 -1.020259 -0.363980\n H 1.406084 0.231575 -0.217094\n H 3.974242 0.077757 1.386574\n H 2.787774 -1.011396 3.063277\n H 1.609043 -1.426374 1.833232\n H 1.062569 0.185200 4.104276\n H 0.080181 0.222981 2.656546\n H 1.206819 2.629128 3.107802\n H 3.086091 2.547269 1.349782"
  },
  {
    "path": "test/qm7/4400.xyz",
    "content": "13\ncharge = 0\n O 2.790065 0.872762 -0.934548\n C 2.549267 -0.220018 -0.081123\n C 2.928842 0.180563 1.295891\n C 3.426778 1.321730 1.825280\n C 3.578214 1.072341 3.224358\n C 3.160892 -0.196369 3.428650\n O 2.760796 -0.754601 2.258892\n H 2.549698 0.617028 -1.827097\n H 3.136950 -1.101898 -0.377013\n H 1.489933 -0.517206 -0.093062\n H 3.654244 2.222384 1.279909\n H 3.949486 1.751877 3.974875\n H 3.086725 -0.824502 4.300489"
  },
  {
    "path": "test/qm7/4401.xyz",
    "content": "11\ncharge = 0\n O 1.046332 -0.073032 0.391667\n C 2.208146 -0.077269 0.070224\n C 3.022650 -1.259379 -0.130247\n C 4.335315 -1.379511 -0.490931\n C 4.611455 -2.766756 -0.538109\n C 3.445582 -3.381918 -0.202565\n O 2.479768 -2.488179 0.045850\n H 2.769017 0.864373 -0.104742\n H 5.012169 -0.564338 -0.695387\n H 5.543335 -3.248661 -0.785802\n H 3.167830 -4.419121 -0.103866"
  },
  {
    "path": "test/qm7/4402.xyz",
    "content": "17\ncharge = 0\n O 1.079244 -0.387648 0.126435\n C 2.465749 -0.162720 0.017399\n C 2.886112 -0.340880 -1.421358\n C 4.322374 0.118618 -1.674923\n C 4.819924 -0.886355 -2.704739\n C 4.098341 -2.142946 -2.253211\n O 2.826644 -1.710406 -1.809413\n H 0.843099 -0.413974 1.055702\n H 3.040085 -0.866429 0.636334\n H 2.725895 0.860224 0.331178\n H 2.177215 0.212343 -2.050820\n H 4.911253 0.037502 -0.754427\n H 4.372586 1.154501 -2.012370\n H 5.905577 -0.995592 -2.716882\n H 4.491103 -0.602905 -3.708262\n H 4.646790 -2.631257 -1.433775\n H 3.951309 -2.877966 -3.047887"
  },
  {
    "path": "test/qm7/4403.xyz",
    "content": "15\ncharge = 0\n O 2.271506 -0.453443 -0.836129\n C 2.037797 0.109539 0.195728\n C 2.933479 1.151389 0.816404\n C 2.496609 2.562366 0.409472\n C 2.863402 3.365468 1.650965\n C 2.534693 2.379576 2.756975\n O 2.826128 1.091789 2.225888\n H 1.107180 -0.082424 0.775147\n H 3.966801 0.952707 0.508393\n H 1.414011 2.593685 0.245673\n H 2.986431 2.894468 -0.505095\n H 2.307642 4.300132 1.737722\n H 3.931428 3.598347 1.651061\n H 1.473615 2.433573 3.032735\n H 3.131569 2.521119 3.660660"
  },
  {
    "path": "test/qm7/4404.xyz",
    "content": "13\ncharge = 0\n O 1.207554 0.132236 0.556619\n C 2.247140 0.097249 -0.046143\n C 2.952489 1.266892 -0.577671\n C 4.107501 1.240433 -1.248657\n C 4.486444 2.640594 -1.612245\n C 3.313789 3.441814 -1.014188\n O 2.423634 2.494258 -0.394809\n H 2.772864 -0.857537 -0.255414\n H 4.670490 0.349968 -1.485552\n H 4.572859 2.773920 -2.695229\n H 5.450777 2.928756 -1.181863\n H 2.745277 3.984897 -1.771464\n H 3.633983 4.147540 -0.245482"
  },
  {
    "path": "test/qm7/4405.xyz",
    "content": "13\ncharge = 0\n O 0.919414 -0.436490 0.296685\n C 2.045571 -0.198394 -0.033901\n C 3.205488 -1.151705 0.189954\n C 2.857133 -2.608107 -0.144761\n C 3.558242 -2.762041 -1.464892\n C 4.334290 -1.704917 -1.658497\n O 4.282931 -0.763644 -0.672468\n H 2.330600 0.759992 -0.516860\n H 3.537669 -1.013322 1.224037\n H 1.772779 -2.734484 -0.190228\n H 3.239179 -3.309782 0.603641\n H 3.481935 -3.615638 -2.120155\n H 5.015978 -1.476677 -2.465645"
  },
  {
    "path": "test/qm7/4406.xyz",
    "content": "15\ncharge = 0\n O 3.492141 0.237049 0.975529\n C 2.601638 -0.041344 -0.088824\n C 2.878155 0.857608 -1.235506\n C 3.308482 0.569777 -2.461112\n C 3.317473 1.830151 -3.277461\n C 3.115171 2.878459 -2.176787\n O 2.608068 2.175887 -1.031695\n H 3.036481 0.079575 1.804186\n H 1.559881 0.110794 0.221836\n H 2.707525 -1.078419 -0.428042\n H 3.557579 -0.417036 -2.820155\n H 2.507671 1.836051 -4.017403\n H 4.251392 1.993440 -3.820375\n H 2.403868 3.664043 -2.431889\n H 4.066383 3.338664 -1.889631"
  },
  {
    "path": "test/qm7/4407.xyz",
    "content": "15\ncharge = 0\n O 2.979472 1.120891 0.540177\n C 2.277924 0.004947 0.047421\n C 3.197541 -1.187959 0.016727\n C 2.466560 -2.495870 -0.348207\n C 3.241739 -2.959395 -1.546787\n C 4.172341 -2.054552 -1.820162\n O 4.218182 -0.990545 -0.986122\n H 2.446031 1.906540 0.405335\n H 1.898915 0.175648 -0.969805\n H 1.421996 -0.245461 0.692298\n H 3.714541 -1.259913 0.978092\n H 1.410920 -2.311764 -0.585794\n H 2.483921 -3.213796 0.476388\n H 3.057829 -3.864820 -2.103767\n H 4.904170 -2.037439 -2.616601"
  },
  {
    "path": "test/qm7/4408.xyz",
    "content": "13\ncharge = 0\n O 2.338817 -0.570316 -1.215649\n C 2.180751 0.051429 0.048053\n C 2.771504 1.412521 -0.001302\n C 2.141888 2.585974 0.247728\n O 2.994998 3.625855 0.131990\n C 4.197471 3.107766 -0.207751\n C 4.126166 1.761914 -0.303073\n H 2.086417 -1.492695 -1.129594\n H 2.683296 -0.538251 0.827637\n H 1.120489 0.126427 0.323902\n H 1.125670 2.830063 0.512179\n H 4.995014 3.818545 -0.347550\n H 4.926099 1.089967 -0.570150"
  },
  {
    "path": "test/qm7/4409.xyz",
    "content": "11\ncharge = 0\n O 2.211193 -1.154672 -0.351903\n C 2.149110 0.030243 -0.136109\n C 2.847260 0.706949 0.947300\n C 2.796252 2.042292 1.215378\n O 3.551989 2.339055 2.278879\n C 4.106620 1.172895 2.712361\n C 3.712983 0.142280 1.938757\n H 1.531556 0.693132 -0.778070\n H 2.279805 2.864401 0.745604\n H 4.748838 1.254258 3.573282\n H 3.985584 -0.895825 2.035231"
  },
  {
    "path": "test/qm7/4410.xyz",
    "content": "17\ncharge = 0\n O 2.571842 -0.933611 0.958942\n C 2.315561 0.073165 -0.000369\n C 2.858982 1.377732 0.524659\n C 2.642087 2.564675 -0.408189\n C 2.753700 3.730136 0.556522\n O 2.181161 3.281500 1.770489\n C 2.180770 1.860006 1.806899\n H 2.204423 -1.761968 0.643499\n H 1.235005 0.180014 -0.180093\n H 2.791904 -0.169255 -0.960888\n H 3.932220 1.253797 0.707003\n H 1.636861 2.526795 -0.841621\n H 3.366218 2.613370 -1.223373\n H 2.214605 4.622406 0.228809\n H 3.807202 4.004958 0.712329\n H 1.142842 1.505083 1.854516\n H 2.696037 1.516307 2.707155"
  },
  {
    "path": "test/qm7/4411.xyz",
    "content": "15\ncharge = 0\n O 2.319854 -0.878593 -0.688323\n C 2.029442 0.042302 0.022896\n C 3.002962 0.988849 0.657645\n C 2.732924 2.442669 0.227688\n C 2.855826 3.207743 1.537558\n O 2.326766 2.330451 2.505290\n C 2.812838 1.045397 2.193488\n H 0.963491 0.258322 0.269392\n H 4.011425 0.667659 0.394432\n H 1.714449 2.543528 -0.159503\n H 3.423631 2.779763 -0.545377\n H 2.280069 4.133540 1.567061\n H 3.908887 3.440253 1.756699\n H 2.090927 0.314797 2.568737\n H 3.774790 0.860510 2.688417"
  },
  {
    "path": "test/qm7/4412.xyz",
    "content": "13\ncharge = 0\n O 1.633344 0.386388 0.876368\n C 2.316480 -0.016671 -0.032889\n C 2.954883 0.850919 -1.015373\n C 3.714885 0.443503 -2.031166\n C 4.182415 1.620953 -2.808470\n O 3.627922 2.745765 -2.156179\n C 2.854217 2.343135 -1.034328\n H 2.501104 -1.102129 -0.174360\n H 3.965830 -0.582623 -2.271346\n H 3.845584 1.581665 -3.854832\n H 5.279961 1.691669 -2.825338\n H 1.817900 2.683904 -1.146561\n H 3.252874 2.793732 -0.117416"
  },
  {
    "path": "test/qm7/4413.xyz",
    "content": "13\ncharge = 0\n O 2.736761 0.575362 0.927885\n C 2.179016 -0.069779 0.083360\n C 2.823367 -0.562448 -1.173879\n C 4.301284 -0.187960 -1.394325\n C 4.595804 -1.664641 -1.588561\n O 5.524836 -2.278165 -2.012885\n C 3.195432 -2.080283 -1.139224\n H 1.117386 -0.372443 0.214294\n H 2.173134 -0.337691 -2.022993\n H 4.752802 0.206778 -0.478644\n H 4.552472 0.468733 -2.227777\n H 3.199158 -2.509025 -0.132791\n H 2.660758 -2.752638 -1.810759"
  },
  {
    "path": "test/qm7/4414.xyz",
    "content": "15\ncharge = 0\n O 3.264125 -0.233196 1.052160\n C 2.459375 -0.142507 -0.110827\n C 2.852404 1.068517 -0.873721\n C 3.171289 1.160849 -2.157142\n C 3.442259 2.582302 -2.515251\n O 3.273881 3.306857 -1.309414\n C 2.897654 2.432825 -0.259339\n H 2.901219 -0.916731 1.619823\n H 1.397146 -0.060039 0.166545\n H 2.570173 -1.031018 -0.745255\n H 3.230695 0.341975 -2.863336\n H 2.749447 2.961094 -3.281109\n H 4.462260 2.729545 -2.898221\n H 1.919453 2.731102 0.147836\n H 3.625910 2.489918 0.558651"
  },
  {
    "path": "test/qm7/4415.xyz",
    "content": "15\ncharge = 0\n O 0.977253 0.175460 0.025594\n C 2.380544 0.035317 0.085766\n C 2.815923 -0.846542 -1.051958\n C 4.306230 -1.267328 -1.049212\n C 3.841893 -2.712642 -1.198287\n O 4.403820 -3.733177 -1.455600\n C 2.384546 -2.332906 -0.980783\n H 0.687789 0.724416 0.757635\n H 2.691744 -0.423276 1.037518\n H 2.881173 1.011338 0.008485\n H 2.522600 -0.389481 -1.999150\n H 4.803990 -1.104913 -0.087205\n H 4.952667 -0.890303 -1.843179\n H 2.027647 -2.629165 0.010554\n H 1.678270 -2.702487 -1.725278"
  },
  {
    "path": "test/qm7/4416.xyz",
    "content": "17\ncharge = 0\n O 3.159987 0.347856 -1.137253\n C 2.215510 0.106089 -0.112934\n C 2.799422 -0.884896 0.852877\n C 1.882876 -1.404065 1.979905\n C 2.446769 -2.813140 1.756486\n O 3.461925 -3.053422 2.707237\n C 2.979619 -2.344517 0.387856\n H 2.784521 0.972656 -1.761180\n H 1.280404 -0.299985 -0.529412\n H 1.964786 1.035292 0.420490\n H 3.732877 -0.488986 1.258415\n H 0.825972 -1.346408 1.705834\n H 2.018607 -0.998320 2.982693\n H 1.723945 -3.637743 1.747953\n H 3.964240 -3.821473 2.422501\n H 2.290836 -2.594390 -0.424017\n H 3.983715 -2.672448 0.113360"
  },
  {
    "path": "test/qm7/4417.xyz",
    "content": "13\ncharge = 0\n O 2.209970 1.316687 -0.129387\n C 2.146501 0.133489 0.125504\n C 2.962270 -0.533480 1.105848\n C 2.903040 -1.841584 1.398700\n O 3.746038 -2.260354 2.339320\n C 4.513372 -1.109305 2.783232\n C 4.016337 0.096874 1.972684\n H 1.425364 -0.523383 -0.406898\n H 2.263066 -2.605745 0.975095\n H 5.564718 -1.342873 2.611493\n H 4.344716 -1.009488 3.856046\n H 4.807544 0.554283 1.374287\n H 3.598285 0.883259 2.605274"
  },
  {
    "path": "test/qm7/4418.xyz",
    "content": "13\ncharge = 0\n O 1.966330 0.045377 -1.062695\n C 2.179176 0.027925 0.114791\n C 3.049373 1.018772 0.860978\n C 2.400370 1.546101 2.155089\n O 2.036424 2.908153 1.900834\n C 2.669436 3.272259 0.757108\n C 3.300897 2.297087 0.117019\n H 1.744219 -0.771430 0.759474\n H 3.965908 0.463287 1.103975\n H 3.104933 1.536131 2.990704\n H 1.501102 0.998088 2.446944\n H 2.565560 4.316429 0.496554\n H 3.818281 2.380831 -0.824286"
  },
  {
    "path": "test/qm7/4419.xyz",
    "content": "15\ncharge = 0\n O 1.094473 -0.305095 0.840588\n C 2.342810 -0.023992 0.220256\n C 2.820741 1.302185 0.662190\n C 3.961876 1.580780 1.284452\n O 4.188344 2.891887 1.534580\n C 2.964283 3.580782 1.211368\n C 2.111331 2.603946 0.394851\n H 0.710456 -1.072094 0.408982\n H 2.222715 -0.028930 -0.874282\n H 3.089854 -0.787456 0.475380\n H 4.749394 0.910374 1.603325\n H 3.227091 4.496709 0.682055\n H 2.476615 3.843948 2.154805\n H 2.108792 2.839529 -0.676962\n H 1.072126 2.590818 0.728812"
  },
  {
    "path": "test/qm7/4420.xyz",
    "content": "17\ncharge = 0\n O 3.141272 -1.149516 -0.383062\n C 2.331705 0.021726 -0.416269\n C 2.781386 0.956079 0.666480\n C 2.693779 0.404406 2.067830\n O 3.663874 -0.577259 2.347190\n C 3.896218 1.908258 0.359548\n C 2.490604 2.413386 0.460815\n H 2.743353 -1.820230 -0.942420\n H 1.277710 -0.244867 -0.255469\n H 2.412332 0.515816 -1.393493\n H 1.677876 0.010108 2.234463\n H 2.847871 1.211576 2.789753\n H 3.699493 -1.155538 1.575539\n H 4.350526 1.857702 -0.622733\n H 4.585701 2.138674 1.162169\n H 1.985702 2.710172 -0.451427\n H 2.214709 2.996206 1.331397"
  },
  {
    "path": "test/qm7/4421.xyz",
    "content": "15\ncharge = 0\n O 3.412318 0.307888 -0.934634\n C 2.481787 -0.063618 0.058996\n C 2.980193 0.461719 1.394916\n C 2.036544 0.108737 2.558301\n O 1.434541 1.333468 3.009936\n C 2.080725 2.341045 2.371215\n C 2.981637 1.964242 1.473891\n H 3.074224 0.038677 -1.791136\n H 2.381425 -1.158263 0.113786\n H 1.487869 0.359736 -0.144665\n H 3.978849 0.043629 1.558751\n H 2.573915 -0.330292 3.402695\n H 1.232882 -0.571690 2.264489\n H 1.772498 3.333975 2.669442\n H 3.579283 2.614027 0.855216"
  },
  {
    "path": "test/qm7/4422.xyz",
    "content": "11\ncharge = 0\n O 2.543248 0.850724 0.559390\n C 2.111387 -0.074625 -0.067371\n C 2.900053 -0.814272 -1.088544\n O 2.475111 -2.139251 -1.347385\n C 2.224628 -1.179282 -2.353919\n C 2.970188 -1.266010 -3.576557\n C 3.566236 -1.326627 -4.615689\n H 1.074194 -0.451945 0.064518\n H 3.971809 -0.636720 -1.102494\n H 1.175069 -0.912021 -2.465809\n H 4.101858 -1.385380 -5.534139"
  },
  {
    "path": "test/qm7/4423.xyz",
    "content": "15\ncharge = 0\n O 1.667486 0.919469 -0.033876\n C 2.290416 -0.302200 -0.365517\n C 2.820190 -0.904437 0.900435\n O 3.745611 -1.958278 0.735692\n C 4.218012 -0.731814 1.303434\n C 4.628735 -0.778936 2.712224\n C 5.662194 -0.104361 3.197573\n H 1.204418 1.248092 -0.807091\n H 3.121894 -0.164824 -1.069619\n H 1.577986 -1.005372 -0.819275\n H 2.077690 -1.060077 1.682816\n H 4.859578 -0.153844 0.639359\n H 4.025995 -1.410765 3.359818\n H 6.278357 0.521511 2.559729\n H 5.926137 -0.148364 4.247098"
  },
  {
    "path": "test/qm7/4424.xyz",
    "content": "13\ncharge = 0\n O 1.201699 0.362748 -0.128826\n C 2.514672 -0.125285 0.028353\n C 2.940568 0.156608 1.436975\n O 4.325769 0.052757 1.690791\n C 3.730886 1.348036 1.766597\n C 3.661544 1.966865 3.060214\n C 3.605299 2.511566 4.128023\n H 0.862020 0.067686 -0.976166\n H 3.221526 0.355502 -0.661183\n H 2.564992 -1.209920 -0.140909\n H 2.297239 -0.249803 2.215180\n H 4.004213 2.011923 0.948818\n H 3.554184 2.986736 5.079144"
  },
  {
    "path": "test/qm7/4425.xyz",
    "content": "13\ncharge = 0\n O 2.817453 0.088446 -1.199575\n C 2.212001 0.061046 -0.166967\n C 2.778484 0.554680 1.154120\n O 2.076895 -0.022172 2.234485\n C 1.487084 0.985922 3.044797\n C 1.820842 2.268929 2.362207\n C 2.565515 2.032747 1.293577\n H 1.166218 -0.309020 -0.096356\n H 3.842974 0.282402 1.185393\n H 1.900221 0.935625 4.061615\n H 0.405836 0.813596 3.118613\n H 1.503161 3.238386 2.722959\n H 2.972806 2.753214 0.598033"
  },
  {
    "path": "test/qm7/4426.xyz",
    "content": "17\ncharge = 0\n O 2.838310 -0.431322 1.333591\n C 2.420780 0.059216 0.077647\n C 2.905091 -0.866995 -1.016791\n O 2.472822 -0.361954 -2.266384\n C 4.390260 -1.285746 -1.025668\n C 3.948382 -2.711218 -1.411387\n C 2.525384 -2.353482 -0.939652\n H 2.440150 0.105466 2.021267\n H 2.827905 1.066750 -0.106829\n H 1.326483 0.122120 0.009715\n H 2.977980 0.433439 -2.460033\n H 4.812334 -1.244788 -0.020524\n H 5.040202 -0.743029 -1.716652\n H 4.448012 -3.538421 -0.906622\n H 3.989607 -2.875374 -2.488349\n H 2.348048 -2.653573 0.093841\n H 1.683050 -2.650190 -1.565368"
  },
  {
    "path": "test/qm7/4427.xyz",
    "content": "15\ncharge = 0\n O 2.987585 -0.889097 -0.890915\n C 2.349525 0.038075 -0.037981\n C 3.253763 1.254522 0.069295\n O 2.700978 2.160491 1.012460\n C 2.560318 3.449801 0.438998\n C 2.974899 3.286972 -0.985316\n C 3.375285 2.042892 -1.194728\n H 2.447190 -1.679339 -0.946664\n H 2.199134 -0.371739 0.968890\n H 1.374337 0.352493 -0.433085\n H 4.239597 0.907365 0.416090\n H 3.194008 4.170925 0.975737\n H 1.520402 3.787475 0.542337\n H 2.947195 4.089885 -1.710552\n H 3.739073 1.616298 -2.119075"
  },
  {
    "path": "test/qm7/4428.xyz",
    "content": "17\ncharge = 0\n O 3.206753 -2.134977 1.169158\n C 2.538049 -0.889565 1.257554\n C 3.339537 0.039810 2.143391\n C 4.712780 0.330009 1.607480\n C 5.806656 0.864792 2.497300\n C 5.876513 -0.527956 1.984661\n O 6.867197 -0.803003 1.046287\n H 2.673966 -2.728049 0.635302\n H 1.531563 -1.017609 1.678529\n H 2.426904 -0.439137 0.260137\n H 3.418589 -0.402750 3.142601\n H 2.771543 0.970546 2.258077\n H 4.744253 0.699771 0.585791\n H 5.594524 1.017245 3.549219\n H 6.495850 1.575773 2.059382\n H 5.677643 -1.331728 2.690403\n H 6.517979 -1.471873 0.450027"
  },
  {
    "path": "test/qm7/4429.xyz",
    "content": "19\ncharge = 0\n O 2.738740 -0.064248 -1.366708\n C 2.415290 -1.309546 -0.775425\n C 2.975412 -1.336124 0.629123\n C 4.485233 -1.274700 0.678030\n C 5.196385 -1.421674 2.038312\n C 6.303008 -2.220246 1.324952\n C 5.311127 -2.479259 0.175316\n H 2.425651 -0.064561 -2.273410\n H 2.841593 -2.139232 -1.358212\n H 1.326353 -1.451870 -0.741918\n H 2.630374 -2.254647 1.119362\n H 2.550383 -0.496479 1.191051\n H 4.829018 -0.364769 0.178297\n H 4.618792 -2.061536 2.712358\n H 5.475795 -0.512819 2.574455\n H 6.726677 -3.083458 1.840591\n H 7.120441 -1.570176 1.005394\n H 4.766595 -3.416907 0.325806\n H 5.691122 -2.456250 -0.847585"
  },
  {
    "path": "test/qm7/4430.xyz",
    "content": "17\ncharge = 0\n O 2.884287 -2.395468 -0.739934\n C 2.356571 -1.952685 0.243546\n C 3.002593 -1.012125 1.216337\n C 4.447130 -0.691689 0.927947\n C 5.214422 0.230827 1.896248\n C 6.460613 -0.647165 1.674233\n C 5.527185 -1.765377 1.173834\n H 1.306505 -2.228665 0.488686\n H 2.880901 -1.445106 2.219477\n H 2.383702 -0.102520 1.229300\n H 4.539283 -0.319189 -0.096208\n H 4.836515 0.128934 2.917915\n H 5.276653 1.293089 1.652590\n H 7.096217 -0.857078 2.535466\n H 7.085221 -0.257651 0.867567\n H 5.236229 -2.433423 1.990322\n H 5.842376 -2.369819 0.323653"
  },
  {
    "path": "test/qm7/4431.xyz",
    "content": "17\ncharge = 0\n O 2.430633 0.593126 -2.817536\n C 2.414748 0.376349 -1.417926\n C 3.137490 1.525295 -0.750532\n C 4.612132 1.544771 -1.059581\n C 5.508555 2.511308 -0.277311\n C 6.298830 1.253774 0.085244\n O 5.307487 0.404360 -0.506599\n H 2.143109 -0.210098 -3.255772\n H 2.916826 -0.564124 -1.157851\n H 1.382762 0.324103 -1.045336\n H 3.000057 1.452727 0.333438\n H 2.691676 2.470301 -1.081600\n H 4.764712 1.588363 -2.144075\n H 5.005096 2.980074 0.569422\n H 6.031287 3.271543 -0.855954\n H 6.437438 1.042620 1.149500\n H 7.264463 1.161008 -0.425122"
  },
  {
    "path": "test/qm7/4432.xyz",
    "content": "15\ncharge = 0\n O 2.645649 2.335105 1.106071\n C 2.295041 1.213964 1.358346\n C 3.203995 0.024956 1.389785\n C 4.639762 0.340652 1.062328\n C 5.504324 1.048299 2.110191\n C 6.444193 -0.142676 1.919071\n O 5.472485 -0.831143 1.114797\n H 1.230139 0.996943 1.593733\n H 2.807724 -0.721481 0.688216\n H 3.122531 -0.441941 2.380348\n H 4.699154 0.815443 0.075730\n H 5.041411 1.092889 3.096799\n H 5.880803 2.033271 1.843050\n H 6.715236 -0.715531 2.809852\n H 7.351343 0.080740 1.346593"
  },
  {
    "path": "test/qm7/4433.xyz",
    "content": "17\ncharge = 0\n O 2.801116 0.090950 -3.361602\n C 2.274635 0.068017 -2.048172\n C 2.911403 -1.077453 -1.294500\n C 4.412792 -0.955592 -1.162009\n C 5.173823 -2.087877 -0.462752\n O 6.099847 -2.201460 -1.548365\n C 5.306183 -1.315502 -2.355697\n H 2.422440 0.835580 -3.833402\n H 1.184101 -0.062622 -2.066553\n H 2.488606 1.013140 -1.527626\n H 2.660038 -2.019737 -1.794325\n H 2.458444 -1.117302 -0.296882\n H 4.674817 0.020868 -0.744930\n H 4.584376 -3.006044 -0.334793\n H 5.671552 -1.848898 0.482081\n H 4.784975 -1.851515 -3.155703\n H 5.902651 -0.510745 -2.792371"
  },
  {
    "path": "test/qm7/4434.xyz",
    "content": "15\ncharge = 0\n O 3.000509 3.475844 -0.326751\n C 2.370749 2.456847 -0.244477\n C 2.973422 1.083599 -0.250072\n C 4.474680 1.074253 -0.387880\n C 5.297567 1.535986 0.820761\n O 5.973217 0.272281 0.903732\n C 5.194369 -0.263141 -0.171216\n H 1.262817 2.484421 -0.154033\n H 2.487438 0.518408 -1.057620\n H 2.652817 0.584533 0.675551\n H 4.767710 1.579030 -1.308881\n H 4.714069 1.745797 1.724991\n H 5.989443 2.362999 0.643635\n H 4.550684 -1.086758 0.162695\n H 5.821309 -0.614599 -0.996645"
  },
  {
    "path": "test/qm7/4435.xyz",
    "content": "17\ncharge = 0\n O 3.269820 -0.308399 1.168194\n C 2.703073 -0.399842 -0.134241\n C 3.155921 0.794267 -0.947115\n C 4.654080 0.876578 -1.099650\n O 5.335584 1.219018 0.068173\n C 5.344434 -0.050621 -2.059910\n C 5.253159 1.429938 -2.340702\n H 3.080749 -1.116460 1.649645\n H 1.607552 -0.416777 -0.070957\n H 3.032131 -1.324107 -0.626858\n H 2.796462 1.715624 -0.476594\n H 2.687875 0.726784 -1.933676\n H 4.970016 0.663169 0.769150\n H 4.749067 -0.725923 -2.664451\n H 6.308528 -0.435542 -1.753187\n H 4.594703 1.767371 -3.132147\n H 6.156335 2.013312 -2.214083"
  },
  {
    "path": "test/qm7/4436.xyz",
    "content": "19\ncharge = 0\n O 2.455000 -1.298493 3.312716\n C 3.490620 -1.685510 2.428474\n C 2.890455 -1.849429 1.050864\n C 3.906280 -2.186093 -0.034399\n C 4.586443 -3.518914 0.138504\n C 5.846826 -3.819754 -0.610670\n C 5.887288 -3.630023 0.875977\n H 2.815283 -1.245460 4.200334\n H 3.952556 -2.625662 2.755197\n H 4.282220 -0.921296 2.396592\n H 2.374046 -0.919112 0.794071\n H 2.121531 -2.628304 1.096736\n H 4.671124 -1.400655 -0.082865\n H 3.395682 -2.169974 -1.003658\n H 3.904816 -4.356544 0.262413\n H 6.260052 -3.032016 -1.230334\n H 5.990195 -4.818425 -1.003947\n H 6.327755 -2.713797 1.252048\n H 6.059939 -4.498439 1.499947"
  },
  {
    "path": "test/qm7/4437.xyz",
    "content": "17\ncharge = 0\n O 2.602181 -0.712338 0.860800\n C 2.134923 -0.375142 -0.192699\n C 2.831007 0.478353 -1.207301\n C 4.220517 0.938048 -0.808953\n C 4.888723 1.751447 -1.882642\n C 6.381190 1.817939 -1.955937\n C 5.613152 1.064271 -3.001029\n H 1.110195 -0.699701 -0.481440\n H 2.168520 1.329281 -1.419534\n H 2.853532 -0.091793 -2.146557\n H 4.835079 0.063023 -0.575050\n H 4.158519 1.512998 0.120247\n H 4.364087 2.663555 -2.154719\n H 6.943613 1.241681 -1.230540\n H 6.844290 2.755313 -2.237612\n H 5.662150 -0.018706 -2.976121\n H 5.553723 1.485369 -3.996923"
  },
  {
    "path": "test/qm7/4438.xyz",
    "content": "13\ncharge = 0\n O 1.691296 0.929200 0.557127\n C 2.325054 0.112386 -0.070164\n C 2.413998 0.207118 -1.523532\n C 2.477735 0.298885 -2.719942\n C 3.036402 -1.010738 0.569660\n C 3.135180 -2.347643 -0.129402\n C 4.346191 -1.506739 -0.000234\n H 2.522153 0.398120 -3.779838\n H 2.923053 -1.012745 1.646398\n H 2.676288 -2.425626 -1.107025\n H 3.032464 -3.222427 0.499438\n H 4.714664 -1.011199 -0.889635\n H 5.104234 -1.783201 0.721030"
  },
  {
    "path": "test/qm7/4439.xyz",
    "content": "15\ncharge = 0\n O 1.239810 0.462741 1.378859\n C 2.348039 0.409262 0.903599\n C 3.137133 1.562823 0.493544\n C 4.359859 1.392231 -0.023889\n C 5.283214 2.431035 -0.484965\n C 4.753363 3.688355 -1.140658\n C 5.338841 3.770823 0.217317\n H 2.852333 -0.570527 0.744804\n H 2.682129 2.539609 0.631122\n H 4.716823 0.367101 -0.116289\n H 6.226570 2.063931 -0.869488\n H 3.677527 3.758121 -1.243292\n H 5.318368 4.083159 -1.975548\n H 4.670480 3.898027 1.059901\n H 6.315034 4.223618 0.336303"
  },
  {
    "path": "test/qm7/4440.xyz",
    "content": "13\ncharge = 0\n O 0.990898 0.143998 0.303516\n C 2.160638 0.065847 0.017923\n C 2.948625 1.149440 -0.489402\n C 3.654660 2.031898 -0.918699\n C 4.454551 3.093961 -1.422491\n C 3.821403 4.124237 -2.335635\n C 4.184352 4.508152 -0.949903\n H 2.716892 -0.884636 0.135438\n H 5.489725 2.842312 -1.623911\n H 2.774627 3.985330 -2.570072\n H 4.434572 4.481488 -3.152881\n H 3.387850 4.633837 -0.228943\n H 5.052607 5.135136 -0.793330"
  },
  {
    "path": "test/qm7/4441.xyz",
    "content": "17\ncharge = 0\n O 0.943766 0.089510 -0.473697\n C 2.351804 0.093846 -0.275412\n C 2.969102 -1.115599 -0.906042\n C 3.624870 -2.054369 -0.238280\n C 2.881254 1.368573 -0.864120\n C 2.819824 2.629751 -0.062201\n C 4.138336 1.965585 -0.315135\n H 0.614970 -0.775685 -0.213455\n H 2.583995 0.086948 0.801507\n H 2.831963 -1.201260 -1.982589\n H 3.765617 -1.986662 0.836627\n H 4.050848 -2.918367 -0.735278\n H 2.716421 1.460384 -1.933129\n H 2.400773 2.564985 0.934871\n H 2.599310 3.553823 -0.581343\n H 4.616881 1.455447 0.512902\n H 4.826966 2.430480 -1.009025"
  },
  {
    "path": "test/qm7/4442.xyz",
    "content": "15\ncharge = 0\n O 2.633969 1.468001 -0.298811\n C 2.298426 0.103814 -0.100761\n C 0.851351 -0.076692 0.026953\n C -0.335508 -0.195473 0.164916\n C 2.905290 -0.675181 -1.239744\n C 2.381853 -2.019983 -1.632889\n C 2.188676 -0.842686 -2.539272\n H 2.195696 1.986410 0.381909\n H 2.753605 -0.256636 0.835071\n H -1.388491 -0.300713 0.281851\n H 3.979436 -0.534519 -1.289130\n H 1.507709 -2.391475 -1.111737\n H 3.101909 -2.779311 -1.910493\n H 1.188857 -0.432900 -2.612954\n H 2.773413 -0.784926 -3.448319"
  },
  {
    "path": "test/qm7/4443.xyz",
    "content": "17\ncharge = 0\n O 3.867737 0.347575 -0.969771\n C 2.805893 -0.190452 -0.216849\n C 3.156147 -0.242931 1.229404\n C 4.310612 0.154000 1.748482\n C 4.682909 0.088505 3.177018\n C 3.997746 -0.819322 4.147137\n C 5.401795 -1.119848 3.717642\n H 3.604250 0.368786 -1.891576\n H 2.555812 -1.207471 -0.559592\n H 1.891936 0.413006 -0.337189\n H 2.373605 -0.640093 1.871944\n H 5.061083 0.562067 1.076217\n H 5.031766 1.033348 3.585476\n H 3.214218 -1.467283 3.775207\n H 3.835213 -0.457703 5.154795\n H 5.547313 -1.949402 3.036619\n H 6.205846 -0.965083 4.426615"
  },
  {
    "path": "test/qm7/4444.xyz",
    "content": "17\ncharge = 0\n O 0.702701 -0.182423 -0.265743\n C 2.103145 -0.318446 -0.264003\n C 2.771983 0.919368 -0.778129\n C 2.085094 1.992631 -1.149002\n C 4.252229 0.816185 -0.820623\n C 5.140847 2.016414 -0.828489\n C 5.069323 1.161407 0.398409\n H 0.321315 -0.984492 0.096002\n H 2.419133 -1.167616 -0.891326\n H 2.482885 -0.519326 0.749739\n H 1.005411 2.010480 -1.078182\n H 2.585472 2.871647 -1.536908\n H 4.619741 -0.041625 -1.379218\n H 4.676077 2.992669 -0.782153\n H 6.038988 1.975821 -1.431748\n H 4.533902 1.562252 1.250772\n H 5.916152 0.533364 0.646502"
  },
  {
    "path": "test/qm7/4445.xyz",
    "content": "15\ncharge = 0\n O 0.988329 -0.495581 -0.181423\n C 2.255739 0.071947 0.097292\n C 2.715921 0.852503 -1.035763\n C 3.117591 1.503009 -1.965420\n C 3.585133 2.276475 -3.073962\n C 2.651654 3.252681 -3.748790\n C 3.779170 3.766442 -2.923095\n H 0.721380 -1.004508 0.588512\n H 2.998923 -0.709945 0.309826\n H 2.207982 0.723944 0.981343\n H 4.290220 1.768885 -3.723707\n H 1.650148 3.324571 -3.346103\n H 2.720307 3.332789 -4.826208\n H 3.548662 4.191977 -1.955471\n H 4.631640 4.204812 -3.426329"
  },
  {
    "path": "test/qm7/4446.xyz",
    "content": "17\ncharge = 0\n O 1.101284 0.455473 -2.525929\n C 2.492055 0.711639 -2.462151\n C 2.799291 1.238390 -1.078055\n C 4.282161 1.490740 -0.834925\n C 4.859507 2.587172 -1.679752\n C 6.264380 2.609196 -2.071545\n O 5.258361 2.251246 -3.004517\n H 0.884619 0.175730 -3.417708\n H 2.794310 1.440405 -3.223932\n H 3.069540 -0.206858 -2.642041\n H 2.426694 0.514479 -0.346992\n H 2.230681 2.161113 -0.918703\n H 4.858429 0.576014 -1.011310\n H 4.430173 1.759945 0.216804\n H 4.345047 3.547093 -1.615951\n H 6.913967 1.795733 -1.755623\n H 6.760790 3.557490 -2.262581"
  },
  {
    "path": "test/qm7/4447.xyz",
    "content": "15\ncharge = 0\n O 2.023904 3.485516 0.512237\n C 2.007131 2.761478 -0.446180\n C 3.069638 1.760401 -0.784948\n C 4.263877 1.750630 0.154725\n C 5.137906 2.957657 -0.020653\n C 6.592123 2.869647 0.030527\n O 5.918502 2.989287 -1.211962\n H 1.153470 2.792533 -1.158106\n H 3.384033 1.943194 -1.820579\n H 2.572851 0.781306 -0.811080\n H 4.861180 0.853850 -0.029926\n H 3.915544 1.712506 1.191135\n H 4.678588 3.912010 0.228415\n H 7.059180 1.904331 0.213791\n H 7.177173 3.736343 0.327892"
  },
  {
    "path": "test/qm7/4448.xyz",
    "content": "11\ncharge = 0\n O 1.852452 -1.085316 0.718663\n C 1.965682 0.017223 0.240829\n C 1.015842 0.543855 -0.719949\n C 0.224481 0.965793 -1.518824\n C 3.113690 0.900993 0.602907\n C 3.821471 1.655010 -0.439704\n O 2.942272 2.296566 0.452364\n H -0.485975 1.332489 -2.223221\n H 3.653712 0.571735 1.486686\n H 3.476080 1.591410 -1.468296\n H 4.878884 1.859351 -0.294075"
  },
  {
    "path": "test/qm7/4449.xyz",
    "content": "13\ncharge = 0\n O 1.437974 -0.803295 0.902075\n C 2.450301 -0.272746 0.520261\n C 2.725995 0.077877 -0.872497\n C 3.866966 0.681985 -1.209867\n C 4.221115 1.091010 -2.569451\n C 4.998053 2.315860 -2.802222\n O 5.607374 1.049730 -2.894826\n H 3.263261 -0.011040 1.232762\n H 1.965348 -0.173590 -1.605922\n H 4.606012 0.902819 -0.440890\n H 3.560635 0.751723 -3.364408\n H 5.302424 2.922665 -1.952756\n H 4.862922 2.846292 -3.741549"
  },
  {
    "path": "test/qm7/4450.xyz",
    "content": "11\ncharge = 0\n O 1.118199 0.308391 0.477148\n C 2.197941 -0.058375 0.091053\n C 2.885188 0.501898 -1.041774\n C 3.494675 0.941694 -1.985287\n C 4.227939 1.454639 -3.103319\n C 3.588099 1.581812 -4.421568\n O 3.832028 2.716221 -3.624583\n H 2.747569 -0.874747 0.597562\n H 5.303522 1.298124 -3.069180\n H 2.545145 1.296696 -4.525268\n H 4.209795 1.482057 -5.307672"
  },
  {
    "path": "test/qm7/4451.xyz",
    "content": "15\ncharge = 0\n O 0.825990 -0.164879 -0.218176\n C 2.238065 -0.073104 -0.113226\n C 2.891150 -1.356846 -0.515940\n C 3.693164 -2.060217 0.270024\n C 2.646090 1.065721 -1.010228\n C 2.722715 2.428295 -0.501775\n O 3.896578 1.661163 -0.727147\n H 0.553527 -0.986531 0.199701\n H 2.544394 0.180941 0.911784\n H 2.657091 -1.706405 -1.520078\n H 3.936858 -1.722427 1.272644\n H 4.144792 -2.988586 -0.059818\n H 2.435417 0.914899 -2.068490\n H 2.484299 2.617004 0.542135\n H 2.575772 3.264473 -1.180120"
  },
  {
    "path": "test/qm7/4452.xyz",
    "content": "13\ncharge = 0\n O 0.897451 0.027167 0.163591\n C 2.302009 -0.019438 -0.005443\n C 2.897527 1.312951 -0.050306\n C 3.359952 2.417127 -0.131749\n C 2.844354 -0.884209 1.105958\n C 4.206957 -0.764407 1.605808\n O 3.101575 -0.284616 2.354340\n H 0.544076 0.695357 -0.429967\n H 2.549723 -0.528926 -0.951190\n H 3.770142 3.398035 -0.187791\n H 2.343675 -1.849720 1.158825\n H 4.856379 0.007314 1.200736\n H 4.701579 -1.642835 2.012287"
  },
  {
    "path": "test/qm7/4453.xyz",
    "content": "15\ncharge = 0\n O 1.865105 -0.359401 -1.181447\n C 2.969665 0.189226 -0.484463\n C 2.991888 -0.375508 0.891232\n C 4.042834 -0.973249 1.439115\n C 4.055225 -1.509957 2.805346\n C 4.900142 -2.649041 3.170534\n O 5.263149 -1.337333 3.547065\n H 1.745011 0.134469 -1.995785\n H 2.874481 1.283739 -0.420072\n H 3.916505 -0.032920 -0.994445\n H 2.070356 -0.267083 1.459751\n H 4.966247 -1.088170 0.874684\n H 3.150169 -1.346931 3.387961\n H 5.528116 -3.108506 2.410315\n H 4.589006 -3.303245 3.981798"
  },
  {
    "path": "test/qm7/4454.xyz",
    "content": "15\ncharge = 0\n O 1.233675 0.479183 0.144911\n C 2.627602 0.318432 0.052275\n C 3.143526 -0.512357 1.183458\n C 2.360420 -1.050319 2.108522\n C 4.621690 -0.658467 1.201445\n C 5.284475 -1.926722 1.475676\n O 5.203971 -1.429299 0.150048\n H 0.922938 0.895967 -0.660924\n H 3.142690 1.292909 0.070967\n H 2.916503 -0.173268 -0.888004\n H 1.288130 -0.904648 2.080325\n H 2.776282 -1.640631 2.916727\n H 5.178292 0.256463 1.411548\n H 4.678964 -2.806217 1.676500\n H 6.280942 -1.928324 1.910726"
  },
  {
    "path": "test/qm7/4455.xyz",
    "content": "13\ncharge = 0\n O 1.000751 -0.113090 -0.038159\n C 2.392939 0.091413 0.099064\n C 2.848239 1.074606 -0.866423\n C 3.243874 1.896177 -1.649790\n C 3.723808 2.851907 -2.606105\n C 2.866326 3.939500 -3.089580\n O 3.903954 4.196176 -2.168601\n H 0.729386 -0.742622 0.634924\n H 2.950302 -0.842269 -0.062217\n H 2.645636 0.453199 1.105847\n H 4.510029 2.495113 -3.267928\n H 1.858026 4.020989 -2.693504\n H 3.021929 4.323491 -4.094927"
  },
  {
    "path": "test/qm7/4456.xyz",
    "content": "11\ncharge = 0\n O 2.666649 0.076202 1.252303\n C 2.523159 0.057845 0.057530\n C 3.064257 -1.081208 -0.798214\n C 2.090193 -1.634036 -1.719280\n C 1.272994 -2.095452 -2.465841\n C 1.866932 1.136322 -0.651825\n C 1.344867 2.038878 -1.247823\n H 3.440067 -1.844607 -0.113322\n H 3.919766 -0.685167 -1.360235\n H 0.548786 -2.505354 -3.129487\n H 0.875940 2.842678 -1.766717"
  },
  {
    "path": "test/qm7/4457.xyz",
    "content": "13\ncharge = 0\n O 1.239841 0.357609 -0.579985\n C 2.398186 0.208466 -0.284448\n C 2.863196 -0.503211 0.907477\n C 4.164652 -0.610074 1.167493\n C 4.747854 -1.294903 2.363761\n C 5.768117 -2.267714 2.000714\n C 6.606845 -3.063880 1.682288\n H 3.209853 0.618276 -0.924803\n H 2.103335 -0.931150 1.555041\n H 4.878824 -0.169395 0.474077\n H 3.958207 -1.778951 2.945395\n H 5.202678 -0.539025 3.017815\n H 7.349723 -3.774349 1.405757"
  },
  {
    "path": "test/qm7/4458.xyz",
    "content": "11\ncharge = 0\n O 1.428287 0.491324 0.832540\n C 2.185085 0.092897 0.002744\n C 2.962249 -1.233036 0.140946\n C 2.566481 -2.114935 -0.950482\n C 2.196715 -2.799232 -1.862712\n C 4.389070 -0.933530 0.141095\n C 5.548098 -0.627276 0.144556\n H 2.393817 0.640519 -0.936514\n H 2.669525 -1.669513 1.102051\n H 1.878244 -3.420535 -2.666556\n H 6.581829 -0.372382 0.150541"
  },
  {
    "path": "test/qm7/4459.xyz",
    "content": "11\ncharge = 0\n O 0.924075 -0.304821 0.467817\n C 2.036004 -0.035672 0.092684\n C 2.767675 1.134595 0.501658\n C 3.425186 2.095398 0.808948\n C 4.184910 3.270165 1.206716\n C 5.508250 3.351686 0.601142\n C 6.598348 3.431132 0.110524\n H 2.582593 -0.691242 -0.611759\n H 4.277942 3.275462 2.299548\n H 3.606209 4.166232 0.951474\n H 7.566399 3.498676 -0.327152"
  },
  {
    "path": "test/qm7/4460.xyz",
    "content": "13\ncharge = 0\n O 2.525803 1.156669 1.021174\n C 2.076037 0.940720 -0.068208\n C 2.874379 0.471189 -1.256191\n C 4.338447 0.374549 -1.022603\n C 5.253454 0.867834 -1.858969\n C 6.652084 0.768547 -1.656937\n C 7.845440 0.701666 -1.518180\n H 0.989339 1.063569 -0.269456\n H 2.635782 1.119044 -2.107618\n H 2.452337 -0.512393 -1.518739\n H 4.658486 -0.124327 -0.113655\n H 4.935664 1.383697 -2.763089\n H 8.899249 0.639035 -1.383728"
  },
  {
    "path": "test/qm7/4461.xyz",
    "content": "11\ncharge = 0\n O 1.227408 0.492483 0.266140\n C 2.262689 -0.072816 0.073992\n C 3.072911 0.092265 -1.203463\n C 4.498782 0.063010 -0.967718\n C 5.681234 0.038923 -0.723807\n C 7.018916 0.013746 -0.462633\n C 8.201437 -0.009393 -0.230632\n H 2.693501 -0.775297 0.816002\n H 2.758061 1.015463 -1.697153\n H 2.788589 -0.739868 -1.863276\n H 9.245782 -0.028626 -0.026163"
  },
  {
    "path": "test/qm7/4462.xyz",
    "content": "15\ncharge = 0\n O 3.085773 2.386706 3.224940\n C 2.485325 2.371443 2.184350\n C 2.976661 1.741516 0.916228\n C 4.371247 1.150720 0.993539\n C 5.478512 2.206661 1.075884\n C 5.516848 3.086069 -0.081543\n C 5.528379 3.801331 -1.046559\n H 1.478738 2.838453 2.111543\n H 2.904744 2.495589 0.121295\n H 2.234506 0.978087 0.646464\n H 4.543383 0.521492 0.116904\n H 4.445096 0.511291 1.876696\n H 6.447168 1.706412 1.172868\n H 5.345960 2.804167 1.982419\n H 5.552670 4.440362 -1.897229"
  },
  {
    "path": "test/qm7/4463.xyz",
    "content": "17\ncharge = 0\n O 1.135297 0.236101 0.719284\n C 2.537300 0.193679 0.637463\n C 3.079510 1.404166 -0.141636\n C 2.556238 1.425092 -1.537990\n C 1.640371 2.273912 -1.989808\n C 3.125243 0.137795 2.009218\n C 2.433914 0.196348 3.136635\n H 0.804095 0.505429 -0.144816\n H 2.854817 -0.718118 0.100711\n H 4.173597 1.353415 -0.147449\n H 2.787169 2.312378 0.393178\n H 2.933249 0.651981 -2.206358\n H 1.242045 3.062337 -1.358107\n H 1.272324 2.224821 -3.008241\n H 4.208581 0.042508 2.034655\n H 1.354354 0.283532 3.123943\n H 2.929688 0.153415 4.099217"
  },
  {
    "path": "test/qm7/4464.xyz",
    "content": "15\ncharge = 0\n O 0.871305 0.075143 0.049097\n C 2.277790 -0.021310 0.076689\n C 2.897458 0.467408 -1.244623\n C 2.422621 -0.363492 -2.388857\n C 1.553635 0.043323 -3.306628\n C 2.782948 0.753692 1.203528\n C 3.237288 1.384686 2.116722\n H 0.587862 -0.248250 -0.814916\n H 2.581106 -1.069313 0.232105\n H 3.986359 0.414310 -1.153854\n H 2.619446 1.515004 -1.384517\n H 2.798930 -1.384572 -2.434133\n H 1.158985 1.054950 -3.300724\n H 1.222662 -0.610603 -4.105249\n H 3.628004 1.945724 2.932448"
  },
  {
    "path": "test/qm7/4465.xyz",
    "content": "15\ncharge = 0\n O 1.042311 -0.201058 0.067468\n C 2.450839 -0.157842 0.088280\n C 2.946410 1.041229 0.920109\n C 2.395785 2.288536 0.420755\n C 1.894432 3.282711 -0.030878\n C 2.938778 -1.438947 0.678921\n C 3.877030 -2.199714 0.137818\n H 0.728814 0.675118 -0.185995\n H 2.850872 -0.051711 -0.930095\n H 4.039521 1.072854 0.894505\n H 2.645230 0.898681 1.963251\n H 1.470036 4.179485 -0.416870\n H 2.472268 -1.718686 1.621044\n H 4.337976 -1.941966 -0.810881\n H 4.218109 -3.109099 0.618359"
  },
  {
    "path": "test/qm7/4466.xyz",
    "content": "13\ncharge = 0\n O 0.958576 -0.097254 -0.030876\n C 2.371681 -0.106628 -0.038774\n C 2.901058 -1.542007 0.151321\n C 4.342903 -1.612047 0.290401\n C 5.535035 -1.649275 0.421031\n C 2.826567 0.465958 -1.299052\n C 3.222391 0.921980 -2.334452\n H 0.664987 -0.262575 0.869338\n H 2.768261 0.515378 0.775754\n H 2.565833 -2.146548 -0.695939\n H 2.430242 -1.955762 1.050166\n H 6.593372 -1.686229 0.526783\n H 3.569304 1.330010 -3.254283"
  },
  {
    "path": "test/qm7/4467.xyz",
    "content": "17\ncharge = 0\n O 1.923152 -1.289921 0.536176\n C 2.595773 -0.279002 -0.195347\n C 2.914722 0.845110 0.725642\n C 4.131489 1.342389 0.904747\n C 4.465497 2.499283 1.795069\n C 5.024880 3.659020 1.028588\n C 6.238355 4.165541 1.194671\n H 1.567304 -1.927794 -0.086639\n H 1.953588 0.090928 -1.009000\n H 3.520358 -0.660775 -0.648984\n H 2.069228 1.264289 1.268306\n H 4.967596 0.903610 0.361530\n H 5.195972 2.186062 2.549544\n H 3.560489 2.811329 2.328259\n H 4.366321 4.087697 0.275470\n H 6.924877 3.760435 1.932195\n H 6.589311 5.004198 0.604504"
  },
  {
    "path": "test/qm7/4468.xyz",
    "content": "15\ncharge = 0\n O 2.268745 0.760482 -1.331595\n C 2.878885 0.434787 -0.095122\n C 3.072620 -1.039244 -0.034276\n C 4.233976 -1.627812 0.210061\n C 4.426959 -3.114144 0.293355\n C 5.008775 -3.536134 1.560134\n C 5.493033 -3.867492 2.607174\n H 1.985971 1.677141 -1.297845\n H 2.235707 0.746764 0.741451\n H 3.845721 0.942423 0.021463\n H 2.178738 -1.638627 -0.196275\n H 5.124350 -1.022725 0.366591\n H 5.089099 -3.443090 -0.517625\n H 3.470235 -3.622970 0.141728\n H 5.919086 -4.165659 3.535600"
  },
  {
    "path": "test/qm7/4469.xyz",
    "content": "17\ncharge = 0\n O 1.008657 0.451741 -0.743327\n C 1.099270 -0.894885 -0.312725\n C 1.991597 -1.059671 0.884324\n C 1.508583 -1.513081 2.036656\n C 3.432616 -0.679915 0.668691\n C 4.239421 -0.502523 1.909332\n C 5.309290 -1.215661 2.231102\n H 0.646798 0.965620 -0.015882\n H 1.508728 -1.442444 -1.167578\n H 0.107337 -1.310554 -0.096006\n H 0.461752 -1.781361 2.134678\n H 2.139136 -1.646899 2.908388\n H 3.441676 0.251979 0.088991\n H 3.900181 -1.434441 0.023360\n H 3.905701 0.283787 2.584292\n H 5.672833 -2.012725 1.589487\n H 5.864032 -1.027256 3.143016"
  },
  {
    "path": "test/qm7/4470.xyz",
    "content": "15\ncharge = 0\n O 2.989127 -0.430192 1.070176\n C 2.308370 0.044070 -0.079240\n C 2.680704 1.474400 -0.311218\n C 1.766289 2.430312 -0.405062\n C 4.156714 1.763140 -0.432027\n C 4.786250 1.064965 -1.544304\n C 5.295063 0.485959 -2.464845\n H 3.073411 -1.383270 1.005155\n H 1.221728 -0.036956 0.044182\n H 2.596992 -0.539902 -0.963663\n H 0.711074 2.212024 -0.282468\n H 2.037444 3.459796 -0.611877\n H 4.648828 1.452914 0.496342\n H 4.314047 2.839472 -0.540956\n H 5.753370 -0.020242 -3.281015"
  },
  {
    "path": "test/qm7/4471.xyz",
    "content": "17\ncharge = 0\n O 2.923794 0.880492 -1.047592\n C 2.532998 0.036610 0.017217\n C 3.051105 -1.375000 -0.258227\n C 2.453166 -1.925270 -1.521141\n C 1.703751 -3.016312 -1.582164\n C 4.551276 -1.388374 -0.326043\n C 5.331951 -2.087834 0.484525\n H 2.597308 1.765471 -0.874729\n H 1.439194 0.000472 0.108842\n H 2.951112 0.387309 0.970273\n H 2.732012 -2.000483 0.582991\n H 2.665238 -1.362489 -2.426452\n H 1.476259 -3.600836 -0.695530\n H 1.292329 -3.369480 -2.520796\n H 4.992990 -0.766868 -1.100577\n H 4.920325 -2.719437 1.266305\n H 6.411892 -2.059371 0.395388"
  },
  {
    "path": "test/qm7/4472.xyz",
    "content": "15\ncharge = 0\n O 2.790390 1.156850 0.477853\n C 2.442377 -0.157774 0.113954\n C 3.008806 -0.452524 -1.277529\n C 2.490249 0.522337 -2.300897\n C 1.727593 0.177443 -3.326484\n C 4.468641 -0.470800 -1.261946\n C 5.668635 -0.487913 -1.254324\n H 2.546339 1.298757 1.394341\n H 1.352037 -0.281846 0.067640\n H 2.849094 -0.890891 0.821715\n H 2.658574 -1.455837 -1.549446\n H 2.774392 1.557901 -2.143731\n H 1.440202 -0.855039 -3.501994\n H 1.365344 0.914761 -4.033325\n H 6.732647 -0.500295 -1.249337"
  },
  {
    "path": "test/qm7/4473.xyz",
    "content": "13\ncharge = 0\n O 2.511762 0.286969 -1.373387\n C 2.162882 -0.049536 -0.062447\n C 2.778814 0.928588 0.965655\n C 2.334891 0.604295 2.316254\n C 1.935338 0.310276 3.407847\n C 4.234431 0.922522 0.841351\n C 5.422028 0.889143 0.672657\n H 3.470871 0.235454 -1.448720\n H 2.467207 -1.069562 0.201601\n H 1.076292 0.014843 0.008743\n H 2.420242 1.933200 0.707121\n H 1.589283 0.057829 4.382306\n H 6.479591 0.871259 0.551038"
  },
  {
    "path": "test/qm7/4474.xyz",
    "content": "15\ncharge = 0\n O 1.053571 0.530502 -0.009004\n C 2.355175 -0.023217 -0.058102\n C 2.876515 0.051310 -1.411463\n C 3.328379 0.097691 -2.524056\n C 3.874732 0.179404 -3.871099\n C 5.007450 1.158746 -3.985356\n C 6.204224 0.860208 -4.465797\n H 0.739811 0.458623 0.896117\n H 2.348610 -1.075680 0.259402\n H 3.039100 0.515598 0.613058\n H 3.065245 0.479261 -4.549386\n H 4.204787 -0.810763 -4.201396\n H 4.793556 2.168184 -3.643775\n H 6.446765 -0.142967 -4.802870\n H 6.986081 1.606900 -4.539273"
  },
  {
    "path": "test/qm7/4475.xyz",
    "content": "13\ncharge = 0\n O 1.912558 -0.772306 0.781148\n C 2.315162 0.248088 -0.111490\n C 2.767568 -0.338250 -1.361196\n C 3.139083 -0.797322 -2.405913\n C 3.597688 -1.376275 -3.662785\n C 2.836961 -0.933999 -4.826259\n C 2.222781 -0.577583 -5.791986\n H 1.610395 -0.351063 1.589887\n H 3.132927 0.846866 0.313988\n H 1.485710 0.935424 -0.329983\n H 3.542773 -2.469032 -3.591936\n H 4.656580 -1.135919 -3.813800\n H 1.672815 -0.259030 -6.645574"
  },
  {
    "path": "test/qm7/4476.xyz",
    "content": "17\ncharge = 0\n O 1.655041 -0.590442 2.760825\n C 2.237800 -1.875679 2.669741\n C 3.048446 -1.939666 1.387665\n C 4.196057 -0.989806 1.372669\n C 5.470161 -1.335673 1.173798\n C 6.572502 -0.397238 1.165789\n C 7.847342 -0.732248 0.966929\n H 1.204537 -0.515005 3.604406\n H 1.463314 -2.654760 2.647502\n H 2.892882 -2.072507 3.529259\n H 2.367358 -1.712188 0.557904\n H 3.403822 -2.964502 1.244730\n H 3.952727 0.056283 1.545123\n H 5.719604 -2.382357 1.002335\n H 6.316552 0.646637 1.336116\n H 8.138933 -1.763264 0.792999\n H 8.636744 0.009216 0.970721"
  },
  {
    "path": "test/qm7/4477.xyz",
    "content": "15\ncharge = 0\n O 2.598984 0.680201 -1.106206\n C 2.232262 -0.066492 0.036115\n C 2.830519 0.612382 1.255619\n C 4.319199 0.611570 1.249790\n C 5.070980 0.127403 2.241696\n C 6.488271 0.124787 2.240006\n C 7.691498 0.106802 2.271665\n H 2.299326 0.215234 -1.890035\n H 2.603343 -1.098102 -0.030559\n H 1.139841 -0.105107 0.145582\n H 2.453369 0.122664 2.158197\n H 2.465036 1.646826 1.267128\n H 4.802377 1.030872 0.372355\n H 4.591791 -0.295534 3.122785\n H 8.755303 0.096694 2.289573"
  },
  {
    "path": "test/qm7/4478.xyz",
    "content": "17\ncharge = 0\n O 0.883762 0.516277 1.766738\n C 2.280896 0.728199 1.818399\n C 2.955434 -0.494528 1.221546\n C 4.453388 -0.425680 1.306462\n C 5.189395 -0.066536 0.249788\n C 5.119192 -0.742014 2.568213\n C 4.533999 -1.171406 3.685182\n H 0.443690 1.287888 2.129702\n H 2.619943 0.878438 2.851144\n H 2.568878 1.616861 1.240797\n H 2.646677 -0.584192 0.177689\n H 2.580864 -1.381047 1.741815\n H 4.734936 0.160766 -0.707927\n H 6.269870 0.003842 0.313945\n H 6.199657 -0.616061 2.561877\n H 3.462851 -1.323063 3.758517\n H 5.118268 -1.392453 4.570124"
  },
  {
    "path": "test/qm7/4479.xyz",
    "content": "15\ncharge = 0\n O 0.881183 0.083245 0.227712\n C 2.263859 0.131264 -0.059454\n C 2.997777 -0.457523 1.129830\n C 4.487242 -0.505814 0.926043\n C 5.340348 0.207982 1.664807\n C 4.964825 -1.361633 -0.111004\n C 5.328991 -2.098257 -0.990115\n H 0.399701 0.423811 -0.529160\n H 2.599941 1.164802 -0.221599\n H 2.503385 -0.445669 -0.961949\n H 2.615581 -1.469623 1.297128\n H 2.770859 0.133608 2.019890\n H 4.979102 0.855304 2.455536\n H 6.409344 0.156875 1.500786\n H 5.665182 -2.747483 -1.763561"
  },
  {
    "path": "test/qm7/4480.xyz",
    "content": "15\ncharge = 0\n O 1.014526 0.030375 -0.027209\n C 2.414992 0.115012 -0.177219\n C 2.945552 -1.308037 -0.244119\n C 4.386914 -1.354453 -0.401930\n C 5.585362 -1.360754 -0.537798\n C 6.994526 -1.423759 -0.679060\n C 7.757406 -0.435832 -1.146787\n H 0.655540 0.918979 0.018968\n H 2.879749 0.637091 0.668798\n H 2.689970 0.648927 -1.095817\n H 2.459653 -1.824645 -1.078916\n H 2.648996 -1.838429 0.666801\n H 7.460890 -2.358120 -0.374863\n H 7.330813 0.509546 -1.460169\n H 8.830872 -0.555100 -1.225280"
  },
  {
    "path": "test/qm7/4481.xyz",
    "content": "13\ncharge = 0\n O 1.048867 0.144235 -0.076706\n C 2.454587 0.061044 -0.010438\n C 3.004309 1.174117 -0.890704\n C 4.451157 1.200392 -0.910950\n C 5.659201 1.204183 -0.913445\n C 7.022599 1.214931 -0.921987\n C 8.228229 1.223873 -0.927203\n H 0.672514 -0.548175 0.470798\n H 2.820191 -0.906604 -0.376536\n H 2.819730 0.194627 1.015653\n H 2.618588 2.133190 -0.528871\n H 2.619037 1.042685 -1.907471\n H 9.292242 1.233051 -0.933439"
  },
  {
    "path": "test/qm7/4482.xyz",
    "content": "19\ncharge = 0\n O 2.744765 0.129007 -1.289803\n C 2.099798 -0.212896 -0.076184\n C 2.598416 -1.566325 0.373250\n C 4.084983 -1.586921 0.690994\n C 4.593791 -2.961175 1.126027\n C 4.025315 -3.421748 2.427451\n C 3.339374 -4.540446 2.617463\n H 2.449345 1.000910 -1.559450\n H 1.010315 -0.248757 -0.213521\n H 2.312932 0.536410 0.700864\n H 2.380095 -2.296965 -0.414272\n H 2.022013 -1.873651 1.252096\n H 4.296818 -0.856244 1.482238\n H 4.643087 -1.257786 -0.188980\n H 5.685869 -2.912486 1.217087\n H 4.376977 -3.701348 0.348221\n H 4.200505 -2.763697 3.278733\n H 3.137885 -5.225719 1.799404\n H 2.959336 -4.816474 3.594484"
  },
  {
    "path": "test/qm7/4483.xyz",
    "content": "17\ncharge = 0\n O 0.602400 -0.673607 0.916807\n C 1.944633 -0.500949 0.508752\n C 2.803828 -1.472510 1.283177\n C 4.274209 -1.369824 0.917406\n C 5.134487 -2.356152 1.707672\n C 6.546828 -2.277888 1.375397\n C 7.709832 -2.198380 1.087534\n H 0.051272 -0.057745 0.429192\n H 2.284187 0.527416 0.700504\n H 2.054421 -0.688044 -0.569473\n H 2.436951 -2.487405 1.095308\n H 2.665698 -1.282668 2.353126\n H 4.640224 -0.354674 1.101749\n H 4.412316 -1.558141 -0.152132\n H 4.781431 -3.378021 1.528197\n H 5.009549 -2.175046 2.781298\n H 8.741714 -2.132272 0.836278"
  },
  {
    "path": "test/qm7/4484.xyz",
    "content": "19\ncharge = 0\n O 0.935478 -0.416586 -0.832965\n C 2.288599 -0.478050 -0.425689\n C 2.391745 -1.420267 0.750262\n C 3.814683 -1.563703 1.264073\n C 3.924522 -2.502400 2.454643\n C 5.346557 -2.700308 2.945375\n O 6.199132 -3.279552 1.976865\n H 0.867393 0.180785 -1.580714\n H 2.655495 0.517262 -0.134960\n H 2.928548 -0.838116 -1.244383\n H 2.000406 -2.397700 0.447428\n H 1.735034 -1.055414 1.547639\n H 4.204157 -0.578872 1.551222\n H 4.467340 -1.926171 0.463218\n H 3.495787 -3.480184 2.195597\n H 3.321293 -2.121560 3.287662\n H 5.343634 -3.297999 3.867257\n H 5.796940 -1.733677 3.188670\n H 5.865945 -4.157089 1.772001"
  },
  {
    "path": "test/qm7/4485.xyz",
    "content": "13\ncharge = 0\n O 2.476693 0.765612 -1.413098\n C 2.208041 -0.401592 -1.441423\n C 3.149088 -1.509459 -1.041755\n C 4.528221 -1.058439 -0.727464\n C 5.642444 -1.671106 -1.124771\n C 6.956479 -1.147741 -0.746526\n O 8.004976 -1.654136 -1.056330\n H 1.202320 -0.748253 -1.761211\n H 3.132921 -2.283498 -1.816381\n H 2.689495 -1.977947 -0.156730\n H 4.611715 -0.152569 -0.130522\n H 5.628779 -2.569539 -1.735584\n H 6.926327 -0.220823 -0.133304"
  },
  {
    "path": "test/qm7/4486.xyz",
    "content": "11\ncharge = 0\n O 1.028698 0.330060 -0.129792\n C 2.075503 0.294282 0.444287\n C 2.862320 -0.994052 0.643514\n C 4.291268 -0.793507 0.562437\n C 5.471925 -0.559220 0.494694\n C 6.893249 -0.349629 0.395709\n O 7.446527 0.675078 0.700261\n H 2.536544 1.199504 0.887745\n H 2.507848 -1.741028 -0.070784\n H 2.609736 -1.361245 1.648455\n H 7.457772 -1.219662 0.009885"
  },
  {
    "path": "test/qm7/4487.xyz",
    "content": "15\ncharge = 0\n O 1.409671 0.146166 0.510100\n C 2.207149 0.100528 -0.385766\n C 2.811455 -1.155536 -0.935877\n C 4.337493 -1.112665 -0.883872\n C 4.985229 -2.325241 -1.526364\n C 4.897122 -2.371938 -3.023384\n O 4.427164 -1.506929 -3.711110\n H 2.558978 1.037478 -0.874000\n H 2.495178 -1.235305 -1.982756\n H 2.411573 -2.008504 -0.382281\n H 4.662856 -1.043921 0.157964\n H 4.694092 -0.211050 -1.391136\n H 4.568389 -3.264908 -1.140436\n H 6.055851 -2.377396 -1.285205\n H 5.324510 -3.288081 -3.486177"
  },
  {
    "path": "test/qm7/4488.xyz",
    "content": "15\ncharge = 0\n O 1.172213 1.772156 0.369700\n C 2.297781 0.935731 0.218541\n C 2.300118 -0.267079 1.152441\n C 2.390197 0.115404 2.592400\n C 3.311369 -0.336705 3.431206\n C 2.463198 0.537326 -1.238051\n O 3.039023 -0.441501 -1.620985\n H 0.378464 1.235557 0.281463\n H 3.161820 1.573288 0.450967\n H 3.126127 -0.923754 0.869979\n H 1.376489 -0.835354 0.970057\n H 1.643019 0.820675 2.949054\n H 4.075130 -1.039126 3.111166\n H 3.334933 -0.023867 4.468623\n H 1.996640 1.257170 -1.946560"
  },
  {
    "path": "test/qm7/4489.xyz",
    "content": "13\ncharge = 0\n O 0.949504 -0.315757 0.068226\n C 2.349213 -0.266576 0.127328\n C 2.874441 0.354025 1.424379\n C 2.400874 1.718107 1.571376\n C 1.959736 2.832610 1.648429\n C 2.851016 -1.684200 -0.038381\n O 3.967845 -2.027382 0.227611\n H 0.614366 0.575866 0.210933\n H 2.760496 0.305932 -0.720843\n H 3.966962 0.317209 1.415146\n H 2.534959 -0.248811 2.272761\n H 1.592721 3.828026 1.737307\n H 2.095367 -2.387649 -0.444882"
  },
  {
    "path": "test/qm7/4490.xyz",
    "content": "15\ncharge = 0\n O 1.638604 -0.797816 0.760116\n C 2.629484 0.024193 0.171829\n C 2.960864 -0.523456 -1.171352\n C 4.190923 -0.808303 -1.579904\n C 4.544432 -1.299362 -2.948528\n C 5.204100 -0.198509 -3.744045\n O 6.332632 -0.227280 -4.146684\n H 1.303590 -0.356915 1.544224\n H 3.536046 0.068524 0.790159\n H 2.254864 1.052600 0.056596\n H 2.112262 -0.689736 -1.832479\n H 5.025700 -0.652573 -0.898811\n H 3.632973 -1.594805 -3.480113\n H 5.229040 -2.149558 -2.908394\n H 4.555786 0.686986 -3.925032"
  },
  {
    "path": "test/qm7/4491.xyz",
    "content": "15\ncharge = 0\n O 3.025628 0.509578 1.145840\n C 2.427302 0.246641 -0.111076\n C 2.848599 -1.110217 -0.581384\n C 1.958237 -1.998724 -1.007892\n C 4.323960 -1.409101 -0.566994\n C 4.759989 -2.056506 0.728451\n O 5.412931 -3.062632 0.776646\n H 2.923245 1.442256 1.347202\n H 2.760605 0.989372 -0.852365\n H 1.333601 0.297527 -0.051568\n H 0.895256 -1.784958 -0.988022\n H 2.261430 -2.964047 -1.398031\n H 4.892098 -0.475417 -0.661315\n H 4.607472 -2.074091 -1.384044\n H 4.433348 -1.534471 1.648053"
  },
  {
    "path": "test/qm7/4492.xyz",
    "content": "15\ncharge = 0\n O 2.831766 -1.515098 0.120050\n C 2.465412 -0.177548 0.332190\n C 3.003381 0.759708 -0.746627\n C 2.573928 2.180997 -0.538286\n C 1.989574 2.940781 -1.453948\n C 4.513797 0.714365 -0.819700\n O 5.213288 0.050125 -0.101224\n H 3.785419 -1.562053 0.250657\n H 2.800724 0.179206 1.315906\n H 1.373978 -0.139669 0.324310\n H 2.648780 0.425350 -1.731462\n H 2.778915 2.595672 0.447172\n H 1.765001 2.564363 -2.447093\n H 1.707667 3.965304 -1.240799\n H 4.960750 1.362387 -1.602146"
  },
  {
    "path": "test/qm7/4493.xyz",
    "content": "13\ncharge = 0\n O 1.437125 0.580160 -0.676539\n C 2.348509 -0.213749 0.056598\n C 2.822361 0.522211 1.215961\n C 3.236152 1.122770 2.170785\n C 3.699781 1.824013 3.352112\n C 3.022782 1.336408 4.619223\n O 3.589685 1.214566 5.665758\n H 1.146609 0.068067 -1.435711\n H 3.216337 -0.493802 -0.557185\n H 1.877551 -1.145554 0.400228\n H 3.460835 2.892797 3.259411\n H 4.782078 1.746754 3.481930\n H 1.942204 1.108160 4.511329"
  },
  {
    "path": "test/qm7/4494.xyz",
    "content": "17\ncharge = 0\n O 2.547755 0.007382 -0.834206\n C 2.274775 -1.256227 -0.260642\n C 2.868362 -1.280927 1.135726\n C 4.355847 -1.162614 1.140214\n C 5.189432 -2.036557 1.694217\n C 6.674044 -1.894479 1.687307\n O 7.216978 -1.844147 2.995972\n H 2.235230 0.009229 -1.741212\n H 2.714032 -2.064107 -0.861636\n H 1.191968 -1.430684 -0.197270\n H 2.561702 -2.204902 1.634627\n H 2.428786 -0.445518 1.694273\n H 4.764341 -0.292068 0.630051\n H 4.797042 -2.910052 2.213860\n H 6.960594 -1.010056 1.102038\n H 7.141747 -2.765053 1.217914\n H 6.764366 -1.140309 3.468875"
  },
  {
    "path": "test/qm7/4495.xyz",
    "content": "15\ncharge = 0\n O 2.621901 0.281545 1.415196\n C 2.212632 -0.018721 0.097195\n C 2.894037 0.962745 -0.841051\n C 4.375463 0.838888 -0.825444\n C 5.151704 0.666944 -1.896729\n C 6.601979 0.554601 -1.756054\n O 7.370368 0.396806 -2.672186\n H 2.253240 -0.372512 2.012613\n H 1.124543 0.080883 -0.010973\n H 2.487601 -1.045665 -0.178482\n H 2.617261 1.973593 -0.516581\n H 2.507513 0.824334 -1.854048\n H 4.846232 0.890701 0.155082\n H 4.747931 0.604385 -2.903646\n H 6.969796 0.625165 -0.708383"
  },
  {
    "path": "test/qm7/4496.xyz",
    "content": "17\ncharge = 0\n O 2.561958 -0.471740 -3.397158\n C 2.474569 0.137162 -2.112899\n C 3.001256 -0.818220 -1.055007\n C 4.496417 -0.983031 -0.976806\n C 5.182380 -0.487226 0.048428\n C 5.198120 -1.759774 -2.060828\n O 5.258921 -1.090922 -3.299004\n H 2.241345 0.148294 -4.056798\n H 1.425600 0.365723 -1.890049\n H 3.045570 1.072965 -2.089703\n H 2.525479 -1.792050 -1.223744\n H 2.641958 -0.451808 -0.089301\n H 4.696854 0.052776 0.855567\n H 6.258128 -0.607944 0.116911\n H 4.707306 -2.740251 -2.170561\n H 6.230464 -1.944104 -1.756993\n H 4.346066 -0.921472 -3.578955"
  },
  {
    "path": "test/qm7/4497.xyz",
    "content": "15\ncharge = 0\n O 1.875388 1.000416 -0.861727\n C 2.120692 -0.069864 0.028826\n C 3.456041 0.174113 0.710123\n C 4.614084 0.090595 -0.231900\n C 5.232163 1.138520 -0.776322\n C 5.104636 -1.248464 -0.605403\n O 4.645172 -2.284312 -0.193249\n H 1.101925 0.790451 -1.388919\n H 2.145756 -1.031421 -0.497534\n H 1.337993 -0.125646 0.797179\n H 3.576922 -0.582737 1.490115\n H 3.430566 1.157195 1.186404\n H 4.934884 2.158194 -0.561382\n H 6.059142 0.995607 -1.465508\n H 5.959635 -1.245447 -1.315132"
  },
  {
    "path": "test/qm7/4498.xyz",
    "content": "15\ncharge = 0\n O 0.998913 0.020376 0.183328\n C 2.395563 0.210293 0.117771\n C 3.004562 -0.535347 1.293914\n C 4.451418 -0.419368 1.335574\n C 5.648888 -0.299589 1.342013\n C 7.103280 -0.204308 1.370856\n O 7.749578 -1.137612 0.529451\n H 0.590473 0.481231 -0.552508\n H 2.661007 1.273146 0.183822\n H 2.812581 -0.183523 -0.817810\n H 2.714518 -1.589194 1.230959\n H 2.570988 -0.147253 2.221308\n H 7.447207 -0.304394 2.409966\n H 7.418282 0.783329 1.024217\n H 7.374122 -2.003956 0.708198"
  },
  {
    "path": "test/qm7/4499.xyz",
    "content": "13\ncharge = 0\n O 0.925014 -0.033819 -0.174869\n C 2.326756 -0.175763 -0.158606\n C 2.892083 0.967459 -0.987302\n C 4.337169 0.946164 -1.056849\n C 5.541789 0.891577 -1.089135\n C 6.976937 0.887893 -1.169529\n O 7.686032 0.068786 -0.642144\n H 0.535857 -0.744997 0.338715\n H 2.642816 -1.132013 -0.593876\n H 2.728377 -0.119752 0.860887\n H 2.559470 1.919855 -0.560773\n H 2.475502 0.918855 -1.999084\n H 7.403059 1.715884 -1.768324"
  },
  {
    "path": "test/qm7/4500.xyz",
    "content": "17\ncharge = 0\n O 0.893505 0.000508 -0.117338\n C 2.305040 0.040973 -0.053112\n C 2.854231 -0.529700 -1.339351\n C 4.373085 -0.533016 -1.374097\n C 4.923710 -1.105313 -2.664003\n C 6.418856 -1.132982 -2.752853\n O 7.166713 -0.744734 -1.897667\n H 0.538629 0.363515 0.696970\n H 2.676567 -0.545338 0.800028\n H 2.663141 1.072774 0.076389\n H 2.455832 0.054737 -2.176050\n H 2.468750 -1.548216 -1.459312\n H 4.770173 -1.108343 -0.531682\n H 4.757369 0.483651 -1.243477\n H 4.562329 -0.548865 -3.540536\n H 4.575106 -2.134351 -2.831635\n H 6.820474 -1.554091 -3.701585"
  },
  {
    "path": "test/qm7/4501.xyz",
    "content": "11\ncharge = 0\n O 1.248667 -0.475174 0.398601\n C 2.190406 0.021197 -0.143250\n C 3.019095 1.145950 0.480221\n C 2.627619 1.344263 1.943097\n O 2.089351 2.332022 2.341861\n C 4.433773 0.854037 0.349193\n C 5.597093 0.571235 0.268394\n H 2.533609 -0.298049 -1.147225\n H 2.768207 2.067682 -0.061312\n H 2.889624 0.500697 2.609757\n H 6.632957 0.336039 0.192563"
  },
  {
    "path": "test/qm7/4502.xyz",
    "content": "11\ncharge = 0\n O 1.094114 -0.554291 0.633003\n C 2.177039 -1.057977 0.555866\n C 3.433727 -0.275603 0.247423\n C 4.571719 -0.558252 1.200752\n O 5.105481 0.306530 1.847076\n C 4.991660 -1.944707 1.291429\n C 5.320317 -3.099003 1.350086\n H 2.316458 -2.149266 0.695706\n H 3.758260 -0.594394 -0.752739\n H 3.219220 0.791984 0.242460\n H 5.628705 -4.117022 1.418039"
  },
  {
    "path": "test/qm7/4503.xyz",
    "content": "15\ncharge = 0\n O 1.243776 0.005892 0.271010\n C 2.649623 -0.017144 0.471110\n C 3.016250 1.369529 0.961059\n C 3.008645 2.420967 -0.114822\n O 3.028625 2.199000 -1.292755\n C 3.026004 -1.083452 1.451739\n C 3.870083 -2.070760 1.188032\n H 0.986626 -0.826728 -0.133651\n H 3.167967 -0.194793 -0.479831\n H 4.025739 1.375130 1.392330\n H 2.339774 1.676629 1.766058\n H 3.018977 3.467659 0.260621\n H 2.539007 -1.020803 2.423388\n H 4.355582 -2.153405 0.220005\n H 4.112003 -2.828022 1.924797"
  },
  {
    "path": "test/qm7/4504.xyz",
    "content": "13\ncharge = 0\n O 1.016103 -0.018608 0.226582\n C 2.400851 0.086799 -0.011042\n C 2.701814 0.202323 -1.505272\n C 2.237528 -0.985888 -2.287183\n O 1.611995 -1.904479 -1.822997\n C 2.926691 1.243510 0.704721\n C 3.389691 2.194601 1.269665\n H 0.749980 -0.859013 -0.167647\n H 2.918215 -0.806257 0.370725\n H 3.774557 0.337431 -1.686994\n H 2.212664 1.092514 -1.920270\n H 2.504900 -0.982177 -3.364181\n H 3.789021 3.037734 1.782284"
  },
  {
    "path": "test/qm7/4505.xyz",
    "content": "15\ncharge = 0\n O 3.655912 -0.861695 0.497746\n C 2.485369 -0.167136 0.127195\n C 2.835277 1.149337 -0.470547\n C 4.080111 1.574163 -0.617715\n O 4.353698 2.786659 -1.170203\n C 5.653227 3.148216 -1.285552\n C 6.019015 4.307534 -1.809886\n H 3.401059 -1.704394 0.877877\n H 1.833519 -0.005752 1.000162\n H 1.898671 -0.749796 -0.600341\n H 2.011467 1.776518 -0.795291\n H 4.936751 0.983887 -0.308780\n H 6.369846 2.417879 -0.916720\n H 5.290811 5.021876 -2.171742\n H 7.069468 4.549895 -1.879882"
  },
  {
    "path": "test/qm7/4506.xyz",
    "content": "15\ncharge = 0\n O 0.809334 -1.220158 -0.099798\n C 2.038179 -0.569086 0.091216\n C 2.559946 -0.062993 -1.214496\n C 1.927939 -0.140665 -2.377259\n O 3.800259 0.472043 -1.015156\n C 4.283084 1.350406 -1.933615\n C 5.580760 1.498343 -2.142006\n H 0.488793 -1.515855 0.754242\n H 2.797513 -1.241002 0.516998\n H 1.944973 0.286828 0.775777\n H 0.943896 -0.584491 -2.403308\n H 2.374451 0.198997 -3.301643\n H 3.523658 1.943638 -2.435890\n H 6.310150 0.881667 -1.632457\n H 5.927857 2.260420 -2.825417"
  },
  {
    "path": "test/qm7/4507.xyz",
    "content": "13\ncharge = 0\n O 2.736750 1.528901 0.061534\n C 2.400720 0.169397 -0.081321\n C 3.027854 -0.336771 -1.381634\n C 2.469145 0.489506 -2.541805\n O 1.368534 0.309388 -2.975420\n C 4.479978 -0.323924 -1.360191\n C 5.679479 -0.303464 -1.375273\n H 2.323430 1.870240 0.857315\n H 1.315911 0.027842 -0.161792\n H 2.777239 -0.432800 0.754288\n H 2.667675 -1.360491 -1.532810\n H 3.141177 1.269740 -2.946710\n H 6.743777 -0.287884 -1.380039"
  },
  {
    "path": "test/qm7/4508.xyz",
    "content": "17\ncharge = 0\n O 2.733669 0.392910 1.215190\n C 2.382669 -0.076977 -0.072666\n C 2.974884 -1.471263 -0.248334\n C 2.376153 -2.164869 -1.455416\n O 2.585099 -1.380760 -2.615879\n C 4.474317 -1.430641 -0.205943\n C 5.308386 -1.864817 -1.140092\n H 2.542372 1.331560 1.260456\n H 2.765041 0.583317 -0.858151\n H 1.289958 -0.135638 -0.180520\n H 2.643929 -2.046717 0.628558\n H 1.300933 -2.307393 -1.278213\n H 2.830742 -3.158573 -1.563499\n H 2.159670 -1.815806 -3.357627\n H 4.878249 -0.987115 0.700318\n H 4.960758 -2.284527 -2.077142\n H 6.381281 -1.793411 -1.001930"
  },
  {
    "path": "test/qm7/4509.xyz",
    "content": "15\ncharge = 0\n O 0.927867 0.030266 -0.072715\n C 2.345770 0.023534 -0.014736\n C 2.821851 -1.426127 0.017877\n C 2.340902 -2.226913 -1.204762\n O 0.971670 -2.518963 -1.156667\n C 4.273029 -1.447317 0.108788\n C 5.472959 -1.455914 0.149193\n H 0.623790 0.933677 -0.182488\n H 2.701522 0.546960 0.879919\n H 2.775687 0.517115 -0.895604\n H 2.400524 -1.908753 0.908430\n H 2.870551 -3.180879 -1.235538\n H 2.611245 -1.670353 -2.115412\n H 0.514766 -1.690459 -0.966495\n H 6.536187 -1.473146 0.195342"
  },
  {
    "path": "test/qm7/4510.xyz",
    "content": "15\ncharge = 0\n O 0.819416 0.201136 -0.730592\n C 2.113223 0.190284 -0.157196\n C 2.878378 -0.935772 -0.808513\n C 4.287354 -1.065575 -0.288377\n O 4.719008 -0.321202 0.565849\n C 5.161611 -2.130105 -0.833886\n C 4.809117 -3.006749 -1.767689\n H 0.316268 0.913084 -0.329418\n H 2.070835 0.030768 0.926733\n H 2.635547 1.139320 -0.326415\n H 2.906146 -0.783387 -1.893103\n H 2.346895 -1.881016 -0.652381\n H 6.155540 -2.143348 -0.396583\n H 3.820948 -3.007139 -2.214432\n H 5.502214 -3.761389 -2.121408"
  },
  {
    "path": "test/qm7/4511.xyz",
    "content": "13\ncharge = 0\n O 1.073665 0.018774 0.057447\n C 2.471682 -0.057976 -0.134542\n C 3.115774 0.709720 0.994437\n C 4.615812 0.718111 0.923079\n O 5.247000 0.167834 0.052618\n C 5.284775 1.445802 1.989536\n C 5.820001 2.051352 2.878504\n H 0.642311 -0.466420 -0.649095\n H 2.771647 0.377751 -1.095101\n H 2.824198 -1.096287 -0.123084\n H 2.817345 0.293205 1.963415\n H 2.763564 1.747684 1.004483\n H 6.310326 2.584460 3.659892"
  },
  {
    "path": "test/qm7/4512.xyz",
    "content": "17\ncharge = 0\n O 0.713396 0.992606 1.032416\n C 2.068658 0.649935 1.250049\n C 2.916860 1.833232 0.846256\n C 4.410213 1.582288 1.033146\n O 4.858434 0.480886 0.272386\n C 5.200807 2.831305 0.776796\n C 6.278990 2.906668 0.010881\n H 0.170006 0.225942 1.226310\n H 2.356732 -0.229857 0.662914\n H 2.249023 0.415063 2.309690\n H 2.615486 2.704103 1.437119\n H 2.717540 2.081576 -0.202905\n H 4.579131 1.282942 2.076816\n H 4.781696 0.719199 -0.657478\n H 4.826319 3.725693 1.270074\n H 6.691676 2.028545 -0.473689\n H 6.796435 3.846374 -0.140071"
  },
  {
    "path": "test/qm7/4513.xyz",
    "content": "15\ncharge = 0\n O 1.025355 0.014166 -0.048558\n C 2.434698 -0.046579 0.039697\n C 2.995128 1.069923 -0.811111\n C 4.520849 1.091641 -0.864452\n O 4.994235 2.037216 -1.803872\n C 5.111289 1.311396 0.457548\n C 5.582725 1.525833 1.540925\n H 0.653945 -0.659088 0.525516\n H 2.809073 -1.014169 -0.326840\n H 2.772216 0.068790 1.077594\n H 2.631133 2.029396 -0.429718\n H 2.632397 0.961600 -1.836330\n H 4.875197 0.124976 -1.239589\n H 4.828298 2.916202 -1.449840\n H 6.011462 1.710996 2.497629"
  },
  {
    "path": "test/qm7/4514.xyz",
    "content": "17\ncharge = 0\n O 4.665420 -0.539552 -1.193600\n C 4.471094 0.725455 -0.589904\n C 3.086943 0.762029 0.014690\n C 2.908388 -0.261529 1.111168\n O 1.602895 -0.115914 1.637303\n C 1.250630 -0.954122 2.626450\n C 1.977407 -1.916044 3.188683\n H 5.544700 -0.567759 -1.576511\n H 4.564127 1.531274 -1.329701\n H 5.224781 0.903796 0.191426\n H 2.344565 0.587397 -0.769255\n H 2.904404 1.761463 0.420771\n H 3.644202 -0.106424 1.912422\n H 3.042799 -1.276220 0.722379\n H 0.233866 -0.749353 2.945665\n H 2.991344 -2.149391 2.894748\n H 1.534455 -2.503046 3.981078"
  },
  {
    "path": "test/qm7/4515.xyz",
    "content": "17\ncharge = 0\n O 2.426280 1.024206 -0.158068\n C 2.125282 0.440705 1.091654\n C 3.435284 0.026228 1.716254\n O 3.151529 -0.552270 2.967678\n C 4.290887 -0.971237 3.636334\n C 4.122120 -2.082386 4.603126\n C 4.871540 -2.313698 3.316383\n H 1.606501 1.298129 -0.573331\n H 1.483191 -0.443203 0.983324\n H 1.616599 1.148463 1.758975\n H 4.084007 0.906319 1.829522\n H 3.952036 -0.687999 1.061447\n H 4.981927 -0.167705 3.889384\n H 3.128889 -2.506914 4.675813\n H 4.675195 -2.046181 5.533028\n H 4.364521 -2.892980 2.554547\n H 5.946503 -2.440487 3.350330"
  },
  {
    "path": "test/qm7/4516.xyz",
    "content": "15\ncharge = 0\n O 2.248566 0.161402 -0.797423\n C 3.006151 -0.687634 -0.422008\n C 3.827671 -0.566551 0.834255\n O 4.581499 -1.736495 0.991492\n C 5.401901 -1.706684 2.112248\n C 6.633131 -2.528582 2.051493\n C 6.731319 -1.025372 2.019255\n H 3.158634 -1.634678 -0.981837\n H 3.145571 -0.399763 1.681490\n H 4.466963 0.324715 0.751621\n H 4.862567 -1.648241 3.056661\n H 6.814503 -3.052016 1.121472\n H 6.944616 -3.055648 2.944078\n H 6.983545 -0.574823 1.067092\n H 7.113043 -0.505030 2.888731"
  },
  {
    "path": "test/qm7/4517.xyz",
    "content": "13\ncharge = 0\n O 2.378087 1.209456 0.832127\n C 1.952965 0.966957 -0.260668\n C 2.835678 0.640687 -1.466463\n O 2.278536 0.413538 -2.516341\n C 4.287018 0.628068 -1.258677\n C 5.091954 -0.360884 -2.077299\n C 5.153402 1.072554 -2.419622\n H 0.871561 0.955598 -0.504541\n H 4.617219 0.853906 -0.253865\n H 4.514690 -1.006601 -2.727360\n H 5.936011 -0.820454 -1.579826\n H 4.617948 1.400168 -3.302086\n H 6.041332 1.637218 -2.166888"
  },
  {
    "path": "test/qm7/4518.xyz",
    "content": "15\ncharge = 0\n O 3.396564 -0.950072 -0.742134\n C 2.523022 0.087043 -0.422888\n C 1.186145 -0.464414 0.001734\n O 0.963358 -1.646111 0.026522\n C 3.075483 0.989482 0.650355\n C 4.042547 2.064536 0.269776\n C 2.655627 2.429060 0.697039\n H 2.887146 -1.768942 -0.643523\n H 2.322484 0.712165 -1.313295\n H 0.420200 0.278242 0.296277\n H 3.248594 0.492847 1.599794\n H 4.294589 2.157968 -0.779614\n H 4.860148 2.270717 0.948205\n H 1.970454 2.784326 -0.064278\n H 2.516647 2.886943 1.667840"
  },
  {
    "path": "test/qm7/4519.xyz",
    "content": "15\ncharge = 0\n O 0.949237 -0.208656 -1.053506\n C 2.130367 0.469067 -1.324092\n C 3.267532 -0.079110 -0.483732\n O 2.999308 -0.885259 0.381952\n C 4.652419 0.372438 -0.710606\n C 5.232227 0.352027 -2.111190\n C 4.969495 1.649955 -1.446537\n H 1.160351 -0.784306 -0.299501\n H 2.377729 0.400028 -2.391549\n H 2.036734 1.541529 -1.089989\n H 5.322181 0.073375 0.086267\n H 4.581586 0.046741 -2.920463\n H 6.253303 0.004369 -2.198303\n H 4.141361 2.247880 -1.804781\n H 5.808780 2.223523 -1.075161"
  },
  {
    "path": "test/qm7/4520.xyz",
    "content": "17\ncharge = 0\n O 2.014243 0.968870 -0.994474\n C 2.099501 0.201996 0.196288\n C 2.998405 -0.984128 -0.100776\n O 2.453738 -1.741913 -1.161172\n C 4.420182 -0.563375 -0.366290\n C 5.379009 -0.456556 0.780844\n C 5.515469 -1.566840 -0.217034\n H 1.293593 1.595662 -0.912770\n H 1.110057 -0.167466 0.491115\n H 2.519819 0.793652 1.019373\n H 2.989837 -1.641378 0.776700\n H 2.233872 -1.112665 -1.857278\n H 4.529353 0.168907 -1.159755\n H 5.014427 -0.710694 1.770165\n H 6.109430 0.342634 0.768470\n H 5.235670 -2.566963 0.092454\n H 6.342994 -1.530842 -0.914261"
  },
  {
    "path": "test/qm7/4521.xyz",
    "content": "11\ncharge = 0\n O 2.944518 1.177122 0.335093\n C 2.261891 0.276910 -0.060818\n C 2.831763 -1.053705 -0.555541\n O 2.066442 -1.896114 -0.933653\n C 4.337491 -1.172914 -0.516111\n C 4.851369 -2.438805 -0.988264\n C 5.276868 -3.488438 -1.379930\n H 1.155630 0.320950 -0.106771\n H 4.655313 -0.972359 0.514547\n H 4.747833 -0.335048 -1.093254\n H 5.651193 -4.421898 -1.728509"
  },
  {
    "path": "test/qm7/4522.xyz",
    "content": "13\ncharge = 0\n O 0.663708 -0.144262 0.394425\n C 1.861107 -0.163940 0.409113\n C 2.659988 -1.416215 0.665623\n O 4.020088 -1.096386 0.614601\n C 4.840378 -2.216850 0.845183\n C 6.239907 -1.835820 0.782485\n C 7.402723 -1.548474 0.736203\n H 2.473518 0.745031 0.233609\n H 2.383188 -2.166429 -0.091551\n H 2.367078 -1.820663 1.647121\n H 4.640391 -2.998355 0.096199\n H 4.624136 -2.652949 1.832492\n H 8.433791 -1.286997 0.693818"
  },
  {
    "path": "test/qm7/4523.xyz",
    "content": "15\ncharge = 0\n O 0.285879 2.019223 -1.398757\n C 1.543290 2.102616 -0.819907\n C 2.633960 1.743472 -1.795433\n O 2.347837 1.491916 -2.941798\n C 4.049226 1.693283 -1.272074\n C 5.054250 2.207953 -2.249638\n C 5.986327 3.101610 -1.955720\n H 0.446603 1.797451 -2.329585\n H 1.626117 1.437319 0.052906\n H 1.754000 3.120497 -0.453578\n H 4.240825 0.629774 -1.066607\n H 4.120290 2.215177 -0.313970\n H 4.976866 1.807693 -3.256104\n H 6.079962 3.523736 -0.959714\n H 6.693477 3.443180 -2.702212"
  },
  {
    "path": "test/qm7/4524.xyz",
    "content": "13\ncharge = 0\n O 1.440234 -0.834256 0.149148\n C 2.527564 -0.436502 -0.614896\n C 3.058227 0.894905 -0.166399\n O 2.538451 1.475009 0.755151\n C 4.253058 1.507483 -0.879253\n C 4.813895 0.740892 -1.975367\n C 5.281426 0.110747 -2.882690\n H 1.300136 -0.125927 0.796214\n H 2.269035 -0.356432 -1.681558\n H 3.351029 -1.164636 -0.562500\n H 5.013279 1.692257 -0.112667\n H 3.936259 2.496842 -1.226444\n H 5.697100 -0.447793 -3.688137"
  },
  {
    "path": "test/qm7/4525.xyz",
    "content": "17\ncharge = 0\n O 2.157323 0.955722 -0.757285\n C 2.153775 0.184306 0.432945\n C 2.852772 -1.125430 0.123323\n O 2.180407 -1.788228 -0.926500\n C 4.336872 -0.927003 -0.193986\n C 5.047299 -2.216942 -0.427885\n C 6.132684 -2.613889 0.222195\n H 1.521390 1.668072 -0.672328\n H 1.127476 -0.033046 0.751684\n H 2.672567 0.708189 1.246283\n H 2.762150 -1.773568 1.001353\n H 2.024894 -1.121505 -1.605717\n H 4.814567 -0.380597 0.626100\n H 4.405428 -0.292245 -1.085751\n H 4.610296 -2.862555 -1.185712\n H 6.594327 -1.997560 0.988382\n H 6.603485 -3.567122 0.010808"
  },
  {
    "path": "test/qm7/4526.xyz",
    "content": "15\ncharge = 0\n O 2.754856 1.066303 0.085233\n C 2.399701 -0.202686 0.607165\n C 2.904800 -1.247210 -0.370041\n O 2.318978 -1.053659 -1.631936\n C 4.438666 -1.241625 -0.439743\n C 4.975229 -2.289755 -1.287779\n C 5.415051 -3.168062 -1.977362\n H 2.250039 1.745936 0.535116\n H 1.311237 -0.302335 0.687895\n H 2.842540 -0.361746 1.599294\n H 2.574128 -2.231126 -0.024505\n H 2.422069 -0.118405 -1.841840\n H 4.841283 -1.357260 0.572996\n H 4.772539 -0.262593 -0.798119\n H 5.800775 -3.942459 -2.596673"
  },
  {
    "path": "test/qm7/4527.xyz",
    "content": "17\ncharge = 0\n O 0.870058 0.040943 0.015248\n C 2.281617 0.061451 0.031152\n C 2.699980 1.253412 0.857552\n O 4.101702 1.290598 0.886774\n C 4.599854 2.381783 1.621833\n C 6.085940 2.396423 1.533087\n C 6.893243 2.500134 2.577547\n H 0.580750 -0.714416 -0.499766\n H 2.698281 0.161641 -0.979395\n H 2.696799 -0.849848 0.480335\n H 2.285547 1.161531 1.872295\n H 2.290385 2.173001 0.413526\n H 4.278625 2.324297 2.672549\n H 4.193232 3.319754 1.206902\n H 6.494530 2.334095 0.527405\n H 6.504893 2.552124 3.590146\n H 7.969871 2.541787 2.461310"
  },
  {
    "path": "test/qm7/4528.xyz",
    "content": "15\ncharge = 0\n O 1.051463 0.033451 0.083873\n C 2.462651 0.014784 0.080673\n C 2.917950 1.255087 -0.648815\n O 4.322778 1.256141 -0.662879\n C 4.839178 2.381190 -1.325460\n C 6.291803 2.349226 -1.320409\n C 7.490780 2.349741 -1.331942\n H 0.735646 -0.747800 0.541616\n H 2.857531 -0.870075 -0.434607\n H 2.872836 0.026055 1.098543\n H 2.528162 2.148173 -0.138520\n H 2.513478 1.251858 -1.671715\n H 4.495150 3.307253 -0.838809\n H 4.480821 2.414267 -2.366266\n H 8.555085 2.343842 -1.338483"
  },
  {
    "path": "test/qm7/4529.xyz",
    "content": "15\ncharge = 0\n O 2.634473 0.575247 -0.666752\n C 2.184265 -0.046602 0.250982\n O 2.882994 -0.627798 1.223051\n C 4.301892 -0.493465 1.148105\n C 4.942708 0.783769 1.698156\n C 6.043112 -0.116490 2.298216\n C 5.067033 -1.307379 2.185849\n H 1.111814 -0.226951 0.418138\n H 4.622887 -0.695969 0.124698\n H 4.314974 1.214015 2.481754\n H 5.218382 1.560136 0.985767\n H 6.415691 0.135583 3.290388\n H 6.892530 -0.222863 1.621469\n H 4.470240 -1.413280 3.094053\n H 5.452897 -2.283473 1.891117"
  },
  {
    "path": "test/qm7/4530.xyz",
    "content": "15\ncharge = 0\n O 1.113641 0.051874 -0.099600\n C 2.431917 0.271564 0.055145\n O 2.949364 0.333864 1.138999\n C 3.151860 0.423861 -1.246930\n C 4.060076 1.666363 -1.402324\n C 5.101389 0.774029 -2.099741\n C 4.417286 -0.441982 -1.451430\n H 0.742718 -0.031738 0.790631\n H 2.455426 0.325268 -2.079761\n H 4.408876 1.995700 -0.422062\n H 3.650304 2.516716 -1.948281\n H 6.153545 0.946983 -1.871913\n H 4.972390 0.777430 -3.184175\n H 4.862573 -0.682126 -0.484431\n H 4.306146 -1.354207 -2.038437"
  },
  {
    "path": "test/qm7/4531.xyz",
    "content": "15\ncharge = 0\n O 5.317119 -1.836345 -1.037228\n C 4.227334 -2.012060 -1.500611\n O 3.484315 -1.108592 -2.130242\n C 4.055411 0.207983 -2.262150\n C 5.018592 0.299900 -3.399701\n C 4.496912 0.396630 -4.800222\n C 5.112689 1.594905 -4.149529\n H 3.680170 -2.965868 -1.462387\n H 4.533446 0.475262 -1.317593\n H 3.196591 0.859576 -2.431082\n H 5.943648 -0.245572 -3.254247\n H 3.421953 0.390139 -4.936627\n H 5.050706 -0.103913 -5.584097\n H 4.454637 2.402081 -3.849036\n H 6.091497 1.918071 -4.479448"
  },
  {
    "path": "test/qm7/4532.xyz",
    "content": "15\ncharge = 0\n O 3.278555 2.963268 0.766317\n C 2.534136 1.883580 0.471226\n O 1.439866 1.747811 0.932073\n C 3.162685 0.895276 -0.495141\n C 4.665888 0.881994 -0.526223\n C 5.385797 0.452356 -1.761857\n C 5.421930 1.893471 -1.358430\n H 4.129710 2.886738 0.312300\n H 2.773367 1.146391 -1.489102\n H 2.757131 -0.087382 -0.247118\n H 5.137367 0.601131 0.410929\n H 4.784929 0.188035 -2.623691\n H 6.290788 -0.130488 -1.649653\n H 4.847728 2.591773 -1.957803\n H 6.352403 2.291334 -0.972227"
  },
  {
    "path": "test/qm7/4533.xyz",
    "content": "11\ncharge = 0\n O 2.619408 0.910514 -0.574076\n C 2.144737 -0.033202 -0.025528\n O 2.832096 -1.039111 0.559193\n C 4.197640 -0.983624 0.526956\n C 4.899531 -1.961874 1.095607\n C 6.311951 -1.977569 1.104748\n C 7.513872 -2.024080 1.131797\n H 1.072488 -0.234820 0.091663\n H 4.624100 -0.123893 0.027213\n H 4.375286 -2.784204 1.573609\n H 8.577401 -2.057298 1.151107"
  },
  {
    "path": "test/qm7/4534.xyz",
    "content": "13\ncharge = 0\n O 2.820125 2.478786 1.604323\n C 2.252336 2.034906 0.648998\n O 2.822121 1.433933 -0.393193\n C 4.246678 1.313828 -0.355858\n C 4.941934 2.590803 -0.806049\n C 4.643497 2.963582 -2.178081\n C 4.395063 3.260818 -3.313669\n H 1.163437 2.058372 0.499580\n H 4.476612 0.489133 -1.029124\n H 4.560352 1.065700 0.659319\n H 6.021138 2.436902 -0.696539\n H 4.673320 3.404848 -0.127006\n H 4.174290 3.528789 -4.319700"
  },
  {
    "path": "test/qm7/4535.xyz",
    "content": "13\ncharge = 0\n O 1.449992 0.421321 0.761417\n C 2.750914 0.253459 0.452569\n O 3.619574 0.272096 1.287780\n C 2.940327 0.053607 -0.989822\n C 4.165127 -0.131347 -1.494487\n C 4.447375 -0.335089 -2.894405\n C 5.680142 -0.517109 -3.369469\n H 1.412344 0.545386 1.719923\n H 2.056221 0.062624 -1.617277\n H 5.004378 -0.127784 -0.802308\n H 3.599980 -0.336464 -3.575620\n H 6.541439 -0.519774 -2.709447\n H 5.865908 -0.668136 -4.425763"
  },
  {
    "path": "test/qm7/4536.xyz",
    "content": "11\ncharge = 0\n O 2.865041 0.322416 -1.343616\n C 2.236963 -0.052839 -0.211734\n O 1.097431 0.257864 -0.016797\n C 3.013640 -0.840494 0.773291\n C 4.346468 -0.816699 0.887556\n C 5.069037 -1.524080 1.874516\n C 5.712616 -2.115075 2.700972\n H 3.715475 -0.123361 -1.417066\n H 2.407318 -1.396566 1.477929\n H 4.949051 -0.204526 0.217926\n H 6.273869 -2.641959 3.436723"
  },
  {
    "path": "test/qm7/4537.xyz",
    "content": "13\ncharge = 0\n O 2.899181 0.272763 0.928545\n C 2.051813 0.016535 -0.083860\n O 0.859389 0.105644 0.040958\n C 2.762561 -0.379652 -1.334992\n C 2.001316 -0.758566 -2.363141\n C 4.229227 -0.358567 -1.364006\n C 4.951973 -0.034802 -2.431197\n H 2.348694 0.513437 1.686628\n H 0.922083 -0.730243 -2.278185\n H 2.442546 -1.112053 -3.286916\n H 4.732548 -0.608154 -0.435557\n H 4.488759 0.281269 -3.360007\n H 6.034508 -0.060019 -2.402280"
  },
  {
    "path": "test/qm7/4538.xyz",
    "content": "11\ncharge = 0\n O 1.014753 0.139301 0.107035\n C 2.353872 0.099511 0.000781\n O 2.916916 -0.269977 -0.991559\n C 3.045517 0.561080 1.241271\n C 2.358210 0.961208 2.316122\n C 4.467203 0.547644 1.205748\n C 5.667866 0.538535 1.181753\n H 0.669528 -0.175653 -0.739266\n H 1.276803 0.959802 2.311888\n H 2.872571 1.293385 3.208886\n H 6.731821 0.527693 1.153032"
  },
  {
    "path": "test/qm7/4539.xyz",
    "content": "11\ncharge = 0\n O 1.245321 0.587549 0.543824\n C 2.268489 -0.080292 -0.022367\n O 2.609146 -1.153123 0.378423\n C 2.894578 0.608553 -1.127829\n C 3.441965 1.153027 -2.055987\n C 4.076973 1.799609 -3.142574\n C 5.102455 1.268062 -3.808547\n H 1.117526 1.428187 0.088950\n H 3.688645 2.774315 -3.424643\n H 5.505226 0.297872 -3.543868\n H 5.559776 1.797743 -4.635083"
  },
  {
    "path": "test/qm7/4540.xyz",
    "content": "9\ncharge = 0\n O 0.947064 -0.101643 -0.230046\n C 2.270340 0.105349 -0.131181\n O 2.833394 0.916764 -0.801681\n C 2.939742 -0.729225 0.844123\n C 3.530727 -1.409837 1.649816\n C 4.195487 -2.175563 2.556243\n C 4.783018 -2.854638 3.359635\n H 0.674088 -0.791324 0.386893\n H 5.305441 -3.453283 4.068898"
  },
  {
    "path": "test/qm7/4541.xyz",
    "content": "15\ncharge = 0\n O 0.928578 0.300330 0.611092\n C 2.245911 0.125803 0.399351\n O 2.671363 -0.666203 -0.396321\n C 3.068254 1.034119 1.266812\n C 4.565282 0.814071 1.110520\n C 5.360737 1.785862 1.917267\n C 6.221860 1.458697 2.870160\n H 0.470632 -0.310736 0.016961\n H 2.750691 0.890913 2.304206\n H 2.789609 2.064092 1.017529\n H 4.821341 0.911802 0.050114\n H 4.820651 -0.209765 1.394334\n H 5.203889 2.839676 1.689272\n H 6.409679 0.421379 3.130459\n H 6.774332 2.211771 3.419924"
  },
  {
    "path": "test/qm7/4542.xyz",
    "content": "13\ncharge = 0\n O 1.128040 0.249735 -0.157688\n C 2.475976 0.233301 -0.181588\n O 3.069246 0.781989 -1.060687\n C 3.127877 -0.512288 0.959436\n C 4.648521 -0.489815 0.865507\n C 5.274534 -1.206022 1.963295\n C 5.772837 -1.802225 2.878159\n H 0.799836 -0.233048 0.608523\n H 2.762715 -1.545047 0.961414\n H 2.799266 -0.068151 1.905326\n H 4.996369 0.546572 0.849765\n H 4.960211 -0.923428 -0.088528\n H 6.226072 -2.328261 3.684766"
  },
  {
    "path": "test/qm7/4543.xyz",
    "content": "14\ncharge = 0\n C -1.006681 -0.005910 -1.076906\n C -0.604383 0.992723 0.018223\n C -1.053862 -0.057970 1.044104\n C -0.620597 -1.083285 -0.033093\n C 0.873387 -1.085481 0.000087\n N 1.550999 -0.008277 0.041599\n O 0.813334 1.154379 0.053727\n H -0.462479 0.020504 -2.020960\n H -2.082733 0.022404 -1.248600\n H -1.006266 2.004526 0.034118\n H -2.136512 -0.036935 1.168991\n H -0.552181 -0.078473 2.011569\n H -1.062077 -2.077525 -0.067317\n H 1.458552 -1.999981 -0.009343"
  },
  {
    "path": "test/qm7/4544.xyz",
    "content": "14\ncharge = 0\n C -0.857291 0.000054 -1.258901\n C -0.629955 0.987362 -0.102615\n N -1.288087 -0.000091 0.837424\n C -0.629896 -0.987388 -0.102741\n C 0.827651 -0.725533 0.301243\n O 1.595342 0.000088 -0.653666\n C 0.827608 0.725544 0.301334\n H -0.184256 0.000129 -2.115067\n H -1.902507 0.000042 -1.569951\n H -0.991805 2.014352 -0.103730\n H -2.287699 -0.000107 0.631984\n H -0.991686 -2.014398 -0.103986\n H 1.367386 -1.354966 0.997106\n H 1.367306 1.354922 0.997276"
  },
  {
    "path": "test/qm7/4545.xyz",
    "content": "14\ncharge = 0\n C -0.982330 0.190625 1.024893\n C -1.248043 -0.155474 -0.448546\n N -0.616824 -1.480247 -0.137237\n C 0.278584 -0.631776 0.716390\n C 1.007226 0.239229 -0.328741\n O 0.561983 1.589898 -0.426668\n C -0.113855 0.589065 -1.184155\n H -1.653528 -0.359425 1.679573\n H -0.873005 1.232884 1.307758\n H -2.241412 -0.158333 -0.894539\n H -0.127864 -1.877588 -0.940468\n H 0.872250 -1.129774 1.481412\n H 2.019678 0.037771 -0.660532\n H -0.080361 0.693136 -2.262940"
  },
  {
    "path": "test/qm7/4546.xyz",
    "content": "13\ncharge = 0\n C 2.069931 -0.131732 -0.126562\n C 0.737513 -0.830148 0.084244\n N -0.387369 -1.292504 -0.666014\n C -1.420033 -0.444502 -0.229199\n N -1.372877 0.696659 0.367914\n O -0.109761 1.308800 0.628528\n C 0.777709 0.620061 -0.192485\n H 2.617835 -0.140607 -1.061760\n H 2.688631 -0.171825 0.761589\n H 0.624267 -1.004593 1.153765\n H -0.627742 -2.274611 -0.654339\n H -2.435214 -0.793561 -0.394762\n H 0.548409 0.833452 -1.235110"
  },
  {
    "path": "test/qm7/4547.xyz",
    "content": "13\ncharge = 0\n C 2.067873 -0.133412 -0.072471\n C 0.700422 -0.791292 0.039759\n N -0.384489 -1.253551 -0.766944\n N -1.480407 -0.468615 -0.353712\n C -1.308085 0.666970 0.202780\n O -0.140020 1.373436 0.459595\n C 0.807646 0.643185 -0.277742\n H 2.692936 -0.182996 -0.956698\n H 2.607739 -0.155884 0.866184\n H 0.497281 -0.919408 1.105580\n H -0.659017 -2.220058 -0.647183\n H -2.185087 1.225336 0.507216\n H 0.665627 0.834468 -1.337372"
  },
  {
    "path": "test/qm7/4548.xyz",
    "content": "14\ncharge = 0\n C -0.809737 0.000204 -1.315610\n C -0.601276 0.964980 -0.145071\n O -1.318849 -0.000492 0.689412\n C -0.601020 -0.965249 -0.145675\n C 0.848179 -0.740402 0.321207\n N 1.777409 0.000299 -0.511447\n C 0.847980 0.740225 0.321673\n H -0.154966 0.000564 -2.188452\n H -1.851904 0.000163 -1.626259\n H -1.011437 1.972418 -0.111069\n H -1.010911 -1.972818 -0.112304\n H 1.267133 -1.352800 1.109623\n H 1.527726 0.000579 -1.492410\n H 1.266772 1.352240 1.110473"
  },
  {
    "path": "test/qm7/4549.xyz",
    "content": "14\ncharge = 0\n C -1.636788 0.648200 0.581513\n C -1.066692 -0.351317 -0.342747\n C 0.048943 -1.162008 0.217990\n O 1.219662 -1.120138 -0.588779\n C 1.136782 -0.242264 0.529526\n C 0.714632 1.153908 0.139558\n N -0.648798 1.053697 -0.407254\n H -1.329760 0.598168 1.624270\n H -2.637883 1.029504 0.414562\n H -1.635870 -0.731732 -1.184585\n H -0.128357 -2.091089 0.752029\n H 1.856653 -0.422149 1.322025\n H 1.374926 1.553729 -0.634653\n H 0.735651 1.837781 0.993045"
  },
  {
    "path": "test/qm7/4550.xyz",
    "content": "12\ncharge = 0\n C 2.038665 -0.180189 -0.136189\n C 0.679518 -0.773589 0.137264\n O -0.434315 -1.328038 -0.531378\n C -1.412076 -0.427513 -0.174913\n N -1.357428 0.730952 0.378298\n O -0.114035 1.366258 0.614192\n C 0.768190 0.640382 -0.192098\n H 2.543325 -0.229297 -1.093586\n H 2.693765 -0.233187 0.725264\n H 0.573985 -0.940631 1.206285\n H -2.411497 -0.802533 -0.363197\n H 0.533502 0.825584 -1.240250"
  },
  {
    "path": "test/qm7/4551.xyz",
    "content": "14\ncharge = 0\n C -2.589253 0.414395 0.634285\n C -2.448310 0.358292 -0.869165\n C -1.272218 0.135370 0.016650\n C -0.499630 -1.158350 0.103326\n C 0.879702 -0.614951 -0.085536\n N 0.946940 0.652813 -0.087322\n O -0.308981 1.188696 0.071964\n H -3.098503 -0.396199 1.142241\n H -2.720737 1.391593 1.082343\n H -2.485803 1.299223 -1.403891\n H -2.859507 -0.493811 -1.398243\n H -0.780922 -1.877957 -0.669259\n H -0.595196 -1.657382 1.074823\n H 1.791727 -1.188751 -0.186704"
  },
  {
    "path": "test/qm7/4552.xyz",
    "content": "12\ncharge = 0\n C -2.566259 0.386452 0.635151\n C -2.423364 0.382141 -0.887777\n C -1.248758 0.243842 0.003132\n O -0.543396 -0.978411 0.057082\n C 0.734187 -0.598108 -0.116395\n N 0.966257 0.646325 -0.117815\n O -0.280241 1.254453 0.104288\n H -2.996656 -0.489447 1.104164\n H -2.782109 1.330318 1.120113\n H -2.543697 1.325870 -1.405014\n H -2.763955 -0.497150 -1.420417\n H 1.489191 -1.361275 -0.226002"
  },
  {
    "path": "test/qm7/4553.xyz",
    "content": "16\ncharge = 0\n C 1.876565 0.058776 -0.746952\n O 1.684795 -0.113525 0.649359\n C 0.537451 0.021480 -0.175617\n C -0.346499 1.237364 0.048514\n C -1.752720 0.695456 -0.182976\n N -1.630562 -0.685704 0.260834\n C -0.389680 -1.171375 -0.319844\n H 2.264319 -0.811511 -1.273967\n H 2.307815 1.012269 -1.045268\n H -0.097195 2.074952 -0.604171\n H -0.225268 1.558267 1.085452\n H -2.016418 0.780858 -1.251548\n H -2.513425 1.225055 0.394183\n H -2.428565 -1.249987 0.002706\n H -0.485573 -1.428901 -1.388959\n H 0.000351 -2.041263 0.212662"
  },
  {
    "path": "test/qm7/4554.xyz",
    "content": "16\ncharge = 0\n C 1.864979 0.082012 -0.771586\n N 1.796372 -0.182986 0.667376\n C 0.565712 0.020856 -0.081460\n C -0.318750 1.235928 0.146343\n C -1.697482 0.692912 -0.205979\n O -1.658827 -0.666229 0.177489\n C -0.394701 -1.151055 -0.228486\n H 2.200339 -0.757668 -1.373125\n H 2.218323 1.051762 -1.109628\n H 2.032788 0.654303 1.190327\n H -0.029568 2.099505 -0.455172\n H -0.292000 1.521425 1.202418\n H -1.886135 0.781439 -1.287040\n H -2.515735 1.174520 0.330390\n H -0.436493 -1.486857 -1.275560\n H -0.116310 -1.992466 0.406885"
  },
  {
    "path": "test/qm7/4555.xyz",
    "content": "14\ncharge = 0\n C 1.622607 -0.070073 0.299462\n C 0.878870 -1.417276 0.457325\n C -0.253279 -0.867911 -0.437487\n C -1.324316 -0.104586 0.270617\n N -1.234459 1.160125 0.184072\n O -0.125684 1.508689 -0.566019\n C 0.636797 0.328731 -0.813696\n H 2.675531 -0.121224 0.021794\n H 1.518635 0.585651 1.164731\n H 0.602905 -1.713292 1.470635\n H 1.401688 -2.248765 -0.017488\n H -0.656891 -1.533881 -1.204422\n H -2.163480 -0.527278 0.809767\n H 1.041687 0.392100 -1.822980"
  },
  {
    "path": "test/qm7/4556.xyz",
    "content": "16\ncharge = 0\n C -1.490872 0.776832 0.146435\n C -1.392497 -0.722814 -0.081702\n C 0.005920 -1.242663 0.173796\n N 1.045389 -1.048440 -0.838179\n C 1.108132 -0.279438 0.393651\n C 0.786632 1.189803 0.352482\n O -0.377994 1.461243 -0.389881\n H -1.559197 0.989976 1.224121\n H -2.376625 1.194835 -0.335504\n H -1.690125 -0.970446 -1.106525\n H -2.100604 -1.231883 0.578604\n H 0.065221 -2.212432 0.658868\n H 0.677928 -0.452646 -1.576649\n H 1.928075 -0.545276 1.056199\n H 1.595628 1.747420 -0.128009\n H 0.677477 1.568328 1.381182"
  },
  {
    "path": "test/qm7/4557.xyz",
    "content": "16\ncharge = 0\n C -1.703626 0.654072 0.350893\n N -1.757718 -0.724696 -0.268299\n C -0.274693 -0.772902 0.010730\n C 1.037554 -1.141105 -0.636623\n C 1.888154 0.020326 0.010527\n O 1.005367 1.075092 0.483238\n C -0.223506 0.700380 -0.082479\n H -1.848483 0.566465 1.429182\n H -2.394709 1.386066 -0.068152\n H -1.906822 -0.606750 -1.268418\n H -0.214166 -1.051855 1.069659\n H 1.008844 -1.038848 -1.723733\n H 1.447832 -2.119766 -0.383959\n H 2.586368 0.442074 -0.717246\n H 2.456212 -0.337833 0.871779\n H -0.242707 0.994282 -1.145990"
  },
  {
    "path": "test/qm7/4558.xyz",
    "content": "12\ncharge = 0\n C 1.330663 -0.807454 0.142149\n C 2.560183 0.169035 -0.017437\n C 3.223892 -0.659330 1.058245\n N 4.234092 -0.910380 1.829990\n O 3.795874 -2.025143 2.544062\n C 2.547275 -2.383233 2.163087\n C 2.136801 -1.529178 1.204899\n H 1.102230 -1.394982 -0.748095\n H 0.416742 -0.328533 0.496106\n H 2.360650 1.206740 0.252615\n H 3.046921 0.139073 -0.993019\n H 2.147887 -3.242224 2.679320"
  },
  {
    "path": "test/qm7/4559.xyz",
    "content": "11\ncharge = 0\n C 1.483726 0.452136 -0.551672\n C 2.563798 0.034846 0.529403\n C 3.101446 1.444811 0.396530\n N 3.893631 2.431849 0.652356\n O 3.411433 3.430798 -0.167203\n N 2.323454 3.038528 -0.918556\n C 2.151479 1.811851 -0.553970\n H 0.454015 0.444537 -0.194095\n H 1.545259 -0.094130 -1.492944\n H 3.247665 -0.752167 0.211448\n H 2.155896 -0.212662 1.509505"
  },
  {
    "path": "test/qm7/4560.xyz",
    "content": "16\ncharge = 0\n C -1.515761 0.779969 0.121804\n C -1.366883 -0.723932 -0.115744\n C 0.033913 -1.208779 0.160972\n O 1.007088 -0.929049 -0.843328\n C 1.119859 -0.256565 0.400246\n C 0.829930 1.221773 0.367649\n N -0.387954 1.572409 -0.332766\n H -1.627509 0.967855 1.196046\n H -2.426652 1.151037 -0.355128\n H -1.613003 -0.974208 -1.153452\n H -2.072072 -1.275237 0.514302\n H 0.126760 -2.210222 0.577465\n H 1.969200 -0.567046 1.008859\n H 1.669467 1.749853 -0.094817\n H 0.760869 1.581552 1.402289\n H -0.250672 1.433209 -1.327197"
  },
  {
    "path": "test/qm7/4561.xyz",
    "content": "16\ncharge = 0\n C -1.722497 0.658695 0.362423\n O -1.709110 -0.660427 -0.263219\n C -0.290321 -0.683921 0.037053\n C 0.973839 -1.087482 -0.674677\n C 1.896232 -0.019907 0.025702\n N 1.028003 1.092877 0.563275\n C -0.240032 0.795077 -0.048636\n H -1.885966 0.576771 1.442844\n H -2.456953 1.317584 -0.101922\n H -0.193658 -0.991128 1.089949\n H 0.910157 -0.917239 -1.751171\n H 1.332102 -2.101242 -0.491445\n H 2.639762 0.359978 -0.679917\n H 2.436173 -0.479958 0.856624\n H 1.402671 1.988896 0.283292\n H -0.275122 1.070227 -1.113865"
  },
  {
    "path": "test/qm7/4562.xyz",
    "content": "14\ncharge = 0\n C -1.360633 0.626045 0.111441\n C -1.496176 -0.853468 -0.179346\n C -0.291314 -1.623601 0.212951\n C 0.923498 -1.107383 0.423197\n C 1.398216 0.254976 0.221387\n N 0.892158 1.309022 -0.299273\n O -0.417191 1.301772 -0.703891\n H -1.099236 0.784580 1.163501\n H -2.303818 1.137616 -0.090567\n H -1.717360 -0.996181 -1.243130\n H -2.369679 -1.241840 0.359988\n H -0.419450 -2.689663 0.379563\n H 1.705821 -1.785029 0.751721\n H 2.437954 0.423463 0.493558"
  },
  {
    "path": "test/qm7/4563.xyz",
    "content": "16\ncharge = 0\n C 1.726368 -0.106809 -0.029359\n C 0.859249 -1.217202 0.548063\n C -0.395646 -1.470045 -0.276473\n C -1.448426 -0.403074 -0.159259\n N -1.391515 0.831085 0.139247\n O -0.155773 1.430336 0.314665\n C 0.876885 1.023196 -0.574794\n H 2.351656 -0.488604 -0.844686\n H 2.406000 0.271413 0.738815\n H 0.557228 -0.950876 1.564431\n H 1.435771 -2.142791 0.626992\n H -0.869321 -2.400825 0.050172\n H -0.144846 -1.630773 -1.333156\n H -2.479125 -0.728876 -0.292086\n H 1.478726 1.919970 -0.743033\n H 0.419396 0.748887 -1.531829"
  },
  {
    "path": "test/qm7/4564.xyz",
    "content": "16\ncharge = 0\n C 0.271409 -1.027532 -1.016466\n O 0.594720 0.291641 -0.609042\n C 0.314881 -0.667208 0.398167\n C 1.460413 -1.076045 1.274501\n C 1.610446 -0.225323 2.552206\n C 0.911003 -1.380150 3.287185\n N 1.180398 -2.245446 2.126115\n H 1.095839 -1.595016 -1.442833\n H -0.686593 -1.136908 -1.518828\n H -0.635362 -0.507063 0.911237\n H 2.356877 -1.178022 0.653245\n H 1.116318 0.745746 2.551858\n H 2.650874 -0.101155 2.849844\n H -0.151986 -1.181583 3.471067\n H 1.364569 -1.726563 4.219297\n H 0.420184 -2.840864 1.820748"
  },
  {
    "path": "test/qm7/4565.xyz",
    "content": "13\ncharge = 0\n C -1.476993 0.613756 0.304461\n C -1.336638 -0.760229 -0.333570\n C -0.240640 -1.499836 0.357223\n N 0.974106 -1.131045 0.393802\n N 1.392078 -0.075580 -0.375731\n C 0.767691 1.023681 -0.503476\n O -0.403333 1.486302 -0.045586\n H -1.520300 0.526190 1.393001\n H -2.383020 1.123587 -0.033941\n H -1.123501 -0.641268 -1.401929\n H -2.282724 -1.297641 -0.242288\n H -0.483354 -2.376711 0.954917\n H 1.273728 1.803194 -1.067492"
  },
  {
    "path": "test/qm7/4566.xyz",
    "content": "14\ncharge = 0\n C 0.919171 -1.088557 0.283552\n C -0.518304 -1.575702 0.077536\n C -1.457057 -0.550762 -0.480241\n N -1.409379 0.713457 -0.425951\n O -0.335995 1.171641 0.381626\n C 0.867187 1.162655 -0.318707\n O 1.267359 -0.128929 -0.688859\n H 1.611565 -1.922942 0.157067\n H 1.051225 -0.687333 1.293215\n H -0.933223 -1.970706 1.013282\n H -0.525307 -2.412458 -0.627610\n H -2.312255 -0.915464 -1.048578\n H 1.579536 1.616020 0.381451\n H 0.809277 1.740178 -1.246685"
  },
  {
    "path": "test/qm7/4567.xyz",
    "content": "16\ncharge = 0\n C -0.143320 -1.274084 -0.457463\n N 1.140156 -1.009893 -1.106703\n C 0.794550 -0.286674 0.106489\n C 1.614512 -0.568197 1.329962\n C 0.958458 -0.263529 2.684195\n C 1.252407 -1.733108 2.986852\n O 1.726599 -1.962254 1.653224\n H -0.212649 -2.251383 0.005561\n H -1.052104 -0.907194 -0.924158\n H 1.014978 -0.421966 -1.922780\n H 0.522862 0.764374 0.012077\n H 2.611299 -0.123559 1.208440\n H -0.102462 -0.022277 2.610794\n H 1.459116 0.472886 3.310755\n H 0.393162 -2.365106 3.230449\n H 2.041327 -1.902535 3.727694"
  },
  {
    "path": "test/qm7/4568.xyz",
    "content": "16\ncharge = 0\n C 0.285859 -1.757486 -1.084703\n C 0.599553 -0.313764 -1.038060\n N 0.176631 -1.017206 0.157962\n C 1.204617 -1.271975 1.130083\n C 1.290486 -0.277064 2.291217\n O 1.149347 -1.328654 3.256136\n C 0.854750 -2.282458 2.226427\n H 1.122719 -2.443354 -1.193484\n H -0.649542 -2.101889 -1.511026\n H -0.103105 0.412988 -1.429776\n H 1.646823 -0.031266 -1.115555\n H 2.181410 -1.469113 0.662660\n H 0.446743 0.421055 2.316761\n H 2.230513 0.268123 2.414360\n H -0.202745 -2.568098 2.220188\n H 1.482442 -3.174739 2.303129"
  },
  {
    "path": "test/qm7/4569.xyz",
    "content": "16\ncharge = 0\n C 1.129991 0.239537 0.751983\n C 0.803434 1.704703 0.774694\n C 0.799080 2.514228 -0.438796\n O -0.413923 2.078229 0.152550\n N 2.503770 0.023735 1.151316\n C 3.081450 -1.246417 0.771978\n C 3.482879 0.000496 0.084265\n H 0.906645 -0.163642 -0.250394\n H 0.481700 -0.280385 1.465482\n H 1.001021 2.204342 1.721739\n H 1.043268 2.047300 -1.390792\n H 0.989276 3.582838 -0.377309\n H 2.456127 -1.939314 0.213288\n H 3.736666 -1.706665 1.503531\n H 3.124354 0.140675 -0.933019\n H 4.436861 0.467049 0.303794"
  },
  {
    "path": "test/qm7/4570.xyz",
    "content": "16\ncharge = 0\n C -1.688056 0.741902 0.381569\n C -1.035464 -0.420795 -0.257171\n C -0.224135 -1.380971 0.569915\n O 1.132049 -1.382757 0.165842\n C 1.703801 -0.094780 -0.007837\n C 0.776300 1.031175 0.405388\n N -0.457887 0.921167 -0.360184\n H -1.644044 0.805086 1.467169\n H -2.570606 1.184809 -0.066752\n H -1.431867 -0.805391 -1.192644\n H -0.576021 -2.405608 0.439635\n H -0.308660 -1.138781 1.637667\n H 1.959442 0.027505 -1.067220\n H 2.630793 -0.049761 0.573714\n H 1.253490 1.989010 0.182309\n H 0.601256 1.001180 1.489889"
  },
  {
    "path": "test/qm7/4571.xyz",
    "content": "16\ncharge = 0\n C -0.820337 -0.042552 -1.159724\n C -0.572476 1.056953 -0.118146\n C -1.139746 0.032985 0.865621\n N -0.673163 -1.050663 -0.059374\n C 0.760255 -1.225745 0.193105\n C 1.564818 0.056140 -0.082645\n O 0.807437 1.237643 0.131989\n H -0.136534 -0.144696 -2.004175\n H -1.849090 -0.044534 -1.524685\n H -1.014534 2.049792 -0.223120\n H -2.231138 0.029889 0.921450\n H -0.708567 0.012259 1.868680\n H 1.142973 -2.031132 -0.441843\n H 0.870546 -1.552065 1.230664\n H 1.926423 0.049991 -1.118272\n H 2.442721 0.119725 0.563776"
  },
  {
    "path": "test/qm7/4572.xyz",
    "content": "18\ncharge = 0\n C -1.452372 0.719171 0.123797\n C -1.486089 -0.781837 -0.105270\n N -0.292897 -1.454273 0.376995\n C 0.872255 -1.188545 -0.443087\n C 1.669558 0.026580 0.010613\n O 0.925610 1.180460 0.319686\n C -0.231148 1.429314 -0.441329\n H -1.486449 0.929173 1.196959\n H -2.351016 1.157382 -0.325866\n H -1.641348 -0.968323 -1.185159\n H -2.349663 -1.202463 0.417594\n H -0.464251 -2.448994 0.414904\n H 0.594026 -1.078823 -1.505466\n H 1.555058 -2.042421 -0.392986\n H 2.414849 0.252236 -0.768973\n H 2.209908 -0.217579 0.928967\n H -0.079268 1.179394 -1.501838\n H -0.390074 2.510037 -0.389629"
  },
  {
    "path": "test/qm7/4573.xyz",
    "content": "15\ncharge = 0\n C 1.715533 -0.128395 -0.098076\n C 0.830527 -1.188383 0.533611\n N -0.394462 -1.386641 -0.226578\n C -1.400344 -0.463578 -0.243499\n N -1.405594 0.790535 0.000564\n O -0.164794 1.351679 0.377713\n C 0.882294 1.074269 -0.532136\n H 2.242919 -0.533679 -0.967356\n H 2.472211 0.173163 0.631546\n H 0.593816 -0.908682 1.564997\n H 1.352294 -2.146541 0.568830\n H -0.712934 -2.336668 -0.303153\n H -2.369034 -0.849346 -0.552440\n H 1.498681 1.976488 -0.575771\n H 0.457096 0.914889 -1.528133"
  },
  {
    "path": "test/qm7/4574.xyz",
    "content": "15\ncharge = 0\n C 1.710508 -0.082163 -0.019589\n C 0.771363 -1.183145 0.459815\n N -0.366665 -1.342849 -0.432968\n N -1.448404 -0.514260 -0.203190\n C -1.293575 0.709004 0.081853\n O -0.171309 1.462008 0.183055\n C 0.931139 1.061705 -0.630670\n H 2.396424 -0.467302 -0.780053\n H 2.316960 0.271877 0.818709\n H 0.424385 -0.961488 1.478891\n H 1.300390 -2.138378 0.499752\n H -0.724201 -2.285122 -0.407236\n H -2.184843 1.291910 0.289467\n H 1.551761 1.952810 -0.736831\n H 0.556265 0.785473 -1.619604"
  },
  {
    "path": "test/qm7/4575.xyz",
    "content": "14\ncharge = 0\n C 2.089463 -0.130964 -0.046491\n C 0.776256 -0.851012 0.168895\n C -0.406914 -1.439578 -0.538159\n C -1.475974 -0.420939 -0.123083\n N -1.352400 0.748229 0.388921\n O -0.080174 1.343861 0.502740\n C 0.791805 0.572607 -0.253356\n H 2.687476 -0.241125 -0.944581\n H 2.663952 -0.013476 0.863890\n H 0.608341 -0.894512 1.243062\n H -0.709596 -2.431631 -0.187282\n H -0.309539 -1.493947 -1.626272\n H -2.520294 -0.725811 -0.150669\n H 0.577179 0.702397 -1.314304"
  },
  {
    "path": "test/qm7/4576.xyz",
    "content": "16\ncharge = 0\n C -1.631272 0.806258 0.517594\n C -1.125697 -0.344017 -0.304822\n N -0.284154 -1.324546 0.310070\n C 1.000186 -1.318149 -0.365220\n C 1.697236 0.010492 -0.057291\n O 0.793158 1.063986 0.239686\n C -0.445836 0.987439 -0.375831\n H -1.422084 0.764961 1.578599\n H -2.564501 1.274145 0.229159\n H -1.712067 -0.649733 -1.171907\n H -0.709171 -2.239773 0.314567\n H 0.895251 -1.448452 -1.454727\n H 1.619980 -2.139096 0.002913\n H 2.350167 0.294699 -0.892972\n H 2.316287 -0.087807 0.837426\n H -0.552493 1.590183 -1.275234"
  },
  {
    "path": "test/qm7/4577.xyz",
    "content": "16\ncharge = 0\n C 1.667073 -0.127507 -0.057685\n C 0.716141 -1.169665 0.491892\n O -0.414128 -1.425153 -0.323469\n C -1.431368 -0.543481 -0.178953\n C -1.351360 0.728281 0.203175\n C -0.092643 1.530570 0.394106\n N 0.977473 1.075343 -0.471549\n H 2.199406 -0.533350 -0.923931\n H 2.417495 0.040336 0.736948\n H 0.359858 -0.877122 1.486424\n H 1.244466 -2.120627 0.589049\n H -2.385550 -1.004307 -0.412936\n H -2.293620 1.252839 0.315167\n H 0.190969 1.568614 1.462760\n H -0.316134 2.563376 0.113573\n H 1.637622 1.818261 -0.648950"
  },
  {
    "path": "test/qm7/4578.xyz",
    "content": "15\ncharge = 0\n C 0.761110 -1.180967 0.432735\n C 1.692284 -0.073572 -0.024357\n O 1.009785 1.076644 -0.457945\n C -0.068070 1.461535 0.350707\n C -1.322979 0.646012 0.135009\n N -1.458116 -0.555726 -0.258464\n N -0.369016 -1.347160 -0.460373\n H 0.400597 -0.985971 1.453871\n H 1.322033 -2.118997 0.464046\n H 2.277687 -0.404246 -0.884970\n H 2.389242 0.171429 0.792358\n H -0.299931 2.493164 0.071356\n H 0.210795 1.485744 1.416656\n H -2.260015 1.184053 0.267087\n H -0.688517 -2.300932 -0.516696"
  },
  {
    "path": "test/qm7/4579.xyz",
    "content": "14\ncharge = 0\n C 1.683646 -0.157789 -0.094927\n C 0.772589 -1.142876 0.597358\n O -0.415752 -1.396323 -0.161572\n C -1.380319 -0.467755 -0.123931\n N -1.368605 0.780329 0.116430\n O -0.139343 1.400881 0.359784\n C 0.880827 1.049628 -0.561105\n H 2.181282 -0.622200 -0.951169\n H 2.461566 0.143035 0.612704\n H 0.482351 -0.775643 1.584311\n H 1.245204 -2.118183 0.715620\n H -2.355797 -0.882591 -0.360085\n H 1.515034 1.934572 -0.649839\n H 0.425898 0.864225 -1.539379"
  },
  {
    "path": "test/qm7/4580.xyz",
    "content": "15\ncharge = 0\n C 1.700655 -0.120734 -0.043466\n C 0.718000 -1.138049 0.494915\n O -0.395814 -1.373365 -0.349597\n N -1.490910 -0.558340 -0.151096\n C -1.317867 0.650078 0.197497\n C -0.078256 1.494934 0.354144\n N 1.004118 1.063161 -0.493159\n H 2.248269 -0.544199 -0.890557\n H 2.433062 0.072119 0.760835\n H 0.347090 -0.845119 1.483909\n H 1.213251 -2.106024 0.602063\n H -2.264129 1.163921 0.358016\n H 0.176771 1.571689 1.428594\n H -0.362502 2.505240 0.047623\n H 1.643472 1.821090 -0.681222"
  },
  {
    "path": "test/qm7/4581.xyz",
    "content": "14\ncharge = 0\n C 1.658990 -0.108326 -0.059397\n C 0.711296 -1.139870 0.506698\n O -0.405029 -1.394080 -0.327692\n N -1.495046 -0.569127 -0.137456\n C -1.305017 0.640201 0.198757\n C -0.050412 1.468525 0.335963\n O 1.004266 1.062718 -0.484275\n H 2.165118 -0.501240 -0.943471\n H 2.423448 0.121730 0.699605\n H 0.348571 -0.855659 1.501307\n H 1.233867 -2.095173 0.607129\n H -2.240527 1.176254 0.351196\n H 0.247820 1.540895 1.394466\n H -0.305954 2.483041 0.019071"
  },
  {
    "path": "test/qm7/4582.xyz",
    "content": "16\ncharge = 0\n C -0.374216 -0.995199 -0.493732\n N 0.916722 -1.221857 -1.138120\n C 0.836842 -0.309596 -0.004536\n C 1.552658 -0.708720 1.253148\n C 0.784477 -0.447027 2.557459\n O 0.570794 -1.848173 2.764846\n C 1.440720 -2.176677 1.670122\n H -0.773010 -1.846476 0.048074\n H -1.119051 -0.398100 -1.009858\n H 0.979466 -0.715400 -2.013365\n H 0.890905 0.755596 -0.223439\n H 2.572730 -0.320013 1.234007\n H -0.157737 0.102102 2.458436\n H 1.379935 -0.003702 3.363748\n H 0.975982 -2.854366 0.950031\n H 2.380071 -2.617584 2.020490"
  },
  {
    "path": "test/qm7/4583.xyz",
    "content": "16\ncharge = 0\n C 1.191871 0.277752 0.190907\n C 0.607085 1.581244 0.658543\n C -0.851803 1.743953 0.783524\n N -0.009576 1.686258 1.977073\n C 2.547944 0.009960 0.779720\n C 2.740715 -0.854415 1.938944\n O 3.056211 -1.305299 0.631548\n H 1.280401 0.290017 -0.901853\n H 0.521262 -0.550801 0.444406\n H 1.188769 2.462216 0.395434\n H -1.472673 0.885912 0.542894\n H -1.313693 2.706719 0.594139\n H -0.073156 0.767017 2.403218\n H 3.291399 0.789495 0.610380\n H 1.876577 -1.332488 2.396236\n H 3.591266 -0.699450 2.597896"
  },
  {
    "path": "test/qm7/4584.xyz",
    "content": "14\ncharge = 0\n C 1.557679 -0.102020 0.237217\n N 0.906721 -1.427776 0.193053\n C -0.222395 -0.885046 -0.591262\n C -1.392232 -0.299028 0.145118\n C -1.279648 1.026819 0.142491\n O -0.190651 1.527321 -0.494542\n C 0.602725 0.396474 -0.854429\n H 2.623393 -0.124718 -0.004307\n H 1.411681 0.461908 1.164613\n H 0.649530 -1.805448 1.097154\n H -0.513290 -1.532766 -1.423958\n H -2.217989 -0.854783 0.563846\n H -1.941398 1.774663 0.559192\n H 1.027164 0.569480 -1.841005"
  },
  {
    "path": "test/qm7/4585.xyz",
    "content": "13\ncharge = 0\n C 1.606202 -0.139148 0.220459\n N 0.892143 -1.434978 0.172750\n C -0.227717 -0.826508 -0.562565\n C -1.313504 -0.177899 0.243516\n N -1.232832 1.087506 0.331490\n O -0.140622 1.547214 -0.380326\n C 0.622363 0.427600 -0.814799\n H 2.655529 -0.208605 -0.075038\n H 1.531791 0.404980 1.167152\n H 0.656540 -1.838099 1.071600\n H -0.611551 -1.438502 -1.383674\n H -2.146420 -0.678261 0.722604\n H 1.006069 0.634909 -1.811361"
  },
  {
    "path": "test/qm7/4586.xyz",
    "content": "16\ncharge = 0\n C -1.203867 -0.716195 -0.516616\n N -1.203601 0.766968 -0.494769\n C -0.032484 1.105674 0.327731\n C 1.193685 0.718143 -0.490299\n O 1.185066 -0.716486 -0.446773\n C 0.031722 -1.067384 0.315992\n C 0.002512 0.005994 1.395063\n H -1.095966 -1.097014 -1.534919\n H -2.118544 -1.135699 -0.085282\n H -2.041580 1.105348 -0.039742\n H -0.048246 2.143655 0.657524\n H 2.127476 1.089898 -0.054928\n H 1.107878 1.062015 -1.524217\n H 0.116152 -2.109422 0.620266\n H 0.900202 -0.003312 2.015291\n H -0.893614 -0.010273 2.018288"
  },
  {
    "path": "test/qm7/4587.xyz",
    "content": "12\ncharge = 0\n C 1.419561 -0.705320 -0.477547\n N 2.026735 0.610498 -0.059285\n C 3.011511 0.423985 -1.070700\n C 4.070124 0.768592 -1.833866\n O 4.160302 -0.173571 -2.832069\n C 3.158399 -1.085233 -2.685695\n C 2.439567 -0.749900 -1.597132\n H 0.372953 -0.604196 -0.768568\n H 1.524038 -1.498370 0.266627\n H 2.357542 0.657789 0.896325\n H 4.823087 1.536802 -1.846059\n H 3.137381 -1.868656 -3.424841"
  },
  {
    "path": "test/qm7/4588.xyz",
    "content": "16\ncharge = 0\n C -1.783520 0.629683 0.280455\n N -1.748130 -0.752126 -0.321649\n C -0.291271 -0.730850 0.032591\n C 1.040884 -1.050120 -0.589864\n O 1.858132 -0.020347 0.011910\n C 1.066913 1.052142 0.591903\n C -0.276187 0.769776 -0.021562\n H -2.017966 0.548845 1.344178\n H -2.468995 1.331418 -0.195916\n H -1.842002 -0.645703 -1.329951\n H -0.250366 -1.057346 1.079658\n H 1.038633 -0.947364 -1.682338\n H 1.477537 -2.012728 -0.316975\n H 1.535495 1.994205 0.301426\n H 1.073790 0.965021 1.684187\n H -0.215348 1.048884 -1.081744"
  },
  {
    "path": "test/qm7/4589.xyz",
    "content": "11\ncharge = 0\n C 1.302967 -0.631369 -0.008114\n N 2.482229 0.296774 0.187152\n C 3.314075 -0.698846 -0.407840\n C 4.427394 -1.341563 -0.811517\n O 4.055375 -2.613823 -1.139340\n N 2.692354 -2.810362 -0.937445\n C 2.301913 -1.649762 -0.521032\n H 0.580392 -0.288917 -0.751298\n H 0.800672 -0.869228 0.929533\n H 2.421628 1.182545 -0.299861\n H 5.471692 -1.119139 -0.954138"
  },
  {
    "path": "test/qm7/4590.xyz",
    "content": "11\ncharge = 0\n C 1.806816 0.166295 0.911826\n N 1.993161 0.343189 -0.574795\n C 2.921125 1.358604 -0.289393\n N 3.748963 2.239409 -0.754789\n O 4.129900 2.905406 0.427081\n C 3.511345 2.371141 1.506731\n C 2.726837 1.360984 1.096837\n H 2.204903 -0.773489 1.299251\n H 0.768009 0.293623 1.216706\n H 2.278942 -0.452242 -1.129593\n H 3.767118 2.834080 2.447140"
  },
  {
    "path": "test/qm7/4591.xyz",
    "content": "16\ncharge = 0\n C -0.187535 -0.991977 -0.688112\n O 1.142423 -1.150757 -1.155834\n C 0.927060 -0.334479 -0.013084\n C 1.524615 -0.783524 1.279714\n C 0.855878 -0.340754 2.595576\n N 1.169423 -1.663923 3.154640\n C 1.339099 -2.218121 1.800570\n H -0.637674 -1.883459 -0.260680\n H -0.839505 -0.405699 -1.331762\n H 1.053727 0.730822 -0.214128\n H 2.585391 -0.519224 1.289535\n H -0.217578 -0.152624 2.453367\n H 1.295958 0.502383 3.134267\n H 0.440897 -2.087480 3.713940\n H 0.438621 -2.697208 1.396906\n H 2.181100 -2.903986 1.686984"
  },
  {
    "path": "test/qm7/4592.xyz",
    "content": "16\ncharge = 0\n C -1.188929 0.000992 1.021839\n C -0.641347 -0.994107 0.000528\n C 0.853192 -1.223834 0.230239\n N 1.614780 -0.001743 -0.015455\n C 0.856234 1.221882 0.232009\n C -0.638872 0.996204 0.001970\n O -0.783532 0.001983 -1.042764\n H -0.761114 -0.000267 2.026088\n H -2.277795 0.002313 1.065481\n H -1.198736 -1.909647 -0.208941\n H 1.232605 -1.999764 -0.438741\n H 1.008395 -1.579976 1.256771\n H 1.866604 -0.001346 -0.992768\n H 1.237577 1.997833 -0.435848\n H 1.012321 1.576150 1.259056\n H -1.193983 1.913429 -0.206174"
  },
  {
    "path": "test/qm7/4593.xyz",
    "content": "16\ncharge = 0\n C -1.789506 0.632644 0.287723\n O -1.717973 -0.691336 -0.318555\n C -0.320051 -0.686505 0.041697\n C 0.956094 -1.056500 -0.669379\n N 1.844831 -0.056002 -0.002616\n C 1.064564 1.080921 0.588478\n C -0.290842 0.805998 -0.013364\n H -2.037112 0.555357 1.352886\n H -2.500282 1.278399 -0.229018\n H -0.244320 -1.039672 1.082447\n H 0.866534 -0.910386 -1.752154\n H 1.322703 -2.066360 -0.472325\n H 2.547344 0.281605 -0.642261\n H 1.511112 2.036576 0.306704\n H 1.069166 1.010105 1.680777\n H -0.244562 1.072457 -1.075138"
  },
  {
    "path": "test/qm7/4594.xyz",
    "content": "13\ncharge = 0\n C 0.746917 -1.223949 0.414785\n N -0.503231 -1.432137 -0.297158\n N -1.517306 -0.555345 -0.219053\n C -1.254842 0.679950 -0.017180\n C 0.112969 1.199253 0.153727\n O 1.054286 0.867731 -0.886755\n C 1.168687 0.212984 0.353717\n H 1.503122 -1.877603 -0.030248\n H 0.663211 -1.486502 1.482626\n H -0.853265 -2.375104 -0.253904\n H -2.100607 1.358720 -0.016394\n H 0.227537 2.204518 0.548242\n H 2.045232 0.471983 0.945786"
  },
  {
    "path": "test/qm7/4595.xyz",
    "content": "13\ncharge = 0\n C 1.059281 1.164421 -0.140541\n N -0.188031 1.427946 0.561434\n N -1.320956 0.755242 0.219994\n C -1.399095 -0.488250 0.025438\n O -0.485570 -1.498649 0.047162\n C 0.860699 -1.340214 0.051969\n C 1.572512 -0.224505 -0.021361\n H 1.797007 1.858062 0.272069\n H 0.957555 1.411612 -1.209860\n H -0.409533 2.411829 0.507139\n H -2.380545 -0.905481 -0.163641\n H 1.336532 -2.311320 0.107968\n H 2.648332 -0.353112 -0.028459"
  },
  {
    "path": "test/qm7/4596.xyz",
    "content": "12\ncharge = 0\n C 1.725544 -0.017554 -0.757289\n O 1.425225 0.501667 0.594833\n C 2.209448 1.594675 0.270570\n C 2.764792 2.795357 0.599578\n N 3.475027 3.134108 -0.546768\n C 3.363649 2.187213 -1.537061\n C 2.560678 1.212101 -1.016494\n H 0.804037 -0.122275 -1.332245\n H 2.253143 -0.969976 -0.684863\n H 2.752133 3.434842 1.465184\n H 4.009373 3.977788 -0.638291\n H 3.864441 2.321354 -2.482354"
  },
  {
    "path": "test/qm7/4597.xyz",
    "content": "11\ncharge = 0\n C 1.353110 -0.554126 -0.012721\n O 2.417815 0.483737 -0.025978\n C 3.332147 -0.545568 -0.185362\n C 4.579351 -1.081936 -0.335921\n N 4.303590 -2.432251 -0.415881\n N 3.002169 -2.769934 -0.327860\n C 2.440985 -1.588304 -0.187668\n H 0.669908 -0.402378 -0.848808\n H 0.826725 -0.540372 0.942037\n H 5.588320 -0.710183 -0.395642\n H 4.978480 -3.166284 -0.531586"
  },
  {
    "path": "test/qm7/4598.xyz",
    "content": "13\ncharge = 0\n C 1.696815 -0.392818 0.158847\n O 0.810795 -1.524808 0.093146\n C -0.176529 -0.761481 -0.623961\n C -1.398780 -0.385849 0.152978\n N -1.336675 0.781678 0.665479\n N -0.106788 1.341511 0.429567\n C 0.663447 0.524301 -0.495878\n H 2.602401 -0.563237 -0.433393\n H 1.961364 -0.128297 1.185728\n H -0.380584 -1.203091 -1.603667\n H -2.286397 -0.990729 0.282392\n H -0.186708 2.327005 0.233866\n H 0.972657 1.069085 -1.388315"
  },
  {
    "path": "test/qm7/4599.xyz",
    "content": "12\ncharge = 0\n C 1.631393 -0.294393 0.121527\n O 0.842917 -1.502320 0.054344\n C -0.188293 -0.825420 -0.675023\n C -1.326073 -0.346304 0.172401\n N -1.254698 0.881154 0.492028\n O -0.134700 1.465166 -0.070892\n C 0.623561 0.466189 -0.740643\n H 2.623357 -0.442715 -0.312905\n H 1.719446 0.092923 1.140272\n H -0.485083 -1.374048 -1.571888\n H -2.164561 -0.933798 0.522534\n H 0.965034 0.865744 -1.693234"
  },
  {
    "path": "test/qm7/4600.xyz",
    "content": "10\ncharge = 0\n C 1.448305 -0.146278 -0.579501\n O 1.799778 0.699545 0.588365\n C 2.577599 1.461507 -0.260914\n C 3.410490 2.457274 -0.613880\n O 3.623366 2.306568 -1.957758\n N 2.928289 1.214692 -2.470330\n C 2.326921 0.752082 -1.422326\n H 0.377115 -0.103856 -0.773902\n H 1.795321 -1.168158 -0.429899\n H 3.919526 3.285114 -0.151236"
  },
  {
    "path": "test/qm7/4601.xyz",
    "content": "11\ncharge = 0\n C 1.390563 -0.643778 -0.209907\n O 2.399069 0.449154 -0.192331\n C 3.170800 -0.371026 -0.974346\n N 4.319075 -0.447239 -1.588559\n N 4.199574 -1.695561 -2.128066\n C 3.027418 -2.340139 -1.847578\n C 2.326742 -1.458422 -1.071820\n H 0.470418 -0.290592 -0.675734\n H 1.214994 -1.001455 0.804806\n H 4.960112 -2.047223 -2.679710\n H 2.842134 -3.331730 -2.230467"
  },
  {
    "path": "test/qm7/4602.xyz",
    "content": "10\ncharge = 0\n C 1.536028 -0.201143 -0.679917\n O 2.197494 0.836934 0.156362\n C 3.112916 0.957662 -0.845872\n N 4.179600 1.592527 -1.202674\n O 4.410341 1.008850 -2.463134\n C 3.467596 0.077909 -2.754772\n C 2.602267 0.011079 -1.729765\n H 0.525624 0.114574 -0.936951\n H 1.543134 -1.158910 -0.160982\n H 3.592712 -0.404961 -3.711295"
  },
  {
    "path": "test/qm7/4603.xyz",
    "content": "16\ncharge = 0\n C -1.201398 -0.000694 1.004591\n C -0.621750 -1.017722 0.007377\n C 0.859448 -1.194740 0.285057\n O 1.441660 0.000641 0.770019\n C 0.858280 1.195623 0.285478\n C -0.622745 1.017256 0.007738\n N -0.827984 -0.000146 -1.048551\n H -0.810675 -0.000683 2.021415\n H -2.289685 -0.001225 0.996301\n H -1.126794 -1.974478 -0.149814\n H 1.364687 -1.527409 -0.636149\n H 1.033466 -1.951750 1.056019\n H 1.363193 1.529111 -0.635611\n H 1.031558 1.952531 1.056707\n H -1.128725 1.973573 -0.149113\n H -0.108716 0.000333 -1.769354"
  },
  {
    "path": "test/qm7/4604.xyz",
    "content": "14\ncharge = 0\n C 0.683019 -1.210846 0.500377\n O -0.579958 -1.505185 -0.082752\n C -1.523094 -0.542941 -0.084419\n C -1.299624 0.761438 0.059643\n C 0.080186 1.249109 0.205399\n N 1.014856 0.880320 -0.885457\n C 1.118647 0.223872 0.405727\n H 1.395043 -1.874423 0.004132\n H 0.642984 -1.481503 1.563668\n H -2.508794 -0.960454 -0.255169\n H -2.130675 1.451831 0.008714\n H 0.223597 2.217458 0.673134\n H 1.738666 1.586149 -0.978156\n H 1.962757 0.462575 1.048949"
  },
  {
    "path": "test/qm7/4605.xyz",
    "content": "12\ncharge = 0\n C -1.302122 0.641269 0.264788\n O -1.474580 -0.764204 0.176044\n C -0.377269 -1.487645 0.376517\n C 0.894691 -1.058087 0.418851\n C 1.416763 0.264562 0.154782\n N 0.881166 1.308333 -0.352041\n O -0.466428 1.179211 -0.703331\n H -0.927180 0.882557 1.264318\n H -2.294392 1.054906 0.095823\n H -0.612772 -2.534132 0.536976\n H 1.633848 -1.810100 0.666148\n H 2.467274 0.423629 0.387837"
  },
  {
    "path": "test/qm7/4606.xyz",
    "content": "13\ncharge = 0\n C -0.426259 1.370926 -0.136844\n O -1.522359 0.536546 -0.478816\n C -1.191882 -0.841950 -0.552855\n C -0.235229 -1.240922 0.533509\n N 0.983200 -0.870249 0.564107\n N 1.456713 -0.147809 -0.493287\n C 0.840761 0.922539 -0.806401\n H -0.274589 1.373129 0.951647\n H -0.701630 2.378891 -0.447480\n H -0.742639 -1.073478 -1.528742\n H -2.132709 -1.386218 -0.469792\n H -0.573250 -1.849238 1.368805\n H 1.264371 1.498342 -1.625529"
  },
  {
    "path": "test/qm7/4607.xyz",
    "content": "13\ncharge = 0\n C 1.062695 -1.086955 0.872109\n C 1.114797 -0.332359 -0.407941\n C 0.872680 1.148816 -0.425705\n O -0.474930 1.443780 -0.810404\n C -1.378007 0.698163 -0.150279\n N -1.214474 -0.467072 0.326965\n N -0.051369 -1.137681 -0.047272\n H 0.925692 -0.507070 1.780129\n H 1.619158 -2.010943 0.981282\n H 1.681678 -0.740574 -1.237642\n H 1.508256 1.648330 -1.154595\n H 1.043121 1.598281 0.557113\n H -2.336398 1.191884 -0.027550"
  },
  {
    "path": "test/qm7/4608.xyz",
    "content": "14\ncharge = 0\n C 0.841747 -1.096796 0.916643\n C 1.137653 -0.385451 -0.351014\n C 0.836177 1.081117 -0.449221\n O -0.284541 1.458575 0.338813\n N -1.471894 0.791596 0.047908\n C -1.354645 -0.445911 -0.228182\n C -0.108225 -1.219490 -0.260412\n H 0.502889 -0.513946 1.763485\n H 1.422687 -1.977306 1.158996\n H 1.944996 -0.749826 -0.977392\n H 0.650290 1.351892 -1.497750\n H 1.653234 1.696969 -0.068248\n H -2.299030 -0.939956 -0.440406\n H -0.149338 -2.175376 -0.766921"
  },
  {
    "path": "test/qm7/4609.xyz",
    "content": "13\ncharge = 0\n C 0.667856 -1.184824 0.507356\n O -0.532799 -1.430817 -0.212765\n N -1.567242 -0.535003 -0.064606\n C -1.263691 0.686051 0.124024\n C 0.102398 1.226508 0.205532\n N 1.000748 0.849541 -0.908512\n C 1.165423 0.223401 0.385939\n H 1.377028 -1.908131 0.100180\n H 0.507449 -1.407531 1.571721\n H -2.119506 1.348490 0.214982\n H 0.215663 2.212618 0.641000\n H 1.692878 1.579903 -1.040575\n H 2.024495 0.478404 1.001115"
  },
  {
    "path": "test/qm7/4610.xyz",
    "content": "12\ncharge = 0\n C 0.657568 -1.203957 0.530358\n O -0.581601 -1.467936 -0.117334\n N -1.586093 -0.540125 -0.004794\n C -1.253131 0.684190 0.096559\n C 0.129827 1.192612 0.105258\n O 0.969805 0.737468 -0.964901\n C 1.162926 0.187774 0.314679\n H 1.338885 -1.953995 0.124429\n H 0.554976 -1.370915 1.612365\n H -2.089515 1.373142 0.160941\n H 0.287366 2.225970 0.396643\n H 2.091898 0.453063 0.817486"
  },
  {
    "path": "test/qm7/4611.xyz",
    "content": "14\ncharge = 0\n C 1.003993 1.157400 -0.086306\n O -0.233945 1.180310 0.586792\n N -1.272502 0.791911 -0.291974\n C -1.391739 -0.467796 -0.336740\n C -0.521488 -1.462062 0.369260\n C 0.926045 -1.350941 -0.033435\n C 1.574482 -0.214545 -0.254264\n H 1.678219 1.761792 0.529409\n H 0.913143 1.665324 -1.058196\n H -2.203924 -0.813753 -0.974102\n H -0.885317 -2.468724 0.158207\n H -0.624231 -1.306058 1.450180\n H 1.460742 -2.287675 -0.156105\n H 2.615522 -0.254173 -0.566039"
  },
  {
    "path": "test/qm7/4612.xyz",
    "content": "13\ncharge = 0\n C 0.875696 -1.058036 0.902635\n C 1.189539 -0.311055 -0.320070\n C 0.859733 1.144426 -0.430283\n O -0.298285 1.482326 0.311336\n N -1.419294 0.711928 0.018015\n C -1.197931 -0.513897 -0.234533\n N 0.028841 -1.200837 -0.304823\n H 0.452457 -0.508265 1.735799\n H 1.437127 -1.949909 1.154131\n H 1.995782 -0.661242 -0.960411\n H 0.704308 1.401970 -1.487025\n H 1.655570 1.776484 -0.031584\n H -2.082652 -1.111791 -0.431178"
  },
  {
    "path": "test/qm7/4613.xyz",
    "content": "13\ncharge = 0\n C 1.019314 1.128072 -0.281425\n O -0.155849 1.370564 0.482699\n N -1.337988 0.829310 -0.022014\n C -1.404886 -0.442921 -0.074187\n N -0.478134 -1.421019 0.172164\n C 0.905904 -1.322073 0.155081\n C 1.616292 -0.219215 -0.059168\n H 1.722406 1.904236 0.032157\n H 0.792945 1.301941 -1.340053\n H -2.382175 -0.821445 -0.362788\n H -0.843794 -2.356681 0.148012\n H 1.397385 -2.270637 0.335681\n H 2.695961 -0.302341 -0.027068"
  },
  {
    "path": "test/qm7/4614.xyz",
    "content": "12\ncharge = 0\n C 1.021120 1.156622 -0.274458\n O -0.159185 1.406964 0.466978\n N -1.309608 0.813626 -0.036558\n C -1.370069 -0.450553 -0.062399\n O -0.495542 -1.428341 0.242634\n C 0.863901 -1.300548 0.179134\n C 1.571047 -0.213476 -0.079799\n H 1.737629 1.898567 0.086929\n H 0.834512 1.370901 -1.334061\n H -2.325016 -0.868646 -0.364101\n H 1.319721 -2.265648 0.355899\n H 2.647500 -0.337957 -0.114598"
  },
  {
    "path": "test/qm7/4615.xyz",
    "content": "14\ncharge = 0\n C 1.451339 -0.028561 0.442226\n C 2.796839 -0.144188 -0.190364\n C 3.529843 0.994209 -0.802922\n C 4.127134 0.270743 0.390686\n C 4.952851 -0.882173 0.016745\n N 4.339141 -1.770995 -0.662629\n O 3.014478 -1.403072 -0.797155\n H 1.337257 0.948597 0.914205\n H 1.310877 -0.803896 1.197738\n H 0.667748 -0.134553 -0.311577\n H 3.131885 1.982066 -0.607717\n H 4.001788 0.857700 -1.768218\n H 4.260807 0.783176 1.334818\n H 5.996224 -1.039154 0.258076"
  },
  {
    "path": "test/qm7/4616.xyz",
    "content": "16\ncharge = 0\n C 1.437522 0.454229 -0.137004\n C 2.823840 -0.047717 0.096725\n C 3.074264 -1.511344 0.373119\n N 4.520620 -1.645350 0.286521\n C 5.037995 -0.638120 -0.630657\n C 4.042300 0.480220 -0.509451\n O 3.701011 0.803909 0.832256\n H 0.960715 -0.084143 -0.959736\n H 1.454424 1.518149 -0.375710\n H 0.823363 0.316380 0.757168\n H 2.518443 -2.092450 -0.381581\n H 2.715800 -1.815408 1.362656\n H 4.821517 -2.580982 0.061099\n H 5.063494 -0.951679 -1.688066\n H 6.051456 -0.339028 -0.343759\n H 4.049015 1.306635 -1.214182"
  },
  {
    "path": "test/qm7/4617.xyz",
    "content": "16\ncharge = 0\n C 1.486190 0.090967 -0.326577\n C 2.885432 -0.218436 0.100066\n C 3.215228 -1.572517 0.679822\n O 4.617272 -1.719750 0.582732\n C 5.111006 -0.895117 -0.457408\n C 4.103572 0.207167 -0.610986\n N 3.749039 0.818565 0.674184\n H 1.103813 -0.674146 -1.007217\n H 1.437067 1.053903 -0.840793\n H 0.814190 0.136634 0.535542\n H 2.691045 -2.351872 0.105054\n H 2.942382 -1.668692 1.734529\n H 5.199525 -1.452130 -1.402367\n H 6.102802 -0.545924 -0.158610\n H 4.063576 0.792365 -1.523173\n H 3.328153 1.727663 0.505803"
  },
  {
    "path": "test/qm7/4618.xyz",
    "content": "14\ncharge = 0\n C 0.959794 -0.087042 -0.230590\n C 2.345496 -0.018937 0.338531\n C 3.451403 0.729069 -0.316492\n O 3.296848 1.055295 -1.675877\n N 3.260541 -0.103786 -2.431560\n C 3.422335 -1.108306 -1.662388\n C 3.533143 -0.777718 -0.237732\n H 0.379854 0.783243 0.085793\n H 0.439458 -0.983971 0.114301\n H 0.969762 -0.096206 -1.320921\n H 2.393332 0.033156 1.421945\n H 4.088661 1.425102 0.214461\n H 3.465424 -2.096057 -2.102417\n H 4.194050 -1.334951 0.413446"
  },
  {
    "path": "test/qm7/4619.xyz",
    "content": "16\ncharge = 0\n C 1.227269 -0.068717 0.107960\n C 2.691901 0.063146 -0.189801\n C 3.284357 -0.566364 -1.405262\n C 3.158490 0.926603 -1.344899\n C 4.342317 1.782766 -1.186534\n N 5.503741 1.289494 -1.072549\n O 6.460059 2.272510 -0.868633\n H 1.017724 -1.001981 0.638240\n H 0.641291 -0.074770 -0.815039\n H 0.867328 0.756545 0.728142\n H 3.345649 0.098785 0.676201\n H 2.614950 -1.089479 -2.078295\n H 4.285668 -0.971113 -1.340802\n H 2.362328 1.376908 -1.929057\n H 4.203382 2.865186 -1.139143\n H 7.278757 1.771282 -0.828032"
  },
  {
    "path": "test/qm7/4620.xyz",
    "content": "16\ncharge = 0\n C 0.917044 -0.010095 -0.128440\n C 2.408711 -0.062732 0.032593\n C 3.242931 -0.906820 -0.865607\n C 3.292999 0.594520 -0.998899\n C 4.481840 1.404733 -0.614825\n N 5.248098 0.937044 0.409297\n O 4.736964 2.453090 -1.172506\n H 0.434199 -0.824915 0.417723\n H 0.636352 -0.102073 -1.180653\n H 0.511616 0.933575 0.244514\n H 2.760017 0.032524 1.055688\n H 2.745028 -1.447064 -1.662203\n H 4.110537 -1.418997 -0.466086\n H 2.792501 1.025298 -1.857067\n H 5.141876 0.013386 0.784769\n H 6.086077 1.448029 0.624781"
  },
  {
    "path": "test/qm7/4621.xyz",
    "content": "18\ncharge = 0\n C 0.969469 0.212745 -0.130024\n C 2.468179 0.156082 -0.037097\n C 3.261143 -0.728092 -0.962294\n C 3.366903 0.767521 -1.068477\n N 2.795436 1.512689 -2.160022\n C 4.645416 1.419144 -0.602487\n O 4.444679 2.778082 -0.312554\n H 0.518583 -0.570140 0.485117\n H 0.614034 0.052398 -1.151389\n H 0.581107 1.173361 0.220276\n H 2.847667 0.232482 0.977567\n H 2.708201 -1.242115 -1.741202\n H 4.105737 -1.281997 -0.567516\n H 1.786235 1.492726 -2.161089\n H 3.124080 1.183822 -3.058719\n H 5.416603 1.294869 -1.381018\n H 5.013850 0.931766 0.304312\n H 3.860687 3.090559 -1.018105"
  },
  {
    "path": "test/qm7/4622.xyz",
    "content": "16\ncharge = 0\n C 0.872525 0.234084 -0.207069\n C 2.347418 -0.000381 -0.055096\n C 3.095769 -0.837421 -1.044046\n C 3.315705 0.645665 -1.002331\n N 4.560889 1.131439 -0.512466\n C 4.683877 2.118162 0.407174\n O 5.729174 2.622046 0.743294\n H 0.299015 -0.596408 0.212244\n H 0.596242 0.326361 -1.260497\n H 0.559515 1.149484 0.301946\n H 2.703764 -0.077245 0.966901\n H 2.553500 -1.237874 -1.892045\n H 3.898172 -1.463892 -0.674745\n H 2.874979 1.217276 -1.816550\n H 5.411595 0.863588 -0.985581\n H 3.708061 2.411815 0.838368"
  },
  {
    "path": "test/qm7/4623.xyz",
    "content": "18\ncharge = 0\n C 0.968272 0.070477 -0.130569\n C 2.463152 0.070672 -0.001630\n C 3.288076 -0.940131 -0.764572\n C 3.337823 0.489167 -1.159548\n O 2.733426 0.817550 -2.369268\n C 4.565052 1.317470 -0.897911\n N 4.202669 2.726145 -1.009076\n H 0.517172 -0.718486 0.477557\n H 0.675227 -0.086732 -1.169829\n H 0.541990 1.024890 0.191549\n H 2.843056 0.325746 0.984873\n H 2.748607 -1.596177 -1.437920\n H 4.154704 -1.385415 -0.289190\n H 2.804781 1.782695 -2.419865\n H 5.306337 1.100502 -1.673618\n H 5.004280 1.038513 0.069793\n H 5.016558 3.313969 -1.123848\n H 3.709608 3.038954 -0.181926"
  },
  {
    "path": "test/qm7/4624.xyz",
    "content": "16\ncharge = 0\n C 0.569913 0.042454 0.101156\n C 2.033171 -0.292210 0.066987\n C 2.631227 -1.056955 -1.084594\n C 2.943082 0.389192 -0.888902\n O 4.193720 0.744770 -0.375724\n N 5.129953 0.778351 -1.386566\n C 6.270720 1.112674 -0.956577\n H -0.015143 -0.792970 0.494595\n H 0.193976 0.263529 -0.901148\n H 0.376382 0.915433 0.730122\n H 2.487351 -0.501685 1.030396\n H 1.989314 -1.329468 -1.914234\n H 3.424928 -1.760164 -0.866741\n H 2.531938 1.114568 -1.584916\n H 7.066955 1.168003 -1.688905\n H 6.463721 1.337957 0.091562"
  },
  {
    "path": "test/qm7/4625.xyz",
    "content": "14\ncharge = 0\n C 1.033702 -0.011506 -0.003482\n C 2.509054 0.128902 0.014693\n C 3.332048 1.229544 -0.061413\n C 4.674765 0.786180 0.015878\n C 4.652934 -0.579433 0.138547\n N 3.341237 -0.947442 0.123111\n O 2.906925 -2.231138 0.302569\n H 0.576833 0.977236 -0.037400\n H 0.665899 -0.529209 0.886449\n H 0.680377 -0.571915 -0.875155\n H 2.991959 2.249082 -0.159960\n H 5.562003 1.398923 -0.009184\n H 5.431555 -1.315962 0.245957\n H 2.829619 -2.610073 -0.582230"
  },
  {
    "path": "test/qm7/4626.xyz",
    "content": "14\ncharge = 0\n C 1.058713 -0.142797 0.076736\n C 2.519072 0.070049 0.081829\n C 3.319957 1.156002 0.082329\n C 4.677410 0.694132 0.088618\n C 4.591527 -0.662622 0.091497\n N 5.509909 -1.667263 0.097367\n O 3.305268 -1.062725 0.087519\n H 0.552368 0.822825 0.072531\n H 0.724788 -0.697407 0.959628\n H 0.731550 -0.701551 -0.806074\n H 2.987226 2.182534 0.078628\n H 5.578000 1.285744 0.090665\n H 6.487224 -1.460232 0.100784\n H 5.206977 -2.620699 0.098634"
  },
  {
    "path": "test/qm7/4627.xyz",
    "content": "16\ncharge = 0\n C 0.951403 -0.105946 0.060872\n C 2.464842 -0.135909 -0.021614\n C 3.116354 0.005774 1.339845\n C 2.996118 -1.338764 -0.815906\n C 3.636913 -0.647542 -1.970387\n N 3.552747 0.618145 -1.937976\n O 2.875529 1.018419 -0.817706\n H 0.583172 -0.944352 0.657911\n H 0.514005 -0.169990 -0.937537\n H 0.613342 0.822742 0.524633\n H 2.835750 -0.828656 1.987889\n H 2.801793 0.935230 1.818352\n H 4.203770 0.020988 1.242134\n H 2.199402 -2.016036 -1.138346\n H 3.717203 -1.933682 -0.247106\n H 4.147966 -1.117931 -2.800779"
  },
  {
    "path": "test/qm7/4628.xyz",
    "content": "16\ncharge = 0\n C 1.045199 0.007736 0.222252\n C 2.528299 0.098948 -0.061240\n C 3.102239 -1.130273 -0.757522\n C 3.282725 -0.595785 -2.146367\n C 3.669936 -1.404023 -3.327776\n N 3.100169 0.659865 -2.227476\n O 2.767886 1.178326 -0.994149\n H 0.844404 -0.767754 0.966373\n H 0.496666 -0.235859 -0.691158\n H 0.670046 0.958566 0.603893\n H 3.075959 0.353433 0.849296\n H 2.424499 -1.987892 -0.725836\n H 4.062907 -1.457437 -0.346019\n H 2.926453 -2.180740 -3.530586\n H 4.623992 -1.911295 -3.153564\n H 3.763821 -0.766718 -4.206230"
  },
  {
    "path": "test/qm7/4629.xyz",
    "content": "18\ncharge = 0\n C 0.970193 -0.230298 0.289896\n C 2.386708 0.011390 -0.158527\n C 3.193242 1.090554 0.574665\n C 4.106213 -0.066738 0.989396\n C 5.530884 0.004161 0.495489\n N 6.274169 -1.189632 0.848703\n O 3.290386 -1.017373 0.286839\n H 0.321616 0.587131 -0.038442\n H 0.915326 -0.304385 1.378794\n H 0.589614 -1.161256 -0.136593\n H 2.423145 0.100326 -1.251631\n H 2.662664 1.587561 1.387039\n H 3.664953 1.840781 -0.061457\n H 4.104636 -0.285070 2.066583\n H 5.962468 0.942906 0.887206\n H 5.511204 0.091296 -0.595571\n H 6.403598 -1.248102 1.851374\n H 7.193380 -1.183664 0.427127"
  },
  {
    "path": "test/qm7/4630.xyz",
    "content": "16\ncharge = 0\n C 1.125309 -0.168442 -0.404291\n C 2.531600 0.003132 0.139254\n C 3.222450 1.273048 -0.323507\n C 3.455677 1.185223 -1.820345\n C 3.892676 -0.195281 -2.178517\n N 3.858359 -1.233487 -1.444510\n O 3.328075 -1.144984 -0.182170\n H 0.496054 0.671786 -0.099264\n H 0.685203 -1.088747 -0.018174\n H 1.117070 -0.224860 -1.494408\n H 2.500407 -0.024033 1.231669\n H 4.179579 1.357074 0.197743\n H 2.626062 2.148900 -0.058491\n H 4.221202 1.894876 -2.147870\n H 2.551423 1.441831 -2.384673\n H 4.331834 -0.378516 -3.156026"
  },
  {
    "path": "test/qm7/4631.xyz",
    "content": "14\ncharge = 0\n C 0.898993 -0.095073 -0.067969\n C 2.365903 0.089968 -0.061058\n C 3.174497 1.178157 -0.057998\n C 4.485482 0.634751 -0.051279\n C 5.787045 1.359743 -0.045564\n N 4.450358 -0.669988 -0.050464\n O 3.117211 -1.015503 -0.056609\n H 0.398224 0.872174 -0.071115\n H 0.574289 -0.654162 0.812930\n H 0.582770 -0.655509 -0.951094\n H 2.884684 2.215989 -0.060179\n H 5.626980 2.437711 -0.047219\n H 6.379951 1.097500 -0.923570\n H 6.371412 1.098941 0.838576"
  },
  {
    "path": "test/qm7/4632.xyz",
    "content": "14\ncharge = 0\n C 1.137850 -0.042197 0.414973\n C 2.405277 0.072561 0.030276\n C 3.214849 1.343378 -0.116084\n C 4.597844 0.888182 -0.585556\n C 4.515035 -0.622615 -0.684295\n O 5.382660 -1.389944 -1.017692\n N 3.243048 -0.975161 -0.317100\n H 0.564248 0.839295 0.666430\n H 0.644817 -1.003482 0.488677\n H 3.255314 1.871503 0.837759\n H 2.734170 2.011393 -0.832353\n H 5.401329 1.146267 0.106233\n H 4.879849 1.283673 -1.562727\n H 2.959410 -1.941642 -0.308633"
  },
  {
    "path": "test/qm7/4633.xyz",
    "content": "14\ncharge = 0\n C 1.069131 0.013109 -0.028203\n C 2.541766 -0.128798 -0.101230\n C 3.307200 -1.223972 -0.118126\n C 4.742584 -0.814804 -0.200561\n C 4.682403 0.707812 -0.228850\n O 5.591374 1.498600 -0.292026\n N 3.345131 1.017086 -0.166259\n H 0.596185 -0.967167 0.016264\n H 0.680148 0.544354 -0.902570\n H 0.770990 0.580438 0.859095\n H 2.942269 -2.238903 -0.078394\n H 5.257728 -1.169440 -1.098889\n H 5.348077 -1.133298 0.653882\n H 3.010033 1.965083 -0.168543"
  },
  {
    "path": "test/qm7/4634.xyz",
    "content": "16\ncharge = 0\n C 0.963432 0.013997 0.148521\n C 2.452293 0.117509 -0.119724\n C 2.762090 0.116343 -1.604113\n C 3.189829 1.211730 0.701040\n C 3.926204 0.057249 1.389243\n O 4.763425 -0.045025 2.242322\n N 3.249288 -0.857059 0.641281\n H 0.430999 0.851219 -0.309552\n H 0.760061 0.019100 1.221275\n H 0.555285 -0.909246 -0.272575\n H 2.269024 0.955802 -2.100551\n H 2.405530 -0.803967 -2.075469\n H 3.837333 0.194210 -1.777252\n H 2.560597 1.798691 1.370421\n H 3.838800 1.871522 0.124814\n H 3.289011 -1.864887 0.623108"
  },
  {
    "path": "test/qm7/4635.xyz",
    "content": "18\ncharge = 0\n C 1.106541 -0.126724 0.417554\n C 2.488097 0.025713 -0.175341\n C 3.291989 1.241630 0.328215\n C 4.187315 0.240822 1.077642\n C 5.668990 0.266205 0.774326\n O 6.269929 -0.956290 1.126963\n N 3.515392 -0.883188 0.388034\n H 0.425558 0.626893 0.012376\n H 1.130406 -0.011899 1.505582\n H 0.688562 -1.110891 0.185898\n H 2.427633 -0.058537 -1.265482\n H 2.733300 1.946099 0.944848\n H 3.814268 1.792877 -0.455598\n H 4.037260 0.238474 2.163246\n H 6.171039 1.051801 1.346093\n H 5.812355 0.479495 -0.295553\n H 5.777126 -1.631213 0.644632\n H 3.132220 -1.584569 1.009766"
  },
  {
    "path": "test/qm7/4636.xyz",
    "content": "16\ncharge = 0\n C 1.000497 -0.135380 0.069328\n C 2.513488 -0.095547 0.047018\n C 3.123670 1.082003 0.819720\n C 4.464054 0.554733 1.317007\n C 4.267750 -0.950324 1.393617\n O 4.991883 -1.758317 1.927050\n N 3.116675 -1.226789 0.721774\n H 0.591405 0.759587 -0.405784\n H 0.633819 -0.180850 1.097671\n H 0.614155 -1.002678 -0.472301\n H 2.850134 -0.059546 -1.000286\n H 2.475383 1.316641 1.669088\n H 3.201186 1.977301 0.201919\n H 4.781060 0.948496 2.282030\n H 5.274271 0.741943 0.605020\n H 2.871769 -2.182362 0.520039"
  },
  {
    "path": "test/qm7/4637.xyz",
    "content": "14\ncharge = 0\n C 0.972848 -0.094005 0.075571\n C 2.452345 0.010893 0.081398\n C 3.284999 1.094574 0.083893\n C 4.634926 0.630083 0.089626\n C 4.563707 -0.735241 0.090389\n O 5.494097 -1.716966 0.094847\n N 3.259127 -1.108733 0.085474\n H 0.536079 0.904848 0.073087\n H 0.590680 -0.619102 0.957891\n H 0.597730 -0.620414 -0.808989\n H 2.964440 2.125248 0.081827\n H 5.534334 1.225956 0.092751\n H 6.363470 -1.309828 0.098061\n H 2.948696 -2.063794 0.084973"
  },
  {
    "path": "test/qm7/4638.xyz",
    "content": "16\ncharge = 0\n C 1.117472 -0.069846 0.185234\n C 2.596340 0.048539 -0.136703\n C 3.357359 1.155057 0.616706\n C 4.006788 0.026419 1.431917\n N 3.470203 -0.970033 0.483797\n C 2.782318 0.029062 -1.635615\n O 2.971811 0.995463 -2.319347\n H 0.966793 -0.092350 1.267922\n H 0.695368 -0.986951 -0.237899\n H 0.562955 0.779181 -0.222271\n H 2.738700 1.860580 1.169642\n H 4.042349 1.706157 -0.026149\n H 3.601045 -0.056709 2.445597\n H 5.097471 0.028274 1.493483\n H 2.985251 -1.752226 0.905414\n H 2.739347 -0.993409 -2.074949"
  },
  {
    "path": "test/qm7/4639.xyz",
    "content": "16\ncharge = 0\n C 0.850904 -0.029021 0.147207\n C 2.301238 0.151037 -0.178660\n C 3.029630 -0.570342 -1.228917\n C 2.437274 -1.600339 -2.140143\n N 2.612944 0.830059 -1.454393\n C 3.671021 1.757121 -1.356939\n O 3.736876 2.758430 -1.999579\n H 0.728107 -0.798331 0.914135\n H 0.276821 -0.318178 -0.732032\n H 0.429644 0.902521 0.531391\n H 2.917877 0.459700 0.666363\n H 4.093303 -0.704466 -1.028443\n H 1.380655 -1.410646 -2.324026\n H 2.543396 -2.597213 -1.704163\n H 2.951524 -1.595563 -3.103655\n H 4.465298 1.482420 -0.621548"
  },
  {
    "path": "test/qm7/4640.xyz",
    "content": "16\ncharge = 0\n C 0.912646 -0.052333 0.493881\n C 2.286178 0.069929 -0.125705\n C 3.217996 1.092683 0.554717\n C 3.976579 -0.116177 1.123640\n N 3.232137 -1.014687 0.229230\n C 5.463493 -0.169428 0.903061\n O 6.190152 0.783717 0.952614\n H 0.302879 0.824274 0.258688\n H 0.976382 -0.136919 1.583265\n H 0.388867 -0.933404 0.111925\n H 2.191653 0.185909 -1.210253\n H 2.746325 1.752400 1.281709\n H 3.825549 1.687315 -0.126545\n H 3.800522 -0.274276 2.198508\n H 2.804227 -1.819135 0.670225\n H 5.852907 -1.186167 0.673232"
  },
  {
    "path": "test/qm7/4641.xyz",
    "content": "16\ncharge = 0\n C 0.961494 0.155844 0.231884\n C 2.457834 0.018945 0.091333\n C 3.343930 1.135873 0.694656\n C 4.038660 0.061253 1.558358\n N 3.099276 -0.913732 1.018905\n C 3.100443 -2.255867 1.017234\n O 2.391697 -2.947542 0.317559\n H 0.597219 0.958634 -0.414757\n H 0.689039 0.392495 1.263553\n H 0.464682 -0.772084 -0.054707\n H 2.715121 -0.224446 -0.945752\n H 2.778909 1.866960 1.272636\n H 3.990059 1.656095 -0.009918\n H 3.972121 0.202620 2.640082\n H 5.080327 -0.135910 1.288124\n H 3.822089 -2.677446 1.745720"
  },
  {
    "path": "test/qm7/4642.xyz",
    "content": "12\ncharge = 0\n C 1.112415 -0.000226 -0.105991\n C 2.424932 -0.108913 0.099493\n C 3.285833 -1.266820 0.245504\n C 4.536413 -0.814258 0.435696\n N 4.576271 0.573860 0.427574\n C 3.316105 1.099935 0.225638\n O 3.032902 2.271743 0.169526\n H 0.470908 -0.868772 -0.196888\n H 0.663589 0.983351 -0.186087\n H 2.982748 -2.300892 0.209010\n H 5.445742 -1.378240 0.583260\n H 5.394741 1.142521 0.549285"
  },
  {
    "path": "test/qm7/4643.xyz",
    "content": "14\ncharge = 0\n C 1.081241 -0.123378 0.422217\n C 2.347007 0.006822 0.055409\n C 3.176823 1.247066 -0.104125\n C 4.564946 0.745145 -0.553998\n N 4.416232 -0.688474 -0.608670\n C 3.192184 -1.179543 -0.278701\n O 2.870705 -2.346962 -0.264452\n H 0.454749 0.726669 0.667735\n H 0.649568 -1.116524 0.480951\n H 3.246227 1.802655 0.833146\n H 2.745236 1.922310 -0.845549\n H 5.346564 1.033748 0.155495\n H 4.841771 1.150483 -1.532118\n H 5.158848 -1.312618 -0.873639"
  },
  {
    "path": "test/qm7/4644.xyz",
    "content": "12\ncharge = 0\n C 0.937550 0.093481 -0.064653\n C 2.411924 0.162667 -0.064494\n C 3.263829 1.186270 -0.062884\n C 4.630547 0.597362 -0.063610\n N 4.672474 -0.679331 -0.065495\n C 3.290196 -1.078585 -0.066500\n O 2.910333 -2.210405 -0.068041\n H 0.485815 1.085403 -0.063096\n H 0.581928 -0.460488 0.808819\n H 0.581990 -0.457714 -0.939902\n H 3.044431 2.245249 -0.061269\n H 5.541983 1.189992 -0.062565"
  },
  {
    "path": "test/qm7/4645.xyz",
    "content": "14\ncharge = 0\n C 0.917074 -0.010938 0.025714\n C 2.393227 -0.107539 -0.040959\n C 3.192533 -1.173228 -0.084127\n C 4.628309 -0.761465 -0.145018\n N 4.533623 0.668841 -0.130816\n C 3.245564 1.118991 -0.070705\n O 2.881598 2.274699 -0.046173\n H 0.448401 -0.995464 0.038948\n H 0.533919 0.554103 -0.828066\n H 0.611876 0.540394 0.918982\n H 2.889522 -2.212465 -0.077857\n H 5.115867 -1.136443 -1.054631\n H 5.194360 -1.148822 0.712459\n H 5.315826 1.297336 -0.161162"
  },
  {
    "path": "test/qm7/4646.xyz",
    "content": "18\ncharge = 0\n C 0.893206 0.023657 -0.190937\n C 2.371427 -0.091466 0.062884\n C 2.761090 -0.101982 1.516590\n C 3.221889 -0.925123 -0.889747\n N 2.734711 -1.646605 -2.026379\n C 3.299716 0.566205 -0.914204\n O 4.418142 1.235312 -0.427518\n H 0.351237 -0.801071 0.283088\n H 0.653970 0.005157 -1.256303\n H 0.500951 0.957573 0.221701\n H 2.302405 -0.952903 2.029440\n H 2.426980 0.811297 2.018118\n H 3.842480 -0.165031 1.640645\n H 4.069059 -1.403964 -0.403893\n H 2.270535 -1.039627 -2.687305\n H 2.079997 -2.371522 -1.760359\n H 2.819048 1.054587 -1.764736\n H 5.159035 1.044817 -1.009174"
  },
  {
    "path": "test/qm7/4647.xyz",
    "content": "16\ncharge = 0\n C 0.926709 0.023487 0.122003\n C 2.416398 0.089740 -0.148934\n C 2.738196 0.069860 -1.629841\n C 3.194056 1.148694 0.682965\n N 3.867024 0.043187 1.349390\n C 3.228298 -0.944740 0.662804\n O 3.292675 -2.142410 0.697846\n H 0.408198 0.862610 -0.350405\n H 0.712526 0.047214 1.193275\n H 0.511286 -0.902616 -0.281621\n H 2.261102 0.909989 -2.142393\n H 2.373294 -0.855006 -2.082192\n H 3.814973 0.126754 -1.806981\n H 2.573609 1.758773 1.345095\n H 3.859790 1.791837 0.100960\n H 4.567866 0.009438 2.072938"
  },
  {
    "path": "test/qm7/4648.xyz",
    "content": "14\ncharge = 0\n C 1.052620 0.100624 -0.078835\n C 2.568215 0.003212 0.041709\n C 3.200418 -1.215148 -0.562370\n C 4.108535 -0.827340 -1.456697\n N 4.173133 0.564306 -1.535298\n C 3.264842 1.153375 -0.689767\n O 3.068141 2.338244 -0.571267\n H 0.566896 -0.679304 0.510627\n H 0.738932 -0.012818 -1.118690\n H 0.712891 1.074030 0.278937\n H 2.844438 0.097601 1.100293\n H 2.960378 -2.235809 -0.306892\n H 4.756523 -1.429403 -2.077309\n H 4.749449 1.092642 -2.166651"
  },
  {
    "path": "test/qm7/4649.xyz",
    "content": "18\ncharge = 0\n C 1.042388 0.041582 0.019068\n C 2.550098 0.100514 0.069721\n C 3.245307 1.135783 0.982698\n C 4.322243 0.088989 1.325649\n N 5.528980 0.263940 0.548552\n C 3.327720 -0.990267 0.832422\n O 3.919920 -2.048206 0.126550\n H 0.621222 0.942159 -0.436235\n H 0.621385 -0.047084 1.025453\n H 0.692918 -0.814180 -0.566726\n H 2.960356 0.167472 -0.943489\n H 2.629700 1.394300 1.847488\n H 3.610163 2.055684 0.522998\n H 4.603145 0.009445 2.378340\n H 5.301375 0.384126 -0.432217\n H 6.089218 -0.579929 0.598696\n H 2.726755 -1.361874 1.675168\n H 3.248595 -2.704654 -0.073324"
  },
  {
    "path": "test/qm7/4650.xyz",
    "content": "16\ncharge = 0\n C 1.059668 -0.056991 -0.010643\n C 2.571867 0.004455 0.008981\n C 3.195002 1.148050 0.806643\n C 4.546665 0.593546 1.263908\n N 4.280720 -0.823337 1.346155\n C 3.208409 -1.239474 0.622072\n O 2.845557 -2.385098 0.481062\n H 0.635812 0.796110 -0.545193\n H 0.658502 -0.054583 1.006297\n H 0.726985 -0.974612 -0.498229\n H 2.944306 0.033109 -1.024396\n H 2.572733 1.358003 1.681779\n H 3.296298 2.073314 0.238507\n H 4.858818 0.998399 2.229247\n H 5.337387 0.813727 0.534712\n H 4.929160 -1.493718 1.723307"
  },
  {
    "path": "test/qm7/4651.xyz",
    "content": "14\ncharge = 0\n C 0.928666 0.036523 -0.031718\n C 2.401464 0.164632 -0.025331\n C 3.231428 1.238682 -0.022551\n C 4.568810 0.726258 -0.016253\n N 5.710669 1.485630 -0.011984\n C 4.441729 -0.627966 -0.015678\n O 3.116071 -0.973709 -0.021239\n H 0.468923 1.024633 -0.034594\n H 0.574333 -0.505951 0.849420\n H 0.582119 -0.507463 -0.915018\n H 2.932963 2.276081 -0.024740\n H 5.655904 2.482996 -0.011935\n H 6.615720 1.061352 -0.006681\n H 5.148189 -1.439797 -0.011918"
  },
  {
    "path": "test/qm7/4652.xyz",
    "content": "16\ncharge = 0\n C 1.156885 0.088720 -0.005047\n C 2.627708 -0.055087 -0.070522\n C 3.403266 -1.139081 -0.085795\n C 4.842888 -0.719053 -0.034321\n N 5.435081 -1.078815 1.245549\n C 4.684756 0.782475 -0.352969\n O 3.314695 1.121147 -0.108726\n H 0.677536 -0.887432 0.053966\n H 0.783569 0.617038 -0.886354\n H 0.872399 0.677934 0.870980\n H 3.062683 -2.161251 -0.027610\n H 5.449601 -1.197519 -0.809721\n H 4.899902 -0.676353 2.005897\n H 6.388148 -0.742569 1.318580\n H 4.895379 0.986088 -1.408254\n H 5.314404 1.420468 0.270437"
  },
  {
    "path": "test/qm7/4653.xyz",
    "content": "18\ncharge = 0\n C 0.682505 -0.189029 -1.016766\n C 2.060482 -0.277645 -0.424641\n C 2.177688 -0.074078 1.063907\n C 1.507212 -1.159312 1.889840\n N 1.678092 -0.884346 3.307490\n C 3.097714 -1.033788 -1.126276\n O 3.071069 0.382759 -1.186016\n H 0.034189 -0.979654 -0.631424\n H 0.729465 -0.279620 -2.102658\n H 0.224031 0.772842 -0.771210\n H 1.747485 0.895532 1.336080\n H 3.242874 -0.028234 1.314667\n H 1.898102 -2.140993 1.575282\n H 0.432801 -1.169494 1.682303\n H 2.659650 -0.912749 3.556858\n H 1.210906 -1.585079 3.868624\n H 2.857108 -1.543750 -2.056843\n H 3.926848 -1.459652 -0.564317"
  },
  {
    "path": "test/qm7/4654.xyz",
    "content": "18\ncharge = 0\n C 1.199282 -0.711299 -0.428123\n C 2.355694 -0.052160 0.276398\n C 2.055153 1.280073 0.954273\n C 3.093816 1.354014 2.095638\n N 4.183150 2.303510 1.960478\n C 3.647640 -0.083130 2.129038\n O 2.790893 -0.877856 1.344104\n H 0.853133 -0.090325 -1.257484\n H 0.369040 -0.858217 0.266737\n H 1.492313 -1.684391 -0.826678\n H 3.191926 0.078565 -0.433221\n H 2.133577 2.134354 0.278272\n H 1.037281 1.256915 1.354757\n H 2.590600 1.584190 3.037519\n H 4.660805 2.177328 1.075051\n H 3.838501 3.255014 1.983193\n H 3.693788 -0.511769 3.130648\n H 4.666109 -0.078418 1.710500"
  },
  {
    "path": "test/qm7/4655.xyz",
    "content": "14\ncharge = 0\n C 0.849595 -0.084035 -0.022504\n C 2.339812 -0.093435 -0.026740\n C 3.172916 0.996321 -0.026572\n O 2.942627 2.329935 -0.022866\n N 4.464255 0.581357 -0.031212\n C 4.495924 -0.792156 -0.034504\n C 3.203281 -1.230877 -0.031820\n H 0.445094 0.933381 -0.019668\n H 0.440660 -0.586291 0.859210\n H 0.435732 -0.583279 -0.903623\n H 1.992485 2.471769 -0.019102\n H 5.254876 1.199156 -0.032024\n H 5.429487 -1.329255 -0.038440\n H 2.890768 -2.264281 -0.033326"
  },
  {
    "path": "test/qm7/4656.xyz",
    "content": "13\ncharge = 0\n C 1.015585 0.039430 0.001750\n C 2.494371 0.134935 0.007226\n C 3.377424 1.207456 0.009742\n C 4.652719 0.638370 0.014924\n N 4.586781 -0.694292 0.015630\n N 3.296058 -0.939551 0.010992\n O 2.854905 -2.227739 0.010214\n H 0.583373 1.039246 -0.000359\n H 0.646418 -0.493340 0.881743\n H 0.652999 -0.494201 -0.880457\n H 3.112034 2.252096 0.007955\n H 5.616457 1.123145 0.018219\n H 3.682068 -2.730756 0.014622"
  },
  {
    "path": "test/qm7/4657.xyz",
    "content": "13\ncharge = 0\n C 1.015328 -0.091817 0.081811\n C 2.484587 0.076944 0.088050\n C 3.290610 1.164978 0.090781\n C 4.601559 0.608278 0.096837\n N 5.778891 1.285055 0.101364\n N 4.568753 -0.701383 0.097613\n O 3.219714 -1.034601 0.091995\n H 0.523215 0.879875 0.078967\n H 0.686907 -0.648566 0.962766\n H 0.694549 -0.649859 -0.801140\n H 3.001428 2.202918 0.088789\n H 5.797709 2.283676 0.101485\n H 6.642049 0.776792 0.105972"
  },
  {
    "path": "test/qm7/4658.xyz",
    "content": "15\ncharge = 0\n C 0.975116 0.003685 0.048901\n C 2.475559 0.074558 -0.028064\n C 3.134639 1.288633 0.616808\n C 4.434906 0.713794 1.130127\n N 5.442103 1.246792 1.679985\n N 4.375397 -0.647438 0.865175\n O 3.019113 -1.019963 0.705808\n H 0.531734 0.816735 -0.529720\n H 0.638476 0.087702 1.084399\n H 0.613273 -0.941504 -0.359487\n H 2.815429 -0.010178 -1.070260\n H 2.549773 1.651786 1.467747\n H 3.297614 2.117656 -0.072334\n H 5.339702 2.256050 1.721839\n H 4.801177 -1.255601 1.551776"
  },
  {
    "path": "test/qm7/4659.xyz",
    "content": "14\ncharge = 0\n C 0.883406 -0.021117 -0.078805\n C 2.374228 -0.005455 -0.106276\n C 3.176069 1.107151 -0.216586\n N 4.467589 0.676221 -0.201537\n O 5.552839 1.492745 -0.351775\n C 4.535299 -0.674730 -0.099797\n C 3.239929 -1.127849 -0.032225\n H 0.477815 0.989398 -0.154609\n H 0.503368 -0.461963 0.847150\n H 0.473448 -0.605211 -0.907585\n H 2.943710 2.155146 -0.314902\n H 5.804349 1.761021 0.541122\n H 5.485285 -1.182932 -0.093482\n H 2.942846 -2.162095 0.054907"
  },
  {
    "path": "test/qm7/4660.xyz",
    "content": "14\ncharge = 0\n C 1.058549 -0.007383 0.018845\n C 2.541711 0.062323 0.013420\n C 3.256164 1.183858 0.022491\n C 4.702712 1.094798 0.015499\n N 5.373607 0.011459 0.001209\n O 4.695876 -1.176707 -0.008582\n C 3.261179 -1.245409 -0.003675\n H 0.610073 0.986348 0.031371\n H 0.699393 -0.563264 0.892262\n H 0.692089 -0.544430 -0.863280\n H 2.784804 2.159762 0.034947\n H 5.315450 1.989873 0.022474\n H 2.970652 -1.841412 0.873442\n H 2.963623 -1.822217 -0.891214"
  },
  {
    "path": "test/qm7/4661.xyz",
    "content": "13\ncharge = 0\n C 1.029217 0.150270 0.023237\n C 2.514223 0.068146 -0.004012\n N 3.253029 1.179772 -0.064834\n N 4.495872 0.747997 -0.047138\n O 5.527251 1.626803 -0.155149\n C 4.630910 -0.581176 0.006596\n C 3.338286 -1.068378 0.031481\n H 0.712925 1.188120 -0.080105\n H 0.624982 -0.240037 0.960889\n H 0.585752 -0.427480 -0.791262\n H 5.245559 2.382112 0.378772\n H 5.599582 -1.051855 0.020955\n H 3.039922 -2.103293 0.075371"
  },
  {
    "path": "test/qm7/4662.xyz",
    "content": "13\ncharge = 0\n C 0.873196 0.022877 -0.012065\n C 2.352487 0.137162 -0.007879\n C 3.160968 1.226935 -0.006210\n C 4.524635 0.761308 -0.002177\n N 5.681292 1.274752 0.000780\n O 4.456773 -0.634405 -0.001594\n N 3.124407 -0.961023 -0.004588\n H 0.422939 1.013729 -0.015703\n H 0.519681 -0.513559 0.872172\n H 0.524941 -0.517664 -0.895887\n H 2.853762 2.258554 -0.007657\n H 5.612841 2.286092 0.000121\n H 2.920277 -1.940658 -0.006513"
  },
  {
    "path": "test/qm7/4663.xyz",
    "content": "14\ncharge = 0\n C 1.044450 -0.055519 0.236489\n C 2.536308 0.094654 0.052847\n C 3.267640 1.171827 0.884492\n C 4.114167 0.002599 1.386204\n O 3.277295 -0.948982 0.702755\n C 2.874158 0.158265 -1.378095\n N 3.137218 0.228483 -2.495190\n H 0.815827 -0.088272 1.302552\n H 0.699267 -0.980705 -0.227998\n H 0.515699 0.782969 -0.221685\n H 2.621608 1.622408 1.636910\n H 3.781582 1.947912 0.322069\n H 4.123652 -0.173257 2.463913\n H 5.138321 -0.019181 1.002847"
  },
  {
    "path": "test/qm7/4664.xyz",
    "content": "14\ncharge = 0\n C 1.015576 -0.096240 0.180859\n C 2.486580 0.061281 -0.068729\n C 3.279067 1.061741 0.782702\n C 4.153894 -0.153020 1.132500\n O 3.263261 -1.042530 0.463325\n C 5.494666 -0.140552 0.544452\n N 6.549332 -0.109488 0.087838\n H 0.474903 0.774657 -0.199580\n H 0.810619 -0.198250 1.248799\n H 0.634813 -0.982456 -0.331400\n H 2.688592 0.166762 -1.140939\n H 2.726676 1.444816 1.640199\n H 3.772084 1.878055 0.259881\n H 4.249238 -0.391765 2.196193"
  },
  {
    "path": "test/qm7/4665.xyz",
    "content": "14\ncharge = 0\n C 0.828787 -0.157807 -0.030168\n C 2.316532 -0.108662 -0.030617\n C 3.116330 0.995311 -0.033221\n N 2.860358 2.333823 -0.036048\n O 4.420508 0.661109 -0.032746\n C 4.479310 -0.707701 -0.029730\n C 3.231340 -1.214914 -0.028396\n H 0.392415 0.844177 -0.031792\n H 0.437320 -0.674311 0.851840\n H 0.436848 -0.677405 -0.910150\n H 1.920225 2.671181 -0.037600\n H 3.617634 2.987344 -0.038288\n H 5.467033 -1.133991 -0.028953\n H 2.972460 -2.263055 -0.026041"
  },
  {
    "path": "test/qm7/4666.xyz",
    "content": "18\ncharge = 0\n C 0.791855 -0.042447 -0.011134\n C 2.299695 -0.033425 -0.049525\n C 3.079497 1.029231 0.752509\n C 4.146923 -0.037037 1.060477\n O 5.146592 -0.109013 0.063680\n C 3.085499 -1.105322 0.757431\n N 3.556609 -2.344919 0.213095\n H 0.369239 0.832480 -0.513418\n H 0.426408 -0.040754 1.020832\n H 0.386427 -0.930358 -0.506106\n H 2.661457 -0.041340 -1.082041\n H 2.541918 1.329282 1.656371\n H 3.419127 1.923854 0.226438\n H 4.596000 -0.045635 2.059916\n H 5.704838 0.668197 0.138770\n H 2.531705 -1.307579 1.682169\n H 4.171170 -2.167349 -0.571708\n H 2.791631 -2.926867 -0.102577"
  },
  {
    "path": "test/qm7/4667.xyz",
    "content": "12\ncharge = 0\n C 1.091114 0.126895 -0.019728\n C 2.554280 -0.032452 -0.018961\n C 3.315865 -1.132330 -0.019554\n C 4.711183 -0.666961 -0.018192\n O 5.746104 -1.277605 -0.018163\n C 4.557091 0.856379 -0.016900\n N 3.338969 1.201686 -0.017297\n H 0.574312 -0.831665 -0.020895\n H 0.784403 0.709292 -0.894391\n H 0.783313 0.707766 0.855563\n H 3.003769 -2.164601 -0.020748\n H 5.383798 1.560006 -0.015734"
  },
  {
    "path": "test/qm7/4668.xyz",
    "content": "18\ncharge = 0\n C 0.901580 -0.205645 -0.749581\n C 2.379552 -0.428010 -0.576007\n C 2.849226 -0.384864 0.862939\n C 4.356326 -0.378463 1.071066\n O 4.972588 0.780918 0.575163\n C 3.075827 -1.251912 -1.585498\n N 3.277266 0.198347 -1.555754\n H 0.327506 -0.955183 -0.198352\n H 0.610247 -0.267329 -1.801494\n H 0.612183 0.778653 -0.369871\n H 2.415761 -1.241598 1.392788\n H 2.439033 0.517652 1.331160\n H 4.802532 -1.285553 0.633651\n H 4.563179 -0.419173 2.144001\n H 4.663817 0.857868 -0.343454\n H 2.481223 -1.668266 -2.392440\n H 3.946639 -1.838961 -1.316933\n H 2.750134 0.653510 -2.292575"
  },
  {
    "path": "test/qm7/4669.xyz",
    "content": "16\ncharge = 0\n C 0.984785 0.065450 -0.031373\n C 2.488176 0.063487 0.104315\n C 3.079739 1.270603 0.835368\n C 4.364408 0.729588 1.434250\n O 5.264406 1.363567 1.911746\n C 4.301122 -0.788658 1.303388\n N 2.962199 -1.114979 0.843105\n H 0.645779 0.917733 -0.623490\n H 0.507862 0.132287 0.952178\n H 0.640920 -0.849701 -0.517742\n H 2.934109 0.011218 -0.897846\n H 2.426181 1.574123 1.663558\n H 3.271680 2.153915 0.224683\n H 4.562376 -1.280720 2.241346\n H 5.052554 -1.090267 0.561474\n H 2.355696 -1.260056 1.643062"
  },
  {
    "path": "test/qm7/4670.xyz",
    "content": "18\ncharge = 0\n C 0.943240 0.039724 -0.038434\n C 2.451562 0.006950 0.026029\n C 3.101320 1.187134 0.750613\n C 4.498324 0.677929 1.066374\n O 5.350045 1.067228 0.000487\n C 4.312667 -0.859768 1.140328\n N 2.943858 -1.171941 0.738321\n H 0.595738 0.912782 -0.594720\n H 0.512421 0.093241 0.967527\n H 0.554166 -0.854823 -0.529074\n H 2.854942 -0.033299 -0.993811\n H 2.553074 1.384449 1.678733\n H 3.141493 2.111011 0.170768\n H 4.880704 1.085916 2.010338\n H 6.202347 0.640809 0.120277\n H 4.520921 -1.259643 2.135396\n H 5.022613 -1.323192 0.444747\n H 2.371957 -1.305687 1.564882"
  },
  {
    "path": "test/qm7/4671.xyz",
    "content": "14\ncharge = 0\n C 0.910229 -0.020782 -0.076822\n C 2.393321 0.052207 -0.071290\n C 3.234160 1.143420 -0.067598\n C 4.563435 0.651555 -0.062919\n O 5.718618 1.369510 -0.058265\n C 4.508668 -0.716433 -0.063834\n N 3.176065 -1.057567 -0.068967\n H 0.489993 0.984876 -0.077921\n H 0.521407 -0.540293 0.805034\n H 0.527960 -0.539485 -0.962012\n H 2.921622 2.177680 -0.068221\n H 5.496813 2.302812 -0.058526\n H 5.294468 -1.452289 -0.061305\n H 2.831132 -1.999421 -0.070744"
  },
  {
    "path": "test/qm7/4672.xyz",
    "content": "16\ncharge = 0\n C 1.102247 -0.185313 0.225642\n C 2.587083 -0.149857 0.016927\n C 3.297150 -0.769731 -1.153580\n C 2.562469 -1.432035 -2.253046\n O 2.850181 -2.516301 -2.685655\n N 3.131880 0.669226 -1.024440\n C 4.331037 1.421705 -0.730062\n H 0.797927 -1.127081 0.688344\n H 0.565413 -0.070303 -0.715595\n H 0.796871 0.629107 0.887539\n H 3.176724 -0.205252 0.933881\n H 4.272542 -1.203928 -0.941561\n H 1.712385 -0.849866 -2.664819\n H 4.874791 1.614994 -1.656741\n H 5.004224 0.900950 -0.032082\n H 4.052085 2.381574 -0.290282"
  },
  {
    "path": "test/qm7/4673.xyz",
    "content": "18\ncharge = 0\n C 0.879556 0.091352 -0.049184\n C 2.371974 -0.059580 -0.059100\n C 3.142506 -0.917821 -0.997969\n C 2.542791 -1.695793 -2.133078\n O 3.293035 -1.528672 -3.317120\n N 3.126580 0.528510 -1.147357\n C 4.341526 1.227193 -0.790768\n H 0.412736 -0.692545 0.553126\n H 0.466071 0.047993 -1.056342\n H 0.600429 1.056192 0.382489\n H 2.833717 0.036174 0.924845\n H 4.066857 -1.338024 -0.600958\n H 1.499186 -1.399464 -2.289789\n H 2.554351 -2.764703 -1.906236\n H 3.334964 -0.579653 -3.474469\n H 5.026998 1.229942 -1.641421\n H 4.861071 0.771858 0.066609\n H 4.105963 2.264031 -0.539376"
  },
  {
    "path": "test/qm7/4674.xyz",
    "content": "16\ncharge = 0\n C 0.983807 0.091243 0.168458\n C 2.485631 0.032648 0.018402\n C 3.314268 1.154391 0.687182\n C 3.950212 0.035571 1.516191\n O 4.800851 -0.047033 2.361588\n N 3.170892 -0.902860 0.909161\n C 3.140257 -2.327856 1.019693\n H 0.571672 0.895718 -0.445391\n H 0.705747 0.274052 1.209605\n H 0.514766 -0.842584 -0.152324\n H 2.759625 -0.129410 -1.031662\n H 2.735448 1.870444 1.271803\n H 4.013081 1.682880 0.039117\n H 3.845833 -2.616095 1.799868\n H 3.438453 -2.809551 0.082191\n H 2.145777 -2.690178 1.297018"
  },
  {
    "path": "test/qm7/4675.xyz",
    "content": "15\ncharge = 0\n C 0.866990 0.089732 0.176490\n C 2.364462 0.096378 -0.000211\n C 3.187752 1.167850 0.752681\n C 3.897857 0.001059 1.449230\n O 4.804777 -0.143383 2.222671\n N 3.091602 -0.890211 0.800252\n N 3.085413 -2.264136 0.703549\n H 0.409350 0.906054 -0.387341\n H 0.599723 0.203816 1.230293\n H 0.442750 -0.849464 -0.186179\n H 2.630127 0.031321 -1.061504\n H 2.611188 1.800850 1.427575\n H 3.846207 1.779501 0.136814\n H 2.812963 -2.672597 1.590199\n H 4.015950 -2.596879 0.474081"
  },
  {
    "path": "test/qm7/4676.xyz",
    "content": "14\ncharge = 0\n C 0.905564 -0.083542 0.154670\n C 2.401438 0.009911 0.002548\n C 3.164291 1.159893 0.697181\n C 4.039657 0.075587 1.342372\n O 5.052225 0.030453 1.975128\n N 3.180374 -0.884610 0.861839\n O 3.450434 -2.203684 0.603869\n H 0.410550 0.688303 -0.439187\n H 0.613927 0.042940 1.200124\n H 0.540006 -1.053434 -0.191653\n H 2.699962 -0.092782 -1.046880\n H 2.577442 1.743956 1.405819\n H 3.722823 1.818691 0.033624\n H 3.020797 -2.701493 1.309047"
  },
  {
    "path": "test/qm7/4677.xyz",
    "content": "14\ncharge = 0\n C 0.833046 -0.049366 -0.313293\n C 2.131092 0.072404 -0.037729\n C 2.836303 1.362260 0.241686\n C 4.258821 1.207730 -0.247280\n O 4.906695 0.098121 0.361232\n N 4.254566 -1.103423 0.285356\n C 2.995658 -1.094604 0.056438\n H 0.182428 0.815820 -0.372820\n H 0.384372 -1.022201 -0.481830\n H 2.843173 1.555878 1.319904\n H 2.343818 2.206163 -0.246195\n H 4.884154 2.065488 0.001071\n H 4.270361 1.061414 -1.335710\n H 2.556213 -2.086166 -0.010530"
  },
  {
    "path": "test/qm7/4678.xyz",
    "content": "14\ncharge = 0\n C 1.048118 -0.053093 0.058057\n C 2.527794 -0.118102 -0.026516\n C 3.318632 -1.188232 -0.114464\n C 4.739403 -0.768569 -0.175751\n O 5.732208 -1.456569 -0.259109\n N 4.704579 0.600340 -0.117304\n C 3.374650 1.123085 -0.022139\n H 0.606454 -1.049431 0.041301\n H 0.631832 0.521179 -0.775676\n H 0.728829 0.448700 0.976999\n H 3.021993 -2.227048 -0.140943\n H 5.541206 1.154351 -0.140755\n H 3.116886 1.775511 -0.867363\n H 3.214515 1.702678 0.897064"
  },
  {
    "path": "test/qm7/4679.xyz",
    "content": "12\ncharge = 0\n C 0.971085 0.124032 -0.043265\n C 2.445638 0.004519 -0.043488\n C 3.243791 -1.061462 -0.042318\n C 4.649363 -0.549781 -0.043832\n O 5.660220 -1.184498 -0.042497\n N 4.612917 0.902813 -0.044550\n C 3.373367 1.187874 -0.044899\n H 0.484989 -0.851101 -0.042032\n H 0.629506 0.681661 -0.921406\n H 0.629962 0.683650 0.833785\n H 2.989854 -2.110780 -0.040860\n H 3.023717 2.218773 -0.045747"
  },
  {
    "path": "test/qm7/4680.xyz",
    "content": "14\ncharge = 0\n C 0.858726 -0.099339 -0.040266\n C 2.346090 0.003140 -0.049845\n C 3.029920 1.141331 -0.063772\n C 4.516860 1.149560 -0.072631\n O 5.133420 -0.152427 -0.063984\n N 4.401811 -1.303164 -0.050018\n C 3.130733 -1.228341 -0.043659\n H 0.392518 0.886520 -0.045965\n H 0.510101 -0.639610 0.845422\n H 0.499836 -0.654619 -0.912472\n H 2.532113 2.106575 -0.069288\n H 4.905268 1.687670 0.802322\n H 4.894866 1.671213 -0.962009\n H 2.634658 -2.194409 -0.032525"
  },
  {
    "path": "test/qm7/4681.xyz",
    "content": "16\ncharge = 0\n C 0.997181 0.049032 -0.010103\n C 2.524703 0.052012 0.019021\n C 3.084321 0.277635 -1.384502\n C 3.106699 -1.199294 0.694832\n O 3.817933 -0.744587 1.860460\n N 3.729002 0.624554 1.950321\n C 3.047291 1.078807 0.984531\n H 0.629141 -0.751079 -0.658549\n H 0.610895 0.995164 -0.397896\n H 0.584762 -0.102952 0.989479\n H 2.756724 -0.518591 -2.058901\n H 4.176142 0.291392 -1.375432\n H 2.734944 1.227438 -1.797513\n H 3.814937 -1.730033 0.052827\n H 2.331078 -1.896358 1.023229\n H 2.883337 2.147540 0.910926"
  },
  {
    "path": "test/qm7/4682.xyz",
    "content": "16\ncharge = 0\n C 0.834980 -0.021822 -0.137556\n C 2.326582 -0.001969 0.184124\n C 3.029361 1.259578 -0.303078\n C 3.465935 1.028279 -1.730464\n O 4.369065 -0.061989 -1.828662\n N 3.964741 -1.236794 -1.244346\n C 3.031242 -1.198056 -0.380751\n H 0.320184 0.780980 0.396110\n H 0.377043 -0.969985 0.154163\n H 0.660818 0.112845 -1.207768\n H 2.430409 -0.077186 1.273541\n H 3.911938 1.468152 0.307370\n H 2.368797 2.128636 -0.239963\n H 4.008743 1.877815 -2.146446\n H 2.597654 0.821994 -2.371656\n H 2.775029 -2.180068 0.011783"
  },
  {
    "path": "test/qm7/4683.xyz",
    "content": "15\ncharge = 0\n C 1.096072 -0.035900 -0.029983\n C 2.598989 0.011999 0.087080\n C 3.181895 1.177910 0.878899\n C 4.498789 0.595282 1.369039\n O 5.508784 1.176033 1.682892\n N 4.326074 -0.760624 1.359848\n N 3.117693 -1.187820 0.775804\n H 0.726948 0.825834 -0.588747\n H 0.625283 -0.019600 0.958124\n H 0.775035 -0.940883 -0.550722\n H 3.044187 0.013499 -0.915258\n H 2.558194 1.435796 1.742822\n H 3.361191 2.083295 0.301463\n H 5.117811 -1.380607 1.301232\n H 2.479554 -1.405222 1.539418"
  },
  {
    "path": "test/qm7/4684.xyz",
    "content": "13\ncharge = 0\n C 0.942250 0.037284 0.080830\n C 2.423933 0.123399 0.077571\n C 3.248420 1.208377 0.077442\n C 4.623991 0.752031 0.073569\n O 5.692796 1.336229 0.072073\n N 4.494854 -0.634217 0.071634\n N 3.178310 -0.998135 0.074051\n H 0.513781 1.038028 0.083174\n H 0.576501 -0.491476 0.965286\n H 0.572463 -0.489064 -0.803383\n H 2.948455 2.242513 0.079792\n H 5.235333 -1.311081 0.068840\n H 2.890323 -1.956787 0.073122"
  },
  {
    "path": "test/qm7/4685.xyz",
    "content": "12\ncharge = 0\n C 1.020989 0.028487 0.069596\n C 2.489484 0.184126 0.074287\n C 3.301972 1.252370 0.075208\n C 4.676590 0.764855 0.080675\n O 5.748899 1.330875 0.083330\n N 4.504644 -0.601534 0.082394\n O 3.184647 -0.979386 0.078597\n H 0.544457 1.007296 0.066409\n H 0.688718 -0.523220 0.952271\n H 0.694661 -0.526071 -0.813511\n H 3.016925 2.290425 0.072486\n H 5.170014 -1.353115 0.085937"
  },
  {
    "path": "test/qm7/4686.xyz",
    "content": "14\ncharge = 0\n C 1.023456 -0.063750 -0.045185\n C 2.523459 0.036894 -0.040381\n C 3.132753 1.203958 0.718793\n C 4.425251 0.612287 1.247309\n O 5.351008 1.164574 1.785209\n N 4.358123 -0.727876 0.957503\n O 3.047543 -1.115659 0.636545\n H 0.595962 0.777578 -0.594358\n H 0.633087 -0.050127 0.974445\n H 0.701090 -0.986717 -0.530546\n H 2.916148 0.026801 -1.066948\n H 2.522421 1.497822 1.579022\n H 3.325079 2.087719 0.112440\n H 4.806720 -1.406014 1.555442"
  },
  {
    "path": "test/qm7/4687.xyz",
    "content": "12\ncharge = 0\n C 1.004455 -0.050723 0.007488\n C 2.486022 -0.152217 0.011597\n N 3.207180 0.936728 0.015393\n O 4.535719 0.500522 0.018614\n C 4.543765 -0.826525 0.016483\n O 5.724257 -1.430616 0.018963\n C 3.284240 -1.325808 0.011966\n H 0.703379 0.996412 0.008305\n H 0.581111 -0.540560 0.887397\n H 0.586205 -0.537717 -0.876426\n H 6.418639 -0.761310 0.022123\n H 2.979337 -2.357496 0.009396"
  },
  {
    "path": "test/qm7/4688.xyz",
    "content": "12\ncharge = 0\n C 1.063127 -0.015568 -0.039773\n C 2.544282 0.074928 -0.036330\n C 3.369125 1.158469 -0.033745\n C 4.721859 0.687796 -0.030953\n O 5.802521 1.201363 -0.028147\n O 4.627342 -0.731988 -0.032073\n N 3.297961 -1.031073 -0.035269\n H 0.629203 0.982552 -0.040487\n H 0.701886 -0.547982 0.843627\n H 0.705952 -0.547487 -0.925120\n H 3.084772 2.195960 -0.033735\n H 3.066471 -2.006000 -0.036594"
  },
  {
    "path": "test/qm7/4689.xyz",
    "content": "16\ncharge = 0\n C 0.858818 0.169020 -0.157584\n C 2.287180 -0.238917 0.080969\n C 3.002052 -1.017481 -0.951906\n N 3.339575 0.384358 -0.711597\n C 2.623605 -0.470707 1.518195\n C 3.896756 -0.067871 2.098660\n O 2.714214 0.681084 2.343614\n H 0.655017 0.279114 -1.225650\n H 0.648719 1.120324 0.337872\n H 0.165846 -0.576677 0.241523\n H 2.454541 -1.278048 -1.852681\n H 3.772124 -1.725728 -0.663450\n H 2.929430 0.977109 -1.425306\n H 2.084662 -1.299225 1.979650\n H 4.622008 0.419689 1.454963\n H 4.286045 -0.609214 2.957739"
  },
  {
    "path": "test/qm7/4690.xyz",
    "content": "18\ncharge = 0\n C 0.835689 0.663836 -0.570220\n C 2.107247 0.016950 -0.112748\n C 2.790341 -1.028861 -0.902085\n N 3.325906 0.318073 -0.848631\n C 4.538178 0.489350 -0.071088\n C 4.837934 1.961339 0.120988\n O 3.801078 2.647017 0.788048\n H -0.032858 0.085767 -0.243985\n H 0.814183 0.736259 -1.658988\n H 0.732308 1.672784 -0.158946\n H 2.225086 -0.065767 0.966897\n H 2.386091 -1.337181 -1.861296\n H 3.323696 -1.804579 -0.357516\n H 5.369060 0.031148 -0.618962\n H 4.468397 -0.009575 0.909710\n H 5.040488 2.417458 -0.856897\n H 5.733096 2.076005 0.737143\n H 3.033187 2.626958 0.210065"
  },
  {
    "path": "test/qm7/4691.xyz",
    "content": "16\ncharge = 0\n C 1.138860 -0.224982 -0.973800\n C 2.400832 0.276256 -0.342158\n C 3.419836 -0.636783 0.250863\n N 3.655056 0.004698 -1.011998\n C 4.668700 0.941596 -1.173921\n C 4.363897 2.008275 -2.189885\n O 5.731984 0.848067 -0.610157\n H 0.344305 -0.310720 -0.228372\n H 1.301583 -1.205986 -1.423636\n H 0.794409 0.455088 -1.757051\n H 2.329878 1.252346 0.136222\n H 3.254359 -1.708609 0.211036\n H 4.007113 -0.284209 1.092642\n H 3.332745 2.357835 -2.117066\n H 4.496699 1.587355 -3.189918\n H 5.056143 2.838174 -2.063800"
  },
  {
    "path": "test/qm7/4692.xyz",
    "content": "16\ncharge = 0\n C 0.843100 0.411483 -0.573396\n C 2.180845 -0.033760 -0.067352\n C 2.902253 -1.191942 -0.641295\n N 3.330997 0.162147 -0.933818\n C 4.553509 0.589510 -0.299347\n C 4.682665 2.091841 -0.328117\n O 5.362827 2.719059 0.434858\n H 0.038471 -0.116170 -0.054887\n H 0.755699 0.211279 -1.642622\n H 0.700495 1.483705 -0.415940\n H 2.360020 0.138842 0.994029\n H 2.472112 -1.738122 -1.474846\n H 3.520363 -1.785064 0.028297\n H 5.404422 0.192493 -0.869588\n H 4.672345 0.244671 0.739592\n H 4.104356 2.587047 -1.137210"
  },
  {
    "path": "test/qm7/4693.xyz",
    "content": "15\ncharge = 0\n C 1.171239 0.486217 -0.032192\n C 2.557907 -0.072314 0.078602\n C 3.134933 -0.884610 -1.027146\n N 3.653147 0.430841 -0.724657\n C 3.555906 1.480955 -1.612991\n N 3.053682 2.598760 -1.280010\n O 3.189104 3.521122 -2.318294\n H 0.460372 -0.218368 0.407079\n H 0.889542 0.658711 -1.071404\n H 1.088878 1.437735 0.495794\n H 2.869228 -0.326409 1.089025\n H 2.520115 -0.995671 -1.917017\n H 3.804806 -1.712486 -0.819006\n H 4.017356 1.327939 -2.589751\n H 2.801586 4.315588 -1.943633"
  },
  {
    "path": "test/qm7/4694.xyz",
    "content": "15\ncharge = 0\n C 1.057394 0.043382 -0.645002\n C 2.491014 0.339452 -0.331982\n C 3.542598 -0.704441 -0.310585\n N 3.462157 0.218720 -1.416768\n C 4.478079 1.184538 -1.531997\n N 4.053507 2.297420 -2.194244\n O 5.601398 1.045622 -1.105364\n H 0.510466 -0.207651 0.267481\n H 0.983425 -0.797933 -1.336336\n H 0.567342 0.906831 -1.102500\n H 2.661286 1.175598 0.343681\n H 3.279055 -1.729265 -0.550653\n H 4.383128 -0.577035 0.362929\n H 3.227587 2.234186 -2.762203\n H 4.765174 2.950887 -2.469968"
  },
  {
    "path": "test/qm7/4695.xyz",
    "content": "15\ncharge = 0\n C 0.843551 0.443991 -0.333867\n C 2.082596 -0.343384 -0.045717\n C 2.843476 -1.047710 -1.089333\n N 3.346479 0.217885 -0.544942\n N 4.427886 0.004938 0.344269\n C 4.564667 0.786792 1.447059\n O 5.589286 0.896746 2.076565\n H -0.036676 -0.202078 -0.290943\n H 0.895052 0.890644 -1.327907\n H 0.711007 1.247749 0.394491\n H 2.149898 -0.789692 0.942657\n H 2.535720 -0.990749 -2.127101\n H 3.374897 -1.948245 -0.801160\n H 5.288611 -0.260024 -0.115187\n H 3.618141 1.282037 1.731807"
  },
  {
    "path": "test/qm7/4696.xyz",
    "content": "18\ncharge = 0\n C 0.956088 0.037683 0.014078\n C 2.463245 0.021533 -0.019041\n C 3.245172 1.079649 0.779005\n N 4.202217 0.034649 1.179009\n C 3.230884 -1.012556 0.829067\n C 3.828129 -2.223979 0.152225\n O 2.843462 -3.131535 -0.299472\n H 0.558297 0.911085 -0.510489\n H 0.583876 0.070563 1.042344\n H 0.546018 -0.854317 -0.465889\n H 2.823502 -0.019919 -1.050897\n H 2.644338 1.476780 1.608869\n H 3.685613 1.916831 0.230667\n H 4.503175 0.057071 2.144476\n H 2.610621 -1.337363 1.683441\n H 4.545371 -2.711671 0.829003\n H 4.384075 -1.903087 -0.731395\n H 2.376619 -3.477818 0.465319"
  },
  {
    "path": "test/qm7/4697.xyz",
    "content": "18\ncharge = 0\n C 1.746972 1.286214 0.866812\n C 2.744658 0.259115 0.406454\n C 2.291807 -1.165813 0.584845\n N 4.147220 0.570003 0.695634\n C 3.697008 0.532228 -0.694925\n C 3.772146 1.819885 -1.452937\n O 2.881332 1.735523 -2.549354\n H 0.833613 1.233521 0.268717\n H 2.150093 2.295646 0.798747\n H 1.480142 1.106904 1.912444\n H 1.355159 -1.346745 0.050878\n H 2.120007 -1.388009 1.642779\n H 3.036087 -1.869729 0.203298\n H 4.663065 -0.272701 0.925319\n H 3.976646 -0.334223 -1.291823\n H 4.806304 1.968684 -1.795355\n H 3.523494 2.656245 -0.790219\n H 2.991438 2.519252 -3.091714"
  },
  {
    "path": "test/qm7/4698.xyz",
    "content": "16\ncharge = 0\n C 0.948016 0.017225 0.043558\n C 2.451154 -0.063499 0.007854\n C 3.277921 0.905534 0.895281\n N 4.175710 -0.202124 1.235632\n C 3.164439 -1.178340 0.819622\n C 3.002073 -0.043155 -1.391086\n O 2.337029 0.028991 -2.388547\n H 0.584785 -0.000147 1.073188\n H 0.500588 -0.818654 -0.498249\n H 0.596294 0.933653 -0.434888\n H 2.663776 1.276702 1.726094\n H 3.761467 1.756489 0.404865\n H 4.483827 -0.253823 2.197145\n H 2.510499 -1.539994 1.623817\n H 3.554816 -2.038848 0.266829\n H 4.110784 -0.102032 -1.443005"
  },
  {
    "path": "test/qm7/4699.xyz",
    "content": "18\ncharge = 0\n C 0.943966 0.058354 -0.126317\n C 2.442200 -0.012253 -0.085663\n C 3.218509 -0.923264 -1.010189\n N 2.631645 -1.757171 -2.017031\n C 3.273615 0.557260 -1.201990\n C 4.532659 1.319914 -0.913925\n O 4.303644 2.639562 -0.458030\n H 0.492018 -0.697445 0.522817\n H 0.560067 -0.106972 -1.135984\n H 0.586485 1.036829 0.204621\n H 2.873046 0.110572 0.904500\n H 4.111090 -1.368721 -0.578786\n H 1.999180 -1.240658 -2.611964\n H 2.111035 -2.522089 -1.605100\n H 2.706894 0.926000 -2.057340\n H 5.182203 1.321735 -1.800769\n H 5.084855 0.824822 -0.110977\n H 3.823499 3.115124 -1.140384"
  },
  {
    "path": "test/qm7/4700.xyz",
    "content": "18\ncharge = 0\n C 0.466994 0.116085 -0.747905\n C 1.825862 0.375093 -0.163542\n C 3.032071 -0.468822 -0.528954\n N 2.866927 -1.490803 -1.517204\n C 2.941934 0.978157 -0.948186\n C 2.785053 1.355698 -2.390175\n O 3.706107 1.883449 -0.196847\n H -0.104779 -0.563089 -0.109396\n H 0.536192 -0.340145 -1.735422\n H -0.104880 1.043692 -0.836137\n H 1.825775 0.698690 0.872411\n H 3.724766 -0.645531 0.294623\n H 2.486364 -2.335639 -1.109668\n H 3.748531 -1.730350 -1.952174\n H 2.242661 0.589689 -2.942686\n H 3.767415 1.471441 -2.861642\n H 2.257005 2.308248 -2.479075\n H 4.600692 1.882948 -0.551231"
  },
  {
    "path": "test/qm7/4701.xyz",
    "content": "16\ncharge = 0\n C 1.031449 0.074432 0.212487\n C 2.501957 0.042299 -0.126605\n C 3.387538 1.130817 0.533560\n N 4.158004 0.064258 1.153386\n C 3.360259 -1.018645 0.607581\n C 5.212068 0.042662 1.979904\n O 5.718672 -0.964444 2.425810\n H 0.543060 0.948281 -0.226632\n H 0.880380 0.113245 1.295036\n H 0.521821 -0.816028 -0.164321\n H 2.644505 0.005095 -1.207791\n H 2.857357 1.770072 1.247645\n H 3.959041 1.759351 -0.155228\n H 2.829467 -1.595696 1.371338\n H 3.926386 -1.707613 -0.024036\n H 5.581445 1.061015 2.215375"
  },
  {
    "path": "test/qm7/4702.xyz",
    "content": "16\ncharge = 0\n C 0.878215 -0.130069 0.034716\n C 2.382424 -0.085893 -0.017739\n C 3.152781 0.995496 0.760344\n N 4.139561 -0.025795 1.142344\n C 3.189171 -1.098511 0.844295\n C 3.745191 -2.269531 0.090659\n O 3.228860 -3.353264 0.051763\n H 0.444491 0.709631 -0.515171\n H 0.517583 -0.080731 1.065384\n H 0.496689 -1.052065 -0.410831\n H 2.735398 -0.121917 -1.052613\n H 2.558324 1.381624 1.599280\n H 3.559551 1.838255 0.195432\n H 4.481647 0.011900 2.093299\n H 2.591368 -1.459434 1.691586\n H 4.672146 -2.040196 -0.480336"
  },
  {
    "path": "test/qm7/4703.xyz",
    "content": "18\ncharge = 0\n C 1.115573 0.035971 -0.226271\n C 2.607139 0.066248 0.022945\n C 3.094406 1.152567 0.965965\n N 4.447927 0.725590 1.308051\n C 4.521333 -0.731851 1.236012\n C 3.158821 -1.187060 0.701474\n O 3.195551 -2.341461 -0.100493\n H 0.772463 0.941087 -0.733571\n H 0.566292 -0.048989 0.716372\n H 0.847088 -0.821265 -0.847518\n H 3.139416 0.182453 -0.931976\n H 2.418961 1.204554 1.836364\n H 3.102253 2.141887 0.498813\n H 4.757053 1.089034 2.195937\n H 4.750646 -1.198262 2.199520\n H 5.307476 -1.048718 0.535546\n H 2.498215 -1.447540 1.535904\n H 3.797375 -2.176465 -0.832873"
  },
  {
    "path": "test/qm7/4704.xyz",
    "content": "14\ncharge = 0\n C 1.134308 -0.053180 0.228919\n C 2.443704 0.015838 0.032744\n C 3.356265 1.202568 0.023252\n N 4.502738 0.733298 -0.754951\n C 4.692475 -0.678768 -0.476646\n C 3.283693 -1.186307 -0.242446\n O 2.923863 -2.333683 -0.257845\n H 0.524791 0.823834 0.416469\n H 0.643374 -1.020301 0.200704\n H 3.617966 1.469566 1.061926\n H 2.905267 2.082307 -0.441687\n H 5.332500 1.281903 -0.583730\n H 5.268996 -0.896157 0.440429\n H 5.167651 -1.209428 -1.304029"
  },
  {
    "path": "test/qm7/4705.xyz",
    "content": "12\ncharge = 0\n C 0.898337 0.114876 -0.054890\n C 2.378483 0.104475 -0.052689\n C 3.268620 1.096980 -0.050113\n N 4.653942 0.657983 -0.048640\n C 4.636321 -0.608933 -0.050309\n C 3.205943 -1.138028 -0.052954\n O 2.850469 -2.284178 -0.054965\n H 0.508086 1.133104 -0.054219\n H 0.504755 -0.409002 0.820600\n H 0.507376 -0.406842 -0.932842\n H 3.085138 2.163077 -0.049052\n H 5.527830 -1.227123 -0.049818"
  },
  {
    "path": "test/qm7/4706.xyz",
    "content": "18\ncharge = 0\n C 0.990598 -0.119213 0.213384\n C 2.486314 -0.071093 0.002200\n C 2.832032 0.033729 -1.470794\n N 3.190693 1.004307 0.771519\n C 4.216595 0.026022 1.210152\n C 3.322972 -1.131754 0.750858\n O 3.852827 -2.158972 -0.041060\n H 0.517367 0.784592 -0.180889\n H 0.741704 -0.201354 1.275567\n H 0.556163 -0.978166 -0.304353\n H 2.374675 0.934333 -1.887031\n H 2.467673 -0.837574 -2.019073\n H 3.910258 0.098091 -1.621102\n H 2.621069 1.284264 1.562417\n H 4.489957 0.068722 2.267234\n H 5.124426 0.113580 0.606161\n H 2.744428 -1.539822 1.590959\n H 4.278539 -2.804492 0.527742"
  },
  {
    "path": "test/qm7/4707.xyz",
    "content": "16\ncharge = 0\n C 0.979361 -0.041825 0.229927\n C 2.449660 -0.061640 -0.157247\n C 2.645014 -0.092003 -1.658708\n N 3.283515 0.962250 0.535984\n C 3.897211 -0.026120 1.445263\n C 3.231016 -1.122524 0.628103\n O 3.293409 -2.311359 0.591142\n H 0.502962 0.862099 -0.161420\n H 0.848440 -0.058517 1.315172\n H 0.459593 -0.906689 -0.187401\n H 2.181334 0.785631 -2.116974\n H 2.188811 -0.988353 -2.085030\n H 3.706432 -0.085175 -1.910056\n H 2.736843 1.668026 1.011820\n H 3.543658 -0.012179 2.483716\n H 4.990841 -0.031501 1.448209"
  },
  {
    "path": "test/qm7/4708.xyz",
    "content": "18\ncharge = 0\n C 0.873153 0.100545 -0.257965\n C 2.363526 0.084650 -0.048319\n C 2.748534 0.118233 1.415254\n N 4.184182 -0.038383 1.644404\n C 3.200708 -0.701164 -1.035252\n C 3.225524 0.801295 -1.045434\n O 4.353942 1.508312 -0.667108\n H 0.402728 -0.796752 0.158292\n H 0.627256 0.139441 -1.321163\n H 0.415378 0.972384 0.220526\n H 2.150580 -0.632992 1.952770\n H 2.458327 1.094177 1.820170\n H 4.462777 -1.004790 1.530137\n H 4.422491 0.229165 2.590480\n H 2.687754 -1.235950 -1.826930\n H 4.104535 -1.184264 -0.681975\n H 2.716263 1.299047 -1.864327\n H 4.655343 1.107038 0.169761"
  },
  {
    "path": "test/qm7/4709.xyz",
    "content": "18\ncharge = 0\n C 0.990822 0.083213 0.700456\n C 2.425930 0.123690 0.222581\n C 3.399369 0.870793 1.167016\n N 4.334384 1.707985 0.448773\n C 3.899416 -0.510576 1.675724\n C 3.222248 -1.179902 0.475831\n O 4.196289 -1.455354 -0.511025\n H 0.385001 -0.590739 0.088066\n H 0.536664 1.076331 0.658747\n H 0.926911 -0.265675 1.735783\n H 2.481094 0.476535 -0.812270\n H 2.903356 1.483625 1.924939\n H 4.836323 1.148523 -0.232760\n H 5.027080 2.089690 1.082613\n H 3.455910 -0.807623 2.628040\n H 4.980848 -0.648813 1.725014\n H 2.617376 -2.071533 0.685852\n H 3.741879 -1.689280 -1.325262"
  },
  {
    "path": "test/qm7/4710.xyz",
    "content": "16\ncharge = 0\n C 0.905351 -0.011052 0.320284\n C 2.360580 0.099111 -0.071732\n C 3.233715 1.150249 0.655349\n N 4.043624 0.047714 1.153111\n C 5.205031 -0.001486 1.993510\n C 3.310346 -0.931807 0.557097\n O 3.408285 -2.130787 0.564234\n H 0.322863 0.826091 -0.071935\n H 0.791713 -0.025711 1.407461\n H 0.477059 -0.935663 -0.071821\n H 2.478010 0.135501 -1.157656\n H 2.711621 1.707918 1.440126\n H 3.774635 1.846949 0.007422\n H 5.483301 1.014215 2.275639\n H 6.050108 -0.461978 1.474244\n H 5.009937 -0.574165 2.904467"
  },
  {
    "path": "test/qm7/4711.xyz",
    "content": "16\ncharge = 0\n C 1.025638 -0.089493 0.014591\n C 2.536159 -0.044835 0.083994\n C 3.167141 1.041547 0.945283\n N 4.507881 0.521921 1.190121\n C 4.361818 -0.890098 1.486640\n C 3.161833 -1.307079 0.656272\n O 2.764768 -2.429728 0.507750\n H 0.625831 0.794951 -0.485795\n H 0.589495 -0.139278 1.015525\n H 0.699187 -0.974187 -0.534088\n H 2.957188 0.041781 -0.927557\n H 2.570650 1.163859 1.866596\n H 3.215376 2.011169 0.445640\n H 4.996841 1.029089 1.913468\n H 4.112436 -1.117294 2.537712\n H 5.245366 -1.475526 1.221648"
  },
  {
    "path": "test/qm7/4712.xyz",
    "content": "14\ncharge = 0\n C 1.067235 -0.071174 -0.084755\n C 2.533621 0.088326 -0.079758\n C 3.382160 1.137555 -0.079605\n N 4.687133 0.679773 -0.073456\n C 4.581603 -0.603882 -0.070160\n C 5.655745 -1.617631 -0.063264\n O 3.300881 -1.042050 -0.073655\n H 0.592657 0.910108 -0.089314\n H 0.721700 -0.615650 0.798405\n H 0.728263 -0.620678 -0.967345\n H 3.145609 2.189938 -0.083499\n H 6.617812 -1.109539 -0.061091\n H 5.592992 -2.261539 -0.943998\n H 5.586370 -2.256556 0.820596"
  },
  {
    "path": "test/qm7/4713.xyz",
    "content": "18\ncharge = 0\n C 0.858601 0.061441 0.102293\n C 2.365763 0.002111 -0.086971\n C 2.876803 -1.388734 -0.457974\n N 2.589124 -1.774633 -1.828776\n C 3.030467 -0.740204 -2.750628\n C 2.507473 0.633085 -2.375552\n O 2.823816 0.956943 -1.038115\n H 0.565184 -0.549282 0.959682\n H 0.311192 -0.307089 -0.768707\n H 0.542489 1.089284 0.289075\n H 2.841539 0.308576 0.850248\n H 2.463686 -2.138567 0.222875\n H 3.965323 -1.400819 -0.333976\n H 1.596629 -1.942421 -1.946902\n H 2.721477 -1.000720 -3.767111\n H 4.126511 -0.722612 -2.735181\n H 1.419722 0.677053 -2.539357\n H 2.964892 1.413297 -2.989714"
  },
  {
    "path": "test/qm7/4714.xyz",
    "content": "16\ncharge = 0\n C 1.042675 -0.013187 0.106577\n C 2.354641 -0.080732 -0.085835\n C 3.160613 -1.347842 -0.085787\n N 4.154087 -1.411293 -1.149394\n C 4.942764 -0.191607 -1.153963\n C 4.078157 1.048167 -1.231250\n O 3.080737 1.069504 -0.216657\n H 0.469748 -0.913880 0.282580\n H 0.531198 0.940907 0.125021\n H 2.498119 -2.212377 -0.145439\n H 3.699995 -1.413618 0.868271\n H 3.681671 -1.511068 -2.042107\n H 5.643589 -0.208958 -1.993431\n H 5.536191 -0.169722 -0.232848\n H 3.585091 1.100666 -2.213239\n H 4.663343 1.959730 -1.093198"
  },
  {
    "path": "test/qm7/4715.xyz",
    "content": "18\ncharge = 0\n C 1.012561 -0.195585 0.131618\n C 2.471482 0.080063 -0.144882\n C 2.725657 0.291123 -1.625941\n N 4.140874 0.461677 -1.890921\n C 3.150038 1.085113 0.802259\n C 3.938916 -0.121011 1.303999\n O 3.309031 -0.996332 0.356220\n H 0.394250 0.650973 -0.180462\n H 0.850807 -0.365845 1.197674\n H 0.680375 -1.084646 -0.410183\n H 2.193562 1.196739 -1.936976\n H 2.269839 -0.554046 -2.166994\n H 4.304921 0.649569 -2.870714\n H 4.625671 -0.396676 -1.657702\n H 2.483879 1.555193 1.525403\n H 3.750338 1.834079 0.289394\n H 3.731776 -0.430293 2.333851\n H 5.021641 -0.074385 1.154266"
  },
  {
    "path": "test/qm7/4716.xyz",
    "content": "13\ncharge = 0\n C 1.102932 -0.071995 -0.027782\n C 2.577490 0.053240 -0.010646\n C 3.437352 1.116377 -0.083235\n N 4.742141 0.710860 -0.009381\n C 4.703084 -0.589109 0.107541\n N 3.419799 -1.023637 0.097126\n O 3.019956 -2.315194 0.290787\n H 0.656159 0.921479 -0.058052\n H 0.732622 -0.587706 0.862120\n H 0.744656 -0.625655 -0.901303\n H 3.175835 2.159338 -0.182468\n H 5.537165 -1.266959 0.207034\n H 2.914410 -2.695939 -0.590442"
  },
  {
    "path": "test/qm7/4717.xyz",
    "content": "15\ncharge = 0\n C 1.019652 0.149354 0.209377\n C 2.454929 0.133618 -0.256284\n C 2.901334 -1.118983 -1.023099\n N 3.909872 -0.659401 -1.981049\n C 3.774534 0.598741 -2.038882\n N 2.751283 1.151987 -1.270011\n O 3.079007 2.403212 -0.724575\n H 0.845742 -0.645884 0.938204\n H 0.339913 0.000915 -0.632856\n H 0.773857 1.098050 0.692298\n H 3.129957 0.309002 0.593967\n H 2.056293 -1.547587 -1.576895\n H 3.304593 -1.901581 -0.378645\n H 4.359314 1.258497 -2.671596\n H 2.358719 2.976741 -1.003045"
  },
  {
    "path": "test/qm7/4718.xyz",
    "content": "13\ncharge = 0\n C 0.947958 -0.051569 -0.069852\n C 2.412601 0.110501 -0.065297\n C 3.270574 1.145823 -0.065194\n N 4.582914 0.691479 -0.059533\n C 4.452188 -0.592289 -0.056482\n N 5.425095 -1.528489 -0.050839\n O 3.184097 -1.040905 -0.059514\n H 0.476634 0.931688 -0.073974\n H 0.597316 -0.593594 0.813735\n H 0.603300 -0.598132 -0.952999\n H 3.038328 2.199368 -0.068840\n H 6.380081 -1.229713 -0.047254\n H 5.196703 -2.502268 -0.047457"
  },
  {
    "path": "test/qm7/4719.xyz",
    "content": "15\ncharge = 0\n C 1.085641 0.089715 0.398048\n C 2.462295 0.099348 -0.212798\n C 2.889946 -1.230770 -0.800679\n N 4.135554 -1.130744 -1.531331\n C 4.428643 0.026598 -1.955314\n N 3.636876 1.149550 -1.938014\n O 2.423050 1.066866 -1.269765\n H 1.043420 -0.633976 1.214590\n H 0.340008 -0.187351 -0.350057\n H 0.827372 1.073069 0.794811\n H 3.211384 0.423101 0.524887\n H 2.097261 -1.607905 -1.458617\n H 3.016461 -1.968819 -0.001828\n H 5.386010 0.208451 -2.445685\n H 4.105878 2.020557 -1.716238"
  },
  {
    "path": "test/qm7/4720.xyz",
    "content": "15\ncharge = 0\n C 1.145957 -0.054235 0.072037\n C 2.647978 0.022637 0.045268\n C 3.263208 1.202318 0.789027\n N 4.514911 0.607955 1.199850\n C 4.348488 -0.762286 1.339885\n N 5.064593 -1.633466 1.905127\n O 3.206196 -1.115169 0.708154\n H 0.716064 0.812466 -0.435990\n H 0.780298 -0.075405 1.100674\n H 0.799653 -0.954587 -0.437102\n H 3.012863 0.014424 -0.989625\n H 2.633099 1.499388 1.638963\n H 3.411013 2.066669 0.138803\n H 5.069619 1.066615 1.902564\n H 5.875360 -1.210424 2.343955"
  },
  {
    "path": "test/qm7/4721.xyz",
    "content": "14\ncharge = 0\n C 1.101959 0.079538 0.302296\n C 2.384868 0.080529 -0.023258\n C 3.229707 1.329107 -0.180669\n N 4.525195 0.806503 -0.533629\n C 4.622519 -0.545612 -0.620108\n O 5.619513 -1.167714 -0.901754\n C 3.251600 -1.113921 -0.297801\n H 0.561682 1.003068 0.481590\n H 0.543408 -0.843981 0.401888\n H 3.264655 1.905727 0.750781\n H 2.829400 1.984194 -0.962922\n H 5.329466 1.383629 -0.711539\n H 3.335976 -1.789410 0.557329\n H 2.903842 -1.711956 -1.144005"
  },
  {
    "path": "test/qm7/4722.xyz",
    "content": "14\ncharge = 0\n C 1.012970 0.051018 0.002730\n C 2.492439 0.052463 -0.102658\n C 3.308948 -0.998107 -0.204917\n N 4.648487 -0.601965 -0.283715\n C 4.772709 0.762995 -0.235371\n O 5.803919 1.388507 -0.282663\n C 3.345802 1.286993 -0.111690\n H 0.617365 -0.966374 -0.011822\n H 0.551363 0.603283 -0.822859\n H 0.676183 0.529694 0.928538\n H 3.057348 -2.049215 -0.231071\n H 5.439932 -1.215323 -0.365920\n H 3.132344 1.959088 -0.949224\n H 3.257081 1.885623 0.800733"
  },
  {
    "path": "test/qm7/4723.xyz",
    "content": "18\ncharge = 0\n C 0.920527 0.080037 0.143797\n C 2.428869 0.121908 0.000230\n C 2.819959 0.138751 -1.469490\n N 4.257328 0.127659 -1.676853\n C 3.101924 1.163718 0.913953\n O 3.655687 0.149859 1.753406\n C 3.172728 -0.889761 0.888294\n H 0.454258 0.951606 -0.325902\n H 0.629168 0.070093 1.196623\n H 0.505629 -0.815976 -0.327897\n H 2.308371 0.989927 -1.949237\n H 2.410925 -0.765079 -1.934866\n H 4.669004 1.021992 -1.443411\n H 4.477137 -0.055182 -2.646585\n H 2.418236 1.824756 1.458641\n H 3.884476 1.776831 0.449149\n H 2.540246 -1.604923 1.425115\n H 3.994438 -1.408139 0.386454"
  },
  {
    "path": "test/qm7/4724.xyz",
    "content": "16\ncharge = 0\n C 0.903190 -0.020594 -0.088911\n C 2.415337 -0.068984 -0.020925\n C 3.036862 1.084406 0.780922\n N 4.287405 0.521646 1.228310\n C 4.318058 -0.839170 1.248225\n O 5.217501 -1.522843 1.678452\n C 3.002677 -1.308579 0.650512\n H 0.554162 0.911761 -0.541178\n H 0.464937 -0.093084 0.910731\n H 0.508730 -0.845737 -0.686232\n H 2.821773 -0.012502 -1.036745\n H 2.390644 1.363599 1.625207\n H 3.191660 1.976086 0.168149\n H 5.001178 1.048380 1.703097\n H 2.371556 -1.655505 1.477198\n H 3.162320 -2.154850 -0.017103"
  },
  {
    "path": "test/qm7/4725.xyz",
    "content": "13\ncharge = 0\n C 1.109963 -0.004812 0.206802\n C 2.398464 0.063433 -0.115743\n C 3.252358 1.314693 -0.195744\n N 4.534245 0.785055 -0.583148\n C 4.537468 -0.570238 -0.734230\n O 5.457831 -1.284115 -1.049305\n N 3.243047 -0.975480 -0.447339\n H 0.559971 0.894344 0.447419\n H 0.578879 -0.947276 0.238368\n H 3.287686 1.824348 0.772622\n H 2.849750 2.014018 -0.935722\n H 5.365141 1.323435 -0.736395\n H 2.984498 -1.944375 -0.488584"
  },
  {
    "path": "test/qm7/4726.xyz",
    "content": "15\ncharge = 0\n C 1.020616 0.074615 0.120950\n C 2.531860 0.040108 0.100772\n C 3.197226 1.222417 0.815823\n N 4.447826 0.637134 1.241127\n C 4.318232 -0.727970 1.395440\n O 5.115758 -1.476916 1.908091\n N 3.097220 -1.067191 0.847965\n H 0.651260 0.965234 -0.393946\n H 0.651001 0.084524 1.148518\n H 0.600015 -0.797272 -0.385380\n H 2.882499 0.019206 -0.942121\n H 2.577178 1.543643 1.664552\n H 3.344586 2.073134 0.148133\n H 5.062883 1.110835 1.880440\n H 2.992651 -2.016311 0.530226"
  },
  {
    "path": "test/qm7/4727.xyz",
    "content": "13\ncharge = 0\n C 1.006550 -0.068751 0.061491\n C 2.484191 0.003303 0.066396\n C 3.318083 1.059879 0.069023\n N 4.617199 0.571260 0.073441\n C 4.630936 -0.805193 0.073651\n O 5.585967 -1.554381 0.076959\n N 3.288213 -1.128578 0.069230\n H 0.584141 0.936104 0.059954\n H 0.625574 -0.593272 0.943496\n H 0.631453 -0.593501 -0.822895\n H 3.093870 2.112677 0.068134\n H 5.463349 1.109126 0.076209\n H 2.976174 -2.082372 0.068331"
  },
  {
    "path": "test/qm7/4728.xyz",
    "content": "12\ncharge = 0\n C 1.000057 0.007934 0.092204\n C 2.466320 0.144972 0.096780\n C 3.296151 1.191586 0.097541\n N 4.585973 0.675341 0.102765\n C 4.546753 -0.689498 0.105199\n O 5.440201 -1.487100 0.109654\n O 3.211867 -1.012792 0.101415\n H 0.534762 0.993753 0.088853\n H 0.653999 -0.537277 0.974579\n H 0.659810 -0.540532 -0.790413\n H 3.086040 2.247120 0.094865\n H 5.448767 1.186183 0.104659"
  },
  {
    "path": "test/qm7/4729.xyz",
    "content": "14\ncharge = 0\n C 1.053849 -0.043046 0.193922\n C 2.554534 0.030031 0.121733\n C 3.189147 1.208698 0.862950\n N 4.411980 0.592506 1.308215\n C 4.270895 -0.768021 1.400094\n O 4.996815 -1.548784 1.942163\n O 3.135211 -1.121475 0.746106\n H 0.612678 0.837052 -0.280642\n H 0.720705 -0.083855 1.232993\n H 0.686398 -0.930205 -0.323420\n H 2.887475 0.032964 -0.922923\n H 2.555931 1.538958 1.697368\n H 3.366522 2.057459 0.199769\n H 5.038739 1.034308 1.957971"
  },
  {
    "path": "test/qm7/4730.xyz",
    "content": "14\ncharge = 0\n C 0.866061 0.042554 0.047724\n C 2.354282 0.033697 0.052341\n C 3.206589 1.112474 0.056918\n N 4.488170 0.659261 0.060093\n C 4.497011 -0.712367 0.057692\n C 3.184369 -1.115314 0.052886\n O 2.675922 -2.377491 0.049064\n H 0.482770 1.064532 0.048226\n H 0.459391 -0.470169 0.924020\n H 0.464864 -0.467255 -0.832784\n H 2.983030 2.167777 0.058095\n H 5.306205 1.237522 0.063659\n H 5.414936 -1.277922 0.059549\n H 3.398499 -3.009199 0.050109"
  },
  {
    "path": "test/qm7/4731.xyz",
    "content": "13\ncharge = 0\n C 1.056422 0.037950 -0.041295\n C 2.520212 0.196183 -0.036028\n C 3.336508 1.250852 -0.035401\n N 4.635045 0.750689 -0.029205\n C 4.602949 -0.623942 -0.026059\n N 5.496429 -1.518646 -0.020481\n O 3.276993 -0.955177 -0.030378\n H 0.576148 1.016494 -0.045428\n H 0.718000 -0.512581 0.840962\n H 0.724792 -0.516699 -0.923552\n H 3.114773 2.304068 -0.038763\n H 5.479812 1.288142 -0.027207\n H 6.426118 -1.115422 -0.017854"
  },
  {
    "path": "test/qm7/4732.xyz",
    "content": "14\ncharge = 0\n C 0.967024 0.135074 0.021207\n C 2.455764 0.092942 0.027285\n C 3.298532 1.168136 0.030437\n N 4.596070 0.691962 0.035848\n C 4.568795 -0.668095 0.036098\n O 5.684437 -1.431094 0.040826\n C 3.266557 -1.082049 0.030907\n H 0.603922 1.164611 0.019475\n H 0.548212 -0.364545 0.899715\n H 0.555386 -0.364977 -0.860441\n H 3.094463 2.226491 0.029327\n H 5.418935 1.265975 0.039019\n H 6.470760 -0.880839 0.044059\n H 2.935642 -2.108393 0.029838"
  },
  {
    "path": "test/qm7/4733.xyz",
    "content": "13\ncharge = 0\n C 1.001043 -0.014060 -0.095516\n C 2.478684 0.057996 -0.090596\n C 3.312575 1.114573 -0.087967\n N 4.611691 0.625955 -0.083548\n C 4.625430 -0.750498 -0.083316\n O 5.580461 -1.499685 -0.080010\n N 3.282706 -1.073884 -0.087747\n H 0.578632 0.990793 -0.097065\n H 0.620061 -0.538574 0.786492\n H 0.625955 -0.538820 -0.979899\n H 3.088361 2.167371 -0.088865\n H 5.457841 1.163822 -0.080791\n H 2.970669 -2.027678 -0.088652"
  },
  {
    "path": "test/qm7/4734.xyz",
    "content": "13\ncharge = 0\n C 0.960611 -0.081794 0.061104\n C 2.438252 -0.009741 0.066025\n C 3.272145 1.046834 0.068658\n N 4.571260 0.558213 0.073073\n C 4.584996 -0.818240 0.073306\n O 5.540025 -1.567430 0.076612\n N 3.242272 -1.141623 0.068876\n H 0.538202 0.923060 0.059554\n H 0.579627 -0.606308 0.943110\n H 0.585523 -0.606553 -0.823281\n H 3.047934 2.099632 0.067761\n H 5.417411 1.096078 0.075831\n H 2.930232 -2.095417 0.067971"
  },
  {
    "path": "test/qm7/4735.xyz",
    "content": "12\ncharge = 0\n C 0.995153 -0.031564 -0.101101\n C 2.461420 0.105434 -0.096558\n C 3.291279 1.152026 -0.095790\n N 4.581088 0.635746 -0.090615\n C 4.541830 -0.729092 -0.088214\n O 5.435257 -1.526719 -0.083806\n O 3.206935 -1.052350 -0.091973\n H 0.529884 0.954267 -0.104414\n H 0.649103 -0.576788 0.781269\n H 0.654869 -0.579999 -0.983723\n H 3.081197 2.207565 -0.098434\n H 5.443895 1.146564 -0.088730"
  },
  {
    "path": "test/qm7/4736.xyz",
    "content": "13\ncharge = 0\n C 0.927156 0.089935 -0.090348\n C 2.410669 0.096394 -0.078473\n C 3.267988 1.151336 -0.074754\n N 4.548269 0.717154 -0.063173\n N 4.523109 -0.645845 -0.059284\n C 3.216960 -1.115087 -0.068386\n O 2.904436 -2.294167 -0.067374\n H 0.523650 1.104089 -0.096982\n H 0.531187 -0.432182 0.784916\n H 0.545282 -0.438056 -0.968342\n H 3.063121 2.211697 -0.079573\n H 5.402873 1.235948 -0.057803\n H 5.363008 -1.194815 -0.050914"
  },
  {
    "path": "test/qm7/4737.xyz",
    "content": "13\ncharge = 0\n C 0.992517 0.101261 0.050148\n C 2.474598 0.118525 0.052964\n C 3.335382 1.161270 0.054035\n N 4.605591 0.717855 0.056389\n O 4.623552 -0.657430 0.057635\n C 3.289331 -1.073135 0.055188\n N 2.938793 -2.289780 0.055149\n H 0.583422 1.112857 0.048165\n H 0.608194 -0.427244 0.926743\n H 0.611617 -0.429315 -0.826684\n H 3.138940 2.223820 0.053254\n H 5.498449 1.167131 0.059545\n H 3.736224 -2.918916 0.057079"
  },
  {
    "path": "test/qm7/4738.xyz",
    "content": "12\ncharge = 0\n C 0.879013 -0.023224 0.056556\n C 2.363122 0.002064 0.061571\n C 3.219431 1.055439 0.063785\n N 4.484861 0.619646 0.068443\n O 4.524130 -0.740474 0.069510\n C 3.181165 -1.183357 0.065097\n O 2.940959 -2.357709 0.065108\n H 0.466384 0.986784 0.054338\n H 0.492600 -0.549037 0.933489\n H 0.498585 -0.550451 -0.822141\n H 3.016818 2.117191 0.062418\n H 5.369830 1.086728 0.071426"
  },
  {
    "path": "test/qm7/4739.xyz",
    "content": "11\ncharge = 0\n C 1.104062 -0.010324 -0.098347\n C 2.416579 -0.059491 0.112750\n C 3.324599 -1.176671 0.283041\n N 4.535785 -0.781824 0.467686\n N 4.537358 0.583127 0.437433\n C 3.303073 1.145990 0.227787\n O 3.032423 2.320341 0.158131\n H 0.500521 -0.907469 -0.174854\n H 0.611527 0.951006 -0.198573\n H 3.089403 -2.231840 0.268985\n H 5.402171 1.078056 0.564470"
  },
  {
    "path": "test/qm7/4740.xyz",
    "content": "13\ncharge = 0\n C 1.204834 0.022383 0.335765\n C 2.455697 0.133365 -0.081158\n C 3.317487 1.337945 -0.309173\n N 4.700677 0.824109 -0.348920\n N 4.554034 -0.552688 -0.616173\n C 3.285540 -1.040150 -0.498415\n O 2.929732 -2.174046 -0.722119\n H 0.607866 0.881190 0.621025\n H 0.748740 -0.960272 0.389719\n H 3.224324 2.111683 0.453438\n H 3.083665 1.787808 -1.280916\n H 5.083158 0.895696 0.590094\n H 5.254867 -1.003534 -1.180167"
  },
  {
    "path": "test/qm7/4741.xyz",
    "content": "13\ncharge = 0\n C 0.926217 0.076793 -0.162839\n C 2.442983 0.030434 -0.036512\n C 3.126872 -1.137658 -0.665171\n N 4.016477 -0.806708 -1.520521\n N 4.043968 0.562837 -1.573813\n C 3.131948 1.182619 -0.763537\n O 2.932774 2.368133 -0.667454\n H 0.461150 -0.721854 0.417613\n H 0.618096 -0.031067 -1.204476\n H 0.559449 1.036394 0.204174\n H 2.720919 0.102355 1.022875\n H 2.937362 -2.184031 -0.461349\n H 4.655885 1.017342 -2.229011"
  },
  {
    "path": "test/qm7/4742.xyz",
    "content": "15\ncharge = 0\n C 1.037401 -0.060934 0.245269\n C 2.490713 -0.049183 -0.169054\n C 3.420990 0.998540 0.480742\n N 4.173990 -0.123498 1.036889\n N 5.282944 -0.200860 1.838604\n C 3.381792 -1.109027 0.506847\n O 3.392122 -2.303874 0.571642\n H 0.491441 0.778751 -0.191080\n H 0.939120 -0.003440 1.332564\n H 0.558489 -0.985489 -0.082970\n H 2.597421 -0.085960 -1.255636\n H 2.941323 1.627873 1.237827\n H 3.995468 1.622331 -0.210968\n H 5.122887 0.248749 2.732121\n H 6.091989 0.208130 1.386703"
  },
  {
    "path": "test/qm7/4743.xyz",
    "content": "15\ncharge = 0\n C 1.074310 0.032622 0.019035\n C 2.585890 0.030715 0.071983\n C 3.242154 1.150676 0.860197\n N 4.542273 0.581813 1.254024\n N 4.211096 -0.785101 1.513228\n C 3.177210 -1.208712 0.725885\n O 2.837151 -2.357471 0.568335\n H 0.698205 0.885143 -0.550572\n H 0.649048 0.079031 1.024715\n H 0.717534 -0.883683 -0.453467\n H 2.992196 0.019734 -0.948425\n H 2.619280 1.384051 1.735838\n H 3.401444 2.064414 0.287430\n H 4.810025 0.983519 2.146762\n H 4.999392 -1.405752 1.623032"
  },
  {
    "path": "test/qm7/4744.xyz",
    "content": "13\ncharge = 0\n C 0.861095 -0.111933 -0.078337\n C 2.184749 -0.039667 -0.074500\n C 2.923460 1.278105 -0.086078\n N 4.348045 1.101860 -0.078215\n N 4.971080 -0.083216 -0.063715\n C 4.269326 -1.132672 -0.055444\n O 2.904783 -1.192699 -0.059792\n H 0.269788 0.793388 -0.090015\n H 0.355488 -1.067837 -0.069950\n H 2.596179 1.854660 0.788891\n H 2.603394 1.835142 -0.976248\n H 4.957992 1.894556 -0.084577\n H 4.724121 -2.111197 -0.043601"
  },
  {
    "path": "test/qm7/4745.xyz",
    "content": "15\ncharge = 0\n C 0.919261 0.041400 0.316968\n C 2.372130 0.081394 -0.080337\n C 2.765770 1.336612 -0.833810\n N 4.146221 1.188968 -1.232373\n N 4.396599 0.058197 -1.985207\n C 3.651907 -0.944684 -1.777096\n O 2.621378 -1.057704 -0.911291\n H 0.694662 0.851289 1.014599\n H 0.686539 -0.906737 0.803955\n H 0.275828 0.144924 -0.559564\n H 3.012611 -0.007740 0.804047\n H 2.665055 2.210367 -0.185877\n H 2.086983 1.457399 -1.693456\n H 4.509939 1.985922 -1.732360\n H 3.825116 -1.860219 -2.329309"
  },
  {
    "path": "test/qm7/4746.xyz",
    "content": "13\ncharge = 0\n C 1.013556 -0.061374 -0.073377\n C 2.496202 0.078767 -0.018255\n C 3.234838 1.250926 -0.099611\n N 4.514174 0.869942 -0.004394\n O 5.582573 1.711887 -0.037968\n N 4.702497 -0.416317 0.130345\n C 3.465008 -0.922781 0.123887\n H 0.531467 0.913094 -0.165175\n H 0.621948 -0.539226 0.828165\n H 0.698500 -0.666603 -0.927324\n H 2.956576 2.285470 -0.213302\n H 6.330260 1.104090 0.057633\n H 3.327224 -1.988984 0.222474"
  },
  {
    "path": "test/qm7/4747.xyz",
    "content": "14\ncharge = 0\n C 0.984865 -0.224596 -0.000777\n C 2.449701 -0.025112 -0.005147\n C 3.247604 1.075591 -0.002016\n C 2.873602 2.515103 0.007335\n C 4.551134 0.511952 -0.009976\n N 4.533218 -0.788227 -0.017128\n O 3.205642 -1.134557 -0.014097\n H 0.470469 0.735800 0.006123\n H 0.671514 -0.790973 0.879808\n H 0.665013 -0.781785 -0.884875\n H 1.790246 2.643563 0.012351\n H 3.262982 3.034836 -0.872150\n H 3.269990 3.025202 0.889324\n H 5.504530 1.022793 -0.010685"
  },
  {
    "path": "test/qm7/4748.xyz",
    "content": "12\ncharge = 0\n C 0.913492 0.050252 -0.039566\n C 2.400371 0.097674 -0.038844\n C 3.226172 1.180687 -0.036751\n O 3.023426 2.494981 -0.034736\n O 4.502405 0.828017 -0.036760\n N 4.576266 -0.558539 -0.038949\n C 3.339305 -0.963692 -0.040131\n H 0.478315 1.053846 -0.038165\n H 0.522940 -0.465303 0.841615\n H 0.523709 -0.462505 -0.922718\n H 2.076586 2.665425 -0.034878\n H 3.143824 -2.027852 -0.041918"
  },
  {
    "path": "test/qm7/4749.xyz",
    "content": "10\ncharge = 0\n C 0.915463 -0.010304 -0.084948\n C 2.239328 -0.067453 0.029208\n C 3.151628 -1.174614 0.171289\n N 4.369728 -0.791133 0.249585\n O 4.410612 0.605347 0.169947\n C 3.143746 1.110063 0.035316\n O 2.915352 2.275734 -0.053791\n H 0.299796 -0.901998 -0.083522\n H 0.426293 0.952651 -0.182895\n H 2.926453 -2.232015 0.215211"
  },
  {
    "path": "test/qm7/4750.xyz",
    "content": "12\ncharge = 0\n C 0.947399 -0.068286 0.022706\n C 2.470811 -0.095316 0.073426\n C 3.132826 -1.255369 -0.570435\n N 3.951347 -0.941924 -1.490003\n O 3.972924 0.456995 -1.614022\n C 3.104392 1.024648 -0.725077\n O 2.929229 2.199597 -0.662150\n H 0.525429 -0.859484 0.644120\n H 0.587813 -0.201042 -0.998987\n H 0.589633 0.894199 0.390221\n H 2.802034 0.006766 1.113870\n H 2.988763 -2.304184 -0.339670"
  },
  {
    "path": "test/qm7/4751.xyz",
    "content": "14\ncharge = 0\n C 0.997509 -0.018246 0.264746\n C 2.484836 0.089887 0.016171\n C 3.252641 1.218098 0.743735\n N 4.093515 0.165917 1.296210\n O 4.868489 0.249282 2.421966\n C 3.344147 -0.889725 0.841408\n O 3.362645 -2.067429 1.047541\n H 0.453001 0.780019 -0.244592\n H 0.771076 0.040322 1.332211\n H 0.623229 -0.975775 -0.102147\n H 2.720808 0.037184 -1.048463\n H 2.652884 1.734222 1.499012\n H 3.787564 1.940883 0.124011\n H 5.781346 0.175852 2.118881"
  },
  {
    "path": "test/qm7/4752.xyz",
    "content": "13\ncharge = 0\n C 0.893822 0.024897 0.014671\n C 2.375536 0.128355 -0.019344\n C 3.149314 1.251130 -0.146509\n N 4.436255 0.787517 -0.114029\n O 5.558075 1.547275 -0.283586\n C 4.408876 -0.555330 0.009792\n N 3.173612 -0.982278 0.076310\n H 0.428209 1.006896 -0.080014\n H 0.557726 -0.426783 0.951242\n H 0.531712 -0.607799 -0.799320\n H 2.925639 2.298086 -0.263642\n H 5.800186 1.859753 0.597554\n H 5.310228 -1.148508 0.039976"
  },
  {
    "path": "test/qm7/4753.xyz",
    "content": "15\ncharge = 0\n C 1.066457 0.074513 -0.302241\n C 2.469761 -0.011193 0.253505\n C 2.841789 -1.370149 0.867813\n N 3.771092 -0.952984 1.914467\n O 3.770591 -1.793697 3.039113\n C 3.387862 0.355005 2.210866\n N 2.695667 0.956248 1.337827\n H 0.923604 -0.638471 -1.118397\n H 0.873044 1.078259 -0.684050\n H 0.331809 -0.140530 0.477299\n H 3.186719 0.228890 -0.542925\n H 3.309080 -2.060605 0.165297\n H 1.969461 -1.852161 1.328367\n H 4.642789 -2.199455 3.028874\n H 3.738385 0.794431 3.139084"
  },
  {
    "path": "test/qm7/4754.xyz",
    "content": "16\ncharge = 0\n C 1.024110 0.147957 -0.264705\n C 2.429504 -0.269457 0.062503\n C 3.232704 -0.991152 -0.922935\n O 3.447684 0.393110 -0.682250\n C 2.728299 -0.415684 1.522355\n C 4.104557 -0.315125 2.029833\n N 3.144534 0.759201 2.284059\n H 0.901156 0.275811 -1.340748\n H 0.781875 1.092741 0.228433\n H 0.310818 -0.603572 0.083057\n H 2.804303 -1.227993 -1.894263\n H 4.029891 -1.648182 -0.584177\n H 2.023422 -1.050115 2.054394\n H 4.889192 -0.128136 1.304363\n H 4.397878 -0.886903 2.903345\n H 3.333863 1.518188 1.634837"
  },
  {
    "path": "test/qm7/4755.xyz",
    "content": "18\ncharge = 0\n C 0.821093 0.115724 0.216851\n C 2.320965 -0.013150 0.118378\n C 3.193094 1.000766 0.868147\n O 3.923479 -0.042959 1.529476\n C 3.030783 -1.040650 1.010063\n C 3.764698 -2.182738 0.352299\n N 2.802236 -3.129522 -0.189569\n H 0.461176 0.990221 -0.332370\n H 0.503439 0.222512 1.258157\n H 0.329114 -0.766400 -0.199552\n H 2.626481 -0.131246 -0.924197\n H 2.639300 1.620190 1.584984\n H 3.847891 1.642339 0.271140\n H 2.376916 -1.429480 1.807347\n H 4.469935 -2.609970 1.081935\n H 4.362971 -1.780715 -0.470805\n H 2.335327 -3.629794 0.557232\n H 3.263623 -3.822407 -0.763717"
  },
  {
    "path": "test/qm7/4756.xyz",
    "content": "18\ncharge = 0\n C 1.647170 1.257819 0.750495\n C 2.805766 0.329835 0.525695\n C 2.502268 -1.125007 0.753119\n O 4.060378 0.758910 1.071173\n C 3.933006 0.683733 -0.340251\n C 4.078634 1.960562 -1.116327\n N 3.666194 1.744837 -2.496146\n H 0.851456 1.055492 0.029289\n H 1.939131 2.302957 0.662108\n H 1.240241 1.106788 1.754128\n H 1.714271 -1.464842 0.076080\n H 2.158385 -1.285893 1.778653\n H 3.390901 -1.736357 0.590107\n H 4.477749 -0.155232 -0.782949\n H 5.119222 2.305200 -1.004486\n H 3.445666 2.734429 -0.679590\n H 4.294017 1.095972 -2.956051\n H 3.711854 2.610697 -3.017637"
  },
  {
    "path": "test/qm7/4757.xyz",
    "content": "14\ncharge = 0\n C 0.922506 -0.091737 0.121785\n C 2.432645 -0.091802 -0.055074\n C 3.176342 0.933111 0.832656\n O 3.585462 -0.092156 1.739744\n C 3.176213 -1.117084 0.832340\n C 2.804488 -0.091632 -1.457896\n N 3.100544 -0.091440 -2.569543\n H 0.682810 -0.091886 1.186897\n H 0.476902 -0.976370 -0.336944\n H 0.477004 0.793089 -0.336674\n H 2.542903 1.685771 1.309731\n H 4.028636 1.414681 0.343247\n H 2.542690 -1.869834 1.309167\n H 4.028443 -1.598602 0.342764"
  },
  {
    "path": "test/qm7/4758.xyz",
    "content": "18\ncharge = 0\n C 0.908946 0.327147 -0.106575\n C 2.406223 0.215875 -0.114311\n C 3.101273 -0.735317 -1.032133\n O 2.303701 -1.519152 -1.862755\n C 3.211848 0.742079 -1.271319\n C 4.506547 1.464606 -1.040819\n N 4.274006 2.815429 -0.545794\n H 0.463060 -0.403214 0.573726\n H 0.497363 0.143399 -1.099722\n H 0.599893 1.323892 0.218221\n H 2.878795 0.341922 0.855413\n H 3.984682 -1.242617 -0.645825\n H 2.751134 -1.614264 -2.707388\n H 2.615874 1.100805 -2.108467\n H 5.105765 1.431189 -1.965801\n H 5.080437 0.925592 -0.279206\n H 3.730212 3.345279 -1.216659\n H 5.151151 3.307149 -0.426166"
  },
  {
    "path": "test/qm7/4759.xyz",
    "content": "18\ncharge = 0\n C 0.534856 -0.019015 -0.588665\n C 1.854318 0.542660 -0.141147\n C 3.138224 -0.176354 -0.415542\n O 3.041673 -1.373269 -1.121377\n C 2.858555 1.138751 -1.100665\n C 2.574590 1.152941 -2.579313\n N 3.591856 2.251385 -0.556815\n H 0.089743 -0.620290 0.207968\n H 0.641820 -0.666582 -1.458499\n H -0.171300 0.778169 -0.836634\n H 1.832952 1.049640 0.818045\n H 3.894474 -0.155504 0.365727\n H 3.844624 -1.486676 -1.636456\n H 2.107761 0.228443 -2.919722\n H 3.505030 1.284568 -3.142446\n H 1.912712 1.984798 -2.839635\n H 4.453674 2.400501 -1.070112\n H 3.049627 3.105435 -0.627132"
  },
  {
    "path": "test/qm7/4760.xyz",
    "content": "14\ncharge = 0\n C 0.895963 0.131894 0.022644\n C 2.390623 0.033628 -0.064870\n C 3.054033 -0.705960 -1.164071\n O 2.239696 -1.314112 -2.100361\n C 3.124851 0.813460 -1.145426\n C 4.360878 1.464873 -0.856383\n N 5.367368 1.970819 -0.615128\n H 0.490640 -0.719761 0.573762\n H 0.441683 0.131076 -0.968326\n H 0.599187 1.044818 0.543126\n H 2.912747 -0.006923 0.885069\n H 3.977822 -1.228764 -0.928557\n H 2.721777 -1.386430 -2.928943\n H 2.494550 1.312762 -1.873056"
  },
  {
    "path": "test/qm7/4761.xyz",
    "content": "14\ncharge = 0\n C 0.937034 0.057835 -0.013819\n C 2.442703 0.011803 -0.069773\n C 3.244687 1.016562 0.767085\n O 3.973960 -0.038107 1.422270\n C 3.158347 -1.036457 0.811063\n C 3.923919 -2.068925 0.121180\n N 4.501724 -2.885174 -0.445998\n H 0.557965 0.942649 -0.530887\n H 0.580816 0.094354 1.019175\n H 0.497203 -0.819180 -0.494769\n H 2.795872 -0.034323 -1.100629\n H 2.644753 1.589263 1.482643\n H 3.911199 1.690582 0.224414\n H 2.497527 -1.524091 1.539456"
  },
  {
    "path": "test/qm7/4762.xyz",
    "content": "14\ncharge = 0\n C 0.928541 0.131061 0.003847\n C 2.414929 0.107267 -0.019363\n C 3.274296 1.154109 -0.070946\n O 4.554972 0.742073 -0.061362\n C 4.529923 -0.617796 -0.012381\n C 3.246719 -1.062099 0.019716\n N 2.768500 -2.363587 0.158973\n H 0.552734 1.155104 0.017402\n H 0.538416 -0.383132 0.887123\n H 0.500078 -0.362740 -0.874996\n H 3.114880 2.219784 -0.113497\n H 5.485234 -1.114738 0.008477\n H 3.459939 -3.071267 -0.036475\n H 1.933428 -2.538730 -0.380325"
  },
  {
    "path": "test/qm7/4763.xyz",
    "content": "18\ncharge = 0\n C 1.058873 0.108540 -0.289928\n C 2.544934 0.115306 -0.006505\n C 2.999527 1.149853 1.006918\n O 4.243226 0.694257 1.517665\n C 4.408632 -0.679768 1.216772\n C 3.089449 -1.169142 0.632772\n N 3.267283 -2.338752 -0.196626\n H 0.725992 1.052315 -0.729086\n H 0.487800 -0.051538 0.629739\n H 0.794074 -0.686787 -0.992452\n H 3.098275 0.274513 -0.942360\n H 2.267011 1.233668 1.824248\n H 3.141060 2.146282 0.579050\n H 4.696155 -1.222240 2.121223\n H 5.213403 -0.804982 0.477777\n H 2.417623 -1.448641 1.454398\n H 3.813751 -2.113755 -1.020445\n H 2.377843 -2.704509 -0.511152"
  },
  {
    "path": "test/qm7/4764.xyz",
    "content": "16\ncharge = 0\n C 1.077739 -0.053415 0.210718\n C 2.533529 -0.007228 -0.074371\n C 3.338669 -0.998922 -0.444938\n O 4.638384 -0.661626 -0.662586\n C 4.766989 0.688897 -0.201213\n C 3.343381 1.267651 -0.104647\n N 2.885714 2.123710 -1.189540\n H 0.673138 -1.055541 0.056075\n H 0.534505 0.642082 -0.434997\n H 0.863861 0.238679 1.244653\n H 3.107835 -2.043194 -0.611830\n H 5.405347 1.234041 -0.899143\n H 5.247522 0.660461 0.782871\n H 3.235274 1.843142 0.820866\n H 2.995974 1.652479 -2.080004\n H 3.415339 2.986203 -1.225303"
  },
  {
    "path": "test/qm7/4765.xyz",
    "content": "18\ncharge = 0\n C 1.053939 0.059354 0.183625\n C 2.540720 -0.058562 -0.041911\n C 2.899687 -0.030330 -1.511250\n O 3.261585 0.973529 0.676892\n C 4.156323 0.016866 1.254267\n C 3.284070 -1.147061 0.794988\n N 3.951736 -2.279601 0.225284\n H 0.670114 0.988292 -0.246221\n H 0.827666 0.058808 1.251753\n H 0.526332 -0.775716 -0.286348\n H 2.526265 0.890677 -1.964754\n H 2.457675 -0.877223 -2.043211\n H 3.982027 -0.055694 -1.659287\n H 4.287376 0.162986 2.329597\n H 5.142092 0.030564 0.769815\n H 2.634722 -1.500965 1.599532\n H 4.491404 -2.028183 -0.593099\n H 3.303758 -3.010162 -0.037292"
  },
  {
    "path": "test/qm7/4766.xyz",
    "content": "18\ncharge = 0\n C 0.851789 -0.093145 -0.170785\n C 2.344594 -0.051710 0.019457\n C 2.751257 0.023029 1.477873\n O 4.090385 -0.332643 1.760469\n C 3.206933 -0.811216 -0.957191\n C 3.171811 0.680644 -1.010190\n N 4.355209 1.430386 -0.707502\n H 0.418753 -1.009641 0.243845\n H 0.589899 -0.052159 -1.230463\n H 0.365615 0.756234 0.320867\n H 2.060508 -0.593601 2.069756\n H 2.641505 1.052544 1.834711\n H 4.180181 -1.279860 1.629746\n H 2.718622 -1.379935 -1.739998\n H 4.131309 -1.250822 -0.598859\n H 2.611388 1.109810 -1.836277\n H 4.859805 0.992176 0.054833\n H 4.110726 2.364420 -0.399804"
  },
  {
    "path": "test/qm7/4767.xyz",
    "content": "14\ncharge = 0\n C 1.079646 0.032649 0.045829\n C 2.553066 0.136541 0.049659\n N 3.281798 1.201679 0.055170\n C 4.592266 0.749712 0.056850\n C 5.744611 1.690487 0.063204\n C 4.568508 -0.600504 0.051682\n O 3.266492 -1.005698 0.047134\n H 0.655922 1.034612 0.048117\n H 0.723329 -0.509072 0.925379\n H 0.727522 -0.503292 -0.838932\n H 5.371552 2.714240 0.065689\n H 6.377560 1.560862 -0.817624\n H 6.372765 1.554846 0.946559\n H 5.315984 -1.375264 0.050573"
  },
  {
    "path": "test/qm7/4768.xyz",
    "content": "18\ncharge = 0\n C 1.041116 -0.006950 0.149388\n C 2.557279 -0.002735 -0.025945\n C 3.086442 -1.368948 -0.439036\n O 2.715597 -1.699882 -1.758947\n C 3.230915 -0.755192 -2.672207\n C 2.712569 0.633248 -2.366067\n N 3.059788 0.966952 -0.995640\n H 0.748218 -0.676857 0.962296\n H 0.533614 -0.344535 -0.756008\n H 0.676721 0.994126 0.396371\n H 3.019220 0.240375 0.938325\n H 2.680565 -2.151859 0.205012\n H 4.182720 -1.370002 -0.350292\n H 2.921274 -1.077244 -3.668364\n H 4.330576 -0.754412 -2.624938\n H 1.629421 0.658461 -2.567067\n H 3.188443 1.354585 -3.036990\n H 2.735541 1.896381 -0.762012"
  },
  {
    "path": "test/qm7/4769.xyz",
    "content": "18\ncharge = 0\n C 1.166064 -0.055589 0.364923\n C 2.606541 0.196363 -0.027515\n C 2.767037 0.260751 -1.539290\n O 4.117669 0.294579 -1.909416\n C 3.287571 1.325092 0.779686\n C 3.945177 0.215363 1.610580\n N 3.584748 -0.754949 0.561973\n H 0.514152 0.731201 -0.025786\n H 1.048955 -0.077241 1.451493\n H 0.814249 -1.010457 -0.037353\n H 2.284564 1.163952 -1.926988\n H 2.256036 -0.606940 -1.988565\n H 4.548179 -0.311312 -1.285408\n H 2.625314 2.014786 1.302210\n H 4.004066 1.880913 0.175456\n H 3.437313 0.044863 2.566510\n H 5.018944 0.296155 1.795944\n H 3.200191 -1.635619 0.881936"
  },
  {
    "path": "test/qm7/4770.xyz",
    "content": "18\ncharge = 0\n C 0.947245 -0.099911 -0.114705\n C 2.445612 -0.001582 -0.009415\n C 3.105319 1.063499 0.900594\n O 2.334254 1.486521 1.990578\n C 4.124161 -0.039999 1.224012\n N 3.128968 -1.025861 0.795802\n C 3.579025 -2.228360 0.154301\n H 0.547043 0.729315 -0.703079\n H 0.479565 -0.074940 0.870981\n H 0.654951 -1.031502 -0.606320\n H 2.894238 0.068437 -1.016801\n H 3.477131 1.963475 0.413434\n H 2.040089 0.699544 2.460594\n H 4.461432 -0.123690 2.261467\n H 5.001041 0.005260 0.557801\n H 4.131743 -2.847780 0.865197\n H 4.237111 -2.026726 -0.710454\n H 2.723171 -2.810480 -0.195987"
  },
  {
    "path": "test/qm7/4771.xyz",
    "content": "14\ncharge = 0\n C 0.861179 0.148449 -0.012173\n C 2.345711 0.058523 -0.006374\n C 3.224177 1.082914 -0.004190\n O 4.514145 0.604274 0.001264\n C 4.430542 -0.735743 0.002513\n N 5.620970 -1.392613 0.007707\n C 3.131677 -1.143482 -0.001927\n H 0.529648 1.188100 -0.014620\n H 0.431110 -0.339903 0.867030\n H 0.437862 -0.341894 -0.893542\n H 3.121913 2.154403 -0.005826\n H 6.476737 -0.874019 0.011137\n H 5.649357 -2.391256 0.009690\n H 2.773293 -2.160563 -0.002099"
  },
  {
    "path": "test/qm7/4772.xyz",
    "content": "18\ncharge = 0\n C 0.917412 0.041021 0.119166\n C 2.423148 0.109411 0.042389\n C 2.892755 0.097464 -1.406995\n O 4.287971 0.149696 -1.571159\n C 3.141178 1.209434 0.858291\n N 4.179365 0.218912 1.190431\n C 3.238966 -0.878967 0.907726\n H 0.458800 0.889556 -0.396758\n H 0.572032 0.052381 1.155518\n H 0.541336 -0.872657 -0.350129\n H 2.435797 0.953392 -1.924943\n H 2.509025 -0.814227 -1.887428\n H 4.689821 0.196053 -0.685950\n H 2.542039 1.533816 1.718878\n H 3.502514 2.087965 0.315845\n H 4.572781 0.259365 2.121342\n H 2.670784 -1.216581 1.784024\n H 3.682166 -1.744225 0.406340"
  },
  {
    "path": "test/qm7/4773.xyz",
    "content": "13\ncharge = 0\n C 0.992107 -0.036064 0.092992\n C 2.473229 -0.014069 0.093334\n C 3.311780 1.037698 0.090794\n O 4.605686 0.548160 0.092455\n C 4.443098 -0.782457 0.095874\n N 5.564378 -1.532747 0.098100\n N 3.216465 -1.189907 0.096571\n H 0.584349 0.975477 0.090352\n H 0.614626 -0.561288 0.974052\n H 0.615096 -0.565684 -0.785637\n H 3.201705 2.107429 0.087963\n H 6.466972 -1.101629 0.097563\n H 5.476629 -2.529419 0.100897"
  },
  {
    "path": "test/qm7/4774.xyz",
    "content": "13\ncharge = 0\n C 1.044271 -0.118913 0.289547\n C 2.349879 -0.073384 0.041344\n C 3.254461 1.132480 0.073408\n O 4.548657 0.638821 -0.266319\n C 4.493261 -0.698634 -0.487827\n N 5.445946 -1.456647 -0.806463\n N 3.193972 -1.101647 -0.302884\n H 0.509192 0.783151 0.551235\n H 0.484516 -1.043537 0.238712\n H 3.296388 1.590059 1.064751\n H 2.958546 1.889280 -0.657060\n H 6.311672 -0.934252 -0.885572\n H 2.931630 -2.063588 -0.418590"
  },
  {
    "path": "test/qm7/4775.xyz",
    "content": "15\ncharge = 0\n C 1.004868 -0.040325 -0.323971\n C 2.443143 0.138332 0.147690\n C 3.093408 1.378569 -0.441124\n O 3.277765 1.232063 -1.844736\n C 3.597507 -0.019861 -2.243405\n N 3.621726 -1.076399 -1.547072\n N 3.325433 -0.962344 -0.203493\n H 0.390706 0.818059 -0.039839\n H 0.563029 -0.932951 0.124925\n H 0.956798 -0.147915 -1.409141\n H 2.460895 0.236687 1.238434\n H 4.065201 1.548685 0.030629\n H 2.470552 2.263492 -0.304847\n H 3.850008 -0.066193 -3.295550\n H 3.000072 -1.860010 0.123699"
  },
  {
    "path": "test/qm7/4776.xyz",
    "content": "15\ncharge = 0\n C 1.019433 0.079258 0.031520\n C 2.528249 0.047437 0.122728\n C 3.129840 1.182019 0.946084\n O 4.322249 0.634508 1.500969\n C 4.231739 -0.724195 1.483724\n N 5.086345 -1.531643 1.938216\n N 3.041207 -1.070261 0.887505\n H 0.684792 0.985742 -0.479184\n H 0.575864 0.052098 1.029057\n H 0.642100 -0.775397 -0.534268\n H 2.956993 0.064740 -0.891216\n H 2.454389 1.472948 1.758593\n H 3.389871 2.060494 0.355746\n H 5.856608 -1.031201 2.368740\n H 2.996232 -2.005825 0.518867"
  },
  {
    "path": "test/qm7/4777.xyz",
    "content": "13\ncharge = 0\n C 0.990684 0.059371 -0.078044\n C 2.467609 0.116208 -0.072533\n C 3.312823 1.149123 -0.070274\n O 4.616431 0.695024 -0.064940\n C 4.591044 -0.674061 -0.063853\n N 5.575956 -1.465498 -0.059432\n N 3.264926 -1.020090 -0.068555\n H 0.576588 1.067199 -0.080427\n H 0.610066 -0.463577 0.804458\n H 0.616721 -0.465021 -0.962532\n H 3.163114 2.213952 -0.071778\n H 6.452227 -0.956633 -0.056550\n H 2.961823 -1.975797 -0.068843"
  },
  {
    "path": "test/qm7/4778.xyz",
    "content": "14\ncharge = 0\n C 0.788940 0.067409 0.055017\n C 2.297675 0.038083 0.004669\n C 2.962815 0.004435 1.359704\n O 2.730210 -1.097626 -0.770858\n C 3.374839 -0.569908 -1.819914\n N 3.448072 0.691586 -1.881083\n O 2.781063 1.163243 -0.746433\n H 0.407429 -0.810148 0.579923\n H 0.385494 0.083929 -0.957970\n H 0.456564 0.964246 0.579973\n H 2.641600 -0.874846 1.920836\n H 2.694088 0.899449 1.922825\n H 4.046298 -0.022162 1.239126\n H 3.796603 -1.238501 -2.555204"
  },
  {
    "path": "test/qm7/4779.xyz",
    "content": "14\ncharge = 0\n C 1.103242 -0.247594 -0.288122\n C 2.518640 0.004510 0.192855\n C 3.152023 1.235827 -0.417332\n O 3.323851 1.033815 -1.815709\n C 3.705813 -0.213601 -2.127866\n N 3.765235 -1.245440 -1.390172\n O 3.366080 -1.109717 -0.068306\n H 0.449879 0.576731 0.007963\n H 0.721545 -1.169146 0.152501\n H 1.060383 -0.342985 -1.374253\n H 2.531522 0.099863 1.282328\n H 4.129089 1.420691 0.038658\n H 2.527319 2.122197 -0.304384\n H 3.996379 -0.326850 -3.165570"
  },
  {
    "path": "test/qm7/4780.xyz",
    "content": "12\ncharge = 0\n C 1.043126 0.049086 -0.000749\n C 2.519916 0.109915 0.003001\n C 3.367083 1.142517 0.004451\n O 4.665907 0.693398 0.008107\n C 4.650780 -0.675312 0.009024\n O 5.625299 -1.371152 0.012025\n N 3.326116 -1.022656 0.005872\n H 0.628074 1.056637 -0.002514\n H 0.663601 -0.473311 0.882461\n H 0.668141 -0.474538 -0.885171\n H 3.214150 2.207207 0.003312\n H 3.025597 -1.980090 0.005771"
  },
  {
    "path": "test/qm7/4781.xyz",
    "content": "12\ncharge = 0\n C 1.004828 -0.065829 0.107922\n C 2.314976 -0.023101 -0.103102\n C 3.229038 1.175731 -0.051509\n O 4.527145 0.672357 -0.353478\n C 4.473856 -0.662343 -0.571589\n O 5.416595 -1.340681 -0.844025\n N 3.166425 -1.059165 -0.421159\n H 0.463830 0.837969 0.351761\n H 0.444594 -0.989450 0.044198\n H 3.248782 1.636717 0.938487\n H 2.960211 1.931277 -0.793042\n H 2.902928 -2.020782 -0.540786"
  },
  {
    "path": "test/qm7/4782.xyz",
    "content": "14\ncharge = 0\n C 0.929984 -0.081992 -0.028685\n C 2.441802 -0.103350 0.002035\n C 3.062927 1.030178 0.820423\n O 4.243479 0.478377 1.391545\n C 4.159270 -0.877953 1.370210\n O 4.980082 -1.599603 1.854543\n N 3.000226 -1.224365 0.725101\n H 0.571432 0.833335 -0.506376\n H 0.525607 -0.130452 0.984600\n H 0.534638 -0.926413 -0.597519\n H 2.828484 -0.074001 -1.026999\n H 2.389380 1.340717 1.626724\n H 3.335150 1.898452 0.221152\n H 2.932719 -2.168442 0.385046"
  },
  {
    "path": "test/qm7/4783.xyz",
    "content": "12\ncharge = 0\n C 0.870684 0.031078 0.031651\n C 2.347475 0.091906 0.035403\n C 3.194642 1.124508 0.036854\n O 4.493466 0.675387 0.040509\n C 4.478338 -0.693323 0.041427\n O 5.452856 -1.389163 0.044424\n N 3.153674 -1.040665 0.038271\n H 0.455633 1.038629 0.029885\n H 0.491159 -0.491318 0.914862\n H 0.495700 -0.492547 -0.852770\n H 3.041710 2.189197 0.035715\n H 2.853154 -1.998099 0.038170"
  },
  {
    "path": "test/qm7/4784.xyz",
    "content": "14\ncharge = 0\n C 0.985416 0.015378 0.024556\n C 2.471750 -0.010788 0.027073\n C 3.351423 1.016099 0.031857\n O 4.608550 0.567128 0.032642\n N 4.587443 -0.805306 0.028266\n C 3.329537 -1.152182 0.024966\n C 2.941905 -2.585679 0.019754\n H 0.610002 1.039453 0.027107\n H 0.575745 -0.491935 0.902409\n H 0.578824 -0.486422 -0.857886\n H 3.229712 2.088798 0.035034\n H 3.832239 -3.213424 0.019358\n H 2.343601 -2.825125 -0.863153\n H 2.340464 -2.830684 0.898997"
  },
  {
    "path": "test/qm7/4785.xyz",
    "content": "16\ncharge = 0\n C 1.047084 -0.022718 -0.209887\n C 2.542437 -0.120070 0.038639\n C 2.974704 -1.342217 0.835362\n O 4.018974 -0.884411 1.699840\n N 3.929210 0.493232 1.804458\n C 3.125005 0.946997 0.930470\n C 2.872402 2.401860 0.794040\n H 0.698223 -0.866142 -0.810161\n H 0.790551 0.891627 -0.749233\n H 0.494218 -0.029229 0.733084\n H 3.066606 -0.070869 -0.926296\n H 3.369863 -2.160742 0.233083\n H 2.145154 -1.714754 1.451417\n H 3.459758 2.955150 1.525713\n H 1.813973 2.634376 0.942203\n H 3.139629 2.746599 -0.210132"
  },
  {
    "path": "test/qm7/4786.xyz",
    "content": "13\ncharge = 0\n C 0.835204 0.073107 0.085548\n C 2.320354 0.054577 0.067958\n C 3.207099 1.073472 0.025594\n O 4.462217 0.627683 0.042736\n N 4.443607 -0.752930 0.088046\n C 3.179872 -1.085970 0.112068\n N 2.781794 -2.396758 0.240760\n H 0.456103 1.095530 0.101116\n H 0.443613 -0.443423 0.966496\n H 0.412987 -0.418810 -0.796648\n H 3.083189 2.145544 -0.012318\n H 3.523967 -3.060434 0.079023\n H 1.937984 -2.632789 -0.256090"
  },
  {
    "path": "test/qm7/4787.xyz",
    "content": "13\ncharge = 0\n C 1.067142 0.028465 0.158610\n C 2.373988 0.083440 -0.040763\n C 3.271020 1.280281 -0.101406\n O 4.593080 0.788339 -0.344136\n N 4.477045 -0.602192 -0.413369\n C 3.231705 -1.106213 -0.251772\n N 2.813081 -2.311402 -0.264405\n H 0.466948 0.918009 0.309910\n H 0.577652 -0.938169 0.171587\n H 3.282527 1.840310 0.838803\n H 3.005246 1.959799 -0.916986\n H 5.347477 -1.070221 -0.580494\n H 3.562990 -2.979347 -0.425077"
  },
  {
    "path": "test/qm7/4788.xyz",
    "content": "15\ncharge = 0\n C 0.886739 0.021243 0.057632\n C 2.398358 0.013753 0.125463\n C 3.041635 1.108032 0.963316\n O 4.288680 0.564292 1.364081\n N 3.957301 -0.783430 1.666338\n C 2.977582 -1.221208 0.778926\n N 2.573541 -2.402201 0.570490\n H 0.521335 0.900904 -0.477102\n H 0.453967 0.023292 1.060945\n H 0.532556 -0.872309 -0.457072\n H 2.817132 0.045410 -0.887673\n H 2.426992 1.329488 1.847029\n H 3.255972 2.029985 0.423960\n H 4.821207 -1.308495 1.693682\n H 3.099623 -3.089755 1.107775"
  },
  {
    "path": "test/qm7/4789.xyz",
    "content": "12\ncharge = 0\n C 1.004410 -0.004823 0.062757\n C 2.485748 -0.003980 0.066625\n C 3.352302 1.016544 0.068712\n O 4.648148 0.626004 0.072107\n N 4.584792 -0.743134 0.072175\n C 3.299906 -1.224509 0.068986\n O 2.981945 -2.396099 0.068359\n H 0.603631 1.009492 0.061561\n H 0.618669 -0.531765 0.938863\n H 0.623239 -0.532026 -0.815191\n H 3.218122 2.087942 0.068172\n H 5.469789 -1.217137 0.074584"
  },
  {
    "path": "test/qm7/4790.xyz",
    "content": "12\ncharge = 0\n C 1.088961 -0.079005 0.108591\n C 2.393438 -0.006181 -0.101141\n C 3.314124 1.168576 -0.084660\n O 4.625930 0.660490 -0.383737\n N 4.474222 -0.708563 -0.556165\n C 3.227267 -1.201114 -0.416693\n O 2.890017 -2.359639 -0.528351\n H 0.482666 0.789501 0.337899\n H 0.603206 -1.046517 0.049334\n H 3.358482 1.656943 0.893270\n H 3.062207 1.914072 -0.844567\n H 5.323491 -1.199573 -0.772281"
  },
  {
    "path": "test/qm7/4791.xyz",
    "content": "14\ncharge = 0\n C 1.046895 0.047002 0.029398\n C 2.559071 0.082987 0.072344\n C 3.191719 1.167651 0.926939\n O 4.447073 0.627035 1.333460\n N 4.139407 -0.726167 1.554181\n C 3.173603 -1.166839 0.688672\n O 2.871055 -2.319038 0.501390\n H 0.645707 0.912627 -0.501723\n H 0.628584 0.039940 1.038845\n H 0.709915 -0.857096 -0.479654\n H 2.962891 0.130670 -0.946938\n H 2.573949 1.368414 1.812761\n H 3.406043 2.100479 0.407284\n H 4.970667 -1.269575 1.732530"
  },
  {
    "path": "test/qm7/4792.xyz",
    "content": "14\ncharge = 0\n C 0.773703 0.015374 -0.011645\n C 2.098659 -0.037955 -0.007984\n C 2.908497 1.227398 -0.008607\n O 4.335843 1.123524 -0.003525\n N 4.981069 -0.074931 0.001348\n C 4.321385 -1.158109 0.001425\n C 2.846408 -1.334584 -0.003239\n H 0.240996 0.960643 -0.015068\n H 0.172761 -0.887398 -0.011361\n H 2.653705 1.824727 0.872428\n H 2.659621 1.820102 -0.894454\n H 4.950980 -2.043391 0.005501\n H 2.560292 -1.933627 0.869249\n H 2.566171 -1.936662 -0.875558"
  },
  {
    "path": "test/qm7/4793.xyz",
    "content": "16\ncharge = 0\n C 0.921316 0.060596 0.388905\n C 2.364734 -0.012169 -0.071197\n C 2.742748 1.169030 -0.939437\n O 4.112011 1.151492 -1.310625\n N 4.585011 -0.017252 -1.857268\n C 3.910632 -1.081786 -1.689117\n C 2.660158 -1.257912 -0.890433\n H 0.742434 0.945646 1.004549\n H 0.652994 -0.817917 0.980946\n H 0.240909 0.103673 -0.467219\n H 3.025876 -0.000656 0.802712\n H 2.607670 2.120966 -0.422379\n H 2.124815 1.175299 -1.849930\n H 4.359030 -1.950249 -2.165292\n H 2.771918 -2.140299 -0.251862\n H 1.824054 -1.480772 -1.566444"
  },
  {
    "path": "test/qm7/4794.xyz",
    "content": "13\ncharge = 0\n C 0.857933 -0.075389 0.088118\n C 2.189991 -0.085434 0.086412\n C 2.988697 1.191183 0.067761\n O 4.411086 1.078917 0.067783\n N 5.044328 -0.144572 0.083699\n C 4.317074 -1.187016 0.098770\n N 2.949193 -1.228601 0.100994\n H 0.318323 0.861550 0.076032\n H 0.279126 -0.991164 0.101448\n H 2.718121 1.786654 0.945201\n H 2.716163 1.762022 -0.825312\n H 4.837460 -2.136515 0.111091\n H 2.488115 -2.121046 0.113812"
  },
  {
    "path": "test/qm7/4795.xyz",
    "content": "15\ncharge = 0\n C 0.901049 -0.098653 0.303731\n C 2.389381 -0.098821 0.027628\n C 2.829901 1.091845 -0.808122\n O 4.181830 0.979998 -1.181259\n N 4.453363 -0.151347 -1.965283\n C 3.725091 -1.167105 -1.693618\n N 2.783517 -1.275375 -0.718104\n H 0.619762 0.773157 0.897882\n H 0.609673 -0.988961 0.867729\n H 0.330961 -0.078505 -0.629082\n H 2.935866 -0.068172 0.978239\n H 2.748733 2.022039 -0.243494\n H 2.197719 1.159685 -1.705525\n H 3.910891 -2.051266 -2.294521\n H 2.150373 -2.054221 -0.761323"
  },
  {
    "path": "test/qm7/4796.xyz",
    "content": "12\ncharge = 0\n C 0.953074 -0.171118 -0.057836\n C 2.275284 -0.124695 -0.060745\n C 3.057507 1.158083 -0.084174\n O 4.477302 1.043227 -0.083626\n N 5.063590 -0.193345 -0.063314\n C 4.326538 -1.218198 -0.044901\n O 2.977856 -1.293227 -0.041799\n H 0.378375 0.744966 -0.072665\n H 0.428997 -1.117163 -0.040752\n H 2.787061 1.755602 0.791414\n H 2.785152 1.724464 -0.979651\n H 4.798675 -2.190805 -0.028941"
  },
  {
    "path": "test/qm7/4797.xyz",
    "content": "14\ncharge = 0\n C 0.901481 -0.102148 0.240973\n C 2.365217 -0.131862 -0.109833\n C 2.852677 1.107952 -0.821446\n O 4.213860 0.976985 -1.164682\n N 4.495697 -0.179212 -1.880421\n C 3.681731 -1.145726 -1.748645\n O 2.585353 -1.244898 -0.984251\n H 0.702557 0.689429 0.966436\n H 0.597795 -1.053855 0.679439\n H 0.293542 0.076792 -0.648541\n H 2.976642 -0.288398 0.786256\n H 2.783535 1.987895 -0.180100\n H 2.250373 1.272722 -1.725763\n H 3.882637 -2.042175 -2.323423"
  },
  {
    "path": "test/qm7/4798.xyz",
    "content": "16\ncharge = 0\n C 1.045867 -0.158042 -0.018613\n C 2.542375 -0.081062 -0.052840\n N 3.277657 -0.490416 -1.244786\n C 3.226524 0.927509 -0.886397\n C 4.520666 1.528895 -0.480883\n C 5.116314 2.641039 -1.213277\n O 4.466752 2.852668 0.030085\n H 0.709154 -1.187452 0.132370\n H 0.614101 0.206745 -0.955069\n H 0.642070 0.448865 0.795611\n H 3.039153 -0.380177 0.867739\n H 2.635515 -0.683637 -2.006419\n H 2.585792 1.584446 -1.471237\n H 5.183884 0.855118 0.059843\n H 4.598829 3.043973 -2.081335\n H 6.194946 2.776717 -1.205581"
  },
  {
    "path": "test/qm7/4799.xyz",
    "content": "18\ncharge = 0\n C 0.829737 -0.096480 -0.480577\n C 2.268699 -0.208546 -0.077943\n N 3.148804 -1.133791 -0.790903\n C 3.349862 0.321172 -0.929000\n C 4.642803 0.861654 -0.379367\n C 5.856998 0.250772 -1.063484\n O 6.014021 -1.108966 -0.741581\n H 0.251355 -0.948877 -0.113834\n H 0.728694 -0.060316 -1.569079\n H 0.380125 0.812033 -0.071965\n H 2.447731 -0.205416 0.994805\n H 2.673794 -1.504115 -1.607569\n H 3.035834 0.751524 -1.878227\n H 4.709592 0.649102 0.692449\n H 4.655430 1.950282 -0.497255\n H 6.766518 0.767652 -0.742924\n H 5.774657 0.391939 -2.153901\n H 5.121546 -1.485152 -0.687035"
  },
  {
    "path": "test/qm7/4800.xyz",
    "content": "18\ncharge = 0\n C 0.999749 -0.234945 0.001790\n C 2.472644 -0.460005 -0.162570\n N 3.009925 -1.063330 -1.390379\n C 3.337899 0.329527 -1.064976\n C 2.806125 1.449873 -1.910752\n C 4.803645 0.486050 -0.702203\n O 5.336569 -0.671529 -0.123201\n H 0.501366 -1.169624 0.273055\n H 0.528061 0.139253 -0.908713\n H 0.805494 0.485134 0.801144\n H 2.961158 -0.854032 0.725495\n H 2.293567 -1.104676 -2.108340\n H 1.748837 1.331070 -2.148541\n H 3.358086 1.509329 -2.853406\n H 2.926095 2.408853 -1.398095\n H 4.926073 1.306825 0.012114\n H 5.355183 0.759916 -1.616423\n H 4.927332 -1.404899 -0.607498"
  },
  {
    "path": "test/qm7/4801.xyz",
    "content": "16\ncharge = 0\n C 1.015607 0.080159 -0.302036\n C 2.458364 0.102038 0.100812\n N 3.324742 -1.023842 -0.161765\n C 3.531800 0.218179 -0.922763\n C 4.769679 0.994634 -0.601464\n C 5.414061 1.712932 -1.755426\n O 5.202480 1.054296 0.521809\n H 0.425409 -0.501910 0.411062\n H 0.888107 -0.367112 -1.292132\n H 0.600190 1.090417 -0.330785\n H 2.685452 0.578870 1.051062\n H 2.849138 -1.694697 -0.759224\n H 3.215045 0.228734 -1.962349\n H 4.689213 2.368739 -2.247216\n H 5.744534 0.987575 -2.505489\n H 6.264560 2.295588 -1.406984"
  },
  {
    "path": "test/qm7/4802.xyz",
    "content": "16\ncharge = 0\n C 0.802837 0.204023 -0.335540\n C 2.269777 0.205398 -0.031065\n N 3.143197 -0.834296 -0.573499\n C 3.256799 0.536090 -1.073725\n C 4.540926 1.240546 -0.762966\n C 4.470415 2.734535 -0.854783\n O 3.497194 3.360449 -1.176163\n H 0.273221 -0.529398 0.278862\n H 0.622962 -0.039261 -1.386615\n H 0.365847 1.186464 -0.140720\n H 2.524206 0.472049 0.992844\n H 2.628121 -1.407728 -1.233883\n H 2.845497 0.749149 -2.057038\n H 5.348074 0.912056 -1.433200\n H 4.891299 0.976036 0.242441\n H 5.418448 3.259488 -0.602740"
  },
  {
    "path": "test/qm7/4803.xyz",
    "content": "15\ncharge = 0\n C 0.992973 0.317635 -0.210004\n C 2.472627 0.204321 0.001988\n N 3.244708 -0.824325 -0.673168\n C 3.412981 0.576623 -1.083719\n C 4.722237 1.172796 -0.798794\n N 5.180961 2.068742 -1.567146\n O 6.411849 2.531818 -1.139259\n H 0.457203 -0.439088 0.369832\n H 0.737529 0.181771 -1.264626\n H 0.626479 1.298921 0.101365\n H 2.804983 0.375879 1.023489\n H 2.669453 -1.314486 -1.350910\n H 2.967274 0.899332 -2.020151\n H 5.277585 0.829004 0.075653\n H 6.643047 3.182758 -1.807341"
  },
  {
    "path": "test/qm7/4804.xyz",
    "content": "15\ncharge = 0\n C 1.272333 -0.134947 -0.007614\n C 2.724223 0.086608 -0.303627\n N 3.277985 -0.261301 -1.603176\n C 3.144055 1.151240 -1.247174\n C 4.404606 1.930848 -1.026218\n N 5.528909 1.184442 -1.061654\n O 4.376226 3.124533 -0.804527\n H 1.078623 -1.184576 0.229441\n H 0.650741 0.143105 -0.863180\n H 0.955441 0.466054 0.847821\n H 3.404066 -0.133843 0.515669\n H 2.545413 -0.539048 -2.247710\n H 2.352919 1.741822 -1.697360\n H 5.465841 0.231962 -1.382794\n H 6.417729 1.639300 -0.954207"
  },
  {
    "path": "test/qm7/4805.xyz",
    "content": "14\ncharge = 0\n C 0.971543 0.060581 -0.141357\n C 2.451959 0.009941 0.082823\n N 3.276354 -0.980459 -0.573295\n C 3.388209 0.419327 -0.996312\n C 4.655762 1.103894 -0.634454\n O 5.004478 2.006093 -1.571534\n O 5.291138 0.921589 0.365830\n H 0.466430 -0.704065 0.454819\n H 0.724629 -0.110423 -1.192944\n H 0.564589 1.032271 0.148251\n H 2.789895 0.219292 1.094315\n H 2.733807 -1.486555 -1.267454\n H 2.959538 0.711263 -1.948688\n H 5.816468 2.427362 -1.256311"
  },
  {
    "path": "test/qm7/4806.xyz",
    "content": "18\ncharge = 0\n C 1.001284 0.232324 0.375333\n C 2.384236 -0.165542 -0.092098\n N 3.453491 0.817443 0.181758\n C 3.927083 0.036118 1.333241\n C 3.118765 -1.170043 0.821455\n C 3.952356 -2.194177 0.086608\n O 3.172671 -3.135345 -0.622235\n H 0.635396 1.097549 -0.185343\n H 0.998496 0.490699 1.438902\n H 0.290912 -0.585159 0.222471\n H 2.345713 -0.465089 -1.145239\n H 3.133561 1.755035 0.389374\n H 3.586437 0.395875 2.311212\n H 5.014475 -0.090657 1.372870\n H 2.484056 -1.661257 1.566100\n H 4.632842 -2.695014 0.790845\n H 4.570320 -1.691602 -0.662276\n H 2.653706 -3.636535 0.012011"
  },
  {
    "path": "test/qm7/4807.xyz",
    "content": "18\ncharge = 0\n C 0.802874 0.135674 -0.281112\n C 2.293786 0.095259 -0.058694\n N 2.763759 0.247437 1.289656\n C 3.120953 -0.810116 -0.924736\n C 3.179155 0.679436 -1.122682\n C 4.415444 1.446575 -0.763104\n O 4.138700 2.785199 -0.383660\n H 0.304975 -0.665835 0.274346\n H 0.548347 0.016516 -1.337460\n H 0.387063 1.088750 0.060609\n H 2.340290 -0.442248 1.898430\n H 2.534184 1.167119 1.648184\n H 2.623267 -1.412189 -1.675331\n H 3.978458 -1.275093 -0.453177\n H 2.655211 1.055958 -1.999116\n H 5.128774 1.420407 -1.598923\n H 4.892460 0.986043 0.102094\n H 3.753579 3.237637 -1.138233"
  },
  {
    "path": "test/qm7/4808.xyz",
    "content": "18\ncharge = 0\n C 0.946545 -0.131665 -0.671775\n C 2.251854 0.434143 -0.182844\n N 2.234413 1.064415 1.115055\n C 3.545695 -0.272818 -0.510569\n C 3.256984 1.073518 -1.117379\n C 3.022571 1.222394 -2.588368\n O 3.943247 2.169338 -0.607579\n H 0.588384 -0.909829 0.010152\n H 1.036192 -0.577655 -1.663092\n H 0.177473 0.646025 -0.726918\n H 2.229184 0.380328 1.861475\n H 1.412399 1.647264 1.221979\n H 3.487080 -1.155132 -1.137940\n H 4.306161 -0.303802 0.261300\n H 2.542143 0.342280 -3.015968\n H 3.980342 1.364002 -3.095062\n H 2.401516 2.098239 -2.792387\n H 3.694306 2.197234 0.332228"
  },
  {
    "path": "test/qm7/4809.xyz",
    "content": "18\ncharge = 0\n C 1.028731 0.101157 -0.004941\n C 2.530795 0.017211 0.040581\n N 3.248824 1.072731 0.797526\n C 4.203917 0.056517 1.298765\n C 3.267166 -1.084643 0.849959\n C 2.475155 -1.684862 1.984910\n O 3.816936 -2.158377 0.131676\n H 0.714865 1.019567 -0.507988\n H 0.592872 0.098227 0.997559\n H 0.610092 -0.742773 -0.558558\n H 2.920612 0.013066 -0.988022\n H 2.662798 1.401054 1.557708\n H 4.452240 0.115423 2.361506\n H 5.134938 0.084319 0.721111\n H 2.036914 -0.908088 2.614664\n H 3.134502 -2.297520 2.603392\n H 1.672996 -2.320047 1.603876\n H 4.327886 -1.802164 -0.601025"
  },
  {
    "path": "test/qm7/4810.xyz",
    "content": "16\ncharge = 0\n C 1.046002 0.187359 0.380541\n C 2.459531 -0.144292 -0.044314\n N 3.492392 0.839349 0.320038\n C 3.913599 0.029234 1.467079\n C 3.166358 -1.184240 0.870619\n C 4.063791 -2.102642 0.109846\n O 4.038623 -3.301388 0.183394\n H 0.680397 1.063569 -0.162610\n H 0.991720 0.400844 1.451733\n H 0.370380 -0.644391 0.164450\n H 2.473011 -0.390563 -1.112823\n H 3.158824 1.772407 0.526592\n H 3.492069 0.327218 2.433643\n H 4.998088 -0.069055 1.577391\n H 2.524991 -1.759263 1.537468\n H 4.784925 -1.587747 -0.563857"
  },
  {
    "path": "test/qm7/4811.xyz",
    "content": "16\ncharge = 0\n C 1.025046 0.286983 0.589836\n C 2.280114 -0.244727 -0.066954\n N 2.131791 -1.649662 -0.458005\n C 2.988229 -1.877093 -1.618932\n C 3.116327 -0.533916 -2.297731\n O 1.864429 0.127111 -2.451384\n C 2.685062 0.472323 -1.340010\n H 0.750249 -0.328529 1.448863\n H 0.194242 0.285047 -0.121269\n H 1.169911 1.311619 0.938366\n H 3.123028 -0.157507 0.633876\n H 1.170411 -1.787081 -0.743100\n H 2.564863 -2.651850 -2.262292\n H 3.985664 -2.211873 -1.307426\n H 3.853312 -0.347125 -3.073100\n H 3.066721 1.489380 -1.325935"
  },
  {
    "path": "test/qm7/4812.xyz",
    "content": "18\ncharge = 0\n C 1.147478 -0.023957 -0.095991\n C 2.642769 -0.058640 0.100899\n N 3.133026 1.046709 0.909187\n C 4.440270 0.638562 1.446210\n C 4.556504 -0.887134 1.264512\n C 3.166009 -1.317775 0.800110\n O 3.124591 -2.494647 0.029843\n H 0.837820 0.879145 -0.625407\n H 0.631476 -0.049004 0.870044\n H 0.821979 -0.893777 -0.669771\n H 3.133696 -0.007647 -0.885579\n H 2.483311 1.207401 1.669205\n H 4.523108 0.938218 2.492758\n H 5.240337 1.154042 0.906354\n H 4.876803 -1.407880 2.167821\n H 5.280927 -1.131458 0.479601\n H 2.523301 -1.521331 1.664706\n H 3.727605 -2.388597 -0.712112"
  },
  {
    "path": "test/qm7/4813.xyz",
    "content": "12\ncharge = 0\n C 0.961734 0.170539 -0.001121\n C 2.435190 0.135304 0.000330\n N 3.209197 1.145752 0.001704\n C 4.561019 0.633721 0.002788\n C 4.649601 -0.696877 0.002143\n C 3.252777 -1.173445 0.000245\n O 2.804447 -2.287415 -0.000825\n H 0.603496 1.198597 -0.000814\n H 0.571009 -0.359190 0.872752\n H 0.572757 -0.358058 -0.876458\n H 5.364850 1.357644 0.004089\n H 5.528003 -1.321852 0.002758"
  },
  {
    "path": "test/qm7/4814.xyz",
    "content": "18\ncharge = 0\n C 0.887129 -0.072344 0.195593\n C 2.397974 -0.030624 0.131111\n N 2.928451 -0.077298 -1.227308\n C 3.126583 1.065746 0.936815\n C 4.174569 0.029662 1.384030\n C 3.186578 -1.077803 0.975411\n O 3.662175 -2.205064 0.311102\n H 0.447556 0.783978 -0.325689\n H 0.532579 -0.057516 1.229637\n H 0.506669 -0.985385 -0.273886\n H 2.887755 0.836646 -1.661009\n H 2.373404 -0.703902 -1.798824\n H 2.510592 1.422401 1.764280\n H 3.482909 1.928910 0.370434\n H 4.512265 0.052334 2.420630\n H 5.043823 0.027115 0.724560\n H 2.592626 -1.426560 1.824076\n H 4.040774 -1.867406 -0.512255"
  },
  {
    "path": "test/qm7/4815.xyz",
    "content": "16\ncharge = 0\n C 1.075410 -0.277681 0.332893\n C 2.538798 0.013770 0.047512\n N 3.283638 0.874459 0.996497\n C 2.591918 1.798957 1.850806\n C 3.992484 -0.250953 1.610387\n C 3.468758 -1.119690 0.476257\n O 3.677132 -2.226544 0.090380\n H 0.463856 0.618167 0.203868\n H 0.921068 -0.655275 1.346331\n H 0.716964 -1.035646 -0.366439\n H 2.661999 0.332029 -0.994259\n H 2.054793 2.535710 1.249132\n H 3.320096 2.342866 2.457293\n H 1.871254 1.324103 2.537776\n H 3.586635 -0.580690 2.581490\n H 5.077286 -0.141471 1.700664"
  },
  {
    "path": "test/qm7/4816.xyz",
    "content": "18\ncharge = 0\n C 1.071679 -0.045620 0.090346\n C 2.575036 -0.063550 0.003939\n N 3.301176 0.968488 0.790463\n C 4.295140 -0.052990 1.231362\n C 5.612013 0.078830 0.502556\n C 3.362948 -1.168008 0.729977\n O 3.975847 -2.192096 -0.003796\n H 0.668798 0.894460 -0.295814\n H 0.735462 -0.159625 1.126203\n H 0.636181 -0.857969 -0.498275\n H 2.892236 -0.003108 -1.043655\n H 2.730039 1.264874 1.574636\n H 4.469171 -0.058358 2.311664\n H 5.464533 0.100638 -0.578431\n H 6.270828 -0.760318 0.736379\n H 6.103756 1.007832 0.798763\n H 2.768806 -1.575642 1.560140\n H 3.336052 -2.889226 -0.164046"
  },
  {
    "path": "test/qm7/4817.xyz",
    "content": "16\ncharge = 0\n C 0.984094 0.038902 0.332236\n C 2.364988 0.001355 -0.291489\n N 3.335342 1.028868 0.155380\n C 4.152717 0.056076 0.919743\n C 5.635773 0.055680 0.634759\n C 3.302118 -1.049685 0.298768\n O 3.356991 -2.239587 0.272612\n H 0.444090 0.933555 0.011610\n H 1.040409 0.043227 1.424251\n H 0.404430 -0.834035 0.024745\n H 2.284662 -0.050959 -1.383367\n H 2.920357 1.755783 0.723725\n H 3.974047 0.088134 2.004785\n H 5.818192 0.012761 -0.440468\n H 6.110678 -0.807596 1.106572\n H 6.103821 0.962532 1.023939"
  },
  {
    "path": "test/qm7/4818.xyz",
    "content": "16\ncharge = 0\n C 1.159538 0.130629 0.461973\n C 2.585157 -0.015546 -0.065266\n N 3.515913 1.034888 0.321667\n C 4.136727 0.649675 1.586714\n C 4.388132 -0.835871 1.389478\n C 3.229816 -1.269451 0.515458\n O 2.854991 -2.393019 0.323485\n H 0.684529 1.015366 0.030817\n H 1.144662 0.230453 1.550680\n H 0.565636 -0.744855 0.192017\n H 2.552365 -0.118721 -1.155454\n H 3.080321 1.945895 0.362461\n H 3.486276 0.804078 2.462384\n H 5.051893 1.221839 1.749834\n H 4.441714 -1.430215 2.301080\n H 5.307020 -1.002765 0.817260"
  },
  {
    "path": "test/qm7/4819.xyz",
    "content": "13\ncharge = 0\n C 0.989760 -0.018198 -0.058921\n C 2.467985 0.056046 -0.080103\n N 3.208743 1.134413 0.019432\n C 4.509967 0.718966 -0.059136\n C 4.578723 -0.634758 -0.209962\n N 3.269106 -1.032038 -0.207901\n O 2.835015 -2.309985 -0.418378\n H 0.597808 0.996953 -0.039023\n H 0.620336 -0.548947 0.823578\n H 0.602818 -0.534809 -0.940353\n H 5.328645 1.419963 -0.007157\n H 5.386365 -1.337250 -0.325372\n H 2.779326 -2.718646 0.454995"
  },
  {
    "path": "test/qm7/4820.xyz",
    "content": "15\ncharge = 0\n C 1.213979 0.146671 0.252946\n C 2.676629 0.006072 0.062450\n N 3.323917 -1.086540 0.119965\n C 4.722743 -0.762781 -0.158070\n C 4.821417 0.753940 0.009812\n N 3.443713 1.134709 -0.283292\n O 3.049056 2.309304 0.378120\n H 0.783421 -0.832594 0.449776\n H 0.753251 0.575499 -0.640844\n H 0.999078 0.820674 1.084361\n H 4.956619 -1.058528 -1.187280\n H 5.389825 -1.317922 0.503239\n H 5.524486 1.235238 -0.670604\n H 5.063406 1.037534 1.041691\n H 2.898369 2.939624 -0.332462"
  },
  {
    "path": "test/qm7/4821.xyz",
    "content": "13\ncharge = 0\n C 0.989389 0.023695 -0.038341\n C 2.457733 0.170655 -0.042822\n N 3.173359 1.232650 -0.045990\n C 4.491686 0.798635 -0.049444\n C 4.491230 -0.557504 -0.048114\n N 5.439611 -1.529779 -0.049985\n O 3.206419 -0.980498 -0.043902\n H 0.543299 1.016424 -0.037970\n H 0.645672 -0.519801 0.846059\n H 0.640452 -0.521485 -0.919655\n H 5.326045 1.479742 -0.052579\n H 6.409707 -1.289631 -0.052925\n H 5.171209 -2.493512 -0.048040"
  },
  {
    "path": "test/qm7/4822.xyz",
    "content": "18\ncharge = 0\n C 0.897641 0.028607 0.097201\n C 2.419939 0.067065 0.090546\n N 2.988821 0.191728 -1.251439\n C 3.010489 1.184362 0.954118\n C 4.394442 0.646928 1.259892\n O 4.224846 -0.753483 1.418000\n C 3.039730 -1.162807 0.764043\n H 0.488976 0.928294 -0.371651\n H 0.497322 -0.034932 1.112527\n H 0.529280 -0.834286 -0.466059\n H 2.608396 1.007979 -1.717466\n H 2.740142 -0.612478 -1.815995\n H 2.427045 1.294021 1.872565\n H 3.025819 2.145852 0.435869\n H 4.822528 1.045268 2.182913\n H 5.081337 0.850956 0.430712\n H 2.351223 -1.588057 1.504542\n H 3.272603 -1.941225 0.027552"
  },
  {
    "path": "test/qm7/4823.xyz",
    "content": "18\ncharge = 0\n C 0.808387 0.001707 0.160750\n C 2.320930 0.001595 0.113370\n N 2.872073 -0.024484 -1.243245\n C 3.077693 1.087246 0.913949\n C 4.141202 0.025248 1.272659\n O 5.244651 0.008729 0.409721\n C 3.078852 -1.051140 0.955830\n H 0.402238 0.876112 -0.357849\n H 0.442555 0.021690 1.190514\n H 0.403231 -0.892792 -0.323198\n H 2.549128 0.780965 -1.769163\n H 2.550844 -0.850695 -1.737007\n H 2.507457 1.403520 1.790394\n H 3.426013 1.965950 0.366506\n H 4.533641 0.045443 2.290292\n H 4.867199 -0.009045 -0.483867\n H 2.509038 -1.333662 1.843995\n H 3.428276 -1.950085 0.443051"
  },
  {
    "path": "test/qm7/4824.xyz",
    "content": "15\ncharge = 0\n C 1.139736 -0.012622 -0.104011\n C 2.611363 0.142322 0.119848\n N 3.171379 1.280780 0.030125\n C 4.611951 1.306882 0.159489\n C 5.217848 -0.036594 -0.166997\n O 4.612239 -1.026734 0.655718\n N 3.231335 -1.038453 0.488753\n H 0.730944 0.953721 -0.390150\n H 0.643747 -0.365684 0.802840\n H 0.932353 -0.734022 -0.900203\n H 4.891741 1.600602 1.177915\n H 5.007451 2.076210 -0.511943\n H 6.282644 -0.088851 0.063395\n H 5.065762 -0.285195 -1.226093\n H 2.956005 -1.857253 -0.041988"
  },
  {
    "path": "test/qm7/4825.xyz",
    "content": "13\ncharge = 0\n C 1.069714 -0.019984 0.139208\n C 2.547811 -0.098188 0.060924\n N 3.229783 -1.174925 0.065765\n C 4.622607 -0.782281 -0.026340\n C 4.647869 0.736662 -0.087519\n O 5.573397 1.500683 -0.168536\n N 3.307896 1.063938 -0.026646\n H 0.662615 -1.026831 0.201124\n H 0.660882 0.480535 -0.742869\n H 0.757863 0.549658 1.018970\n H 5.097571 -1.205394 -0.916526\n H 5.194059 -1.136373 0.836858\n H 2.960713 2.007800 -0.044704"
  },
  {
    "path": "test/qm7/4826.xyz",
    "content": "13\ncharge = 0\n C 0.946505 0.087431 -0.014769\n C 2.428482 0.121349 -0.019358\n N 3.176326 1.188393 -0.023393\n C 4.482706 0.754719 -0.026706\n C 4.504505 -0.607990 -0.024539\n O 5.466976 -1.553146 -0.025933\n N 3.202555 -1.010272 -0.019877\n H 0.582459 1.113547 -0.015179\n H 0.550991 -0.418507 0.871290\n H 0.545574 -0.421129 -0.896885\n H 5.316682 1.439391 -0.030387\n H 6.323600 -1.118518 -0.029414\n H 2.892338 -1.966368 -0.017339"
  },
  {
    "path": "test/qm7/4827.xyz",
    "content": "12\ncharge = 0\n C 1.113938 0.038840 -0.018251\n C 2.584360 0.160939 -0.022670\n N 3.312671 1.218115 -0.025626\n C 4.623197 0.762810 -0.029126\n C 4.592694 -0.587613 -0.028021\n O 5.483454 -1.580626 -0.029893\n O 3.311805 -0.996634 -0.023941\n H 0.683418 1.038286 -0.017689\n H 0.765058 -0.500816 0.865869\n H 0.759856 -0.502060 -0.899540\n H 5.470465 1.428743 -0.032120\n H 6.367685 -1.203595 -0.032782"
  },
  {
    "path": "test/qm7/4828.xyz",
    "content": "11\ncharge = 0\n C 1.092674 -0.057497 -0.021111\n C 2.406860 -0.089145 0.183368\n N 3.189449 -1.234520 0.386055\n C 4.386869 -0.801632 0.539183\n N 4.533701 0.564650 0.463569\n C 3.283783 1.126215 0.231012\n O 3.029961 2.296106 0.107873\n H 0.511322 -0.970430 -0.044976\n H 0.596931 0.894366 -0.165755\n H 5.244993 -1.439368 0.716982\n H 5.385757 1.089576 0.556891"
  },
  {
    "path": "test/qm7/4829.xyz",
    "content": "11\ncharge = 0\n C 1.065743 -0.004890 0.017592\n C 2.536058 -0.009484 0.017667\n N 3.307109 1.005009 0.019420\n C 4.628442 0.428195 0.018542\n N 4.746711 -0.841596 0.016391\n C 3.396459 -1.288037 0.015546\n O 3.009880 -2.415365 0.013625\n H 0.679224 1.012480 0.019278\n H 0.692340 -0.548722 0.890442\n H 0.692438 -0.545789 -0.857121\n H 5.476797 1.104207 0.019718"
  },
  {
    "path": "test/qm7/4830.xyz",
    "content": "17\ncharge = 0\n C 0.840919 0.121698 -0.196951\n C 2.337442 0.049544 -0.100829\n N 2.932356 0.139366 1.207000\n C 3.127258 -0.819589 -1.075708\n N 2.520758 -1.586515 -2.115357\n C 3.207888 0.673526 -1.161081\n O 4.351279 1.344269 -0.775343\n H 0.368431 -0.700282 0.352470\n H 0.501733 0.068138 -1.233345\n H 0.469292 1.061488 0.223228\n H 2.866228 -0.733706 1.715159\n H 2.487909 0.860317 1.762832\n H 4.009034 -1.275985 -0.629748\n H 2.195946 -1.016220 -2.882161\n H 1.757476 -2.165084 -1.792098\n H 2.712949 1.147645 -2.004961\n H 4.454323 1.127411 0.165784"
  },
  {
    "path": "test/qm7/4831.xyz",
    "content": "15\ncharge = 0\n C 0.986302 -0.019071 0.139798\n C 2.473760 0.036051 -0.151011\n N 2.829577 0.028653 -1.551657\n C 3.268476 1.066186 0.705406\n N 3.890361 -0.069330 1.376563\n C 3.297652 -1.024064 0.615610\n O 3.394683 -2.218964 0.552806\n H 0.477245 0.836894 -0.314275\n H 0.782042 -0.005032 1.213311\n H 0.558436 -0.933875 -0.276511\n H 2.166317 0.562332 -2.100948\n H 2.815796 -0.923586 -1.898970\n H 2.668367 1.698741 1.364480\n H 3.959760 1.666725 0.111950\n H 4.634526 -0.130860 2.053538"
  },
  {
    "path": "test/qm7/4832.xyz",
    "content": "13\ncharge = 0\n C 0.951164 0.002065 -0.163467\n C 2.463454 -0.005162 -0.033546\n N 3.071022 -1.221208 -0.564841\n C 3.915291 -0.842899 -1.434350\n N 4.017060 0.524733 -1.619234\n C 3.117496 1.154571 -0.780362\n O 2.923007 2.338459 -0.693506\n H 0.522566 -0.818784 0.411966\n H 0.655020 -0.118377 -1.207374\n H 0.553130 0.948815 0.204628\n H 2.735198 0.085059 1.025248\n H 4.537536 -1.515718 -2.015640\n H 4.609155 1.003155 -2.276634"
  },
  {
    "path": "test/qm7/4833.xyz",
    "content": "13\ncharge = 0\n C 1.086890 -0.035593 -0.079133\n C 2.562018 0.046972 -0.075784\n N 3.294353 1.113457 -0.070670\n C 4.594557 0.652424 -0.069451\n N 5.622225 1.545993 -0.064309\n C 4.579706 -0.704692 -0.074102\n O 3.257693 -1.092852 -0.078191\n H 0.674716 0.971252 -0.076757\n H 0.724581 -0.573280 0.800404\n H 0.728274 -0.567615 -0.963612\n H 5.406266 2.522844 -0.060983\n H 6.576806 1.251281 -0.062810\n H 5.320317 -1.483201 -0.075210"
  },
  {
    "path": "test/qm7/4834.xyz",
    "content": "13\ncharge = 0\n C 1.053852 -0.130955 0.241075\n C 2.325383 -0.065429 -0.142384\n N 3.065802 1.064433 -0.451340\n C 4.355457 0.773076 -0.812295\n N 5.324398 1.508706 -1.158374\n C 4.424559 -0.728838 -0.714999\n O 3.130319 -1.142359 -0.297355\n H 0.464598 0.767690 0.345900\n H 0.603781 -1.088966 0.450167\n H 2.681890 1.991269 -0.409869\n H 5.081490 2.496640 -1.163600\n H 5.170609 -1.042938 0.018834\n H 4.664273 -1.176430 -1.682450"
  },
  {
    "path": "test/qm7/4835.xyz",
    "content": "14\ncharge = 0\n C 0.996549 -0.250893 -0.036531\n C 2.454790 -0.024770 -0.036894\n C 3.258311 1.065992 -0.040458\n C 2.908912 2.507178 -0.045570\n N 4.581355 0.643754 -0.038665\n C 4.511003 -0.637128 -0.034151\n O 3.261635 -1.129865 -0.032802\n H 0.471948 0.704355 -0.039939\n H 0.679976 -0.810433 0.848165\n H 0.680463 -0.816467 -0.917559\n H 1.828432 2.655648 -0.046525\n H 3.324019 3.002106 -0.927101\n H 3.323299 3.008189 0.832859\n H 5.319207 -1.352366 -0.031429"
  },
  {
    "path": "test/qm7/4836.xyz",
    "content": "16\ncharge = 0\n C 0.961303 0.169890 0.123548\n C 2.446116 -0.012521 -0.077909\n N 3.300342 0.964803 0.595931\n C 4.009883 0.054669 1.321455\n O 4.942171 0.153582 2.070691\n C 3.163551 -1.101653 0.765363\n C 3.921623 -2.191731 0.045225\n H 0.603048 1.078779 -0.367014\n H 0.721782 0.239623 1.187360\n H 0.412163 -0.674051 -0.301693\n H 2.683531 -0.102808 -1.144389\n H 3.427930 1.956777 0.467096\n H 2.506496 -1.514975 1.535779\n H 4.569677 -1.775034 -0.729981\n H 3.240838 -2.904835 -0.426058\n H 4.553755 -2.739627 0.746875"
  },
  {
    "path": "test/qm7/4837.xyz",
    "content": "13\ncharge = 0\n C 0.837093 -0.178661 -0.036322\n C 2.313861 -0.040104 -0.036657\n C 3.085580 1.079523 -0.039692\n N 2.840880 2.417469 -0.043305\n O 4.387624 0.712138 -0.038633\n C 4.350418 -0.650109 -0.034926\n N 3.168416 -1.135566 -0.033580\n H 0.345880 0.797195 -0.038705\n H 0.488440 -0.722451 0.846136\n H 0.488404 -0.726790 -0.916081\n H 1.902105 2.759754 -0.045053\n H 3.600743 3.068115 -0.045609\n H 5.300646 -1.158602 -0.033482"
  },
  {
    "path": "test/qm7/4838.xyz",
    "content": "15\ncharge = 0\n C 0.937730 0.159182 0.228817\n C 2.426438 0.037333 0.017416\n N 3.254477 1.003924 0.731180\n C 4.053632 0.093155 1.358122\n O 5.035012 0.200008 2.037104\n C 3.199303 -1.072611 0.812146\n N 3.903465 -2.140331 0.181836\n H 0.542874 1.076897 -0.215268\n H 0.698718 0.168447 1.295285\n H 0.416018 -0.681674 -0.235865\n H 2.668870 -0.008342 -1.051245\n H 3.320833 2.008130 0.675466\n H 2.563392 -1.474682 1.607099\n H 4.541727 -1.816707 -0.532393\n H 3.283311 -2.831440 -0.216590"
  },
  {
    "path": "test/qm7/4839.xyz",
    "content": "12\ncharge = 0\n C 0.939433 -0.177582 0.040009\n C 2.418824 -0.074028 0.039652\n C 3.217332 1.020166 0.036283\n O 3.038860 2.343638 0.032244\n O 4.507342 0.637054 0.037419\n C 4.442180 -0.717551 0.041547\n N 3.250912 -1.186903 0.043058\n H 0.466430 0.808164 0.037131\n H 0.581619 -0.712961 0.923120\n H 0.581541 -0.718152 -0.839904\n H 2.095086 2.527184 0.031619\n H 5.381439 -1.246629 0.043140"
  },
  {
    "path": "test/qm7/4840.xyz",
    "content": "16\ncharge = 0\n C 0.827298 0.270823 0.012242\n C 2.321605 0.132359 0.068807\n N 2.957524 0.144273 1.360863\n C 3.026501 -0.722384 -0.951190\n O 2.228183 -1.387229 -1.875946\n C 3.186096 0.768919 -0.997134\n O 4.382829 1.347657 -0.619323\n H 0.339827 -0.549119 0.548446\n H 0.467917 0.251866 -1.016844\n H 0.512963 1.213966 0.470008\n H 2.864458 -0.747038 1.832098\n H 2.547147 0.854605 1.955509\n H 3.891956 -1.275376 -0.585706\n H 2.672059 -1.358099 -2.727853\n H 2.682553 1.299206 -1.799721\n H 4.484073 1.110062 0.317343"
  },
  {
    "path": "test/qm7/4841.xyz",
    "content": "14\ncharge = 0\n C 0.836624 -0.086173 0.134529\n C 2.342876 -0.021784 -0.047585\n N 2.802857 -0.026463 -1.417854\n C 3.073508 0.967183 0.876958\n O 3.669693 -0.141128 1.614340\n C 3.101600 -1.053688 0.790438\n O 3.223206 -2.232962 0.798316\n H 0.364762 0.775910 -0.346212\n H 0.551366 -0.085142 1.189291\n H 0.443402 -0.995311 -0.325049\n H 2.192003 0.526990 -2.006991\n H 2.796753 -0.973039 -1.779711\n H 2.453649 1.573818 1.537600\n H 3.844402 1.557779 0.384630"
  },
  {
    "path": "test/qm7/4842.xyz",
    "content": "14\ncharge = 0\n C 0.831437 -0.000804 0.156503\n C 2.312984 -0.032937 -0.119796\n N 3.125786 0.934044 0.629629\n C 3.998942 0.020580 1.130270\n O 5.034012 0.097522 1.734199\n C 3.163976 -1.136483 0.553517\n O 3.828091 -1.992086 -0.324922\n H 0.380863 0.923543 -0.213573\n H 0.632907 -0.070469 1.228642\n H 0.336182 -0.835640 -0.344711\n H 2.523769 -0.004725 -1.193071\n H 3.179547 1.940486 0.585692\n H 2.604647 -1.681087 1.325633\n H 4.662258 -2.244065 0.084478"
  },
  {
    "path": "test/qm7/4843.xyz",
    "content": "12\ncharge = 0\n C 0.973674 -0.076689 -0.109553\n C 2.290550 -0.034252 0.110060\n N 3.151241 -1.102587 0.284501\n C 4.455367 -0.688623 0.491791\n O 5.406922 -1.409776 0.671251\n C 4.392162 0.793588 0.438706\n C 3.126419 1.160544 0.216503\n H 0.428314 -1.009726 -0.174649\n H 0.419615 0.844060 -0.228417\n H 2.888228 -2.071943 0.267599\n H 5.264783 1.415700 0.567057\n H 2.728825 2.161024 0.121540"
  },
  {
    "path": "test/qm7/4844.xyz",
    "content": "12\ncharge = 0\n C 0.976456 0.052878 0.043837\n C 2.453537 0.016420 0.044739\n N 3.140220 -1.064263 0.045294\n C 4.511999 -0.649590 0.045416\n O 5.446268 -1.394656 0.046987\n C 4.559139 0.858090 0.046505\n C 3.296042 1.261247 0.045242\n H 0.564886 -0.954269 0.043665\n H 0.615702 0.599666 -0.833585\n H 0.614674 0.599791 0.920754\n H 5.473921 1.431229 0.047637\n H 2.905356 2.270158 0.045099"
  },
  {
    "path": "test/qm7/4845.xyz",
    "content": "16\ncharge = 0\n C 1.026993 -0.066774 -0.226285\n C 2.532553 0.011737 -0.021690\n N 3.144933 0.313797 -1.313284\n C 3.074467 -1.252579 0.692761\n O 4.049875 -0.820148 1.650056\n C 3.839557 0.509940 1.815147\n C 2.974198 1.058657 0.971548\n H 0.768640 -0.898525 -0.890504\n H 0.664560 0.853797 -0.686325\n H 0.509233 -0.215899 0.721997\n H 2.914204 -0.396524 -1.999561\n H 4.153376 0.351691 -1.227332\n H 3.552566 -1.953214 0.005934\n H 2.278628 -1.767622 1.240942\n H 4.415000 0.963400 2.611248\n H 2.703317 2.101877 0.917459"
  },
  {
    "path": "test/qm7/4846.xyz",
    "content": "14\ncharge = 0\n C 0.893397 0.082249 -0.126746\n C 2.389608 0.026154 0.151485\n N 2.793540 -1.138341 0.894031\n C 3.459487 -0.849759 2.054539\n O 3.921679 -1.647247 2.839008\n C 3.478138 0.636327 2.120653\n C 2.876097 1.129651 1.043652\n H 0.583884 -0.762693 -0.745925\n H 0.638013 1.000016 -0.661410\n H 0.331246 0.052169 0.808451\n H 2.929153 0.079004 -0.806619\n H 2.669605 -2.083839 0.578359\n H 3.927275 1.172458 2.943709\n H 2.723168 2.172331 0.796214"
  },
  {
    "path": "test/qm7/4847.xyz",
    "content": "11\ncharge = 0\n C 1.045304 0.081808 -0.051823\n C 2.510457 -0.020099 -0.050950\n N 3.192384 -1.101039 -0.052595\n C 4.540114 -0.667084 -0.050147\n O 5.519364 -1.348250 -0.051440\n C 4.470280 0.859486 -0.048435\n N 3.262916 1.238726 -0.048169\n H 0.581749 -0.901480 -0.053891\n H 0.725609 0.658103 -0.925474\n H 0.724305 0.655065 0.823345\n H 5.324817 1.527246 -0.047012"
  },
  {
    "path": "test/qm7/4848.xyz",
    "content": "13\ncharge = 0\n C 0.931891 0.059421 -0.040232\n C 2.414976 0.083830 -0.037772\n N 3.164438 1.167391 -0.033746\n C 4.448724 0.729484 -0.032754\n O 5.481450 1.592065 -0.028840\n C 4.510871 -0.633778 -0.036162\n N 3.185155 -1.023773 -0.039350\n H 0.567144 1.084938 -0.038607\n H 0.532664 -0.448927 0.842146\n H 0.535531 -0.445121 -0.926077\n H 5.095885 2.474754 -0.027162\n H 5.331911 -1.328294 -0.036609\n H 2.854751 -1.972091 -0.042336"
  },
  {
    "path": "test/qm7/4849.xyz",
    "content": "12\ncharge = 0\n C 1.125767 0.030054 0.045163\n C 2.599293 0.125600 0.047761\n N 3.330368 1.195174 0.052356\n C 4.620464 0.732251 0.052884\n O 5.664901 1.570829 0.057206\n C 4.624054 -0.618355 0.048561\n O 3.308170 -1.009179 0.045223\n H 0.704278 1.032986 0.047472\n H 0.769262 -0.510563 0.925198\n H 0.772035 -0.505356 -0.839160\n H 5.305812 2.464660 0.059558\n H 5.376996 -1.384190 0.047278"
  },
  {
    "path": "test/qm7/4850.xyz",
    "content": "12\ncharge = 0\n C 1.180335 -0.111143 0.183881\n C 2.465836 -0.058476 -0.144545\n N 3.255622 1.066692 -0.327600\n C 4.542761 0.764164 -0.662562\n O 5.446974 1.526406 -0.881221\n C 4.561457 -0.749800 -0.693408\n O 3.242417 -1.149859 -0.362227\n H 0.616566 0.795594 0.343865\n H 0.692081 -1.067340 0.292568\n H 2.919247 2.008705 -0.225289\n H 5.273422 -1.143325 0.037004\n H 4.831192 -1.113626 -1.688466"
  },
  {
    "path": "test/qm7/4851.xyz",
    "content": "11\ncharge = 0\n C 0.970406 -0.031249 -0.085838\n C 2.286512 -0.043772 0.134371\n N 3.156475 -1.093695 0.300260\n C 4.446342 -0.623917 0.506839\n O 5.423909 -1.291293 0.682925\n N 4.392581 0.808654 0.469531\n C 3.171930 1.118513 0.259606\n H 0.381668 -0.936067 -0.166540\n H 0.460370 0.916880 -0.189605\n H 2.930517 -2.071787 0.281500\n H 2.828490 2.145244 0.182052"
  },
  {
    "path": "test/qm7/4852.xyz",
    "content": "11\ncharge = 0\n C 1.122150 -0.019801 -0.019702\n C 2.596115 -0.071303 -0.019915\n N 3.306347 -1.128237 -0.019036\n C 4.668011 -0.655992 -0.019737\n O 5.628826 -1.349721 -0.019225\n N 4.718097 0.804244 -0.021117\n C 3.498500 1.143655 -0.021228\n H 0.698756 -1.022132 -0.018661\n H 0.765501 0.528697 -0.897570\n H 0.765812 0.530391 0.857231\n H 3.168075 2.178989 -0.022150"
  },
  {
    "path": "test/qm7/4853.xyz",
    "content": "15\ncharge = 0\n C 0.951809 -0.132685 -0.225049\n C 2.462503 -0.105509 -0.072692\n N 3.055140 0.225171 -1.361636\n C 3.018213 -1.348434 0.635538\n O 4.052528 -0.871479 1.501295\n N 3.849612 0.477741 1.719183\n C 2.965147 0.912310 0.921181\n H 0.649822 -0.947609 -0.890196\n H 0.600729 0.803908 -0.661148\n H 0.459849 -0.281769 0.736752\n H 2.725610 -0.405306 -2.083170\n H 4.065319 0.162059 -1.324360\n H 3.452985 -2.077846 -0.049551\n H 2.251240 -1.831011 1.252055\n H 2.702383 1.962448 0.927587"
  },
  {
    "path": "test/qm7/4854.xyz",
    "content": "14\ncharge = 0\n C 0.943326 0.006727 -0.079285\n C 2.423481 0.104159 -0.083580\n C 3.263227 1.194703 -0.083533\n O 2.932578 2.514743 -0.079378\n C 4.601387 0.736949 -0.088761\n C 4.546938 -0.632850 -0.091892\n N 3.238957 -1.003795 -0.088743\n H 0.490380 1.001087 -0.076157\n H 0.561280 -0.514211 0.805433\n H 0.556005 -0.510987 -0.963598\n H 1.976020 2.599399 -0.075608\n H 5.487990 1.350164 -0.090017\n H 5.338437 -1.364387 -0.096084\n H 2.908906 -1.950790 -0.089988"
  },
  {
    "path": "test/qm7/4855.xyz",
    "content": "13\ncharge = 0\n C 0.985228 -0.149566 -0.011813\n C 2.462987 -0.037358 -0.012133\n C 3.321393 1.034410 -0.015166\n O 3.043982 2.356683 -0.018884\n N 4.617970 0.643536 -0.014050\n C 4.579475 -0.664967 -0.010378\n N 3.311707 -1.127230 -0.009060\n H 0.527264 0.842058 -0.014126\n H 0.605872 -0.669869 0.874098\n H 0.605765 -0.674084 -0.895192\n H 2.091314 2.477242 -0.019523\n H 5.438672 -1.318524 -0.008534\n H 3.029851 -2.091432 -0.006330"
  },
  {
    "path": "test/qm7/4856.xyz",
    "content": "13\ncharge = 0\n C 1.014556 -0.095492 -0.006194\n C 2.493825 0.018110 -0.010623\n C 3.331996 1.113222 -0.010195\n O 3.028547 2.435494 -0.005487\n C 4.637602 0.594028 -0.015878\n N 4.619650 -0.728917 -0.019615\n N 3.331387 -1.051768 -0.016380\n H 0.552630 0.894484 -0.002610\n H 0.644829 -0.622340 0.878519\n H 0.639294 -0.618462 -0.890874\n H 2.074379 2.545430 -0.001496\n H 5.571538 1.134679 -0.017350\n H 3.070966 -2.021768 -0.018307"
  },
  {
    "path": "test/qm7/4857.xyz",
    "content": "15\ncharge = 0\n C 1.122210 -0.125521 -0.006045\n C 2.603266 -0.062058 -0.019911\n N 3.348683 -1.097823 0.002473\n N 4.671826 -0.716656 0.120783\n C 4.797477 0.685153 -0.265042\n C 3.394715 1.226555 0.017915\n O 2.956042 2.233249 -0.862026\n H 0.788860 -1.158482 -0.099887\n H 0.692391 0.468742 -0.816432\n H 0.726994 0.288307 0.928138\n H 5.264101 -1.367827 -0.373559\n H 5.003566 0.801664 -1.341079\n H 5.585568 1.187563 0.295464\n H 3.329442 1.678494 1.014688\n H 2.964348 1.873631 -1.754780"
  },
  {
    "path": "test/qm7/4858.xyz",
    "content": "13\ncharge = 0\n C 1.040005 0.038126 0.038600\n C 2.517274 -0.031877 0.072879\n N 3.273660 0.984067 0.232559\n N 4.648891 0.556910 0.200720\n C 4.683587 -0.701065 0.019688\n C 3.315321 -1.307880 -0.045895\n O 3.018130 -2.161931 -1.117830\n H 0.711219 1.076100 0.051269\n H 0.608580 -0.483771 0.898042\n H 0.655946 -0.460021 -0.856178\n H 5.620546 -1.244310 -0.035544\n H 3.154999 -1.896883 0.868658\n H 3.211841 -1.697554 -1.937878"
  },
  {
    "path": "test/qm7/4859.xyz",
    "content": "11\ncharge = 0\n C 0.868857 0.063674 -0.015931\n C 2.343731 0.007434 -0.013657\n N 3.119488 1.011172 -0.010696\n N 4.525229 0.544075 -0.009230\n C 4.547499 -0.720575 -0.011352\n C 3.153253 -1.274261 -0.014553\n O 2.769922 -2.406460 -0.017103\n H 0.527331 1.097484 -0.014725\n H 0.470040 -0.455982 0.859782\n H 0.472857 -0.453007 -0.894676\n H 5.465984 -1.294043 -0.010849"
  },
  {
    "path": "test/qm7/4860.xyz",
    "content": "15\ncharge = 0\n C 1.072430 -0.019764 0.385988\n C 2.471599 -0.161519 -0.163702\n N 2.589999 -1.203407 -1.187016\n N 3.563992 -0.862284 -2.089211\n C 3.804055 0.387057 -1.994092\n C 3.016730 1.067561 -0.910419\n O 3.734347 1.973215 -0.107943\n H 0.749757 -0.928910 0.899004\n H 0.365884 0.182514 -0.421714\n H 1.032397 0.803472 1.103136\n H 3.175928 -0.364575 0.661700\n H 2.717855 -2.150871 -0.862408\n H 4.480574 0.878400 -2.682300\n H 2.197172 1.658414 -1.338127\n H 4.535971 1.533707 0.192603"
  },
  {
    "path": "test/qm7/4861.xyz",
    "content": "13\ncharge = 0\n C 1.123818 0.127760 0.015618\n C 2.597464 0.115576 0.010425\n N 3.410780 1.110246 0.009216\n N 4.687653 0.576180 0.003887\n C 4.550599 -0.701343 0.002193\n C 5.594085 -1.741976 -0.003220\n O 3.247265 -1.074132 0.006127\n H 0.783184 1.161285 0.018517\n H 0.732988 -0.381764 0.899345\n H 0.726789 -0.378854 -0.867017\n H 6.569120 -1.258744 -0.005830\n H 5.505876 -2.377730 -0.887172\n H 5.512078 -2.380695 0.879190"
  },
  {
    "path": "test/qm7/4862.xyz",
    "content": "15\ncharge = 0\n C 1.188659 -0.047185 -0.125363\n C 2.661899 -0.012191 0.060789\n N 3.266184 1.073139 0.326087\n N 4.636703 1.014092 0.524397\n C 5.291974 -0.029891 -0.228195\n C 4.623233 -1.325553 0.162149\n O 3.222859 -1.242645 -0.069675\n H 0.787013 0.959070 -0.030720\n H 0.725699 -0.696765 0.622413\n H 0.937595 -0.451141 -1.109399\n H 5.011353 1.932542 0.339852\n H 6.353004 -0.058575 0.030129\n H 5.199179 0.110373 -1.316713\n H 4.798576 -1.535967 1.221147\n H 4.985979 -2.165292 -0.433300"
  },
  {
    "path": "test/qm7/4863.xyz",
    "content": "13\ncharge = 0\n C 1.088087 0.006345 0.094811\n C 2.571184 0.061192 0.085953\n N 3.181282 1.178708 0.098503\n N 4.589240 1.174802 0.089770\n C 5.189852 0.061829 0.069151\n C 4.534360 -1.275477 0.052961\n O 3.115064 -1.169440 0.064382\n H 0.689160 1.017170 0.111964\n H 0.739452 -0.547394 0.969996\n H 0.727953 -0.522115 -0.791270\n H 6.278731 0.086062 0.062793\n H 4.840760 -1.866751 0.924424\n H 4.828695 -1.839541 -0.840439"
  },
  {
    "path": "test/qm7/4864.xyz",
    "content": "13\ncharge = 0\n C 0.972659 -0.010187 -0.034715\n C 2.459656 -0.006478 -0.038685\n N 3.079939 1.101984 -0.026788\n N 4.489809 1.090957 -0.030735\n C 5.075515 -0.030317 -0.045958\n O 4.546881 -1.259238 -0.059522\n C 3.126941 -1.348216 -0.056931\n H 0.603599 1.013837 -0.021299\n H 0.588198 -0.545789 0.839808\n H 0.583433 -0.524464 -0.919866\n H 6.160466 -0.067235 -0.049305\n H 2.822500 -1.933782 0.819253\n H 2.817902 -1.912074 -0.945656"
  },
  {
    "path": "test/qm7/4865.xyz",
    "content": "13\ncharge = 0\n C 1.029178 -0.105391 0.002346\n C 2.504548 -0.029752 -0.102687\n N 3.235127 -1.077690 -0.195316\n N 4.545725 -0.672636 -0.275902\n C 4.734179 0.680334 -0.239103\n O 5.784525 1.270249 -0.293776\n C 3.318488 1.224272 -0.115215\n H 0.706636 -1.146170 -0.013187\n H 0.549944 0.427129 -0.824901\n H 0.678105 0.361237 0.927868\n H 5.270066 -1.364593 -0.354792\n H 3.085310 1.883695 -0.955730\n H 3.213459 1.818007 0.796996"
  },
  {
    "path": "test/qm7/4866.xyz",
    "content": "13\ncharge = 0\n C 1.222413 0.088552 -0.056348\n C 2.696586 0.171501 -0.058503\n C 3.585075 1.198134 -0.059138\n C 3.394797 2.667682 -0.057847\n N 4.831030 0.619447 -0.061311\n N 4.745813 -0.625486 -0.062180\n O 3.388967 -0.967941 -0.060278\n H 0.786432 1.086900 -0.055041\n H 0.865671 -0.447840 0.826063\n H 0.863029 -0.446682 -0.938391\n H 2.334920 2.923880 -0.056103\n H 3.853224 3.121272 -0.939344\n H 3.855832 3.120061 0.822912"
  },
  {
    "path": "test/qm7/4867.xyz",
    "content": "14\ncharge = 0\n C 1.178497 -0.031706 -0.057493\n C 2.650025 0.124093 0.042321\n N 3.231130 1.194343 -0.348169\n O 4.590674 1.113523 -0.083355\n C 4.883706 -0.154000 0.440931\n C 4.625265 -1.329342 -0.429543\n C 3.580820 -0.888027 0.575917\n H 0.729862 0.873567 -0.464391\n H 0.747955 -0.227605 0.929105\n H 0.918948 -0.880033 -0.697117\n H 5.679652 -0.141056 1.173969\n H 5.170619 -2.233339 -0.191002\n H 4.423438 -1.162513 -1.480506\n H 3.298911 -1.528595 1.402024"
  },
  {
    "path": "test/qm7/4868.xyz",
    "content": "14\ncharge = 0\n C 0.982576 0.037669 0.117398\n C 2.449837 0.114529 -0.078233\n N 3.144952 -0.926633 -0.350984\n O 4.470900 -0.601459 -0.485020\n C 4.645261 0.806104 -0.274756\n C 3.269055 1.317278 0.006394\n C 2.862114 2.556391 0.271445\n H 0.642886 -0.989678 -0.005780\n H 0.461963 0.672428 -0.605024\n H 0.706607 0.385088 1.116893\n H 5.087206 1.239008 -1.176955\n H 5.334765 0.948512 0.562485\n H 3.551991 3.390796 0.312921\n H 1.816495 2.771365 0.456006"
  },
  {
    "path": "test/qm7/4869.xyz",
    "content": "13\ncharge = 0\n C 0.927052 -0.029342 -0.022026\n C 2.409553 -0.094775 -0.021758\n N 3.137679 0.989284 -0.022631\n O 4.437064 0.590480 -0.022093\n C 4.486578 -0.756958 -0.020867\n C 3.227883 -1.263897 -0.020586\n N 2.778734 -2.558000 -0.019473\n H 0.602977 1.010736 -0.023013\n H 0.509633 -0.520368 0.862138\n H 0.509881 -0.521967 -0.905418\n H 5.468615 -1.200835 -0.020328\n H 3.413470 -3.330187 -0.018739\n H 1.798481 -2.753170 -0.019495"
  },
  {
    "path": "test/qm7/4870.xyz",
    "content": "15\ncharge = 0\n C 1.009340 -0.032983 0.151693\n C 2.453808 0.072241 -0.161520\n N 3.134411 -0.921286 -0.572131\n O 4.443851 -0.541915 -0.814098\n C 4.639590 0.763531 -0.264315\n C 3.241786 1.362139 -0.149807\n N 2.761576 2.221641 -1.217658\n H 0.642684 -1.033587 -0.074168\n H 0.448126 0.702865 -0.429192\n H 0.826271 0.179889 1.209305\n H 5.303586 1.321488 -0.926648\n H 5.107533 0.656967 0.721640\n H 3.115525 1.900966 0.792560\n H 2.932589 1.797935 -2.122031\n H 3.228034 3.119387 -1.201241"
  },
  {
    "path": "test/qm7/4871.xyz",
    "content": "12\ncharge = 0\n C 1.051163 0.036190 -0.056437\n C 2.532537 -0.026092 -0.056112\n N 3.267292 1.052502 -0.056834\n O 4.572969 0.644808 -0.056263\n C 4.617844 -0.697306 -0.055190\n C 3.356004 -1.185514 -0.055036\n O 2.864836 -2.443901 -0.054126\n H 0.724706 1.075476 -0.057333\n H 0.642534 -0.465266 0.823989\n H 0.642861 -0.466683 -0.936206\n H 5.596782 -1.149832 -0.054647\n H 3.586383 -3.077972 -0.053496"
  },
  {
    "path": "test/qm7/4872.xyz",
    "content": "14\ncharge = 0\n C 1.129322 -0.102164 0.265668\n C 2.574732 0.003071 -0.045583\n N 3.264465 -0.997958 -0.427980\n O 4.570701 -0.621754 -0.670697\n C 4.753328 0.710961 -0.181191\n C 3.357648 1.293919 -0.086311\n O 2.954747 2.103589 -1.173005\n H 0.770043 -1.111896 0.070577\n H 0.558841 0.607885 -0.338707\n H 0.940889 0.143051 1.315076\n H 5.401998 1.255671 -0.867924\n H 5.222084 0.654322 0.807257\n H 3.223860 1.912541 0.801785\n H 3.007153 1.577362 -1.977466"
  },
  {
    "path": "test/qm7/4873.xyz",
    "content": "16\ncharge = 0\n C 1.043636 0.141850 0.065449\n C 2.532642 0.059210 0.142495\n N 3.136880 1.146114 0.425912\n O 4.513655 1.153131 0.501285\n C 5.190174 0.081252 -0.132278\n C 4.641020 -1.252405 0.311080\n C 3.173202 -1.280780 -0.072166\n H 0.713875 1.165932 0.234031\n H 0.581044 -0.511130 0.812227\n H 0.688595 -0.190347 -0.915385\n H 6.238126 0.216690 0.138709\n H 5.092977 0.190816 -1.222039\n H 4.757342 -1.342959 1.394491\n H 5.193180 -2.073771 -0.151261\n H 2.617708 -2.024705 0.507751\n H 3.046234 -1.567709 -1.123002"
  },
  {
    "path": "test/qm7/4874.xyz",
    "content": "14\ncharge = 0\n C 0.935259 -0.045855 -0.052138\n C 2.426724 -0.058217 -0.061639\n N 3.009795 1.077242 -0.069695\n O 4.381655 1.137109 -0.078663\n C 5.210460 -0.035610 -0.080197\n C 4.469011 -1.321346 -0.070093\n C 3.144347 -1.329746 -0.061298\n H 0.569381 0.979701 -0.053689\n H 0.550185 -0.561099 0.833362\n H 0.538895 -0.567790 -0.928692\n H 5.868257 0.032877 0.797089\n H 5.855819 0.026203 -0.967181\n H 5.053795 -2.235361 -0.070322\n H 2.575186 -2.251917 -0.053845"
  },
  {
    "path": "test/qm7/4875.xyz",
    "content": "13\ncharge = 0\n C 1.402327 0.091002 0.005068\n C 2.877162 0.015327 0.002295\n N 3.736175 0.982625 -0.000142\n C 4.934329 0.313164 -0.001895\n C 6.250600 1.000707 -0.004995\n N 4.815999 -0.981808 -0.000602\n O 3.447357 -1.186636 0.002204\n H 1.097629 1.134973 0.004771\n H 0.995484 -0.405811 0.888293\n H 0.992090 -0.407305 -0.875741\n H 6.095985 2.078034 -0.005410\n H 6.829371 0.723630 -0.887462\n H 6.832911 0.724806 0.875507"
  },
  {
    "path": "test/qm7/4876.xyz",
    "content": "14\ncharge = 0\n C 1.167150 -0.066918 -0.094047\n C 2.639668 -0.070953 0.098134\n N 3.222545 1.007876 0.449529\n O 4.607623 0.970377 0.596582\n C 5.225855 -0.045287 -0.158151\n C 4.584437 -1.366600 0.163526\n O 3.195682 -1.278047 -0.128007\n H 0.777395 0.929782 0.099059\n H 0.697748 -0.784230 0.583352\n H 0.920189 -0.364933 -1.115858\n H 6.281964 -0.033211 0.115416\n H 5.128294 0.169916 -1.230669\n H 4.716269 -1.607778 1.222666\n H 4.982070 -2.181383 -0.443721"
  },
  {
    "path": "test/qm7/4877.xyz",
    "content": "14\ncharge = 0\n C 1.192386 0.031828 -0.170654\n C 2.665422 0.021542 0.055309\n N 3.235229 1.145920 0.244826\n O 4.610194 1.123144 0.429804\n C 5.223453 -0.013419 -0.104985\n O 4.715953 -1.189469 0.439603\n C 3.358487 -1.305985 0.097172\n H 0.824193 1.056638 -0.159667\n H 0.676268 -0.541945 0.604984\n H 0.943043 -0.424843 -1.133318\n H 6.277833 0.055572 0.157317\n H 5.085150 -0.010388 -1.198668\n H 2.882977 -1.927308 0.862244\n H 3.232813 -1.824876 -0.866766"
  },
  {
    "path": "test/qm7/4878.xyz",
    "content": "12\ncharge = 0\n C 1.121159 -0.064340 0.042495\n C 2.591634 0.028354 -0.108570\n N 3.299633 -1.016520 -0.289675\n O 4.651389 -0.647202 -0.400254\n C 4.790581 0.705373 -0.280981\n O 5.845942 1.250255 -0.341620\n C 3.406965 1.268490 -0.073999\n H 0.802821 -1.103919 -0.026232\n H 0.617322 0.516710 -0.734930\n H 0.807239 0.343369 1.007424\n H 3.156380 1.979747 -0.865387\n H 3.346236 1.806382 0.875719"
  },
  {
    "path": "test/qm7/4879.xyz",
    "content": "13\ncharge = 0\n C 1.012611 0.185646 -0.052219\n C 2.489979 0.060737 -0.054299\n N 3.282237 1.089738 -0.061463\n O 4.540296 0.599643 -0.061114\n N 4.541994 -0.750484 -0.053671\n C 3.296036 -1.116732 -0.049316\n C 2.877936 -2.539173 -0.040685\n H 0.725796 1.236258 -0.057459\n H 0.581989 -0.289961 0.832415\n H 0.578688 -0.299650 -0.929951\n H 3.753605 -3.186689 -0.038774\n H 2.271953 -2.773168 -0.919460\n H 2.275291 -2.763455 0.842906"
  },
  {
    "path": "test/qm7/4880.xyz",
    "content": "16\ncharge = 0\n C 1.018411 -0.098913 -0.005261\n C 2.506346 0.003243 -0.114465\n O 3.061729 -0.090868 -1.422107\n C 3.177406 1.144904 -0.732601\n C 4.544996 1.572132 -0.348150\n C 5.182210 2.691526 -1.067683\n N 4.726304 2.862770 0.307674\n H 0.694953 -1.136342 -0.120553\n H 0.532291 0.498682 -0.778577\n H 0.681791 0.252421 0.973589\n H 3.074524 -0.549329 0.634511\n H 2.547569 1.942819 -1.135378\n H 5.173306 0.777328 0.044281\n H 4.616146 3.158387 -1.868451\n H 6.258322 2.705891 -1.199658\n H 3.848114 3.372440 0.328921"
  },
  {
    "path": "test/qm7/4881.xyz",
    "content": "18\ncharge = 0\n C 0.566061 0.107663 -0.434860\n C 1.945345 0.177138 0.140257\n O 2.742255 -0.996284 0.032826\n C 3.148781 0.165158 -0.686146\n C 4.437789 0.799153 -0.261726\n C 5.650493 0.005601 -0.718580\n N 6.876472 0.646676 -0.270681\n H -0.096568 -0.462206 0.221350\n H 0.580569 -0.378232 -1.411996\n H 0.146475 1.110895 -0.548038\n H 2.025028 0.663860 1.113009\n H 3.002143 0.074167 -1.764198\n H 4.463688 0.895524 0.826977\n H 4.483732 1.813586 -0.678718\n H 5.596151 -0.136108 -1.810765\n H 5.602857 -0.990880 -0.270454\n H 7.001866 1.537065 -0.737574\n H 7.682084 0.078915 -0.500181"
  },
  {
    "path": "test/qm7/4882.xyz",
    "content": "18\ncharge = 0\n C 1.178878 0.032300 0.206620\n C 2.552783 -0.179221 -0.346059\n O 2.662609 -0.769589 -1.640608\n C 3.146566 0.561585 -1.460753\n C 2.403793 1.635555 -2.201456\n C 4.652258 0.656037 -1.533117\n N 5.137532 1.890414 -0.931224\n H 0.761491 -0.918676 0.547573\n H 0.498418 0.450860 -0.534082\n H 1.219513 0.707094 1.065767\n H 3.261351 -0.592762 0.373320\n H 1.329912 1.457547 -2.197571\n H 2.733808 1.666532 -3.244331\n H 2.591725 2.614060 -1.751911\n H 4.950867 0.523910 -2.585912\n H 5.068647 -0.188095 -0.978959\n H 4.961776 2.680409 -1.539443\n H 6.139585 1.845430 -0.799953"
  },
  {
    "path": "test/qm7/4883.xyz",
    "content": "14\ncharge = 0\n C 0.854290 0.043114 -0.035620\n C 2.322080 0.271318 0.123985\n O 3.194253 -0.618523 -0.573846\n C 3.168243 0.736955 -0.968894\n C 4.447439 1.500785 -0.718226\n C 4.242882 2.938754 -0.792689\n N 4.059151 4.071448 -0.857177\n H 0.530631 -0.806512 0.569999\n H 0.606087 -0.163158 -1.077917\n H 0.296026 0.924031 0.290504\n H 2.660375 0.496626 1.135604\n H 2.702947 0.924291 -1.935757\n H 5.202701 1.214631 -1.456899\n H 4.842695 1.242638 0.267633"
  },
  {
    "path": "test/qm7/4884.xyz",
    "content": "15\ncharge = 0\n C 1.050557 0.125347 -0.108295\n C 2.544209 0.179792 -0.049786\n O 3.256174 -0.741584 -0.858697\n C 3.353009 0.649079 -1.178155\n C 4.671032 1.265091 -0.987016\n N 5.099345 2.115296 -1.826533\n N 6.279622 2.730790 -1.587667\n H 0.674941 -0.726708 0.463989\n H 0.709358 0.023385 -1.139777\n H 0.618279 1.035036 0.316170\n H 2.971671 0.301333 0.946624\n H 2.841624 0.949347 -2.090235\n H 5.250869 0.959119 -0.106995\n H 6.930745 2.223657 -0.995287\n H 6.699466 3.052741 -2.444550"
  },
  {
    "path": "test/qm7/4885.xyz",
    "content": "15\ncharge = 0\n C 1.095827 -0.362806 -0.032232\n C 2.529736 -0.054798 -0.317813\n O 2.892186 0.115911 -1.682705\n C 2.961429 1.250508 -0.828606\n C 4.317213 1.799369 -0.524323\n N 5.337834 0.944633 -0.809674\n N 4.522075 2.937516 0.010618\n H 0.879698 -1.412012 -0.247649\n H 0.436874 0.256779 -0.642716\n H 0.872217 -0.182179 1.022084\n H 3.267506 -0.614104 0.255833\n H 2.199440 2.005956 -1.010535\n H 5.161519 0.249786 -1.516063\n H 6.265217 1.330223 -0.753819\n H 3.641749 3.413219 0.186909"
  },
  {
    "path": "test/qm7/4886.xyz",
    "content": "14\ncharge = 0\n C 0.937489 0.394035 -0.165938\n C 2.415643 0.562815 -0.014819\n O 3.190164 -0.629063 0.082471\n C 3.350974 0.196239 -1.070814\n C 4.667804 0.848778 -1.229979\n N 4.828892 2.045040 -0.849222\n O 6.116809 2.484367 -1.060958\n H 0.483640 0.132264 0.792874\n H 0.706615 -0.396631 -0.881935\n H 0.482222 1.325562 -0.511589\n H 2.740769 1.345577 0.667044\n H 2.950188 -0.250418 -1.980958\n H 5.490248 0.286024 -1.675465\n H 6.098144 3.388213 -0.733601"
  },
  {
    "path": "test/qm7/4887.xyz",
    "content": "14\ncharge = 0\n C 1.096521 -0.118719 0.050795\n C 2.539555 0.147383 -0.228962\n O 2.994295 -0.080962 -1.557833\n C 2.976012 1.257485 -1.080595\n C 4.296406 1.931646 -0.847366\n N 5.366116 1.122826 -1.001857\n O 4.350037 3.098610 -0.521868\n H 0.918700 -1.191628 0.156118\n H 0.469910 0.258218 -0.758824\n H 0.797200 0.367219 0.982475\n H 3.244644 -0.188148 0.530974\n H 2.222202 1.908943 -1.514558\n H 5.239351 0.206377 -1.396138\n H 6.286760 1.512029 -0.900842"
  },
  {
    "path": "test/qm7/4888.xyz",
    "content": "18\ncharge = 0\n C 0.928578 0.003488 0.136536\n C 2.402236 -0.210738 -0.059737\n O 3.198779 0.886190 0.439736\n C 4.042587 -0.008083 1.172087\n C 3.143297 -1.203012 0.848035\n C 3.774341 -2.410756 0.201574\n N 2.745207 -3.315650 -0.287795\n H 0.591807 0.880215 -0.421989\n H 0.697132 0.160253 1.192921\n H 0.376010 -0.868019 -0.223633\n H 2.621988 -0.388632 -1.121168\n H 4.133193 0.280477 2.223457\n H 5.046977 -0.072988 0.733125\n H 2.528756 -1.507529 1.701678\n H 4.478677 -2.874618 0.911856\n H 4.369387 -2.080001 -0.656722\n H 2.225867 -3.713186 0.485964\n H 3.154689 -4.088612 -0.796526"
  },
  {
    "path": "test/qm7/4889.xyz",
    "content": "18\ncharge = 0\n C 0.976505 0.154698 -0.115057\n C 2.469872 0.091018 0.020241\n O 2.930761 0.256232 1.330605\n C 3.273381 -0.808142 -0.875812\n C 3.336704 0.689865 -1.037433\n C 4.595445 1.436324 -0.699183\n N 4.332227 2.865947 -0.599383\n H 0.496750 -0.653823 0.446679\n H 0.672375 0.060231 -1.159601\n H 0.605571 1.107043 0.270869\n H 2.717021 -0.542975 1.820232\n H 2.765213 -1.399643 -1.628368\n H 4.140888 -1.281130 -0.428611\n H 2.799280 1.090718 -1.893607\n H 5.368446 1.181718 -1.442488\n H 4.954975 1.089539 0.271976\n H 4.143640 3.255713 -1.515247\n H 5.142647 3.351169 -0.236224"
  },
  {
    "path": "test/qm7/4890.xyz",
    "content": "18\ncharge = 0\n C 0.998842 0.155944 0.000649\n C 2.492168 -0.002214 -0.012061\n O 3.181607 1.006424 0.743756\n C 4.134460 0.043859 1.210095\n C 3.229305 -1.120336 0.783416\n C 2.433324 -1.693631 1.935224\n N 3.889574 -2.188203 0.077554\n H 0.718083 1.097854 -0.477018\n H 0.604946 0.160267 1.017881\n H 0.524657 -0.656077 -0.557765\n H 2.857165 0.000179 -1.052773\n H 4.351543 0.154179 2.276267\n H 5.071294 0.088057 0.639029\n H 1.992754 -0.901414 2.542121\n H 3.089407 -2.293211 2.569848\n H 1.623211 -2.336491 1.577216\n H 4.321748 -1.856910 -0.776426\n H 3.240021 -2.925067 -0.168422"
  },
  {
    "path": "test/qm7/4891.xyz",
    "content": "14\ncharge = 0\n C 1.040843 -0.022080 0.017598\n C 2.530634 -0.160139 -0.077071\n O 3.247165 0.880258 0.608638\n C 4.142345 -0.062421 1.199823\n C 3.232906 -1.233391 0.788922\n C 3.825024 -2.370739 0.125317\n N 4.301039 -3.266233 -0.417563\n H 0.717698 0.893452 -0.482492\n H 0.719881 0.022543 1.060405\n H 0.551052 -0.868344 -0.470785\n H 2.855542 -0.220542 -1.123400\n H 4.271866 0.099805 2.271472\n H 5.117813 -0.075600 0.702793\n H 2.595102 -1.573288 1.607236"
  },
  {
    "path": "test/qm7/4892.xyz",
    "content": "16\ncharge = 0\n C 1.022257 0.425383 0.432508\n C 2.252909 -0.170740 -0.205496\n O 1.902822 -1.411756 -0.808873\n C 2.851325 -1.695396 -1.820382\n C 3.261754 -0.350247 -2.363400\n N 2.186602 0.597979 -2.610622\n C 2.876848 0.627360 -1.330031\n H 0.597853 -0.267384 1.161139\n H 0.261112 0.642058 -0.320312\n H 1.274783 1.354964 0.947070\n H 3.026354 -0.335269 0.562836\n H 2.369073 -2.348716 -2.552900\n H 3.730303 -2.216815 -1.412789\n H 4.147558 -0.260842 -2.981774\n H 1.285798 0.135421 -2.511920\n H 3.447750 1.520501 -1.101945"
  },
  {
    "path": "test/qm7/4893.xyz",
    "content": "14\ncharge = 0\n C 1.171401 0.051869 0.188218\n C 2.354379 -0.053914 -0.404176\n O 2.703878 -1.134202 -1.166936\n C 4.124456 -1.210104 -1.270008\n C 4.630075 0.173334 -0.965918\n N 4.023963 1.263544 -1.698507\n C 3.477659 0.904391 -0.388018\n H 0.445033 -0.747848 0.137169\n H 0.917096 0.957097 0.721120\n H 4.366650 -1.560095 -2.277081\n H 4.513307 -1.931410 -0.541630\n H 5.652038 0.312591 -0.633620\n H 3.420190 0.917307 -2.439689\n H 3.549274 1.649631 0.393174"
  },
  {
    "path": "test/qm7/4894.xyz",
    "content": "14\ncharge = 0\n C 1.012216 -0.046248 0.059796\n C 2.477282 0.138314 0.056166\n C 3.284714 1.237207 0.058183\n N 2.923550 2.563454 0.064508\n C 4.629302 0.745123 0.052160\n C 4.534636 -0.604092 0.046986\n O 3.249870 -0.993496 0.049269\n H 0.509862 0.922935 0.064867\n H 0.671250 -0.597891 0.942036\n H 0.666091 -0.591292 -0.824530\n H 1.963476 2.840971 0.069774\n H 3.620826 3.278576 0.066441\n H 5.537621 1.327811 0.051769\n H 5.273723 -1.388272 0.041587"
  },
  {
    "path": "test/qm7/4895.xyz",
    "content": "18\ncharge = 0\n C 1.016087 0.126570 0.353292\n C 2.400980 -0.134546 -0.200126\n O 3.264838 0.945009 0.156999\n C 4.374138 0.462520 0.892142\n C 3.927070 -0.868737 1.467135\n C 3.062301 -1.420450 0.337668\n N 3.883839 -2.155746 -0.612055\n H 0.665601 1.112537 0.042866\n H 1.021803 0.098518 1.446136\n H 0.305930 -0.621312 -0.009689\n H 2.352688 -0.183763 -1.296231\n H 4.632546 1.203417 1.652203\n H 5.248392 0.342279 0.234317\n H 3.324477 -0.704484 2.363455\n H 4.747153 -1.542935 1.715393\n H 2.301748 -2.108989 0.714722\n H 4.614967 -1.561157 -0.986046\n H 3.326842 -2.458522 -1.402300"
  },
  {
    "path": "test/qm7/4896.xyz",
    "content": "18\ncharge = 0\n C 0.837889 0.017002 -0.020746\n C 2.344922 0.065092 -0.003320\n O 2.870870 0.047178 -1.321088\n C 3.057874 1.120161 0.868963\n C 4.125397 0.065812 1.217684\n C 3.129217 -1.024393 0.793690\n N 3.650167 -2.194523 0.150561\n H 0.418744 0.896261 -0.522181\n H 0.433450 -0.010188 0.993871\n H 0.493349 -0.870946 -0.557655\n H 2.596019 0.854051 -1.765060\n H 2.453675 1.401333 1.734631\n H 3.387480 2.027072 0.357749\n H 4.508084 0.032123 2.238122\n H 4.965827 0.104471 0.522762\n H 2.523830 -1.328229 1.653170\n H 4.029460 -1.939050 -0.754346\n H 2.922146 -2.878718 -0.013517"
  },
  {
    "path": "test/qm7/4897.xyz",
    "content": "16\ncharge = 0\n C 1.009158 -0.001725 0.133750\n C 2.510571 -0.057998 -0.015067\n O 2.846938 -1.187979 -0.851331\n C 3.284658 -0.680640 -2.026166\n C 3.422601 0.639937 -2.065743\n C 3.114217 1.195069 -0.706708\n N 4.299849 1.786830 -0.109950\n H 0.622413 -0.937986 0.539537\n H 0.539856 0.175665 -0.837268\n H 0.725969 0.811512 0.807236\n H 2.991484 -0.230162 0.952583\n H 3.473701 -1.417507 -2.795789\n H 3.772486 1.222617 -2.903414\n H 2.353379 1.983427 -0.746572\n H 5.048415 1.105875 -0.061562\n H 4.113496 2.117566 0.829487"
  },
  {
    "path": "test/qm7/4898.xyz",
    "content": "18\ncharge = 0\n C 0.899753 0.154764 0.135148\n C 2.380684 -0.007232 -0.062704\n O 3.153261 1.022707 0.577887\n C 4.086706 0.062309 1.111930\n C 5.428462 0.114406 0.425742\n C 3.144671 -1.092627 0.721912\n N 3.714762 -2.253338 0.099491\n H 0.546658 1.083094 -0.320230\n H 0.654443 0.180585 1.199529\n H 0.360775 -0.675690 -0.330305\n H 2.618741 -0.050489 -1.137525\n H 4.212010 0.209043 2.190137\n H 5.330140 0.021481 -0.658888\n H 6.073238 -0.690522 0.786299\n H 5.914591 1.069701 0.634230\n H 2.560591 -1.419510 1.585974\n H 4.129986 -2.033941 -0.796815\n H 3.022647 -2.975451 -0.047402"
  },
  {
    "path": "test/qm7/4899.xyz",
    "content": "18\ncharge = 0\n C 1.031142 -0.092384 0.069217\n C 2.545204 -0.045915 -0.023017\n O 2.947398 0.020991 -1.389981\n C 3.175749 1.099367 0.784093\n C 4.503936 0.506980 1.244121\n N 4.201944 -0.881904 1.571375\n C 3.239492 -1.305895 0.558190\n H 0.583833 0.832794 -0.309723\n H 0.703874 -0.216726 1.104389\n H 0.641526 -0.925316 -0.520560\n H 2.509556 0.776167 -1.792878\n H 2.554981 1.332456 1.655971\n H 3.268310 2.008412 0.184066\n H 4.951008 1.020740 2.096916\n H 5.228082 0.527017 0.422968\n H 3.763287 -0.912686 2.483865\n H 2.526183 -2.017126 0.978799\n H 3.757605 -1.800373 -0.268211"
  },
  {
    "path": "test/qm7/4900.xyz",
    "content": "18\ncharge = 0\n C 0.829433 -0.044838 0.055683\n C 2.335966 -0.064956 -0.027954\n O 2.767270 -0.157546 -1.380779\n C 3.129633 1.016929 0.742296\n C 4.151651 -0.056327 1.169225\n N 5.376566 0.015091 0.403153\n C 3.106943 -1.134415 0.765335\n H 0.423235 0.837962 -0.450275\n H 0.493010 -0.015515 1.094426\n H 0.410707 -0.933788 -0.422158\n H 2.437349 0.615052 -1.850007\n H 2.567990 1.418142 1.588421\n H 3.526550 1.843534 0.148503\n H 4.411810 -0.047974 2.229974\n H 5.157417 -0.037815 -0.586186\n H 5.971842 -0.777033 0.616326\n H 2.529573 -1.500557 1.617469\n H 3.468454 -1.980457 0.177957"
  },
  {
    "path": "test/qm7/4901.xyz",
    "content": "14\ncharge = 0\n C 1.273294 -0.048776 -0.259344\n C 2.710075 -0.090314 0.220442\n O 3.449418 1.045085 -0.131392\n C 3.619045 1.141337 -1.522559\n C 3.826169 -0.199355 -2.133098\n N 3.730271 -1.314721 -1.532452\n O 3.355028 -1.279404 -0.206806\n H 0.801680 0.875956 0.078263\n H 0.728664 -0.896329 0.157757\n H 1.202102 -0.106368 -1.346343\n H 2.752389 -0.144440 1.309369\n H 4.507750 1.756688 -1.691634\n H 2.774305 1.659094 -2.004009\n H 4.121311 -0.268753 -3.176595"
  },
  {
    "path": "test/qm7/4902.xyz",
    "content": "13\ncharge = 0\n C 0.861994 -0.127952 -0.062700\n C 2.319303 0.096248 -0.063249\n C 3.131725 1.187239 -0.066383\n N 2.841677 2.521347 -0.070259\n N 4.450016 0.777858 -0.065061\n C 4.383078 -0.508221 -0.061290\n O 3.147975 -1.007064 -0.059931\n H 0.339822 0.830497 -0.065357\n H 0.531408 -0.680776 0.822509\n H 0.531466 -0.685660 -0.944864\n H 1.901280 2.858062 -0.072070\n H 3.599027 3.174941 -0.072697\n H 5.201817 -1.211137 -0.059148"
  },
  {
    "path": "test/qm7/4903.xyz",
    "content": "11\ncharge = 0\n C 1.033180 -0.100026 -0.005528\n C 2.341734 -0.022008 -0.174527\n O 3.130460 -1.116541 -0.491376\n C 4.382571 -0.621650 -0.573946\n N 4.561166 0.619648 -0.365245\n C 3.270060 1.127769 -0.088312\n N 2.940457 2.316669 0.181858\n H 0.499850 -1.035433 -0.106821\n H 0.493336 0.804098 0.240524\n H 5.147342 -1.348525 -0.818190\n H 3.766424 2.913199 0.178253"
  },
  {
    "path": "test/qm7/4904.xyz",
    "content": "17\ncharge = 0\n C 0.943740 0.117086 -0.113802\n C 2.438567 0.060948 -0.039782\n O 2.968750 0.156812 1.252022\n C 3.248624 -0.765908 -1.027345\n N 2.700797 -1.532063 -2.102461\n C 3.295971 0.726751 -1.085137\n N 4.509331 1.427394 -0.795392\n H 0.487491 -0.723805 0.421463\n H 0.597460 0.074876 -1.148195\n H 0.573692 1.041721 0.335688\n H 2.804573 -0.673281 1.709163\n H 4.132682 -1.210405 -0.570013\n H 2.343469 -0.953353 -2.847841\n H 1.972211 -2.165745 -1.803123\n H 2.742240 1.167685 -1.911019\n H 4.985216 0.971362 -0.025953\n H 4.293706 2.364034 -0.471794"
  },
  {
    "path": "test/qm7/4905.xyz",
    "content": "12\ncharge = 0\n C 1.028823 -0.100892 0.061604\n C 2.491888 0.085233 0.061091\n C 3.332336 1.151277 0.057863\n O 3.084102 2.473061 0.053817\n N 4.634905 0.729799 0.059207\n C 4.544127 -0.553789 0.063115\n O 3.293642 -1.029938 0.064530\n H 0.525275 0.868251 0.058762\n H 0.688431 -0.645304 0.947324\n H 0.688454 -0.650487 -0.820919\n H 2.134427 2.618887 0.053252\n H 5.346200 -1.275277 0.065353"
  },
  {
    "path": "test/qm7/4906.xyz",
    "content": "10\ncharge = 0\n C 1.190362 -0.049890 0.083234\n C 2.497254 0.006105 -0.101397\n O 3.285585 -1.085249 -0.395197\n C 4.534073 -0.577331 -0.497892\n N 4.711190 0.670234 -0.321847\n C 3.419131 1.182496 -0.047319\n O 3.132518 2.322100 0.179982\n H 0.636647 -0.976946 0.014995\n H 0.669768 0.871359 0.309764\n H 5.299272 -1.308368 -0.729823"
  },
  {
    "path": "test/qm7/4907.xyz",
    "content": "16\ncharge = 0\n C 0.893921 -0.008912 -0.012355\n C 2.387272 -0.106101 0.019282\n O 2.952426 0.022672 1.297224\n C 3.155669 -0.975675 -0.963605\n N 2.529072 -1.731084 -1.998127\n C 3.244898 0.527120 -1.029617\n O 4.399519 1.184750 -0.652357\n H 0.432615 -0.838567 0.534089\n H 0.519782 -0.030706 -1.037169\n H 0.568146 0.924426 0.451808\n H 3.003479 -0.846027 1.705686\n H 4.044396 -1.430426 -0.525703\n H 2.349411 -1.188416 -2.829845\n H 1.675686 -2.186161 -1.707312\n H 2.740812 1.008110 -1.864510\n H 4.445395 1.117397 0.310312"
  },
  {
    "path": "test/qm7/4908.xyz",
    "content": "14\ncharge = 0\n C 1.022377 0.066699 0.223751\n C 2.510276 0.151784 -0.014105\n O 2.840220 0.168366 -1.370671\n C 3.277206 1.183429 0.870324\n N 3.877506 0.046755 1.552577\n C 3.319331 -0.919544 0.771854\n O 3.413474 -2.112554 0.741628\n H 0.512202 0.929666 -0.218011\n H 0.791994 0.049637 1.290519\n H 0.629575 -0.847044 -0.226839\n H 2.114154 0.558377 -1.864402\n H 2.660886 1.821509 1.509542\n H 3.983578 1.784159 0.293594\n H 4.538533 -0.013468 2.310228"
  },
  {
    "path": "test/qm7/4909.xyz",
    "content": "11\ncharge = 0\n C 0.916826 0.152310 -0.017379\n C 2.246872 0.120680 -0.018564\n O 2.967897 1.294416 -0.020011\n C 4.307124 1.184998 -0.021162\n N 5.005786 0.128814 -0.021086\n N 4.335172 -1.100789 -0.019636\n C 3.059139 -1.078507 -0.018488\n H 0.371792 1.086168 -0.017518\n H 0.365857 -0.777495 -0.016249\n H 4.786159 2.157939 -0.022260\n H 2.546766 -2.037233 -0.017368"
  },
  {
    "path": "test/qm7/4910.xyz",
    "content": "13\ncharge = 0\n C 0.952637 0.113816 0.029360\n C 2.478373 0.120971 0.082655\n O 2.957550 0.087888 1.407292\n C 3.043180 1.224857 -0.776984\n N 3.669665 0.801089 -1.796459\n N 3.668021 -0.645815 -1.759191\n C 3.049024 -1.018625 -0.716005\n H 0.556612 1.012177 0.512147\n H 0.570956 -0.762282 0.556580\n H 0.590866 0.095557 -1.000402\n H 2.479829 0.744895 1.921891\n H 2.917563 2.287970 -0.595284\n H 2.925713 -2.067596 -0.469400"
  },
  {
    "path": "test/qm7/4911.xyz",
    "content": "15\ncharge = 0\n C 1.057585 -0.050956 -0.079560\n C 2.575443 -0.132396 -0.016618\n O 3.146461 0.023969 -1.300122\n C 3.071640 -1.391426 0.713007\n N 3.223350 -0.913069 2.085226\n N 3.478640 0.440718 2.057492\n C 3.127456 0.906598 0.927094\n H 0.658030 -0.839386 -0.727330\n H 0.740963 0.917838 -0.471495\n H 0.627389 -0.184768 0.915154\n H 2.568386 -0.394847 -1.943441\n H 4.031471 -1.685156 0.269325\n H 2.371711 -2.227673 0.659534\n H 3.910425 -1.386907 2.652705\n H 3.172959 1.967280 0.714541"
  },
  {
    "path": "test/qm7/4912.xyz",
    "content": "13\ncharge = 0\n C 1.090232 0.213510 -0.119921\n C 2.576955 0.050916 0.130028\n O 3.305717 1.197804 -0.340450\n C 3.567560 1.151579 -1.651028\n N 3.657200 0.110890 -2.378066\n N 3.656620 -1.115641 -1.707582\n C 3.153782 -1.155656 -0.543346\n H 0.723241 1.128037 0.349558\n H 0.550865 -0.635979 0.305688\n H 0.877433 0.249938 -1.190050\n H 2.776942 0.013605 1.202770\n H 3.742779 2.131018 -2.086181\n H 3.178775 -2.109111 -0.019729"
  },
  {
    "path": "test/qm7/4913.xyz",
    "content": "14\ncharge = 0\n C 0.965979 0.066587 0.033267\n C 2.434639 -0.153351 -0.174236\n O 3.248124 0.878180 0.466555\n C 4.012997 -0.042192 1.117980\n O 4.984850 0.150029 1.765679\n C 3.168115 -1.231136 0.660620\n N 3.852887 -2.353786 0.113624\n H 0.639241 0.997903 -0.433395\n H 0.727881 0.114052 1.098511\n H 0.398196 -0.753663 -0.413838\n H 2.698425 -0.201060 -1.235159\n H 2.535757 -1.561322 1.491167\n H 4.446166 -2.110430 -0.667712\n H 3.224753 -3.095101 -0.161454"
  },
  {
    "path": "test/qm7/4914.xyz",
    "content": "12\ncharge = 0\n C 1.031382 0.017674 0.071762\n C 2.361691 0.060904 0.128896\n O 3.022827 1.194563 0.480912\n C 4.363714 1.138679 0.062353\n O 5.033538 0.027109 0.573629\n N 4.456743 -1.170180 0.190482\n C 3.206604 -1.107688 -0.067196\n H 0.435069 0.897561 0.272660\n H 0.531816 -0.915298 -0.147852\n H 4.867623 2.019158 0.454136\n H 4.400860 1.104780 -1.035644\n H 2.750124 -2.040981 -0.378138"
  },
  {
    "path": "test/qm7/4915.xyz",
    "content": "14\ncharge = 0\n C 1.038621 -0.116300 -0.109979\n C 2.548732 -0.106260 0.048737\n O 3.179642 0.161956 -1.195290\n C 3.108358 -1.351099 0.745248\n O 3.993337 -0.878338 1.767816\n N 3.838522 0.477349 1.907134\n C 3.051707 0.924598 1.020055\n H 0.727732 -0.939572 -0.762040\n H 0.699759 0.821207 -0.555332\n H 0.539678 -0.245718 0.851498\n H 2.691437 -0.292095 -1.888412\n H 3.677113 -1.976416 0.055638\n H 2.321607 -1.940836 1.224807\n H 2.837145 1.984123 0.971518"
  },
  {
    "path": "test/qm7/4916.xyz",
    "content": "14\ncharge = 0\n C 1.042263 0.089603 -0.041973\n C 2.548026 -0.096250 0.038790\n O 3.249209 1.078143 -0.330500\n C 3.603924 1.022819 -1.673533\n O 4.489278 -0.028103 -1.951711\n N 3.976629 -1.265292 -1.617479\n C 3.050856 -1.267797 -0.745680\n H 0.740186 0.916847 0.601936\n H 0.522829 -0.813901 0.286407\n H 0.728149 0.308655 -1.064483\n H 2.824531 -0.284366 1.083791\n H 4.131066 1.941776 -1.923592\n H 2.711527 0.894963 -2.306046\n H 2.653607 -2.252697 -0.514134"
  },
  {
    "path": "test/qm7/4917.xyz",
    "content": "16\ncharge = 0\n C 1.099084 0.023022 0.044560\n C 2.602652 -0.019631 -0.103114\n O 2.963157 -1.149635 -0.933232\n N 3.382143 -0.701288 -2.163281\n C 3.492236 0.562416 -2.145016\n C 3.198711 1.196352 -0.820657\n C 4.450333 1.773764 -0.168081\n H 0.728085 -0.914496 0.461535\n H 0.624501 0.178762 -0.927345\n H 0.804363 0.838720 0.710368\n H 3.081672 -0.186406 0.866020\n H 3.824828 1.074592 -3.039512\n H 2.447713 1.986848 -0.923731\n H 5.210668 0.999975 -0.039969\n H 4.215778 2.190045 0.814689\n H 4.880657 2.572869 -0.776215"
  },
  {
    "path": "test/qm7/4918.xyz",
    "content": "14\ncharge = 0\n C 0.979311 0.132120 0.185958\n C 2.464553 0.051995 -0.089647\n O 2.728397 -1.046621 -0.991847\n N 3.362777 -0.593351 -2.114159\n C 3.548594 0.668804 -2.030541\n C 3.043074 1.242311 -0.800523\n C 3.077097 2.514632 -0.410933\n H 0.622187 -0.799445 0.627682\n H 0.431307 0.316827 -0.739340\n H 0.773541 0.949065 0.881523\n H 3.015457 -0.162514 0.832826\n H 4.036441 1.190955 -2.842431\n H 3.523037 3.278114 -1.036750\n H 2.667207 2.832407 0.540482"
  },
  {
    "path": "test/qm7/4919.xyz",
    "content": "13\ncharge = 0\n C 1.017076 -0.043322 -0.016681\n C 2.481131 0.153100 -0.020818\n C 3.282384 1.254667 -0.018269\n N 2.949575 2.586006 -0.010732\n C 4.589396 0.700609 -0.025516\n N 4.568962 -0.602433 -0.031766\n O 3.255889 -0.955452 -0.028894\n H 0.503347 0.919218 -0.010582\n H 0.691676 -0.602620 0.864990\n H 0.685650 -0.594625 -0.901136\n H 1.995116 2.882623 -0.005059\n H 3.660188 3.288238 -0.009081\n H 5.539911 1.216101 -0.026346"
  },
  {
    "path": "test/qm7/4920.xyz",
    "content": "15\ncharge = 0\n C 1.083137 -0.016854 0.009436\n C 2.590534 -0.059295 -0.094994\n O 2.972111 -1.174647 -0.928440\n N 3.385990 -0.706304 -2.153085\n C 3.478167 0.559295 -2.126372\n C 3.200216 1.171757 -0.786472\n N 4.416227 1.749330 -0.248815\n H 0.698022 -0.958352 0.403457\n H 0.637058 0.150579 -0.974023\n H 0.769239 0.791948 0.674923\n H 3.049420 -0.226931 0.883723\n H 3.813045 1.092226 -3.006369\n H 2.458545 1.973338 -0.859016\n H 5.128806 1.040702 -0.122959\n H 4.248393 2.189495 0.646903"
  },
  {
    "path": "test/qm7/4921.xyz",
    "content": "12\ncharge = 0\n C 1.030310 -0.125425 0.035082\n C 2.496752 0.051111 0.030683\n C 3.313541 1.136574 0.032696\n O 3.041839 2.460858 0.039606\n C 4.617918 0.589576 0.025621\n N 4.585665 -0.711867 0.019860\n O 3.262578 -1.057531 0.022991\n H 0.525556 0.842917 0.040696\n H 0.700643 -0.679502 0.917694\n H 0.694537 -0.672418 -0.849640\n H 2.090561 2.596211 0.043907\n H 5.564890 1.109106 0.024613"
  },
  {
    "path": "test/qm7/4922.xyz",
    "content": "14\ncharge = 0\n C 0.942290 -0.040472 -0.059563\n C 2.450821 -0.052901 -0.149332\n O 2.864527 -1.184860 -0.947744\n N 3.285805 -0.745042 -2.174756\n C 3.337908 0.525683 -2.191994\n C 3.037629 1.161350 -0.868736\n O 4.189057 1.724464 -0.276191\n H 0.577748 -0.981165 0.354671\n H 0.499010 0.092113 -1.049520\n H 0.607644 0.776187 0.584727\n H 2.908291 -0.169184 0.836259\n H 3.665278 1.036488 -3.087979\n H 2.315878 1.977674 -0.931663\n H 4.903514 1.081763 -0.329591"
  },
  {
    "path": "test/qm7/4923.xyz",
    "content": "14\ncharge = 0\n C 0.974375 0.136243 -0.138584\n C 2.445076 -0.038908 0.200182\n O 3.214498 1.093435 -0.234670\n N 3.526132 1.181985 -1.568847\n C 3.656212 0.075428 -2.198390\n C 3.565055 -1.229254 -1.575435\n C 3.017444 -1.299197 -0.364961\n H 0.596211 1.066743 0.288745\n H 0.395938 -0.697114 0.268833\n H 0.825976 0.156643 -1.219876\n H 2.574269 -0.014142 1.285496\n H 3.929754 0.186111 -3.242364\n H 3.979602 -2.090838 -2.084583\n H 2.947157 -2.223935 0.196854"
  },
  {
    "path": "test/qm7/4924.xyz",
    "content": "14\ncharge = 0\n C 0.875885 -0.093010 0.213645\n C 2.255790 -0.008401 -0.363652\n O 2.571863 -1.159270 -1.118045\n N 3.317528 -0.722199 -2.229666\n C 3.142258 0.535673 -2.283911\n C 3.658110 1.431228 -3.335036\n O 2.380486 1.062617 -1.300243\n H 0.816110 -0.950866 0.885055\n H 0.143690 -0.213132 -0.585484\n H 0.650676 0.810226 0.782666\n H 3.020961 0.144762 0.416481\n H 4.222944 0.850727 -4.061404\n H 4.298966 2.201959 -2.901683\n H 2.826633 1.931777 -3.837134"
  },
  {
    "path": "test/qm7/4925.xyz",
    "content": "14\ncharge = 0\n C 0.864354 -0.006862 -0.224513\n C 2.352746 0.038162 0.109091\n C 2.697486 1.086763 1.100076\n C 3.190725 1.056457 2.364254\n C 3.262923 2.422488 2.722759\n N 2.851405 3.201427 1.764521\n O 2.493355 2.359235 0.737225\n H 0.663166 -0.783335 -0.964928\n H 0.527416 0.947488 -0.631870\n H 0.270209 -0.222331 0.665891\n H 2.929619 0.216566 -0.804418\n H 2.683430 -0.922551 0.509524\n H 3.461476 0.192367 2.947120\n H 3.601799 2.866636 3.647869"
  },
  {
    "path": "test/qm7/4926.xyz",
    "content": "12\ncharge = 0\n C 1.854433 -1.254457 -0.397640\n C 2.147240 -0.024145 0.016482\n C 2.921019 0.288118 1.195056\n C 3.301522 1.474832 1.745145\n C 4.037411 1.088077 2.885507\n N 4.095035 -0.207777 3.010975\n O 3.393084 -0.716181 1.948201\n H 1.267721 -1.412838 -1.293517\n H 2.190916 -2.130533 0.143859\n H 1.800024 0.839593 -0.541125\n H 3.086136 2.467093 1.386272\n H 4.528648 1.707809 3.621696"
  },
  {
    "path": "test/qm7/4927.xyz",
    "content": "10\ncharge = 0\n C 0.906377 -0.127972 0.044177\n C 2.104873 -0.049255 0.047033\n C 3.508588 0.056755 0.050379\n C 4.349567 1.126370 0.050129\n C 5.627893 0.529895 0.054726\n N 5.557538 -0.772173 0.057468\n O 4.228515 -1.080946 0.054770\n H -0.155854 -0.201545 0.041674\n H 4.084004 2.169401 0.047113\n H 6.598898 1.003551 0.056142"
  },
  {
    "path": "test/qm7/4928.xyz",
    "content": "14\ncharge = 0\n C 1.859046 0.651572 1.026437\n C 1.914322 -0.374126 0.190455\n C 3.066192 -1.309679 0.099619\n C 2.732923 -2.784182 0.333784\n C 3.481303 -3.396207 -0.805827\n N 3.917979 -2.556845 -1.649447\n O 3.602569 -1.279417 -1.248575\n H 0.992371 1.300074 1.073322\n H 2.682943 0.879549 1.695466\n H 1.086522 -0.582921 -0.483797\n H 3.868058 -0.984644 0.772914\n H 1.660452 -2.994484 0.249878\n H 3.062124 -3.139742 1.310847\n H 3.632305 -4.452850 -0.986375"
  },
  {
    "path": "test/qm7/4929.xyz",
    "content": "12\ncharge = 0\n C 0.997707 0.059273 0.157996\n C 2.194477 0.085357 0.079868\n C 3.647715 0.097606 -0.003827\n C 4.229125 -1.136644 -0.706253\n C 4.673729 -0.506192 -1.985717\n N 4.597454 0.757948 -2.002735\n O 4.092434 1.219471 -0.809242\n H -0.064908 0.047824 0.222378\n H 4.068808 0.244801 0.993147\n H 3.486834 -1.921851 -0.851970\n H 5.076703 -1.566603 -0.165057\n H 5.064732 -1.023500 -2.852078"
  },
  {
    "path": "test/qm7/4930.xyz",
    "content": "16\ncharge = 0\n C 3.224210 1.200604 0.032834\n C 2.514901 -0.140461 -0.023121\n C 3.449303 -1.321554 0.156454\n C 2.757959 -2.679802 0.043526\n C 3.305122 -3.140334 -1.267224\n N 4.207174 -2.391188 -1.749780\n O 4.432347 -1.326569 -0.910364\n H 2.521392 2.023253 -0.113770\n H 3.990063 1.266675 -0.741577\n H 3.711983 1.347804 1.000682\n H 1.996030 -0.257062 -0.981402\n H 1.748845 -0.197054 0.758973\n H 4.012980 -1.219103 1.088216\n H 1.667836 -2.593399 0.033377\n H 3.024301 -3.373389 0.846746\n H 3.018674 -4.033322 -1.807658"
  },
  {
    "path": "test/qm7/4932.xyz",
    "content": "12\ncharge = 0\n C 2.464891 -1.283131 0.439933\n C 2.259599 0.012995 0.232574\n C 3.060043 1.081198 0.806795\n N 2.756411 2.325804 0.525943\n O 3.661777 3.104585 1.191825\n C 4.501730 2.315937 1.867360\n C 4.187152 1.019267 1.675191\n H 1.829497 -2.029614 -0.019761\n H 3.268665 -1.645398 1.071457\n H 1.447213 0.347945 -0.404515\n H 5.268245 2.817636 2.437149\n H 4.676978 0.152565 2.084658"
  },
  {
    "path": "test/qm7/4933.xyz",
    "content": "10\ncharge = 0\n C 1.035465 0.002433 -0.029190\n C 2.235545 -0.008289 -0.028959\n C 3.651559 -0.069025 -0.028674\n N 4.378486 1.025526 -0.028687\n O 5.676418 0.606968 -0.028373\n C 5.718472 -0.727272 -0.028179\n C 4.468321 -1.233994 -0.028352\n H -0.028906 0.026223 -0.029391\n H 6.701277 -1.171838 -0.027924\n H 4.154253 -2.263232 -0.028270"
  },
  {
    "path": "test/qm7/4934.xyz",
    "content": "14\ncharge = 0\n C 1.985980 1.156048 -0.074997\n C 2.625513 0.016737 0.147592\n C 3.275699 -0.795746 -0.914976\n C 4.747107 -1.227838 -0.666997\n C 4.220854 -2.667252 -0.706874\n O 4.696043 -3.763175 -0.616878\n N 2.944798 -2.221059 -0.898175\n H 1.539026 1.724998 0.731458\n H 1.891172 1.563593 -1.077000\n H 2.703802 -0.379907 1.158495\n H 3.123227 -0.334303 -1.895805\n H 5.156618 -0.932027 0.298924\n H 5.449776 -0.979049 -1.461465\n H 2.072874 -2.711621 -1.024802"
  },
  {
    "path": "test/qm7/4935.xyz",
    "content": "16\ncharge = 0\n C 1.480489 -0.941088 0.278695\n C 2.534849 0.100601 -0.054752\n C 2.927974 0.100074 -1.515331\n C 4.172207 0.926218 -1.915435\n C 4.772024 -0.404288 -2.386605\n O 5.786531 -0.753286 -2.921419\n N 3.662082 -1.082232 -1.971707\n H 1.206625 -0.904697 1.334901\n H 1.843166 -1.951628 0.071226\n H 0.569349 -0.785467 -0.305988\n H 3.433443 -0.066197 0.549132\n H 2.164519 1.100482 0.197248\n H 2.055444 0.312874 -2.144361\n H 4.705757 1.388294 -1.084228\n H 4.027732 1.651962 -2.715149\n H 3.387719 -2.042530 -2.108337"
  },
  {
    "path": "test/qm7/4936.xyz",
    "content": "14\ncharge = 0\n C 2.669356 0.415317 -1.429912\n C 3.348032 -0.561505 -0.843216\n C 3.375321 -0.781447 0.610368\n C 3.546980 -2.175190 1.145404\n N 4.602058 -1.219831 1.247869\n C 5.827624 -1.341459 0.633902\n O 6.459765 -2.362070 0.560758\n H 2.661581 0.529932 -2.506760\n H 2.092815 1.130874 -0.852552\n H 3.923520 -1.263701 -1.444209\n H 2.787624 -0.083830 1.201378\n H 3.678795 -2.979863 0.428002\n H 3.052797 -2.447978 2.071720\n H 6.207351 -0.369859 0.270638"
  },
  {
    "path": "test/qm7/4937.xyz",
    "content": "16\ncharge = 0\n C 4.284263 -0.134914 -1.651804\n C 2.937606 0.018627 -0.963669\n C 2.711536 1.409722 -0.448234\n C 1.887151 1.694689 0.763131\n N 3.320607 1.769555 0.814228\n C 4.002482 2.942383 1.045978\n O 3.682515 3.782635 1.844151\n H 4.428467 -1.154177 -2.015278\n H 5.099995 0.092762 -0.961293\n H 4.371257 0.538439 -2.508966\n H 2.862807 -0.678080 -0.123408\n H 2.127645 -0.230768 -1.657615\n H 2.710156 2.193837 -1.205363\n H 1.438472 0.864886 1.299401\n H 1.346928 2.634345 0.818034\n H 4.932213 3.005069 0.450297"
  },
  {
    "path": "test/qm7/4938.xyz",
    "content": "14\ncharge = 0\n C 2.406317 -0.730320 -1.050386\n C 2.115622 0.308513 -0.280056\n C 3.120427 1.154130 0.407750\n C 2.920261 2.692190 0.354682\n N 2.788014 2.669378 1.803220\n C 2.945877 1.323189 1.942119\n O 2.947562 0.591976 2.889417\n H 1.628762 -1.325500 -1.514134\n H 3.433419 -1.026742 -1.238044\n H 1.073169 0.571094 -0.107663\n H 4.137601 0.843957 0.159764\n H 2.018015 3.012001 -0.172561\n H 3.782726 3.253496 -0.012521\n H 2.653219 3.397739 2.486514"
  },
  {
    "path": "test/qm7/4939.xyz",
    "content": "18\ncharge = 0\n C 3.477688 -0.542406 0.960022\n C 2.411297 -0.160775 -0.055582\n C 2.971756 0.584943 -1.233923\n C 2.141342 1.560871 -2.054902\n N 0.775880 1.897903 -1.783625\n C 3.231005 2.051346 -1.161236\n O 4.428069 2.522764 -1.691065\n H 3.046519 -1.077434 1.809600\n H 3.987925 0.345289 1.342142\n H 4.236533 -1.187528 0.509669\n H 1.641170 0.446621 0.431650\n H 1.899234 -1.063656 -0.408606\n H 3.711590 0.042847 -1.816736\n H 2.390165 1.574646 -3.112186\n H 0.660354 2.288425 -0.858905\n H 0.168105 1.091472 -1.855365\n H 2.908020 2.549560 -0.244273\n H 4.256439 3.367000 -2.117780"
  },
  {
    "path": "test/qm7/4940.xyz",
    "content": "16\ncharge = 0\n C 0.971088 0.250533 0.005824\n C 2.436902 -0.086297 0.228257\n C 2.952399 -1.114564 -0.759127\n C 4.372298 -1.688033 -0.533332\n N 3.753369 -2.997929 -0.392635\n C 2.470352 -2.563480 -0.550373\n O 1.410340 -3.125558 -0.513910\n H 0.617310 0.969322 0.747951\n H 0.351791 -0.645782 0.072306\n H 0.815650 0.689457 -0.983612\n H 2.581612 -0.466768 1.245998\n H 3.047280 0.820079 0.147809\n H 2.787332 -0.785635 -1.788969\n H 4.860911 -1.326230 0.375769\n H 5.056706 -1.602414 -1.380801\n H 4.128060 -3.908901 -0.179752"
  },
  {
    "path": "test/qm7/4941.xyz",
    "content": "14\ncharge = 0\n C 1.012324 -0.119260 0.074673\n C 2.507899 0.077692 -0.155146\n C 2.990883 -0.489617 -1.433348\n C 3.540005 0.017513 -2.559868\n N 3.793878 -1.004787 -3.455509\n C 3.394560 -2.060202 -2.843317\n O 2.893982 -1.839880 -1.613449\n H 0.711498 0.308885 1.032955\n H 0.754768 -1.179831 0.083024\n H 0.429555 0.362845 -0.712923\n H 3.069000 -0.371136 0.672150\n H 2.753992 1.142366 -0.156549\n H 3.771677 1.045982 -2.787440\n H 3.411469 -3.082461 -3.188354"
  },
  {
    "path": "test/qm7/4942.xyz",
    "content": "12\ncharge = 0\n C 0.909359 0.051358 -0.138560\n C 2.167953 0.088488 0.295669\n C 2.939930 -1.045785 0.722193\n C 4.210142 -1.186793 1.185151\n N 4.459331 -2.513571 1.455760\n C 3.357646 -3.105120 1.153146\n O 2.387085 -2.293238 0.701879\n H 0.400453 0.957197 -0.441618\n H 0.357354 -0.878775 -0.202495\n H 2.697805 1.034577 0.349662\n H 4.954181 -0.421191 1.338891\n H 3.123961 -4.156635 1.217123"
  },
  {
    "path": "test/qm7/4943.xyz",
    "content": "10\ncharge = 0\n C 0.903774 -0.052957 0.065604\n C 2.104790 -0.000960 0.067757\n C 3.504854 0.088117 0.070159\n C 4.380223 1.127972 0.067933\n N 5.664512 0.641385 0.072289\n C 5.518488 -0.638162 0.076849\n O 4.246551 -1.061280 0.075965\n H -0.159712 -0.100804 0.063702\n H 4.159019 2.182886 0.063504\n H 6.284589 -1.398097 0.081228"
  },
  {
    "path": "test/qm7/4944.xyz",
    "content": "18\ncharge = 0\n C 2.100980 -1.203693 0.637766\n C 2.452490 0.231764 0.279122\n C 3.080980 0.372255 -1.082727\n C 4.423448 -0.276311 -1.305245\n N 5.391999 0.229845 -0.347816\n C 2.239442 0.644081 -2.245316\n O 2.991384 1.686381 -1.645377\n H 1.587111 -1.245413 1.600345\n H 2.994774 -1.826241 0.719326\n H 1.442844 -1.654536 -0.110473\n H 3.147600 0.637322 1.019102\n H 1.557324 0.859498 0.296587\n H 4.702868 -0.113307 -2.356404\n H 4.327077 -1.357130 -1.160921\n H 5.557650 1.215016 -0.517092\n H 6.279319 -0.244903 -0.448344\n H 1.161737 0.715956 -2.114405\n H 2.569284 0.344528 -3.238147"
  },
  {
    "path": "test/qm7/4945.xyz",
    "content": "13\ncharge = 0\n C 0.877521 -0.027598 0.072468\n C 2.376492 0.122743 -0.170597\n C 2.828146 -0.518681 -1.427394\n C 3.391675 -0.056170 -2.570579\n N 3.578914 -1.135613 -3.388280\n N 3.179732 -2.179237 -2.834765\n O 2.683374 -1.833071 -1.561409\n H 0.596773 0.453133 1.011018\n H 0.594680 -1.079586 0.130554\n H 0.301968 0.433848 -0.732325\n H 2.932757 -0.317709 0.663205\n H 2.653500 1.178237 -0.214043\n H 3.670978 0.942014 -2.860562"
  },
  {
    "path": "test/qm7/4946.xyz",
    "content": "11\ncharge = 0\n C 1.053643 0.162453 0.537901\n C 2.346247 0.094391 0.230386\n C 3.097297 -1.133188 0.124287\n C 4.401114 -1.383088 -0.174859\n N 4.566398 -2.736767 -0.132301\n N 3.491082 -3.299383 0.161825\n O 2.510031 -2.308206 0.337712\n H 0.548857 1.118002 0.601254\n H 0.469126 -0.728712 0.733280\n H 2.915858 0.997394 0.037888\n H 5.207347 -0.709986 -0.410474"
  },
  {
    "path": "test/qm7/4947.xyz",
    "content": "9\ncharge = 0\n C 0.988390 0.046584 0.022491\n C 2.188145 0.091086 0.024178\n C 3.590957 0.165598 0.026117\n C 4.462437 1.208647 0.024434\n N 5.714651 0.669599 0.027907\n N 5.652976 -0.579637 0.031454\n O 4.311637 -0.959803 0.030498\n H -0.075844 0.002371 0.021032\n H 4.281962 2.269165 0.021079"
  },
  {
    "path": "test/qm7/4948.xyz",
    "content": "14\ncharge = 0\n C 0.980423 -0.084636 -0.132659\n C 2.472767 -0.106231 0.181174\n C 2.887718 0.957809 1.139787\n C 3.343420 0.841660 2.410020\n O 3.593710 2.041302 2.940689\n N 3.303177 3.007569 2.013161\n C 2.887976 2.367876 0.958220\n H 0.721387 -0.870247 -0.845789\n H 0.680777 0.872327 -0.566274\n H 0.388831 -0.236745 0.772635\n H 3.040984 0.003520 -0.748469\n H 2.748915 -1.081265 0.591656\n H 3.537554 -0.008131 3.046610\n H 2.600479 2.936602 0.084539"
  },
  {
    "path": "test/qm7/4949.xyz",
    "content": "12\ncharge = 0\n C 1.179047 0.089687 0.850017\n C 2.286482 0.031092 0.115164\n C 2.953248 -1.182209 -0.313176\n C 4.082625 -1.294026 -1.061765\n O 4.399521 -2.572756 -1.256995\n N 3.468313 -3.364841 -0.629266\n C 2.622315 -2.548180 -0.077242\n H 0.744418 1.041522 1.127293\n H 0.669447 -0.801545 1.199170\n H 2.752819 0.958778 -0.205684\n H 4.742205 -0.565837 -1.508374\n H 1.791480 -2.957206 0.479266"
  },
  {
    "path": "test/qm7/4950.xyz",
    "content": "10\ncharge = 0\n C 1.007066 -0.036462 0.013983\n C 2.208561 -0.019132 0.015332\n C 3.618852 -0.020650 0.016907\n C 4.477096 1.035661 0.018049\n O 5.734542 0.609862 0.019379\n N 5.751980 -0.764973 0.019160\n C 4.507697 -1.135166 0.017706\n H -0.057301 -0.048094 0.012785\n H 4.324006 2.103204 0.018063\n H 4.259112 -2.186160 0.017246"
  },
  {
    "path": "test/qm7/4951.xyz",
    "content": "13\ncharge = 0\n C 0.990488 0.110587 -0.122243\n C 2.496756 -0.122959 -0.074360\n C 2.989550 -0.424736 1.296503\n N 3.470986 -1.585821 1.630618\n O 3.800344 -1.501987 2.938297\n N 3.527125 -0.281088 3.438999\n C 3.028003 0.397830 2.454443\n H 0.671118 0.335200 -1.141498\n H 0.694303 0.948985 0.512531\n H 0.448507 -0.774261 0.216974\n H 3.020828 0.761028 -0.451070\n H 2.773253 -0.957200 -0.721862\n H 2.722009 1.423822 2.588568"
  },
  {
    "path": "test/qm7/4952.xyz",
    "content": "11\ncharge = 0\n C 1.972954 -1.398189 -0.233388\n C 2.220815 -0.148954 0.145124\n C 3.043713 0.216709 1.282297\n N 3.248632 1.465992 1.602243\n O 4.043104 1.454689 2.688558\n N 4.349410 0.194877 3.067532\n C 3.750652 -0.582201 2.223876\n H 1.349070 -1.605800 -1.093336\n H 2.378660 -2.254168 0.294528\n H 1.800957 0.688123 -0.402732\n H 3.835142 -1.654177 2.305397"
  },
  {
    "path": "test/qm7/4953.xyz",
    "content": "9\ncharge = 0\n C 0.922021 -0.025398 0.067749\n C 2.121562 -0.002657 0.068277\n C 3.534120 -0.028718 0.068788\n N 4.275313 1.049452 0.071316\n O 5.546279 0.618802 0.070934\n N 5.626082 -0.729093 0.068177\n C 4.403752 -1.153634 0.066809\n H -0.142958 -0.030795 0.067312\n H 4.166838 -2.205370 0.064538"
  },
  {
    "path": "test/qm7/4954.xyz",
    "content": "14\ncharge = 0\n C 0.910581 0.200038 0.023156\n C 2.393866 -0.060894 -0.211337\n C 2.853460 -1.342743 0.385028\n C 3.367057 -2.443310 -0.206652\n O 3.632195 -3.367599 0.757969\n C 3.257434 -2.766960 1.897494\n N 2.791286 -1.578885 1.751298\n H 0.617330 1.169727 -0.384722\n H 0.686053 0.195233 1.091092\n H 0.297726 -0.569090 -0.452651\n H 2.979172 0.754820 0.225946\n H 2.614917 -0.067825 -1.282194\n H 3.597025 -2.719199 -1.221433\n H 3.382798 -3.328294 2.810696"
  },
  {
    "path": "test/qm7/4955.xyz",
    "content": "12\ncharge = 0\n C 1.593031 -0.335216 0.975658\n C 2.437079 0.067452 0.030407\n C 3.072658 -0.818014 -0.923283\n C 3.941591 -0.506785 -1.917457\n O 4.281532 -1.651180 -2.564048\n C 3.591572 -2.609561 -1.919324\n N 2.864741 -2.191151 -0.949821\n H 1.145642 0.370876 1.663819\n H 1.332900 -1.382090 1.079187\n H 2.689448 1.119966 -0.062536\n H 4.386454 0.406766 -2.272950\n H 3.714732 -3.620975 -2.275052"
  },
  {
    "path": "test/qm7/4956.xyz",
    "content": "10\ncharge = 0\n C 0.918062 0.063858 0.040291\n C 2.119173 0.069532 0.042619\n C 3.532443 0.088895 0.045326\n C 4.356826 1.166864 0.043054\n O 5.632448 0.719289 0.047174\n C 5.518322 -0.622889 0.051801\n N 4.313409 -1.061392 0.051021\n H -0.146191 0.051858 0.038260\n H 4.200630 2.231438 0.038901\n H 6.435677 -1.190755 0.055654"
  },
  {
    "path": "test/qm7/4957.xyz",
    "content": "18\ncharge = 0\n C 2.710495 1.105061 0.607181\n C 2.322299 -0.085205 -0.258927\n C 3.476905 -0.991368 -0.600877\n C 4.597295 -0.366506 -1.410814\n O 5.495433 -1.326493 -1.891769\n C 3.784437 -2.127252 0.288378\n N 3.192588 -2.358552 -1.032623\n H 1.831530 1.698401 0.867381\n H 3.410822 1.766710 0.093213\n H 3.181942 0.777114 1.537034\n H 1.864055 0.270878 -1.189553\n H 1.558288 -0.677804 0.257155\n H 5.162437 0.339238 -0.795477\n H 4.145032 0.204625 -2.238802\n H 4.947344 -2.095980 -2.109915\n H 3.155123 -2.267059 1.162055\n H 4.807346 -2.471775 0.389915\n H 2.203440 -2.568322 -0.962554"
  },
  {
    "path": "test/qm7/4958.xyz",
    "content": "14\ncharge = 0\n C 1.471782 0.662186 -0.897597\n C 2.269563 0.018192 -0.058177\n C 3.112666 0.659679 1.010187\n C 2.471112 0.675742 2.403112\n O 1.986212 2.015074 2.578230\n N 2.626103 2.839162 1.681313\n C 3.269045 2.142233 0.839028\n H 0.876098 0.125230 -1.626146\n H 1.378388 1.743297 -0.883108\n H 2.325050 -1.067309 -0.102298\n H 4.083955 0.158198 1.043079\n H 3.208716 0.473532 3.186569\n H 1.625293 -0.004041 2.506157\n H 3.815618 2.637415 0.047042"
  },
  {
    "path": "test/qm7/4959.xyz",
    "content": "12\ncharge = 0\n C 0.928268 -0.119021 -0.285509\n C 2.118004 -0.082360 -0.136017\n C 3.555774 -0.042708 0.048780\n C 4.160099 -1.311276 0.659605\n O 5.187943 -0.840282 1.539694\n N 4.938214 0.478489 1.850258\n C 4.043467 0.942357 1.084005\n H -0.127579 -0.151449 -0.417367\n H 4.027825 0.202950 -0.912425\n H 4.616210 -1.978601 -0.070031\n H 3.409650 -1.852756 1.243996\n H 3.730136 1.973637 1.172722"
  },
  {
    "path": "test/qm7/4960.xyz",
    "content": "14\ncharge = 0\n C 0.962199 0.032349 0.143801\n C 2.454346 -0.088171 0.148443\n C 3.122639 -1.243007 0.136364\n C 4.603073 -1.480661 0.139504\n O 4.738391 -2.911764 0.121574\n N 3.499174 -3.494767 0.108886\n C 2.593333 -2.592180 0.116755\n H 0.652991 1.077445 0.154924\n H 0.513148 -0.450792 1.016888\n H 0.520286 -0.429973 -0.744066\n H 3.026668 0.835216 0.162733\n H 5.100211 -1.101842 1.037294\n H 5.107695 -1.078814 -0.743982\n H 1.554438 -2.891148 0.108572"
  },
  {
    "path": "test/qm7/4961.xyz",
    "content": "16\ncharge = 0\n C 2.941168 1.395528 -0.093465\n C 2.336415 0.004407 -0.013303\n C 2.951529 -0.993141 -0.998922\n C 2.383267 -2.406063 -0.904627\n O 3.374076 -3.176776 -0.203809\n N 4.565940 -2.488484 -0.221161\n C 4.381393 -1.318879 -0.677208\n H 2.442027 2.079512 0.595826\n H 2.844100 1.811245 -1.100501\n H 4.002995 1.391169 0.163861\n H 1.261605 0.060590 -0.216094\n H 2.441189 -0.394922 1.001051\n H 2.856648 -0.593525 -2.013409\n H 2.235718 -2.856951 -1.891261\n H 1.452113 -2.463956 -0.337955\n H 5.227316 -0.647364 -0.744923"
  },
  {
    "path": "test/qm7/4962.xyz",
    "content": "13\ncharge = 0\n C 0.843548 0.199392 0.030108\n C 2.338792 -0.097028 0.001877\n C 2.771857 -0.989966 1.107402\n C 3.281389 -2.242659 1.118020\n O 3.497587 -2.610111 2.375660\n N 3.101803 -1.534155 3.176531\n N 2.690544 -0.622063 2.430538\n H 0.571705 0.886827 -0.773297\n H 0.559135 0.655432 0.979954\n H 0.259566 -0.715529 -0.091903\n H 2.899305 0.840411 0.071368\n H 2.617075 -0.557387 -0.949581\n H 3.530804 -2.950953 0.345223"
  },
  {
    "path": "test/qm7/4963.xyz",
    "content": "11\ncharge = 0\n C 1.028485 -0.021900 -0.358835\n C 2.190834 0.242944 0.229326\n C 2.927483 -0.698125 1.045641\n C 4.109703 -0.570271 1.700726\n O 4.385046 -1.707221 2.320167\n N 3.320757 -2.582570 2.033803\n N 2.506639 -1.983948 1.309031\n H 0.526253 0.726611 -0.958156\n H 0.552869 -0.990052 -0.255597\n H 2.649521 1.220137 0.112372\n H 4.817321 0.236285 1.800911"
  },
  {
    "path": "test/qm7/4964.xyz",
    "content": "9\ncharge = 0\n C 0.967170 -0.033305 -0.101193\n C 2.167190 0.000103 -0.099480\n C 3.575663 0.049207 -0.097552\n C 4.422569 1.111720 -0.099298\n O 5.663007 0.666433 -0.096203\n N 5.583886 -0.744812 -0.092389\n N 4.385257 -1.069926 -0.093251\n H -0.096865 -0.070307 -0.102719\n H 4.262722 2.177178 -0.102516"
  },
  {
    "path": "test/qm7/4965.xyz",
    "content": "18\ncharge = 0\n C 2.314448 0.925772 -0.085964\n C 2.137375 -0.552605 -0.396797\n C 2.773501 -1.440223 0.635091\n N 3.037030 -2.846803 0.340665\n C 4.161422 -1.912289 0.475189\n C 5.053344 -2.207706 1.643748\n O 5.778855 -3.400274 1.448826\n H 1.834833 1.549651 -0.842985\n H 3.372674 1.195771 -0.047971\n H 1.872172 1.179982 0.880802\n H 2.569853 -0.783001 -1.377758\n H 1.069513 -0.790351 -0.464263\n H 2.417195 -1.281409 1.651559\n H 2.850219 -3.032130 -0.639836\n H 4.672467 -1.624492 -0.441346\n H 4.443309 -2.262322 2.556066\n H 5.790058 -1.411616 1.778330\n H 5.125333 -4.082358 1.260244"
  },
  {
    "path": "test/qm7/4966.xyz",
    "content": "14\ncharge = 0\n C 0.608161 0.071974 -0.694696\n C 1.776369 0.442322 -0.188797\n C 2.938629 0.912618 -0.968199\n N 2.855007 1.287265 -2.355097\n C 3.013736 2.356927 -1.367891\n C 4.330909 3.029482 -1.368254\n O 4.524159 4.131594 -0.932511\n H -0.201976 -0.252898 -0.053702\n H 0.412021 0.064291 -1.762239\n H 1.933259 0.398450 0.886278\n H 3.881943 0.436935 -0.705190\n H 1.894752 1.270969 -2.682511\n H 2.162196 2.978469 -1.110201\n H 5.150335 2.416702 -1.802980"
  },
  {
    "path": "test/qm7/4967.xyz",
    "content": "16\ncharge = 0\n C 3.387599 -0.868305 0.669639\n C 2.323369 -0.061512 -0.057365\n C 2.907660 0.974194 -0.976325\n N 2.134632 2.101323 -1.440241\n C 3.195535 2.340728 -0.453037\n C 4.369488 3.082038 -0.958750\n O 5.134574 3.691556 -0.261253\n H 2.935206 -1.622838 1.316008\n H 4.015258 -0.224399 1.290049\n H 4.040013 -1.386662 -0.037575\n H 1.666834 0.435924 0.665894\n H 1.686928 -0.731828 -0.646320\n H 3.585618 0.583075 -1.733483\n H 1.230871 2.132442 -0.978687\n H 2.931562 2.537849 0.581908\n H 4.501375 3.020818 -2.060870"
  },
  {
    "path": "test/qm7/4968.xyz",
    "content": "18\ncharge = 0\n C 1.300469 -0.463451 0.352531\n C 2.664581 0.141354 0.061813\n C 3.137611 -0.146653 -1.341272\n N 4.475572 0.373268 -1.727635\n C 4.774449 -0.906530 -2.415536\n C 3.581530 -1.573858 -1.717806\n O 2.731037 -2.431866 -2.418623\n H 0.994624 -0.272326 1.383114\n H 1.306297 -1.545219 0.197960\n H 0.535564 -0.042069 -0.305030\n H 3.405405 -0.251007 0.770301\n H 2.635745 1.226596 0.211478\n H 2.393497 0.221922 -2.063693\n H 5.053462 0.463865 -0.899085\n H 5.769508 -1.323431 -2.246188\n H 4.620470 -0.806627 -3.496811\n H 3.899003 -2.124077 -0.826714\n H 2.436604 -1.981082 -3.215512"
  },
  {
    "path": "test/qm7/4969.xyz",
    "content": "14\ncharge = 0\n C 1.544156 0.608095 0.511354\n C 2.757462 0.255266 0.109195\n C 3.139187 0.047758 -1.313341\n N 4.380220 0.721616 -1.769460\n C 5.148494 -0.535329 -1.852576\n C 3.852470 -1.290349 -1.597859\n O 3.516032 -2.429493 -1.618998\n H 1.310225 0.736661 1.561569\n H 0.740688 0.774688 -0.198796\n H 3.544703 0.096191 0.844967\n H 2.282294 0.231863 -1.970679\n H 4.741999 1.394692 -1.107115\n H 5.881560 -0.706134 -1.053823\n H 5.630789 -0.719526 -2.816826"
  },
  {
    "path": "test/qm7/4970.xyz",
    "content": "18\ncharge = 0\n C 0.761049 0.086217 -0.016704\n C 2.279639 0.126977 -0.040839\n C 2.940098 0.061840 -1.400829\n N 4.374071 0.213137 -1.411018\n C 2.419541 -0.848455 -2.484109\n C 2.311639 0.641050 -2.640999\n O 3.124977 1.305538 -3.539853\n H 0.397728 0.136483 1.011771\n H 0.371065 -0.835704 -0.453929\n H 0.323454 0.927779 -0.558043\n H 2.673010 -0.699537 0.565242\n H 2.617574 1.049171 0.449965\n H 4.843160 -0.640693 -1.136061\n H 4.662875 0.945808 -0.773075\n H 1.520584 -1.421158 -2.291708\n H 3.157391 -1.345652 -3.103307\n H 1.327454 1.088945 -2.572700\n H 4.027781 1.120374 -3.231383"
  },
  {
    "path": "test/qm7/4971.xyz",
    "content": "16\ncharge = 0\n C 3.137174 0.186221 -1.183498\n C 2.314082 -0.111995 0.058563\n C 3.066987 -0.966058 1.066965\n N 2.333216 -1.352560 2.295635\n C 2.250972 -2.773952 1.900791\n C 3.147550 -2.450915 0.712751\n O 3.677902 -3.087838 -0.143291\n H 2.565687 0.783479 -1.896691\n H 3.444575 -0.735667 -1.681202\n H 4.041776 0.744721 -0.929504\n H 1.381936 -0.618980 -0.218307\n H 2.026137 0.822258 0.554356\n H 4.042316 -0.513438 1.284654\n H 1.430920 -0.902081 2.374404\n H 1.261493 -3.134902 1.595476\n H 2.670457 -3.474594 2.628599"
  },
  {
    "path": "test/qm7/4972.xyz",
    "content": "14\ncharge = 0\n C 0.963719 0.140835 0.085743\n C 2.473158 0.041647 -0.113372\n C 2.994242 -1.336125 0.046564\n N 3.534348 -2.100406 -0.842007\n C 3.824953 -3.272080 -0.170343\n C 3.436055 -3.149763 1.113128\n O 2.899863 -1.910110 1.267317\n H 0.630466 1.172820 -0.039008\n H 0.676389 -0.188814 1.085764\n H 0.433433 -0.477752 -0.641076\n H 2.983845 0.698130 0.598797\n H 2.753746 0.367380 -1.115692\n H 4.291058 -4.112309 -0.659440\n H 3.461015 -3.784373 1.982034"
  },
  {
    "path": "test/qm7/4973.xyz",
    "content": "12\ncharge = 0\n C 1.032468 0.011955 -0.111266\n C 2.306578 0.044724 0.269890\n C 3.070263 -1.099817 0.704881\n N 4.310844 -1.110144 1.083602\n C 4.571619 -2.423403 1.395520\n C 3.456172 -3.154610 1.186695\n O 2.485753 -2.318248 0.743490\n H 0.524341 0.914561 -0.425692\n H 0.464892 -0.911116 -0.119903\n H 2.870241 0.970667 0.276844\n H 5.537390 -2.749865 1.746657\n H 3.195738 -4.193705 1.291983"
  },
  {
    "path": "test/qm7/4974.xyz",
    "content": "10\ncharge = 0\n C 1.098708 -0.049157 -0.045674\n C 2.297557 0.011162 -0.048586\n C 3.706592 0.079622 -0.052004\n N 4.458761 1.134627 -0.055651\n C 5.740624 0.642479 -0.057772\n C 5.696146 -0.708257 -0.055256\n O 4.397220 -1.084695 -0.051545\n H 0.035046 -0.096330 -0.043102\n H 6.601731 1.291221 -0.060947\n H 6.431424 -1.494471 -0.055574"
  },
  {
    "path": "test/qm7/4975.xyz",
    "content": "13\ncharge = 0\n C 0.867018 0.134012 0.002914\n C 2.379302 -0.071479 0.038594\n C 2.804305 -0.997754 1.113755\n N 3.281343 -2.197755 1.008369\n C 3.459385 -2.544555 2.316536\n N 3.122161 -1.636949 3.178198\n O 2.682216 -0.597358 2.379847\n H 0.600840 0.822345 -0.800755\n H 0.504486 0.552211 0.943249\n H 0.349123 -0.810641 -0.172964\n H 2.882551 0.888324 0.187713\n H 2.736606 -0.490940 -0.902318\n H 3.852065 -3.498860 2.635562"
  },
  {
    "path": "test/qm7/4976.xyz",
    "content": "11\ncharge = 0\n C 2.847389 -1.021052 0.405593\n C 2.263282 0.072593 -0.073564\n C 2.914883 1.025165 -0.945627\n N 2.399903 2.109061 -1.445611\n C 3.440263 2.602337 -2.172501\n N 4.524681 1.890041 -2.136503\n O 4.182468 0.833523 -1.318333\n H 2.307180 -1.697795 1.055419\n H 3.874129 -1.270193 0.164544\n H 1.236807 0.323297 0.166364\n H 3.391615 3.516622 -2.745391"
  },
  {
    "path": "test/qm7/4977.xyz",
    "content": "9\ncharge = 0\n C 0.923973 -0.054236 0.055783\n C 2.121425 0.010370 0.053032\n C 3.530723 0.078854 0.049813\n N 4.288967 1.131757 0.045733\n C 5.530480 0.572251 0.044331\n N 5.549142 -0.726615 0.047304\n O 4.219675 -1.069183 0.050982\n H -0.140034 -0.106493 0.058214\n H 6.444649 1.147104 0.041017"
  },
  {
    "path": "test/qm7/4978.xyz",
    "content": "18\ncharge = 0\n C 0.819027 0.395638 -0.205372\n C 2.295526 0.068271 -0.047215\n C 2.957806 0.476927 1.268145\n N 4.364991 0.126378 1.332757\n C 2.665962 1.914577 1.727075\n O 1.763904 1.456574 2.741552\n C 2.176716 0.099942 2.537162\n H 0.457763 0.058237 -1.179315\n H 0.629684 1.468914 -0.138963\n H 0.208998 -0.091857 0.557777\n H 2.861202 0.540502 -0.860726\n H 2.442518 -1.012821 -0.167327\n H 4.866476 0.563599 0.566204\n H 4.478742 -0.874523 1.208212\n H 2.174620 2.581313 1.011863\n H 3.544787 2.408572 2.154784\n H 1.323534 -0.575400 2.421076\n H 2.826623 -0.255133 3.343910"
  },
  {
    "path": "test/qm7/4979.xyz",
    "content": "13\ncharge = 0\n C 0.978525 -0.038904 0.072714\n C 2.482042 0.207503 0.038893\n C 2.937772 0.741565 -1.269155\n N 3.510386 1.902580 -1.394795\n O 3.761195 2.005685 -2.752972\n C 3.307142 0.886936 -3.296425\n N 2.787887 0.062304 -2.456605\n H 0.684411 -0.467884 1.032198\n H 0.681280 -0.730267 -0.717416\n H 0.426322 0.892998 -0.065622\n H 3.014130 -0.730896 0.223311\n H 2.782158 0.912012 0.816610\n H 3.414658 0.775588 -4.365827"
  },
  {
    "path": "test/qm7/4980.xyz",
    "content": "11\ncharge = 0\n C 1.358540 -0.190945 0.785314\n C 2.302545 0.093435 -0.104366\n C 2.955750 -0.919944 -0.911562\n N 3.881798 -0.614145 -1.779900\n O 4.238975 -1.829426 -2.325779\n C 3.485508 -2.741891 -1.724578\n N 2.676203 -2.266822 -0.847783\n H 0.890896 0.589844 1.371928\n H 1.033317 -1.212230 0.945665\n H 2.637309 1.110588 -0.274818\n H 3.622578 -3.771176 -2.023111"
  },
  {
    "path": "test/qm7/4981.xyz",
    "content": "9\ncharge = 0\n C 0.957952 0.042761 0.077911\n C 2.156825 0.050057 0.078229\n C 3.573612 0.042438 0.078592\n N 4.275194 1.146289 0.079689\n O 5.573881 0.699596 0.079677\n C 5.520956 -0.627098 0.078583\n N 4.328569 -1.107665 0.077883\n H -0.106935 0.038874 0.077630\n H 6.459547 -1.161841 0.078407"
  },
  {
    "path": "test/qm7/4982.xyz",
    "content": "13\ncharge = 0\n C 1.034670 -0.066694 -0.156267\n C 2.544163 0.050579 0.030290\n C 2.974094 1.397354 0.463079\n N 3.542183 1.747507 1.563617\n N 3.733170 3.117740 1.494117\n C 3.264003 3.479299 0.359182\n O 2.763169 2.455410 -0.358696\n H 0.771364 -1.077223 -0.472794\n H 0.674832 0.629575 -0.915800\n H 0.508868 0.145011 0.776652\n H 3.056504 -0.197865 -0.904736\n H 2.898381 -0.646922 0.790509\n H 3.227320 4.468729 -0.067343"
  },
  {
    "path": "test/qm7/4983.xyz",
    "content": "11\ncharge = 0\n C 2.246706 -1.442460 -0.176161\n C 2.130900 -0.157417 0.144087\n C 2.842375 0.483491 1.222074\n N 2.769679 1.724843 1.578103\n N 3.621617 1.877952 2.650884\n C 4.140547 0.723140 2.856690\n O 3.702948 -0.216703 1.999567\n H 1.682225 -1.861077 -0.999461\n H 2.903518 -2.109189 0.370059\n H 1.473823 0.508934 -0.402625\n H 4.856853 0.434686 3.608965"
  },
  {
    "path": "test/qm7/4984.xyz",
    "content": "9\ncharge = 0\n C 1.069985 0.033712 0.044384\n C 2.268294 0.087964 0.044788\n C 3.674481 0.155296 0.045265\n N 4.431264 1.204677 0.046491\n N 5.726750 0.745297 0.046429\n C 5.653492 -0.537000 0.045160\n O 4.391557 -0.995975 0.044348\n H 0.005714 -0.008416 0.044030\n H 6.457253 -1.255556 0.044694"
  },
  {
    "path": "test/qm7/4985.xyz",
    "content": "14\ncharge = 0\n C 1.664181 0.874817 0.661442\n C 2.263390 -0.026294 -0.115562\n C 2.922170 0.287411 -1.361345\n N 3.475134 -0.638988 -2.049456\n O 4.036868 -0.132203 -3.183240\n C 3.826039 1.294888 -3.246233\n C 3.046750 1.646853 -1.986815\n H 1.184020 0.585622 1.587720\n H 1.632865 1.927066 0.400268\n H 2.283163 -1.074788 0.164667\n H 3.278690 1.510693 -4.165963\n H 4.805545 1.774647 -3.295245\n H 2.064463 2.079058 -2.193129\n H 3.578820 2.337919 -1.328308"
  },
  {
    "path": "test/qm7/4986.xyz",
    "content": "12\ncharge = 0\n C 0.970494 -0.067758 0.231542\n C 2.165542 -0.078329 0.102623\n C 3.569079 -0.001650 -0.041136\n N 4.289574 -1.044611 -0.217785\n O 5.600491 -0.703361 -0.326424\n C 5.761181 0.728744 -0.207901\n C 4.356301 1.279994 -0.004332\n H -0.087923 -0.082275 0.344655\n H 6.235966 1.085568 -1.123595\n H 6.425591 0.918605 0.636935\n H 4.033932 1.959825 -0.795645\n H 4.221783 1.794248 0.949462"
  },
  {
    "path": "test/qm7/4987.xyz",
    "content": "16\ncharge = 0\n C 3.936700 0.432586 0.657996\n C 2.628181 -0.082850 0.067215\n C 2.822621 -0.984383 -1.100592\n N 2.437692 -2.196075 -1.073628\n O 2.700889 -2.812767 -2.281971\n C 3.549853 -1.956284 -3.060982\n C 3.408544 -0.584304 -2.426324\n H 3.741009 1.084523 1.511589\n H 4.511027 1.008642 -0.071531\n H 4.561228 -0.394964 1.001211\n H 2.012486 0.768775 -0.247222\n H 2.059525 -0.629855 0.821835\n H 3.220682 -2.012249 -4.098636\n H 4.577926 -2.328808 -2.988761\n H 2.711298 0.073983 -2.957469\n H 4.357328 -0.054162 -2.333700"
  },
  {
    "path": "test/qm7/4988.xyz",
    "content": "12\ncharge = 0\n C 1.510285 0.524319 -0.817791\n C 2.417153 0.021854 0.014747\n C 3.170552 0.823224 0.947613\n N 4.043124 0.357460 1.752171\n O 4.535507 1.441322 2.472694\n C 3.866684 2.607657 2.016209\n O 2.975920 2.160678 1.012287\n H 0.968530 -0.116801 -1.501437\n H 1.287216 1.584242 -0.837263\n H 2.648435 -1.036245 0.043022\n H 4.586551 3.314839 1.588253\n H 3.303733 3.067761 2.836485"
  },
  {
    "path": "test/qm7/4989.xyz",
    "content": "10\ncharge = 0\n C 1.179197 0.062017 0.145416\n C 2.374665 0.017492 0.059478\n C 3.781806 -0.011421 -0.044714\n N 4.500388 -1.060457 0.035747\n O 5.813633 -0.641876 -0.119032\n C 5.811276 0.769774 -0.301425\n O 4.448968 1.150883 -0.246067\n H 0.117482 0.092345 0.222931\n H 6.230613 1.024837 -1.280992\n H 6.367981 1.256106 0.507279"
  },
  {
    "path": "test/qm7/4990.xyz",
    "content": "14\ncharge = 0\n C 1.014193 0.209779 0.043778\n C 2.497344 -0.137122 -0.019090\n C 3.080653 -0.429897 1.308289\n N 3.616878 -1.526704 1.660578\n O 4.103106 -1.310773 2.967812\n C 3.483523 -0.134737 3.422847\n O 3.087278 0.549051 2.244589\n H 0.635791 0.431662 -0.955430\n H 0.840702 1.083292 0.674166\n H 0.435890 -0.623388 0.448033\n H 3.057689 0.698495 -0.452351\n H 2.673215 -1.010238 -0.648655\n H 4.195081 0.469522 3.987795\n H 2.587267 -0.364231 4.020848"
  },
  {
    "path": "test/qm7/4991.xyz",
    "content": "18\ncharge = 0\n C 2.802332 1.153967 -0.562243\n C 2.214234 -0.233879 -0.358557\n C 2.928913 -0.997937 0.715974\n O 2.694185 -2.398010 0.780677\n C 4.000249 -1.944754 0.424725\n C 5.086638 -2.263250 1.403696\n N 5.481578 -3.654299 1.258411\n H 2.259586 1.701460 -1.335203\n H 3.851095 1.098909 -0.865122\n H 2.753283 1.745285 0.356216\n H 2.257404 -0.812133 -1.285985\n H 1.155835 -0.155771 -0.087168\n H 2.946990 -0.514373 1.694731\n H 4.254280 -2.126572 -0.619598\n H 4.733169 -1.993952 2.410824\n H 5.953587 -1.631664 1.180750\n H 4.698114 -4.255729 1.484469\n H 6.230306 -3.885199 1.898491"
  },
  {
    "path": "test/qm7/4992.xyz",
    "content": "12\ncharge = 0\n C 2.538468 -0.799227 -0.548606\n C 1.918276 0.098702 0.202804\n C 2.614522 1.010933 1.130367\n O 4.025906 0.973176 1.162421\n C 3.429855 2.136758 0.626954\n C 3.563177 3.350794 1.394860\n N 3.650947 4.332439 1.986913\n H 1.985985 -1.449937 -1.214822\n H 3.616135 -0.911277 -0.509436\n H 0.836446 0.197000 0.178741\n H 2.151841 1.156717 2.105467\n H 3.527130 2.261712 -0.448254"
  },
  {
    "path": "test/qm7/4993.xyz",
    "content": "10\ncharge = 0\n C 0.939801 0.001530 0.023084\n C 2.138300 0.039068 0.041327\n C 3.570418 0.086345 0.100021\n O 4.300804 -0.591576 -0.912035\n C 4.341470 0.817578 -0.925737\n C 5.594705 1.441801 -0.576173\n N 6.582577 1.962250 -0.303441\n H -0.124372 -0.035730 0.000576\n H 4.009066 0.012218 1.092245\n H 3.800322 1.297517 -1.736566"
  },
  {
    "path": "test/qm7/4994.xyz",
    "content": "14\ncharge = 0\n C 1.047376 0.051306 -0.191489\n C 2.551412 0.101863 0.027327\n C 3.219693 1.091739 -0.876544\n O 4.621259 0.986219 -1.050350\n C 3.801000 0.684530 -2.163793\n C 3.851973 1.601261 -3.277196\n N 3.872281 2.314899 -4.178458\n H 0.579516 -0.655002 0.496136\n H 0.802967 -0.260850 -1.209724\n H 0.587814 1.028797 -0.024667\n H 3.003536 -0.881359 -0.132352\n H 2.772866 0.383378 1.062215\n H 2.865859 2.120581 -0.811457\n H 3.766557 -0.364371 -2.449360"
  },
  {
    "path": "test/qm7/4995.xyz",
    "content": "18\ncharge = 0\n C 3.074597 -1.274761 0.464257\n C 2.441408 -0.032402 -0.141006\n C 3.348505 1.167080 -0.058651\n O 2.752167 2.363581 -0.586875\n C 3.200131 3.130202 0.537784\n C 3.582704 1.863698 1.303123\n N 4.851216 1.871908 1.974267\n H 2.405449 -2.134044 0.390673\n H 3.305187 -1.130491 1.523715\n H 4.006218 -1.535935 -0.045157\n H 1.501798 0.207117 0.368084\n H 2.189584 -0.208486 -1.192118\n H 4.305552 0.957590 -0.565603\n H 2.411608 3.764162 0.951147\n H 4.070028 3.752650 0.288385\n H 2.809133 1.576165 2.020649\n H 5.611146 2.028511 1.323142\n H 5.028869 0.999775 2.454585"
  },
  {
    "path": "test/qm7/4996.xyz",
    "content": "18\ncharge = 0\n C 2.631002 -0.381649 -1.591340\n C 2.448060 0.042953 -0.143980\n C 2.974823 -0.904590 0.904926\n O 2.864189 -0.390886 2.205207\n C 2.853044 -2.402283 0.785997\n C 4.203063 -1.752095 0.721957\n N 5.151070 -1.977589 1.772304\n H 2.196521 0.362832 -2.261427\n H 2.140778 -1.334930 -1.802620\n H 3.686084 -0.479385 -1.856521\n H 1.377887 0.200424 0.049207\n H 2.931441 1.011912 0.021831\n H 1.936122 -0.408973 2.456115\n H 2.442482 -2.843337 -0.114137\n H 2.616864 -2.933600 1.701712\n H 4.664741 -1.728703 -0.258880\n H 4.682230 -1.875453 2.665608\n H 5.860710 -1.253538 1.748431"
  },
  {
    "path": "test/qm7/4997.xyz",
    "content": "18\ncharge = 0\n C 2.873962 -0.586902 1.479432\n C 2.552091 -0.044524 0.098246\n C 3.071345 -0.841739 -1.075308\n O 2.652326 -0.150500 -2.232816\n C 4.561159 -1.242825 -1.167041\n N 4.129423 -2.504409 -1.793768\n C 2.792431 -2.357424 -1.192420\n H 2.452349 0.064541 2.247748\n H 3.950520 -0.643682 1.657468\n H 2.457202 -1.584760 1.635929\n H 2.946204 0.971902 -0.005747\n H 1.467466 0.040088 -0.027037\n H 2.975668 -0.646210 -2.992830\n H 5.024829 -1.367583 -0.180914\n H 5.193736 -0.603161 -1.788851\n H 4.647577 -3.332611 -1.532133\n H 2.684721 -2.842229 -0.214479\n H 1.955403 -2.643871 -1.835308"
  },
  {
    "path": "test/qm7/4998.xyz",
    "content": "12\ncharge = 0\n C 2.040936 0.951651 0.733749\n C 2.021700 -0.136363 -0.018740\n C 3.032330 -1.215446 0.118078\n O 2.420847 -2.485476 0.380238\n C 3.069164 -3.324961 -0.444222\n N 3.843979 -2.806205 -1.298901\n O 3.733199 -1.419280 -1.101168\n H 1.306717 1.739085 0.614498\n H 2.798812 1.094224 1.497645\n H 1.273800 -0.288721 -0.791164\n H 3.742787 -1.003082 0.932288\n H 2.881128 -4.384236 -0.353791"
  },
  {
    "path": "test/qm7/4999.xyz",
    "content": "10\ncharge = 0\n C 1.018029 -0.026879 -0.081454\n C 2.216367 -0.034983 -0.098533\n C 3.679855 -0.027832 -0.075077\n O 4.207343 -1.144481 -0.790955\n C 4.674090 -0.592886 -1.927798\n N 4.702384 0.669508 -1.981630\n O 4.223965 1.105401 -0.733765\n H -0.047036 -0.017169 -0.077620\n H 4.051096 -0.056497 0.952633\n H 5.012217 -1.248982 -2.715009"
  },
  {
    "path": "test/qm7/5000.xyz",
    "content": "14\ncharge = 0\n C 0.911886 -0.023293 -0.042992\n C 2.424607 0.035763 -0.168640\n C 3.024491 1.093012 0.723903\n O 4.450158 1.117778 0.613272\n C 4.732475 2.356351 0.181551\n N 3.758153 3.141787 0.002735\n O 2.614886 2.405019 0.341706\n H 0.499481 -0.795670 -0.694092\n H 0.459803 0.930593 -0.320557\n H 0.607608 -0.255448 0.981401\n H 2.722854 0.256735 -1.197904\n H 2.874186 -0.924081 0.104208\n H 2.763341 0.930882 1.779154\n H 5.765272 2.616981 0.007254"
  },
  {
    "path": "test/qm7/5001.xyz",
    "content": "16\ncharge = 0\n C 1.018732 -0.019329 0.155709\n C 2.488294 -0.082285 -0.056720\n C 3.153809 -0.538415 -1.128803\n C 2.528117 -1.093980 -2.367437\n C 4.606430 -0.488774 -1.083475\n N 5.307666 -0.902788 -2.061070\n O 6.659479 -0.764254 -1.808108\n H 0.700646 1.012009 0.341503\n H 0.733493 -0.592478 1.044248\n H 0.446031 -0.400850 -0.688592\n H 3.091247 0.291956 0.769158\n H 1.441075 -1.094046 -2.316536\n H 2.871162 -2.117014 -2.540576\n H 2.838224 -0.516467 -3.241835\n H 5.090903 -0.087622 -0.190655\n H 7.066983 -1.106564 -2.608311"
  },
  {
    "path": "test/qm7/5002.xyz",
    "content": "16\ncharge = 0\n C 0.889196 0.190981 0.208243\n C 2.371940 0.210692 0.076625\n C 3.094785 0.136311 -1.045032\n C 2.552243 0.056384 -2.434303\n C 4.589599 0.229562 -0.987192\n N 5.191082 -0.244249 0.139186\n O 5.230948 0.720177 -1.896124\n H 0.576806 -0.613724 0.881754\n H 0.376053 0.051631 -0.741951\n H 0.531170 1.123697 0.656160\n H 2.909711 0.336764 1.013886\n H 1.468198 0.147452 -2.466444\n H 2.833720 -0.889413 -2.907142\n H 2.996804 0.847778 -3.040682\n H 4.709286 -0.880449 0.746939\n H 6.196769 -0.249596 0.143577"
  },
  {
    "path": "test/qm7/5003.xyz",
    "content": "16\ncharge = 0\n C 0.949842 0.090703 0.072781\n C 2.432958 0.125738 -0.011259\n C 3.252999 -0.018261 1.029250\n C 4.719422 0.010284 0.987306\n C 5.489305 -0.170842 2.257118\n N 5.289504 0.190443 -0.142239\n O 6.669949 0.193658 -0.026642\n H 0.514492 1.025772 -0.295669\n H 0.604407 -0.068288 1.096191\n H 0.540656 -0.707252 -0.556085\n H 2.871293 0.280118 -0.994310\n H 2.824395 -0.173311 2.016744\n H 4.822094 -0.309838 3.106700\n H 6.128463 0.696006 2.442168\n H 6.154505 -1.034372 2.179549\n H 6.956505 0.335733 -0.932594"
  },
  {
    "path": "test/qm7/5004.xyz",
    "content": "16\ncharge = 0\n C 0.633537 0.389405 -0.244648\n C 2.064825 0.187712 0.116225\n C 3.099902 0.642396 -0.579464\n C 4.537494 0.435957 -0.209115\n C 5.270649 -0.352363 -1.243703\n N 6.241162 0.167927 -1.866964\n O 6.788147 -0.705274 -2.792430\n H 0.120982 -0.569246 -0.373316\n H 0.531343 0.957835 -1.170885\n H 0.099495 0.925502 0.546373\n H 2.259771 -0.374923 1.028980\n H 2.920412 1.203316 -1.495575\n H 4.592250 -0.089754 0.750653\n H 5.048943 1.396315 -0.093232\n H 4.948319 -1.371831 -1.466678\n H 7.500561 -0.189972 -3.180330"
  },
  {
    "path": "test/qm7/5005.xyz",
    "content": "16\ncharge = 0\n C 0.497021 -0.251530 -0.232963\n C 1.908932 0.220630 -0.167484\n C 2.971798 -0.523281 -0.445720\n C 4.383657 -0.039957 -0.379478\n C 5.257012 -0.982906 0.432407\n N 6.038324 -0.392756 1.369984\n O 5.269196 -2.178679 0.234844\n H 0.001088 -0.148653 0.737548\n H 0.441592 -1.299121 -0.534271\n H -0.085302 0.340584 -0.946294\n H 2.058775 1.258312 0.130542\n H 2.849669 -1.563739 -0.736428\n H 4.424306 0.984056 0.000816\n H 4.821727 -0.032098 -1.385712\n H 5.982927 0.587705 1.570705\n H 6.625678 -0.978168 1.938804"
  },
  {
    "path": "test/qm7/5006.xyz",
    "content": "16\ncharge = 0\n C 1.106723 -0.282362 -0.051244\n C 2.565609 0.040195 0.063035\n C 3.121134 0.977273 -0.709667\n C 3.344314 -0.717464 1.055962\n C 4.805691 -0.510128 1.287072\n N 2.674242 -1.582991 1.721778\n O 3.460944 -2.258066 2.634101\n H 0.637818 0.339051 -0.814603\n H 0.596133 -0.122973 0.900868\n H 0.958445 -1.333607 -0.307214\n H 2.520528 1.517847 -1.431659\n H 4.168726 1.241702 -0.660614\n H 5.226633 0.258169 0.645479\n H 5.344093 -1.445578 1.118503\n H 4.980743 -0.235066 2.329681\n H 2.836113 -2.859112 3.048701"
  },
  {
    "path": "test/qm7/5007.xyz",
    "content": "16\ncharge = 0\n C 0.890637 0.026484 -0.009891\n C 2.288969 -0.241616 -0.466432\n C 2.564336 -0.880130 -1.598848\n C 3.387006 0.258213 0.438831\n C 3.443773 1.749329 0.488044\n N 3.250330 2.358150 1.580392\n O 3.339656 3.731414 1.428567\n H 0.157588 -0.342834 -0.727641\n H 0.723913 1.097525 0.139700\n H 0.702599 -0.452833 0.956621\n H 1.776109 -1.238606 -2.251839\n H 3.586438 -1.070470 -1.908268\n H 4.349305 -0.122287 0.082017\n H 3.235752 -0.108464 1.458816\n H 3.644708 2.305111 -0.430686\n H 3.183200 4.058005 2.318798"
  },
  {
    "path": "test/qm7/5008.xyz",
    "content": "16\ncharge = 0\n C 0.573689 -0.252189 0.095899\n C 2.018345 -0.302340 0.481662\n C 2.434516 -0.840903 1.625737\n C 2.980735 0.283175 -0.509357\n C 3.186077 -0.542247 -1.776705\n N 3.175664 -1.882406 -1.590817\n O 3.381495 -0.026401 -2.856011\n H -0.059783 -0.742152 0.835995\n H 0.409393 -0.730079 -0.875080\n H 0.243415 0.786265 -0.009027\n H 1.736344 -1.273587 2.334115\n H 3.484452 -0.849370 1.899368\n H 3.967643 0.408011 -0.053439\n H 2.650533 1.267483 -0.848058\n H 2.993202 -2.278602 -0.685568\n H 3.340169 -2.480667 -2.381013"
  },
  {
    "path": "test/qm7/5009.xyz",
    "content": "16\ncharge = 0\n C 1.140711 -0.003795 -0.158971\n C 2.617002 -0.325714 0.090590\n C 2.856754 -0.643896 1.538237\n C 3.663379 0.036658 2.338606\n C 3.045215 -1.476504 -0.765351\n N 3.925898 -1.311955 -1.657291\n O 4.181633 -2.482421 -2.353174\n H 0.826504 0.840503 0.457677\n H 0.504739 -0.857645 0.091372\n H 0.972374 0.246986 -1.208250\n H 3.229775 0.534981 -0.191124\n H 2.305129 -1.495848 1.934644\n H 4.230821 0.889230 1.978608\n H 3.787763 -0.233346 3.380860\n H 2.581941 -2.455406 -0.614216\n H 4.861061 -2.217118 -2.978929"
  },
  {
    "path": "test/qm7/5010.xyz",
    "content": "16\ncharge = 0\n C 1.040595 0.090972 -0.223441\n C 2.352120 0.267642 0.529378\n C 2.663150 1.710819 0.774141\n C 3.777112 2.328144 0.400740\n C 2.340762 -0.569908 1.817672\n N 3.210510 -0.164706 2.770702\n O 1.635025 -1.546981 1.948589\n H 1.100409 0.561787 -1.206094\n H 0.213532 0.546798 0.326179\n H 0.814295 -0.968046 -0.341484\n H 3.166934 -0.159431 -0.070310\n H 1.891654 2.277066 1.294778\n H 4.564458 1.802639 -0.131896\n H 3.937066 3.381558 0.600197\n H 3.769214 0.660764 2.647793\n H 3.279775 -0.701417 3.617355"
  },
  {
    "path": "test/qm7/5011.xyz",
    "content": "16\ncharge = 0\n C 1.051916 0.150260 -0.101563\n C 2.541935 0.038831 -0.130493\n C 3.088629 -0.761906 -1.267892\n C 3.287335 0.630324 0.814792\n C 4.725824 0.606925 0.911662\n N 5.296886 1.220071 1.873154\n O 6.670467 1.090787 1.807142\n H 0.589463 -0.841392 -0.043837\n H 0.679047 0.610837 -1.023195\n H 0.703354 0.742617 0.744921\n H 2.683986 -1.779448 -1.244192\n H 4.174812 -0.831259 -1.271230\n H 2.773663 -0.327935 -2.222961\n H 2.789301 1.191131 1.600839\n H 5.334158 0.075650 0.179518\n H 6.973022 1.587909 2.572026"
  },
  {
    "path": "test/qm7/5012.xyz",
    "content": "16\ncharge = 0\n C 1.064206 -0.126465 -0.074348\n C 2.547068 0.042559 0.024846\n C 3.038195 0.529084 1.347254\n C 3.322392 -0.238653 -1.030357\n C 4.796986 -0.130098 -1.110216\n N 5.298379 -0.489237 -2.325189\n O 5.537083 0.236143 -0.214194\n H 0.558839 0.823168 0.129949\n H 0.710691 -0.833652 0.683181\n H 0.750466 -0.483025 -1.056053\n H 2.568901 1.490981 1.580866\n H 4.118581 0.635319 1.368152\n H 2.721121 -0.164728 2.133480\n H 2.828342 -0.585827 -1.934650\n H 4.714914 -0.794435 -3.080971\n H 6.293047 -0.442344 -2.457749"
  },
  {
    "path": "test/qm7/5013.xyz",
    "content": "18\ncharge = 0\n C 0.878321 0.027481 -0.043351\n C 2.407732 -0.067262 -0.026919\n C 2.878462 -1.095403 -1.046603\n C 3.000292 1.307499 -0.354389\n C 2.830371 -0.429011 1.367568\n N 3.496781 -1.472752 1.619259\n O 3.769670 -1.596334 2.973812\n H 0.531911 0.354513 -1.027324\n H 0.516451 0.747495 0.695956\n H 0.422983 -0.941279 0.175034\n H 2.553257 -0.799549 -2.047524\n H 2.470287 -2.083670 -0.828018\n H 3.966445 -1.181131 -1.047354\n H 2.660962 1.638797 -1.339401\n H 4.092169 1.272058 -0.362795\n H 2.690260 2.058786 0.377317\n H 2.541930 0.246164 2.178889\n H 4.270214 -2.415414 3.018343"
  },
  {
    "path": "test/qm7/5014.xyz",
    "content": "18\ncharge = 0\n C 1.061679 0.042036 0.016714\n C 2.588972 -0.023067 0.104794\n C 3.146681 1.339384 0.525865\n C 2.995156 -1.076888 1.126686\n C 3.169444 -0.420161 -1.260587\n N 2.894367 0.423347 -2.288589\n O 3.833100 -1.421677 -1.429112\n H 0.644277 0.262160 1.002798\n H 0.645814 -0.910207 -0.320720\n H 0.715703 0.821184 -0.667332\n H 2.784300 1.593428 1.525455\n H 2.839452 2.142872 -0.148451\n H 4.238674 1.325463 0.556362\n H 2.591828 -0.813887 2.108096\n H 4.080505 -1.152701 1.203362\n H 2.619526 -2.061796 0.846569\n H 2.348522 1.256190 -2.176425\n H 3.257501 0.195032 -3.197206"
  },
  {
    "path": "test/qm7/5015.xyz",
    "content": "18\ncharge = 0\n C 0.937168 0.164981 0.016741\n C 2.451369 0.025050 0.144464\n C 3.172264 0.848561 -0.918936\n C 2.924119 0.387713 1.538952\n C 3.596736 -0.624647 2.409914\n N 2.714066 1.585006 1.908884\n O 3.179251 1.825639 3.196587\n H 0.605329 -0.146405 -0.977188\n H 0.641028 1.204241 0.171688\n H 0.414895 -0.446807 0.756243\n H 2.708945 -1.027963 -0.009501\n H 2.944129 1.908631 -0.792540\n H 2.857779 0.542412 -1.920110\n H 4.256181 0.728042 -0.851780\n H 3.680603 -1.588091 1.908911\n H 3.042555 -0.752853 3.343602\n H 4.594603 -0.280159 2.694378\n H 2.954070 2.749728 3.331181"
  },
  {
    "path": "test/qm7/5016.xyz",
    "content": "18\ncharge = 0\n C 1.092267 -0.382212 0.504978\n C 2.433712 -0.148587 -0.174220\n C 2.793379 -1.307568 -1.092031\n C 2.445610 1.170645 -0.955542\n C 2.292488 2.371505 -0.092080\n N 1.327363 3.171657 -0.265738\n O 1.363490 4.225510 0.634513\n H 1.104809 -1.307101 1.086883\n H 0.293385 -0.465534 -0.238700\n H 0.830398 0.437670 1.177360\n H 3.205076 -0.080856 0.604792\n H 2.056858 -1.407688 -1.895576\n H 2.814759 -2.252544 -0.543617\n H 3.773757 -1.164854 -1.554169\n H 1.649088 1.171398 -1.705705\n H 3.398803 1.249618 -1.493532\n H 3.022285 2.558622 0.700575\n H 0.591183 4.743009 0.391301"
  },
  {
    "path": "test/qm7/5017.xyz",
    "content": "18\ncharge = 0\n C 0.764973 -0.102801 -0.183997\n C 2.264683 0.103033 -0.343175\n C 2.622850 0.453130 -1.779602\n C 2.777963 1.173435 0.613581\n C 2.683625 0.758611 2.068487\n N 2.367008 1.750855 2.937932\n O 2.902373 -0.375709 2.439923\n H 0.407203 -0.892791 -0.848738\n H 0.216351 0.812173 -0.432869\n H 0.508798 -0.388207 0.838676\n H 2.767275 -0.829834 -0.068547\n H 2.154080 1.394729 -2.084404\n H 2.279337 -0.322687 -2.468260\n H 3.703058 0.561115 -1.909089\n H 2.251447 2.119437 0.441655\n H 3.839857 1.364386 0.417936\n H 2.181078 2.687761 2.633659\n H 2.341861 1.537672 3.920132"
  },
  {
    "path": "test/qm7/5018.xyz",
    "content": "14\ncharge = 0\n C 0.642112 0.074501 -0.466453\n C 2.005388 0.020661 0.228877\n C 3.025945 -0.580438 -0.614989\n C 3.868044 -1.064946 -1.322214\n C 2.363222 1.417902 0.765601\n N 3.560709 1.910238 0.397331\n O 1.585141 2.007854 1.483410\n H 0.305936 -0.931081 -0.720485\n H 0.702851 0.659999 -1.385485\n H -0.079891 0.541595 0.202413\n H 1.904653 -0.594448 1.131269\n H 4.605129 -1.510667 -1.947925\n H 4.173769 1.385555 -0.201881\n H 3.831793 2.816585 0.736331"
  },
  {
    "path": "test/qm7/5019.xyz",
    "content": "16\ncharge = 0\n C 1.026916 0.118232 -0.150224\n C 2.427511 0.262800 0.337768\n C 3.550927 -0.234053 -0.532628\n C 3.910895 -1.647925 -0.189660\n C 3.794649 -2.677184 -1.016622\n N 2.587049 0.778992 1.489070\n O 3.926222 0.843830 1.861638\n H 0.819263 -0.928077 -0.394502\n H 0.877960 0.699151 -1.065720\n H 0.319813 0.456720 0.605907\n H 4.420954 0.411383 -0.383512\n H 3.248228 -0.174308 -1.581051\n H 4.279025 -1.803981 0.821094\n H 3.429664 -2.552870 -2.031772\n H 4.067694 -3.680820 -0.711877\n H 3.882029 1.277410 2.717579"
  },
  {
    "path": "test/qm7/5020.xyz",
    "content": "14\ncharge = 0\n C 1.246552 -0.113872 -0.581370\n C 2.664385 0.204069 -0.263087\n C 3.666998 -0.887793 0.025781\n C 3.145603 -2.240549 -0.030137\n C 2.728385 -3.364910 -0.072790\n N 2.997921 1.431030 -0.244098\n O 4.342924 1.599135 0.064343\n H 0.782758 -0.668712 0.238694\n H 1.184404 -0.753156 -1.466176\n H 0.692185 0.806682 -0.757486\n H 4.106827 -0.697417 1.011569\n H 4.502568 -0.780292 -0.675481\n H 2.360499 -4.362871 -0.110013\n H 4.445701 2.553966 0.042341"
  },
  {
    "path": "test/qm7/5021.xyz",
    "content": "14\ncharge = 0\n C 0.926640 -0.020232 0.054282\n C 2.374452 -0.043107 0.074458\n C 3.577955 -0.080262 0.108158\n C 5.000487 -0.061385 0.089498\n C 5.714894 0.902717 -0.807370\n N 5.597676 -0.892225 0.860957\n O 6.968953 -0.775620 0.750846\n H 0.527994 0.257937 1.033447\n H 0.525406 -1.003948 -0.203074\n H 0.554821 0.699415 -0.679024\n H 5.004755 1.509863 -1.364273\n H 6.356881 0.359985 -1.505276\n H 6.366132 1.551617 -0.217063\n H 7.287054 -1.439876 1.368433"
  },
  {
    "path": "test/qm7/5022.xyz",
    "content": "14\ncharge = 0\n C 0.950496 0.073527 0.096802\n C 2.401225 0.071792 0.072267\n C 3.603022 0.077602 0.053970\n C 5.059463 0.069366 0.014897\n C 5.590493 -0.623769 -1.200665\n N 6.404682 -0.015841 -1.951939\n O 6.808272 -0.799546 -3.017451\n H 0.576215 0.392233 1.072845\n H 0.554130 -0.924884 -0.104015\n H 0.546024 0.753557 -0.656916\n H 5.439795 -0.438585 0.910411\n H 5.454306 1.088729 0.033803\n H 5.265532 -1.641510 -1.421310\n H 7.402246 -0.218672 -3.500700"
  },
  {
    "path": "test/qm7/5023.xyz",
    "content": "14\ncharge = 0\n C 1.127298 -0.115969 -0.290672\n C 2.572879 -0.067237 -0.170509\n C 3.770437 -0.002882 -0.071488\n C 5.215939 0.050868 0.048554\n C 5.952274 -1.287225 0.139553\n N 5.176076 -2.387415 0.098815\n O 7.159207 -1.313555 0.241108\n H 0.823506 -0.659129 -1.188937\n H 0.711539 0.892668 -0.353760\n H 0.675401 -0.610058 0.572955\n H 5.509627 0.617334 0.937314\n H 5.655545 0.579303 -0.802637\n H 4.177843 -2.306522 0.013515\n H 5.614238 -3.289682 0.155309"
  },
  {
    "path": "test/qm7/5024.xyz",
    "content": "16\ncharge = 0\n C 2.147075 -0.613905 1.311518\n C 2.813750 0.044544 0.107092\n C 3.240434 -0.943107 -0.922563\n C 4.491930 -1.114310 -1.353890\n C 4.853930 -2.093636 -2.350143\n N 6.067177 -2.206790 -2.720574\n O 6.214413 -3.192441 -3.675561\n H 1.814905 0.135861 2.032900\n H 2.837792 -1.291512 1.818169\n H 1.272733 -1.195863 1.008476\n H 3.676677 0.634605 0.429256\n H 2.104884 0.748762 -0.346648\n H 2.455937 -1.576163 -1.337616\n H 5.301604 -0.505019 -0.960891\n H 4.081802 -2.734014 -2.781870\n H 7.156576 -3.173822 -3.864865"
  },
  {
    "path": "test/qm7/5025.xyz",
    "content": "16\ncharge = 0\n C 2.150128 0.890923 -1.197725\n C 2.917580 -0.015456 -0.239373\n C 3.217696 0.654540 1.054120\n C 4.426913 0.835463 1.574239\n C 4.595185 1.527488 2.877125\n N 5.885212 1.642488 3.291059\n O 3.667997 1.961876 3.532271\n H 1.906522 0.362822 -2.121947\n H 2.737620 1.774747 -1.455576\n H 1.214103 1.233380 -0.749855\n H 3.843527 -0.364544 -0.705777\n H 2.310932 -0.906825 -0.036051\n H 2.376030 1.041978 1.627006\n H 5.313630 0.478319 1.055419\n H 6.652887 1.283514 2.755462\n H 6.066638 2.099998 4.166904"
  },
  {
    "path": "test/qm7/5026.xyz",
    "content": "16\ncharge = 0\n C 2.523142 1.299426 -0.867210\n C 2.415878 0.123977 0.100376\n C 2.839976 0.470608 1.498185\n C 1.963489 0.666458 2.487685\n C 4.259285 0.606591 1.794475\n N 5.138938 0.375608 0.905374\n O 6.415402 0.546612 1.397764\n H 2.195362 1.003576 -1.866430\n H 3.552158 1.653513 -0.940117\n H 1.897282 2.132622 -0.539039\n H 3.036710 -0.698787 -0.265292\n H 1.383662 -0.234567 0.130150\n H 0.896896 0.562498 2.325208\n H 2.288523 0.933900 3.487295\n H 4.559278 0.900235 2.802289\n H 6.972331 0.342150 0.641377"
  },
  {
    "path": "test/qm7/5027.xyz",
    "content": "16\ncharge = 0\n C 2.841955 -1.367601 -0.863704\n C 2.457521 -0.155489 -0.021791\n C 2.784476 -0.323925 1.429101\n C 1.866024 -0.372647 2.390883\n C 4.250095 -0.347062 1.753005\n N 4.615382 -1.085022 2.832572\n O 5.054413 0.279414 1.091780\n H 2.603771 -1.196274 -1.915598\n H 2.304495 -2.261473 -0.537183\n H 3.913442 -1.566791 -0.794649\n H 1.389565 0.052831 -0.124153\n H 3.003937 0.718950 -0.387378\n H 0.808970 -0.301974 2.157783\n H 2.131119 -0.440989 3.439957\n H 3.987574 -1.753153 3.239206\n H 5.597190 -1.150485 3.039459"
  },
  {
    "path": "test/qm7/5028.xyz",
    "content": "16\ncharge = 0\n C 1.733885 -1.558975 0.536720\n C 2.162912 -0.096028 0.598461\n C 3.056680 0.210875 1.764687\n C 2.530142 0.316409 3.122734\n C 1.236451 0.287895 3.436659\n N 4.295685 0.354173 1.471985\n O 5.099232 0.614431 2.567224\n H 1.079316 -1.731443 -0.320561\n H 1.197831 -1.864042 1.437239\n H 2.605660 -2.208255 0.431737\n H 1.281693 0.552281 0.638188\n H 2.709676 0.165906 -0.309108\n H 3.267773 0.435194 3.907062\n H 0.457131 0.178117 2.691064\n H 0.913201 0.380330 4.466765\n H 5.970840 0.689422 2.170745"
  },
  {
    "path": "test/qm7/5029.xyz",
    "content": "18\ncharge = 0\n C 3.244842 1.203578 -0.036845\n C 2.740241 -0.223708 -0.157571\n C 3.226993 -1.151129 0.960147\n C 2.557657 -2.520126 0.866238\n C 4.710954 -1.304871 0.913508\n N 5.431396 -0.957543 1.893465\n O 6.777296 -1.192900 1.653850\n H 2.863855 1.825840 -0.849621\n H 4.336186 1.246653 -0.065051\n H 2.925744 1.653864 0.906999\n H 3.040118 -0.646733 -1.124301\n H 1.645023 -0.231317 -0.152328\n H 2.981067 -0.697479 1.926188\n H 2.805549 -3.014274 -0.078003\n H 1.470633 -2.418749 0.912694\n H 2.875242 -3.173403 1.681324\n H 5.169668 -1.732819 0.016491\n H 7.196325 -0.888102 2.463126"
  },
  {
    "path": "test/qm7/5030.xyz",
    "content": "18\ncharge = 0\n C 3.712971 -0.211495 -1.260506\n C 2.955907 -0.544863 0.013734\n C 3.382801 0.286813 1.221652\n C 2.539905 -0.029599 2.454589\n C 4.863523 0.166617 1.555901\n N 5.343376 -1.096544 1.688759\n O 5.570813 1.138918 1.720948\n H 3.360699 -0.816055 -2.099086\n H 4.785041 -0.390141 -1.146722\n H 3.582467 0.840021 -1.528367\n H 3.054867 -1.614454 0.239737\n H 1.883673 -0.382075 -0.140410\n H 3.256361 1.344973 0.976145\n H 2.627064 -1.081323 2.741832\n H 1.484980 0.172565 2.253946\n H 2.845320 0.578739 3.308154\n H 4.767908 -1.907265 1.558141\n H 6.307433 -1.215840 1.946064"
  },
  {
    "path": "test/qm7/5031.xyz",
    "content": "18\ncharge = 0\n C 2.387100 -0.051556 1.026967\n C 1.995280 0.666355 -0.249209\n C 3.114241 0.975399 -1.196945\n C 2.795928 1.763808 -2.432423\n C 3.085016 3.253082 -2.253994\n N 4.276969 0.564767 -0.886796\n O 5.235040 0.916974 -1.834216\n H 1.506411 -0.228315 1.648130\n H 3.104625 0.534092 1.603743\n H 2.854910 -1.012851 0.809975\n H 1.491399 1.613156 -0.013566\n H 1.248841 0.080219 -0.801069\n H 1.739757 1.619212 -2.677575\n H 3.386596 1.375441 -3.264814\n H 2.508353 3.673430 -1.426245\n H 2.823101 3.807277 -3.157953\n H 4.143614 3.416235 -2.047974\n H 6.033518 0.521564 -1.475926"
  },
  {
    "path": "test/qm7/5033.xyz",
    "content": "14\ncharge = 0\n C 1.097156 0.211709 0.214768\n C 2.537519 -0.177588 -0.106675\n C 3.124396 0.607643 -1.177208\n C 3.610747 1.259175 -2.065179\n C 4.258443 2.007673 -3.129169\n N 3.473815 2.961451 -3.690266\n O 5.399312 1.792535 -3.478322\n H 0.708733 -0.409323 1.024047\n H 0.454572 0.079411 -0.657204\n H 1.036456 1.256111 0.525081\n H 2.589263 -1.235461 -0.386018\n H 3.165375 -0.070308 0.784446\n H 2.532838 3.114941 -3.378879\n H 3.857096 3.518619 -4.433823"
  },
  {
    "path": "test/qm7/5034.xyz",
    "content": "18\ncharge = 0\n C 0.917270 -0.081539 -0.141641\n C 2.434751 -0.126773 -0.191322\n C 3.062030 1.258397 -0.047777\n C 4.555026 1.243034 -0.138179\n C 5.225861 0.878872 -1.423310\n N 5.189778 1.543514 0.923110\n O 6.567469 1.480098 0.738522\n H 0.485345 -1.080173 -0.237364\n H 0.513587 0.534508 -0.950153\n H 0.566476 0.343559 0.802688\n H 2.757617 -0.584116 -1.132808\n H 2.815788 -0.769776 0.608661\n H 2.778634 1.697519 0.911906\n H 2.667555 1.912289 -0.836592\n H 4.501113 0.767166 -2.229580\n H 5.781974 -0.056475 -1.317014\n H 5.956248 1.643425 -1.697328\n H 6.904687 1.744772 1.598091"
  },
  {
    "path": "test/qm7/5035.xyz",
    "content": "18\ncharge = 0\n C 1.134054 0.107854 -0.327372\n C 2.644154 -0.015451 -0.218859\n C 3.130888 -0.096940 1.219232\n C 4.648051 -0.227121 1.325313\n C 5.126112 -0.244964 2.733583\n N 5.750093 -1.249203 3.184596\n O 6.104123 -1.082023 4.514540\n H 0.810373 0.162932 -1.369185\n H 0.773691 1.007116 0.180137\n H 0.634310 -0.750326 0.130574\n H 3.120617 0.839792 -0.712186\n H 2.981515 -0.904772 -0.763433\n H 2.661882 -0.952126 1.718770\n H 2.799809 0.794601 1.765867\n H 5.114850 0.619419 0.805228\n H 4.990146 -1.138927 0.828934\n H 4.923609 0.611657 3.382017\n H 6.563134 -1.900927 4.719664"
  },
  {
    "path": "test/qm7/5036.xyz",
    "content": "18\ncharge = 0\n C 0.842933 0.276231 0.138028\n C 2.361898 0.251238 0.121134\n C 2.929096 -1.153015 0.254922\n C 4.444534 -1.177473 0.238042\n C 5.022971 -2.573301 0.370951\n N 6.380632 -2.628211 0.358100\n O 4.341338 -3.569834 0.479155\n H 0.456229 1.293308 0.040838\n H 0.453438 -0.140783 1.070803\n H 0.431035 -0.316899 -0.683078\n H 2.748004 0.879393 0.933063\n H 2.725754 0.704441 -0.808974\n H 2.551044 -1.787941 -0.551957\n H 2.573175 -1.613880 1.181221\n H 4.846702 -0.559807 1.050493\n H 4.824475 -0.734705 -0.690907\n H 6.947567 -1.805987 0.268070\n H 6.825385 -3.525383 0.441897"
  },
  {
    "path": "test/qm7/5037.xyz",
    "content": "12\ncharge = 0\n C 1.069337 -0.044046 0.126922\n C 2.396080 -0.105383 0.198836\n C 3.326496 0.904032 -0.421030\n C 3.731416 1.931877 0.528744\n N 4.031955 2.752195 1.275235\n C 3.018135 -1.241450 0.907536\n O 4.205419 -1.425400 0.963312\n H 0.549720 0.753752 -0.391387\n H 0.459420 -0.807931 0.598560\n H 2.851976 1.391761 -1.275363\n H 4.228586 0.394191 -0.771360\n H 2.299369 -1.939007 1.384493"
  },
  {
    "path": "test/qm7/5038.xyz",
    "content": "14\ncharge = 0\n C 1.053842 -0.047092 0.391990\n C 2.363212 -0.071471 0.138000\n C 2.946342 -0.356332 -1.149775\n C 4.267807 -0.370434 -1.361269\n N 4.874424 -0.636428 -2.570758\n C 6.221952 -0.649051 -2.778584\n O 6.740587 -0.882259 -3.840258\n H 0.674871 0.173687 1.381669\n H 0.322397 -0.247617 -0.384115\n H 3.060858 0.135907 0.947351\n H 2.268005 -0.566696 -1.973976\n H 4.963223 -0.163436 -0.553386\n H 4.302763 -0.840135 -3.378673\n H 6.792127 -0.418863 -1.859726"
  },
  {
    "path": "test/qm7/5039.xyz",
    "content": "14\ncharge = 0\n C 1.339455 -0.338490 0.409829\n C 2.476971 -0.014480 -0.194762\n C 3.098684 1.314266 -0.131424\n C 2.399402 2.452444 -0.177659\n N 4.496932 1.289692 -0.052586\n C 5.348063 2.208876 -0.590918\n O 6.545404 2.178098 -0.454995\n H 0.912870 -1.329029 0.309121\n H 0.806246 0.375804 1.027558\n H 3.017871 -0.765923 -0.766517\n H 1.336459 2.422471 -0.371371\n H 2.863680 3.420564 -0.043878\n H 4.940279 0.510490 0.411898\n H 4.821484 2.975197 -1.185015"
  },
  {
    "path": "test/qm7/5040.xyz",
    "content": "16\ncharge = 0\n C 2.179044 -0.134585 -2.086768\n C 2.476503 -0.287842 -0.802802\n C 3.028624 0.779337 0.083508\n C 4.450789 0.469583 0.544890\n N 5.363153 0.391635 -0.569041\n C 6.564093 1.007015 -0.589354\n O 7.032874 1.662859 0.313132\n H 1.791793 -0.953303 -2.682339\n H 2.296464 0.823985 -2.583530\n H 2.338192 -1.266123 -0.343313\n H 2.401032 0.877645 0.976250\n H 3.016569 1.742623 -0.434258\n H 4.461161 -0.468898 1.112961\n H 4.823903 1.252906 1.205361\n H 5.070383 -0.115619 -1.388671\n H 7.095724 0.847803 -1.546717"
  },
  {
    "path": "test/qm7/5041.xyz",
    "content": "16\ncharge = 0\n C 0.717678 0.226775 -0.033030\n C 2.139171 0.005774 0.350803\n C 2.685120 -1.088758 0.891895\n C 1.949583 -2.343363 1.227085\n N 4.057030 -1.085570 1.177822\n C 4.817111 -2.070520 1.720910\n O 6.003952 -1.959301 1.927934\n H 0.632619 0.457172 -1.100127\n H 0.296547 1.082669 0.504659\n H 0.079333 -0.632911 0.168365\n H 2.806269 0.845752 0.162963\n H 0.897319 -2.253234 0.971777\n H 2.018676 -2.571329 2.294711\n H 2.356139 -3.200093 0.681837\n H 4.570978 -0.243794 0.957290\n H 4.256564 -2.986759 1.962398"
  },
  {
    "path": "test/qm7/5042.xyz",
    "content": "18\ncharge = 0\n C 0.996985 -0.098291 -0.433575\n C 2.458160 0.044752 -0.173863\n C 3.073552 0.464434 0.932092\n C 2.365731 0.896924 2.184825\n N 2.733297 0.027608 3.309467\n C 4.575757 0.549158 0.988096\n O 5.154105 -0.327073 1.930386\n H 0.766587 -1.117301 -0.759966\n H 0.681701 0.564691 -1.246028\n H 0.378438 0.123346 0.436060\n H 3.097600 -0.230101 -1.011659\n H 1.283438 0.960214 2.027779\n H 2.707332 1.907178 2.439294\n H 2.326294 -0.892216 3.187021\n H 2.386699 0.401428 4.183916\n H 4.861950 1.591895 1.210236\n H 4.996672 0.299676 0.010621\n H 4.580684 -0.287632 2.714998"
  },
  {
    "path": "test/qm7/5043.xyz",
    "content": "18\ncharge = 0\n C 1.249249 0.759569 0.066087\n C 2.140587 -0.104788 -0.763277\n C 3.422366 0.032544 -1.098604\n C 4.473288 1.078571 -0.816382\n N 5.705024 0.510547 -0.270837\n C 4.094759 2.264637 0.046498\n O 3.899522 1.842366 1.385977\n H 0.601835 0.134079 0.686962\n H 0.584041 1.352437 -0.572241\n H 1.795345 1.428053 0.727407\n H 1.650672 -0.989854 -1.166247\n H 3.825132 -0.760527 -1.729724\n H 4.733285 1.513780 -1.792447\n H 5.998899 -0.285785 -0.823617\n H 5.508354 0.166177 0.662576\n H 3.191896 2.746684 -0.348724\n H 4.922807 2.978969 -0.008252\n H 4.083929 2.579623 1.970134"
  },
  {
    "path": "test/qm7/5044.xyz",
    "content": "16\ncharge = 0\n C 0.413372 0.098356 -0.140797\n C 1.879070 0.071840 0.121142\n C 2.822240 0.372094 -0.763871\n C 4.285237 0.359942 -0.466899\n N 5.002003 -0.564228 -1.321474\n C 6.073164 -0.211569 -2.064958\n O 6.576028 0.888021 -2.095243\n H -0.039016 -0.879673 0.051196\n H 0.195538 0.380662 -1.172361\n H -0.090027 0.809848 0.521398\n H 2.186384 -0.207198 1.128967\n H 2.542543 0.651266 -1.778622\n H 4.453163 0.114456 0.587539\n H 4.733828 1.339465 -0.651539\n H 4.664704 -1.509325 -1.395069\n H 6.458657 -1.058239 -2.664309"
  },
  {
    "path": "test/qm7/5045.xyz",
    "content": "18\ncharge = 0\n C 2.872427 -0.754556 -1.338444\n C 2.677196 -0.678157 0.145666\n C 2.061193 -1.647345 0.814843\n C 3.205996 0.569932 0.815034\n N 2.976813 0.704736 2.243760\n C 4.711547 0.753110 0.598096\n O 5.153364 1.943374 1.188942\n H 2.314327 -1.587346 -1.767373\n H 3.926738 -0.888483 -1.597909\n H 2.543269 0.168849 -1.825927\n H 1.684226 -2.526950 0.305261\n H 1.902238 -1.601539 1.885760\n H 2.721714 1.432094 0.336334\n H 3.282043 -0.128231 2.734835\n H 1.996936 0.841269 2.453125\n H 4.947752 0.802925 -0.466316\n H 5.234888 -0.123402 1.016374\n H 4.640643 2.013500 2.008118"
  },
  {
    "path": "test/qm7/5046.xyz",
    "content": "16\ncharge = 0\n C 0.861773 -0.302402 0.001012\n C 2.251433 0.234778 0.118827\n C 2.525559 1.435964 0.617410\n C 3.356013 -0.655417 -0.381725\n N 3.443054 -1.903096 0.347542\n C 3.227899 -3.112283 -0.215748\n O 2.949189 -3.307000 -1.376280\n H 0.128000 0.395706 0.404693\n H 0.761709 -1.254532 0.529997\n H 0.614564 -0.504015 -1.046069\n H 1.740842 2.099434 0.963928\n H 3.545043 1.801318 0.683654\n H 4.312964 -0.128356 -0.331492\n H 3.178707 -0.934285 -1.424006\n H 3.647716 -1.871038 1.332258\n H 3.338134 -3.935476 0.515488"
  },
  {
    "path": "test/qm7/5047.xyz",
    "content": "16\ncharge = 0\n C 0.906514 -0.240879 0.165708\n C 2.342415 0.163240 0.061704\n C 2.595343 1.633180 -0.042791\n C 3.300455 -0.765053 0.066049\n N 4.669155 -0.544330 -0.023113\n C 5.609336 -1.524787 -0.014429\n O 6.797995 -1.330716 -0.090523\n H 0.433645 0.209699 1.045467\n H 0.792168 -1.323665 0.238688\n H 0.337156 0.101868 -0.705475\n H 2.091493 2.049116 -0.921851\n H 3.650577 1.900182 -0.116951\n H 2.187202 2.157024 0.828195\n H 3.040560 -1.815566 0.145095\n H 5.023861 0.396745 -0.100783\n H 5.165904 -2.534159 0.073721"
  },
  {
    "path": "test/qm7/5048.xyz",
    "content": "18\ncharge = 0\n C 1.006936 0.060730 0.107291\n C 2.525955 -0.049415 0.113498\n C 3.063744 0.226920 1.515637\n C 2.950602 -1.438728 -0.356675\n N 3.021624 0.968236 -0.821748\n C 4.313187 1.215175 -1.119143\n O 5.276706 0.639684 -0.663753\n H 0.575467 -0.674847 0.787744\n H 0.602580 -0.127981 -0.891464\n H 0.682759 1.052580 0.435574\n H 2.679294 -0.518675 2.215703\n H 2.750160 1.215411 1.859825\n H 4.152708 0.184326 1.522835\n H 2.565176 -2.197741 0.328272\n H 4.037198 -1.516153 -0.388545\n H 2.555961 -1.644203 -1.354649\n H 2.337903 1.539846 -1.289021\n H 4.412458 2.037526 -1.855471"
  },
  {
    "path": "test/qm7/5049.xyz",
    "content": "20\ncharge = 0\n C 1.050217 0.058982 -0.071074\n C 2.574840 0.061008 -0.013261\n C 3.111703 1.366448 -0.589612\n C 3.060711 -0.044454 1.437714\n N 2.634268 -1.282120 2.092378\n C 3.141210 -1.098169 -0.845376\n O 2.673740 -2.366745 -0.470738\n H 0.631683 0.848954 0.560644\n H 0.637541 -0.901216 0.243900\n H 0.706566 0.233177 -1.094109\n H 2.751116 2.227228 -0.019639\n H 2.787964 1.494705 -1.625658\n H 4.205650 1.389327 -0.575122\n H 2.739433 0.856047 1.983219\n H 4.155655 -0.037600 1.433511\n H 1.649791 -1.243769 2.326830\n H 3.139293 -1.420868 2.957851\n H 4.242248 -1.049910 -0.793469\n H 2.865173 -0.951284 -1.895456\n H 2.723590 -2.386450 0.501776"
  },
  {
    "path": "test/qm7/5050.xyz",
    "content": "20\ncharge = 0\n C 1.669800 0.397209 0.921882\n C 2.537593 -0.455829 0.004650\n C 1.705755 -1.542698 -0.661544\n C 3.314081 0.368823 -1.041219\n N 2.508613 1.103810 -2.002641\n C 4.281389 1.371448 -0.418017\n O 5.182987 0.803615 0.505996\n H 1.159079 -0.226380 1.659391\n H 0.893988 0.925325 0.358547\n H 2.245793 1.147269 1.471058\n H 3.293765 -0.961803 0.618981\n H 2.318815 -2.170995 -1.313609\n H 1.237838 -2.191259 0.083157\n H 0.900879 -1.113074 -1.265824\n H 3.921970 -0.342759 -1.612961\n H 1.864360 1.731732 -1.537297\n H 1.961787 0.482138 -2.582780\n H 3.716142 2.198534 0.036604\n H 4.884372 1.803195 -1.217849\n H 4.703712 0.578799 1.306564"
  },
  {
    "path": "test/qm7/5051.xyz",
    "content": "18\ncharge = 0\n C 0.832298 0.610666 0.339429\n C 2.269024 0.152873 0.537551\n C 2.511368 -0.302087 1.968398\n C 2.598931 -0.945905 -0.471892\n N 3.978986 -1.374738 -0.457133\n C 4.925746 -0.806648 -1.234006\n O 4.734948 0.094956 -2.017853\n H 0.580762 1.420741 1.027670\n H 0.130224 -0.209130 0.524735\n H 0.665165 0.971338 -0.678541\n H 2.935806 0.995048 0.319352\n H 1.867410 -1.151271 2.222610\n H 2.292076 0.500192 2.676876\n H 3.549878 -0.602855 2.127886\n H 2.387096 -0.586822 -1.481141\n H 1.964102 -1.819468 -0.288037\n H 4.266073 -2.104499 0.171283\n H 5.921717 -1.266009 -1.084788"
  },
  {
    "path": "test/qm7/5052.xyz",
    "content": "14\ncharge = 0\n C 0.885907 0.046877 0.012898\n C 2.410345 -0.027593 0.014606\n C 2.979393 -0.807352 1.198769\n C 2.650996 -0.186006 2.470217\n N 2.379702 0.323652 3.464478\n C 2.895066 -0.618541 -1.283593\n O 3.618267 -1.570699 -1.376314\n H 0.527347 0.554939 0.909267\n H 0.446590 -0.953650 -0.011849\n H 0.521698 0.599373 -0.855982\n H 2.799521 1.000024 0.038336\n H 4.065377 -0.890018 1.111262\n H 2.592641 -1.830456 1.193790\n H 2.517469 -0.099160 -2.191093"
  },
  {
    "path": "test/qm7/5054.xyz",
    "content": "14\ncharge = 0\n C 1.054287 -0.067217 0.023460\n C 2.504582 -0.053018 0.038840\n C 3.706385 -0.049258 0.043333\n C 5.158904 -0.045688 0.048179\n N 5.676225 0.918566 1.001100\n C 7.001297 1.089334 1.170296\n O 7.851445 0.476690 0.564906\n H 0.652651 0.940721 -0.105354\n H 0.653892 -0.476105 0.954210\n H 0.684495 -0.682565 -0.800342\n H 5.542423 0.188467 -0.950915\n H 5.541246 -1.042206 0.294933\n H 5.024820 1.462772 1.539272\n H 7.237438 1.857897 1.930081"
  },
  {
    "path": "test/qm7/5055.xyz",
    "content": "16\ncharge = 0\n C 2.642924 -1.104240 -1.030005\n C 3.051682 0.103303 -0.192964\n C 3.165391 -0.208640 1.261934\n C 4.286087 -0.077520 1.965179\n N 4.423545 -0.366200 3.315101\n C 5.575048 -0.229242 4.023728\n O 5.688211 -0.483230 5.197380\n H 2.535920 -0.834630 -2.083284\n H 1.686036 -1.510928 -0.692078\n H 3.386191 -1.901259 -0.955422\n H 2.311800 0.900230 -0.337530\n H 4.004727 0.501787 -0.555190\n H 2.268479 -0.576820 1.758493\n H 5.199766 0.282358 1.500861\n H 3.624669 -0.705016 3.831927\n H 6.409634 0.145326 3.402060"
  },
  {
    "path": "test/qm7/5056.xyz",
    "content": "16\ncharge = 0\n C 2.384656 0.527824 -1.453858\n C 2.231310 0.075964 -0.005176\n C 2.963624 -1.194774 0.307649\n C 2.346149 -2.336376 0.609619\n N 4.356941 -1.075227 0.237979\n C 5.249665 -2.056396 -0.070960\n O 6.445953 -1.899176 -0.072800\n H 1.851203 1.465271 -1.623344\n H 1.980418 -0.221864 -2.137329\n H 3.431984 0.688122 -1.718543\n H 1.176794 -0.066119 0.237136\n H 2.596040 0.865843 0.664696\n H 1.266083 -2.384838 0.583781\n H 2.879986 -3.236211 0.885540\n H 4.765239 -0.163835 0.388183\n H 4.763245 -3.008288 -0.341182"
  },
  {
    "path": "test/qm7/5058.xyz",
    "content": "20\ncharge = 0\n C 1.159167 -0.188882 -0.215384\n C 2.641809 -0.088602 0.108395\n C 3.154245 -0.995783 1.233116\n C 2.562032 -0.601076 2.581692\n N 2.888826 -2.394353 0.879745\n C 4.683422 -0.883635 1.304627\n O 5.299452 -1.378615 0.147482\n H 0.893032 0.536710 -0.987134\n H 0.527104 0.015889 0.652188\n H 0.884947 -1.171931 -0.608795\n H 2.878410 0.942656 0.390024\n H 3.227532 -0.304945 -0.788855\n H 1.473898 -0.694081 2.581547\n H 2.812777 0.432208 2.839365\n H 2.950953 -1.246254 3.375138\n H 1.929033 -2.525049 0.588622\n H 3.039795 -2.995431 1.682409\n H 5.031323 -1.428400 2.198428\n H 4.978653 0.163081 1.423807\n H 4.762888 -2.148098 -0.098148"
  },
  {
    "path": "test/qm7/5059.xyz",
    "content": "18\ncharge = 0\n C 2.900650 -0.184073 1.257270\n C 2.456621 0.214049 -0.138697\n C 2.965098 -0.714731 -1.238194\n C 2.388457 -0.352905 -2.598201\n N 4.415741 -0.723196 -1.287285\n C 5.174239 -1.819756 -1.074426\n O 4.760372 -2.923271 -0.800436\n H 2.506750 0.505749 2.006641\n H 3.989500 -0.184158 1.343644\n H 2.552422 -1.188969 1.508443\n H 2.782010 1.238544 -0.361998\n H 1.363115 0.228121 -0.191285\n H 2.689175 -1.742844 -0.989879\n H 2.674776 0.663351 -2.887910\n H 1.297311 -0.396038 -2.577656\n H 2.744834 -1.040802 -3.366840\n H 4.892091 0.131966 -1.524423\n H 6.254647 -1.601546 -1.178178"
  },
  {
    "path": "test/qm7/5060.xyz",
    "content": "20\ncharge = 0\n C 1.275085 0.105778 -0.698181\n C 2.787964 0.022621 -0.572753\n C 3.314912 -1.329317 -0.091991\n C 2.916150 -2.496104 -0.995048\n N 3.479398 -2.360275 -2.341036\n C 4.828069 -1.293620 0.122531\n O 5.557470 -0.991253 -1.040731\n H 0.960291 1.116048 -0.969367\n H 0.783135 -0.151414 0.244519\n H 0.884048 -0.570029 -1.463939\n H 3.132709 0.785359 0.133505\n H 3.263349 0.281246 -1.523911\n H 2.865096 -1.536175 0.889295\n H 1.823369 -2.609481 -1.001158\n H 3.322539 -3.416211 -0.564034\n H 3.000320 -1.633887 -2.859768\n H 3.367159 -3.218662 -2.864659\n H 5.146353 -2.260666 0.545965\n H 5.073552 -0.524744 0.862766\n H 5.154642 -1.525315 -1.747715"
  },
  {
    "path": "test/qm7/5061.xyz",
    "content": "20\ncharge = 0\n C 1.891601 -0.072031 2.370198\n C 2.466509 0.186188 0.985949\n C 3.989393 0.051986 0.887766\n C 4.574768 -1.309418 0.498098\n N 6.025663 -1.268997 0.336729\n C 4.261659 -2.456487 1.455220\n O 2.927425 -2.914729 1.394724\n H 0.811491 0.095400 2.381447\n H 2.336314 0.603897 3.106868\n H 2.067459 -1.098854 2.691272\n H 2.191886 1.201246 0.681015\n H 1.992497 -0.484077 0.261423\n H 4.357412 0.764416 0.140071\n H 4.444554 0.359640 1.839298\n H 4.157946 -1.592828 -0.479448\n H 6.463201 -1.033489 1.222061\n H 6.283005 -0.529472 -0.306579\n H 4.423963 -2.136608 2.490082\n H 4.968111 -3.268668 1.246284\n H 2.796853 -3.340137 0.543932"
  },
  {
    "path": "test/qm7/5062.xyz",
    "content": "18\ncharge = 0\n C 0.675430 -0.749375 0.087026\n C 2.159068 -0.487127 -0.110004\n C 2.723681 0.497171 0.901313\n C 4.211597 0.775112 0.734602\n N 4.550151 1.414102 -0.519332\n C 4.604541 2.755294 -0.661807\n O 4.400319 3.558782 0.219335\n H 0.290839 -1.457633 -0.650305\n H 0.098048 0.174417 -0.006317\n H 0.476231 -1.162015 1.079929\n H 2.325316 -0.104617 -1.123503\n H 2.711514 -1.432679 -0.042886\n H 2.562879 0.111202 1.914646\n H 2.182472 1.447242 0.842019\n H 4.781749 -0.156279 0.806407\n H 4.555188 1.438224 1.530223\n H 4.713011 0.850500 -1.335269\n H 4.870866 3.056588 -1.693177"
  },
  {
    "path": "test/qm7/5063.xyz",
    "content": "15\ncharge = 0\n C 0.589308 -0.488502 0.385243\n C 1.928606 -0.434555 -0.256621\n C 3.086953 -0.466500 0.399837\n C 4.407411 -0.427825 -0.239102\n N 5.492581 -0.936340 0.210772\n N 4.469553 0.187935 -1.467904\n O 5.760097 0.306905 -1.963352\n H -0.000004 0.397247 0.127424\n H 0.662017 -0.549228 1.472285\n H 0.021598 -1.352574 0.026150\n H 1.950532 -0.386389 -1.343285\n H 3.097993 -0.558939 1.482937\n H 5.355986 -1.431456 1.083330\n H 4.005556 1.085661 -1.512670\n H 6.280313 -0.133949 -1.252055"
  },
  {
    "path": "test/qm7/5064.xyz",
    "content": "15\ncharge = 0\n C 0.785039 -0.982397 0.329323\n C 1.985330 -0.104900 0.166108\n C 3.014602 -0.121431 1.011595\n C 1.997373 0.786972 -1.017376\n N 1.442612 0.584109 -2.152482\n N 2.711452 1.951013 -0.876448\n O 2.579301 2.821439 -1.946206\n H 0.842427 -1.544339 1.261543\n H 0.708343 -1.705264 -0.488933\n H -0.138388 -0.397338 0.326502\n H 3.008788 -0.766264 1.883185\n H 3.895823 0.485190 0.842357\n H 0.989600 -0.318163 -2.215601\n H 2.563423 2.445984 -0.007488\n H 1.997875 2.299289 -2.546679"
  },
  {
    "path": "test/qm7/5065.xyz",
    "content": "15\ncharge = 0\n C 1.112178 0.109081 -0.073434\n C 2.606520 0.122722 0.140304\n C 3.273674 -1.158359 0.184782\n C 4.589810 -1.417921 0.362867\n N 5.125577 -2.660871 0.390153\n N 3.085793 1.308247 0.256153\n O 4.467188 1.331225 0.454878\n H 0.736329 -0.909591 -0.167714\n H 0.847911 0.657285 -0.979321\n H 0.599368 0.587737 0.762583\n H 2.616437 -2.015515 0.056649\n H 5.297791 -0.613244 0.496221\n H 4.554006 -3.477644 0.275849\n H 6.107890 -2.792787 0.525449\n H 4.644128 2.272646 0.517591"
  },
  {
    "path": "test/qm7/5066.xyz",
    "content": "17\ncharge = 0\n C 0.983637 0.255777 -0.097840\n C 2.477726 -0.031313 0.029690\n C 3.030075 0.446715 1.366799\n C 2.746549 -1.501984 -0.180864\n N 2.446756 -2.479392 0.584781\n N 3.324182 -1.813469 -1.381550\n O 3.702888 -3.140981 -1.506587\n H 0.792448 1.326556 0.003976\n H 0.420698 -0.261755 0.682944\n H 0.599132 -0.072642 -1.065010\n H 2.991988 0.511615 -0.772845\n H 2.532373 -0.054610 2.200740\n H 2.864349 1.520162 1.481612\n H 4.101503 0.254397 1.453014\n H 1.965692 -2.188859 1.427061\n H 4.073720 -1.208810 -1.688430\n H 3.374793 -3.508797 -0.653582"
  },
  {
    "path": "test/qm7/5067.xyz",
    "content": "13\ncharge = 0\n C 1.287158 -0.266214 -0.229014\n C 2.739882 0.048331 -0.187098\n C 3.633362 -0.515347 0.893210\n C 2.950655 -1.365538 1.850922\n N 2.412054 -2.039084 2.610599\n N 3.213290 0.808175 -1.088760\n O 4.574638 1.017045 -0.929737\n H 0.793882 0.054737 0.692777\n H 1.125913 -1.344655 -0.312729\n H 0.826816 0.235042 -1.078698\n H 4.118830 0.309097 1.425924\n H 4.448839 -1.079435 0.428517\n H 4.790200 1.596445 -1.665514"
  },
  {
    "path": "test/qm7/5068.xyz",
    "content": "17\ncharge = 0\n C 0.984477 -0.581387 1.326685\n C 1.605338 0.335986 0.327332\n C 2.865767 1.059414 0.688881\n C 2.591387 2.461383 1.226743\n N 3.842167 3.094034 1.615698\n N 0.998056 0.455378 -0.784925\n O 1.642349 1.335823 -1.650209\n H 1.663276 -1.407741 1.559067\n H 0.046637 -0.985719 0.947789\n H 0.792915 -0.053425 2.266171\n H 3.501987 1.137150 -0.197119\n H 3.411534 0.495853 1.449710\n H 1.960605 2.389177 2.118657\n H 2.019899 3.019554 0.472614\n H 4.418741 3.256444 0.798221\n H 3.667088 3.999500 2.033148\n H 1.092258 1.290285 -2.436163"
  },
  {
    "path": "test/qm7/5069.xyz",
    "content": "13\ncharge = 0\n C 0.870496 -0.012104 0.016104\n C 2.317496 -0.037403 0.007512\n C 3.520948 -0.057407 -0.003453\n C 4.949342 -0.110219 -0.036424\n N 5.683089 -0.732241 -0.882380\n N 5.581933 0.619488 0.936504\n O 6.942217 0.378593 1.016119\n H 0.472504 -0.819856 0.635352\n H 0.474646 -0.133812 -0.994846\n H 0.501094 0.935333 0.415336\n H 5.136504 -1.192212 -1.598610\n H 5.161513 0.595598 1.855280\n H 7.075307 -0.232357 0.255706"
  },
  {
    "path": "test/qm7/5070.xyz",
    "content": "17\ncharge = 0\n C 2.089981 0.679203 1.465148\n C 2.503530 0.081486 0.124174\n C 3.036949 1.099626 -0.832229\n C 2.111590 2.123545 -1.431666\n N 1.801931 1.756571 -2.809530\n N 4.274999 1.026246 -1.112586\n O 4.668811 2.005903 -2.025194\n H 1.673347 -0.091633 2.116829\n H 1.330245 1.455918 1.347925\n H 2.948804 1.123838 1.972646\n H 1.640309 -0.402414 -0.347498\n H 3.267657 -0.683839 0.273527\n H 2.574168 3.114856 -1.325424\n H 1.178957 2.131459 -0.862754\n H 2.648250 1.817800 -3.362892\n H 1.140972 2.415946 -3.201521\n H 5.609101 1.834680 -2.119754"
  },
  {
    "path": "test/qm7/5071.xyz",
    "content": "17\ncharge = 0\n C 1.629603 0.675869 -0.699369\n C 3.018395 0.827200 -0.104157\n C 3.614147 -0.510358 0.320314\n C 4.984421 -0.390691 0.924258\n N 5.353075 0.338444 1.906608\n N 5.932590 -1.208252 0.373730\n O 7.222767 -0.967712 0.817743\n H 1.218704 1.643038 -0.995835\n H 0.938179 0.226349 0.018751\n H 1.645473 0.036227 -1.586082\n H 2.977565 1.498288 0.759226\n H 3.686159 1.306014 -0.827730\n H 3.651078 -1.192003 -0.536428\n H 2.959714 -0.989166 1.057246\n H 4.591234 0.868806 2.310079\n H 5.921313 -1.298464 -0.632871\n H 7.059702 -0.264299 1.488218"
  },
  {
    "path": "test/qm7/5072.xyz",
    "content": "18\ncharge = 0\n C 2.183912 0.616213 1.397430\n C 2.581857 0.019592 0.051221\n C 2.636154 1.038473 -1.043611\n C 1.385673 1.724653 -1.490118\n N 3.784755 1.273796 -1.541958\n O 3.733503 2.239634 -2.531161\n C 5.028457 2.428286 -3.054405\n H 2.124865 -0.161574 2.161722\n H 1.209080 1.107916 1.350282\n H 2.917226 1.356918 1.723953\n H 1.859302 -0.756410 -0.229599\n H 3.561579 -0.456614 0.122710\n H 0.506541 1.297548 -1.007664\n H 1.277827 1.643921 -2.574030\n H 1.428600 2.793140 -1.262483\n H 4.933468 3.196776 -3.822019\n H 5.411401 1.506118 -3.501316\n H 5.721230 2.765913 -2.278051"
  },
  {
    "path": "test/qm7/5073.xyz",
    "content": "20\ncharge = 0\n C 2.892419 -0.508909 0.604310\n C 1.871579 0.608971 0.492758\n C 2.352431 1.787157 -0.329916\n C 1.232108 2.784338 -0.613747\n N 0.275890 2.227264 -1.557861\n O 3.407783 2.413539 0.375268\n C 4.332569 3.080319 -0.437093\n H 2.524260 -1.318816 1.238162\n H 3.825983 -0.141998 1.035583\n H 3.119108 -0.936008 -0.377145\n H 1.616789 0.986367 1.489695\n H 0.944812 0.247043 0.039622\n H 2.738369 1.413430 -1.294988\n H 1.678058 3.734641 -0.941464\n H 0.712310 2.989273 0.327225\n H 0.667813 2.203632 -2.491423\n H -0.559428 2.795493 -1.602747\n H 5.093037 3.507441 0.217945\n H 3.877873 3.896089 -1.014860\n H 4.819248 2.389802 -1.140136"
  },
  {
    "path": "test/qm7/5074.xyz",
    "content": "18\ncharge = 0\n C 3.142576 -0.812501 1.175159\n C 2.597007 0.065168 0.061674\n C 3.029616 -0.387647 -1.333902\n C 4.494176 -0.253065 -1.558789\n N 5.197852 -1.263765 -1.856343\n O 6.526533 -0.933213 -2.029018\n C 7.255928 -2.093692 -2.360727\n H 2.808818 -0.461188 2.154043\n H 4.235190 -0.822630 1.177370\n H 2.807801 -1.846867 1.058490\n H 2.912562 1.103110 0.218008\n H 1.503373 0.072496 0.098820\n H 2.507374 0.220702 -2.082281\n H 2.744674 -1.429233 -1.504953\n H 4.962219 0.730569 -1.461546\n H 8.289703 -1.770487 -2.484018\n H 6.893566 -2.533693 -3.294321\n H 7.195614 -2.839272 -1.562564"
  },
  {
    "path": "test/qm7/5075.xyz",
    "content": "12\ncharge = 0\n C 1.021455 0.033943 -0.085777\n C 2.352507 0.034227 -0.073241\n C 3.194946 0.975322 -0.879562\n C 3.889190 2.043759 -0.067239\n O 3.738956 2.215889 1.106730\n C 3.056758 -0.907297 0.742064\n N 3.650605 -1.672675 1.364758\n H 0.473845 0.735324 -0.704263\n H 0.451041 -0.659220 0.518806\n H 2.582372 1.486629 -1.630736\n H 3.968227 0.435041 -1.439193\n H 4.567899 2.692159 -0.661750"
  },
  {
    "path": "test/qm7/5076.xyz",
    "content": "12\ncharge = 0\n C 1.192832 0.374964 -0.086869\n C 2.310036 1.039921 0.160973\n C 3.486788 0.464612 0.920278\n C 3.040924 -0.635164 1.876248\n O 3.407155 -1.769634 1.842717\n C 4.547889 0.036175 0.018309\n N 5.383505 -0.274750 -0.705932\n H 0.384212 0.837097 -0.639983\n H 1.042088 -0.651247 0.232821\n H 2.435620 2.057528 -0.194205\n H 3.900299 1.259500 1.557927\n H 2.313750 -0.271483 2.630718"
  },
  {
    "path": "test/qm7/5077.xyz",
    "content": "12\ncharge = 0\n C 1.866350 0.505745 0.286632\n C 2.869689 -0.294209 -0.040057\n C 2.685752 -1.627899 -0.699747\n C 3.289425 -1.675063 -2.078473\n O 2.704734 -1.979338 -3.079062\n C 4.722102 -1.316620 -2.146496\n N 5.840049 -1.047994 -2.173607\n H 2.043910 1.460456 0.767004\n H 0.833645 0.234363 0.092607\n H 3.893224 0.008018 0.166581\n H 1.631723 -1.889582 -0.798761\n H 3.185686 -2.406266 -0.106832"
  },
  {
    "path": "test/qm7/5078.xyz",
    "content": "12\ncharge = 0\n C 1.059052 0.235229 0.087500\n C 2.522643 0.051809 -0.054079\n C 3.181785 -0.878845 -0.769317\n C 2.522605 -1.929769 -1.576331\n O 3.121478 -2.755047 -2.210571\n C 4.612137 -0.876132 -0.767896\n N 5.762711 -0.858961 -0.755237\n H 0.786612 0.177998 1.146341\n H 0.457594 -0.482992 -0.463928\n H 0.785964 1.243400 -0.240613\n H 3.133361 0.765370 0.493799\n H 1.417718 -1.912569 -1.562599"
  },
  {
    "path": "test/qm7/5079.xyz",
    "content": "14\ncharge = 0\n C 1.069178 0.586773 -0.066028\n C 2.503991 0.221713 0.036673\n C 3.060648 -0.681079 0.853626\n C 2.338567 -1.521569 1.867011\n O 2.318153 -2.860427 1.416924\n C 4.471401 -0.900797 0.775957\n N 5.608767 -1.083901 0.746963\n H 0.735857 0.481442 -1.102841\n H 0.925729 1.639477 0.198463\n H 0.419995 -0.018914 0.563695\n H 3.172858 0.751141 -0.637063\n H 1.322211 -1.141366 2.010047\n H 2.862961 -1.435482 2.826032\n H 2.335674 -3.445462 2.177131"
  },
  {
    "path": "test/qm7/5080.xyz",
    "content": "12\ncharge = 0\n C 0.998020 0.039344 0.105065\n C 2.475049 -0.036135 0.173179\n C 3.235446 -0.865068 -0.547317\n C 4.689251 -0.905786 -0.447919\n O 5.401134 -1.642557 -1.084506\n C 5.307962 0.036470 0.512384\n N 5.804318 0.762075 1.253783\n H 0.682944 1.050924 -0.170322\n H 0.563229 -0.157274 1.090333\n H 0.581714 -0.667982 -0.612255\n H 2.966639 0.642438 0.868904\n H 2.811084 -1.566659 -1.258741"
  },
  {
    "path": "test/qm7/5081.xyz",
    "content": "18\ncharge = 0\n C 0.551285 0.557825 0.758932\n C 1.982247 0.162385 0.880977\n C 2.997831 0.999918 1.045028\n C 4.421428 0.584680 1.196323\n O 5.214951 1.280252 0.262736\n C 4.941545 0.876446 2.605187\n N 6.381910 0.658271 2.630687\n H -0.053085 0.104944 1.551567\n H 0.129154 0.213773 -0.190627\n H 0.429517 1.641158 0.814308\n H 2.196259 -0.904610 0.823266\n H 2.820796 2.074177 1.082503\n H 4.493031 -0.503007 1.022082\n H 6.102715 1.280898 0.654985\n H 4.379130 0.278908 3.334177\n H 4.756324 1.931930 2.825668\n H 6.604007 -0.326276 2.709154\n H 6.820046 1.134336 3.406547"
  },
  {
    "path": "test/qm7/5082.xyz",
    "content": "14\ncharge = 0\n C 0.873498 0.070974 -0.017255\n C 2.358190 0.111893 0.053347\n C 3.079487 -0.140563 1.137432\n C 4.576986 -0.063550 1.163260\n O 5.075267 0.990786 1.958106\n C 5.143946 -1.353434 1.599285\n N 5.566957 -2.356223 1.970125\n H 0.540732 -0.660373 -0.760138\n H 0.473662 1.039994 -0.331220\n H 0.430309 -0.190359 0.944822\n H 2.880703 0.369705 -0.867073\n H 2.595503 -0.411572 2.074024\n H 4.945268 0.131710 0.152369\n H 4.802103 0.847721 2.869905"
  },
  {
    "path": "test/qm7/5083.xyz",
    "content": "12\ncharge = 0\n C 0.887233 0.015170 -0.127675\n C 2.369796 0.045929 0.029331\n C 3.069294 1.085905 0.486991\n C 3.076006 -1.188140 -0.363084\n O 2.527520 -2.174287 -0.786187\n C 4.546653 -1.194379 -0.221331\n N 5.691852 -1.232291 -0.123311\n H 0.443772 0.960436 0.183506\n H 0.454515 -0.794908 0.464221\n H 0.614600 -0.182694 -1.167081\n H 2.578172 2.005743 0.782948\n H 4.149187 1.048427 0.578870"
  },
  {
    "path": "test/qm7/5084.xyz",
    "content": "18\ncharge = 0\n C 3.815318 2.145652 0.219830\n C 3.371579 0.740695 0.471393\n C 2.851818 0.346715 1.629293\n C 3.554868 -0.243333 -0.652947\n O 3.178143 0.338605 -1.876648\n C 5.006579 -0.723483 -0.751954\n N 5.155004 -1.502516 -1.973896\n H 3.668064 2.766217 1.104453\n H 3.255067 2.572583 -0.614870\n H 4.872075 2.192169 -0.061271\n H 2.753072 1.027090 2.467961\n H 2.502915 -0.670377 1.775490\n H 2.924936 -1.123792 -0.443228\n H 3.671749 -0.165248 -2.543605\n H 5.273565 -1.262475 0.165518\n H 5.661282 0.148389 -0.830390\n H 4.809307 -2.446495 -1.854534\n H 6.119928 -1.563077 -2.266605"
  },
  {
    "path": "test/qm7/5085.xyz",
    "content": "14\ncharge = 0\n C 1.019225 0.157941 -0.225265\n C 2.476799 0.029134 0.080243\n C 3.031201 0.432936 1.216935\n C 3.287117 -0.593264 -1.037018\n O 3.257454 0.185256 -2.214559\n C 4.672886 -0.887873 -0.642045\n N 5.765134 -1.098543 -0.353235\n H 0.496219 0.685716 0.572011\n H 0.560954 -0.829904 -0.342154\n H 0.861108 0.692265 -1.165109\n H 2.430314 0.890373 1.994788\n H 4.090469 0.312594 1.413862\n H 2.826727 -1.547023 -1.319444\n H 3.638483 1.046211 -2.010919"
  },
  {
    "path": "test/qm7/5086.xyz",
    "content": "12\ncharge = 0\n C 0.898376 -0.076184 -0.051076\n C 2.382018 0.121520 -0.040846\n C 3.059069 1.250973 0.228435\n C 2.449976 2.538976 0.573035\n O 3.109725 3.520613 0.806172\n C 3.141693 -1.049291 -0.359583\n N 3.720795 -2.010459 -0.620001\n H 0.353413 0.831455 0.194082\n H 0.623704 -0.855261 0.664588\n H 0.577834 -0.423333 -1.036624\n H 4.143478 1.249911 0.198886\n H 1.345530 2.583381 0.613332"
  },
  {
    "path": "test/qm7/5087.xyz",
    "content": "14\ncharge = 0\n C 0.890775 -0.212660 -0.070263\n C 2.371501 -0.003889 0.039475\n C 3.079167 1.036951 -0.417588\n C 2.557082 2.242753 -1.121478\n O 3.107649 3.431001 -0.592784\n C 3.082758 -1.059451 0.695705\n N 3.621824 -1.926079 1.230792\n H 0.385518 0.663406 -0.472275\n H 0.465676 -0.446999 0.908279\n H 0.674681 -1.061293 -0.724695\n H 4.154849 1.035524 -0.263370\n H 1.462002 2.274747 -1.119410\n H 2.874958 2.214850 -2.168885\n H 2.873270 3.485339 0.337797"
  },
  {
    "path": "test/qm7/5088.xyz",
    "content": "14\ncharge = 0\n C 0.920337 -0.065951 0.051842\n C 2.455064 -0.054959 0.097974\n C 3.033821 -1.075377 -0.892634\n C 2.923357 1.331585 -0.336068\n O 3.575190 2.090882 0.312200\n C 2.916648 -0.353619 1.450454\n N 3.261108 -0.625719 2.512259\n H 0.579956 0.202781 -0.951029\n H 0.498138 0.639758 0.768254\n H 0.547119 -1.063948 0.285158\n H 2.722444 -0.820302 -1.908433\n H 2.661551 -2.073901 -0.660062\n H 4.123584 -1.092014 -0.851803\n H 2.583765 1.582792 -1.365832"
  },
  {
    "path": "test/qm7/5089.xyz",
    "content": "16\ncharge = 0\n C 0.952738 0.080333 0.043953\n C 2.481478 0.067084 0.005428\n C 2.997288 -0.385731 -1.361462\n C 3.013330 1.475660 0.343593\n O 4.410495 1.557237 0.380599\n C 2.989497 -0.839010 1.039009\n N 3.420867 -1.511304 1.867446\n H 0.577945 0.785763 -0.701437\n H 0.580984 0.381512 1.025051\n H 0.549122 -0.906578 -0.186678\n H 2.586795 0.269081 -2.133834\n H 2.688813 -1.409941 -1.576783\n H 4.084816 -0.328870 -1.401994\n H 2.562323 1.809269 1.287231\n H 2.681413 2.154279 -0.446644\n H 4.728786 1.059206 1.140632"
  },
  {
    "path": "test/qm7/5090.xyz",
    "content": "14\ncharge = 0\n C 0.907168 -0.049800 -0.114109\n C 2.428381 -0.050960 0.023173\n C 3.083513 -1.006461 -0.972192\n C 2.967563 1.341924 -0.162279\n O 3.570086 1.976484 0.658229\n C 2.707887 1.944157 -1.492177\n N 2.501301 2.402314 -2.526769\n H 0.525170 -1.058498 0.054726\n H 0.601057 0.260667 -1.116310\n H 0.437626 0.617201 0.611600\n H 2.708612 -0.327975 1.042820\n H 2.847595 -0.727031 -2.002127\n H 2.709348 -2.018575 -0.806276\n H 4.169393 -1.023046 -0.859908"
  },
  {
    "path": "test/qm7/5091.xyz",
    "content": "20\ncharge = 0\n C 0.962232 -0.302367 0.127000\n C 2.446848 -0.034003 -0.078302\n C 2.823656 -0.197896 -1.544853\n C 2.816679 1.342971 0.460425\n O 2.451044 1.415308 1.817964\n C 4.301267 1.673751 0.338639\n N 4.571829 2.897822 1.086922\n H 0.704485 -1.315603 -0.191937\n H 0.359445 0.395425 -0.463956\n H 0.682875 -0.185902 1.174080\n H 3.012390 -0.762523 0.517444\n H 2.352876 0.577369 -2.158516\n H 2.477236 -1.164184 -1.919049\n H 3.901797 -0.150110 -1.711617\n H 2.248599 2.096700 -0.119081\n H 3.006372 2.124286 2.179444\n H 4.597453 1.732075 -0.715134\n H 4.871640 0.863037 0.803310\n H 4.304412 3.717105 0.555329\n H 5.552864 2.988139 1.310978"
  },
  {
    "path": "test/qm7/5092.xyz",
    "content": "16\ncharge = 0\n C 0.862217 -0.118913 0.024038\n C 2.378730 -0.022069 -0.048066\n C 2.838910 0.635528 -1.339909\n C 2.938395 0.687939 1.193638\n O 4.340512 0.649972 1.283653\n C 2.444854 2.074288 1.278817\n N 2.076077 3.162778 1.313668\n H 0.477771 -0.705229 -0.812787\n H 0.399834 0.870811 -0.022957\n H 0.533172 -0.601635 0.948135\n H 2.802459 -1.031235 0.003815\n H 2.473763 1.664260 -1.411113\n H 2.453831 0.086827 -2.201777\n H 3.928255 0.646840 -1.432420\n H 2.574912 0.164226 2.083247\n H 4.711896 1.187536 0.577628"
  },
  {
    "path": "test/qm7/5093.xyz",
    "content": "14\ncharge = 0\n C 0.875984 -0.042985 -0.013300\n C 2.398317 0.091313 0.037161\n C 2.851051 1.419185 0.644113\n C 2.651514 2.595252 -0.267074\n O 2.284182 2.522216 -1.406900\n C 2.987811 -1.017431 0.780301\n N 3.445506 -1.884604 1.381164\n H 0.458071 0.766521 -0.611427\n H 0.451556 -0.001255 0.991913\n H 0.586124 -0.991976 -0.465163\n H 2.787068 0.041059 -0.985596\n H 3.919143 1.399007 0.895599\n H 2.337313 1.619671 1.591764\n H 2.893769 3.578537 0.188846"
  },
  {
    "path": "test/qm7/5094.xyz",
    "content": "16\ncharge = 0\n C 1.317660 0.977500 -0.152684\n C 2.486672 -0.004109 -0.101042\n C 2.132422 -1.284313 0.663552\n C 3.303724 -2.220416 0.851129\n O 4.282643 -1.545843 1.618240\n C 2.944115 -0.327020 -1.449897\n N 3.291574 -0.595696 -2.513144\n H 1.024567 1.250224 0.862903\n H 0.455562 0.529838 -0.651372\n H 1.587300 1.887471 -0.690020\n H 3.333460 0.465105 0.410400\n H 1.328061 -1.813289 0.143778\n H 1.751091 -0.991094 1.646299\n H 3.704353 -2.515837 -0.127596\n H 2.961485 -3.129437 1.363071\n H 5.090409 -2.063383 1.616184"
  },
  {
    "path": "test/qm7/5095.xyz",
    "content": "10\ncharge = 0\n C 1.016974 -0.060916 -0.077360\n C 2.459140 -0.028114 -0.107863\n C 3.663543 0.007384 -0.137885\n C 5.093161 0.025881 -0.152494\n O 5.776234 0.748047 -0.832211\n C 5.715679 -0.944430 0.763834\n N 6.208345 -1.700056 1.477441\n H 0.594418 0.510007 -0.906700\n H 0.652092 0.368148 0.859634\n H 0.656514 -1.090642 -0.138307"
  },
  {
    "path": "test/qm7/5096.xyz",
    "content": "16\ncharge = 0\n C 0.947982 -0.066991 -0.052557\n C 2.398241 -0.053741 -0.058375\n C 3.599913 -0.044699 -0.084013\n C 5.056642 -0.041140 -0.075411\n O 5.561020 0.331170 -1.335819\n C 5.600853 0.910600 0.995137\n N 7.048482 0.973325 0.858420\n H 0.560066 -0.150587 -1.070838\n H 0.544216 0.848549 0.386743\n H 0.565466 -0.914578 0.521701\n H 5.395670 -1.062014 0.175021\n H 6.463880 0.630431 -1.142142\n H 5.249001 0.590746 1.983582\n H 5.191451 1.903794 0.797388\n H 7.500578 0.193688 1.318944\n H 7.425250 1.823838 1.251718"
  },
  {
    "path": "test/qm7/5097.xyz",
    "content": "12\ncharge = 0\n C 0.906245 0.013713 0.043872\n C 2.354316 0.034382 0.055389\n C 3.555442 0.049833 0.060753\n C 5.015671 0.079694 0.089379\n O 5.546005 1.094114 0.905981\n C 5.539806 -1.248110 0.475856\n N 5.961295 -2.270123 0.788640\n H 0.504071 0.860143 0.605518\n H 0.527201 -0.905735 0.495687\n H 0.525842 0.074779 -0.978296\n H 5.393996 0.288714 -0.917399\n H 5.139111 1.023507 1.775918"
  },
  {
    "path": "test/qm7/5098.xyz",
    "content": "14\ncharge = 0\n C 1.063569 -0.298479 0.007438\n C 2.565143 -0.084580 -0.039092\n C 2.961628 1.389914 0.017445\n C 4.469287 1.608318 0.155943\n O 5.228822 0.739745 0.463184\n C 2.467540 2.158130 -1.117660\n N 2.102794 2.758414 -2.027990\n H 0.828196 -1.363435 -0.029880\n H 0.562675 0.183077 -0.835722\n H 0.632302 0.104169 0.928093\n H 2.988615 -0.522629 -0.946541\n H 3.057249 -0.580719 0.799706\n H 2.527744 1.852879 0.918254\n H 4.809525 2.647315 -0.025766"
  },
  {
    "path": "test/qm7/5099.xyz",
    "content": "20\ncharge = 0\n C 2.960123 0.498868 -1.742091\n C 2.572397 0.281491 -0.289695\n C 3.067724 1.335233 0.702565\n C 2.424023 2.692799 0.460668\n O 2.754162 0.896282 2.027976\n C 4.585436 1.478098 0.698254\n N 5.235739 0.197892 0.907562\n H 2.514977 -0.272498 -2.374466\n H 4.042809 0.437309 -1.869207\n H 2.623284 1.465942 -2.123983\n H 2.959148 -0.684353 0.042477\n H 1.477869 0.240251 -0.204909\n H 1.333915 2.611477 0.502988\n H 2.692362 3.101385 -0.516104\n H 2.741854 3.399982 1.229430\n H 1.834514 0.617068 2.040472\n H 4.834986 2.234101 1.458700\n H 4.897976 1.880678 -0.269380\n H 4.944921 -0.176044 1.803318\n H 6.240583 0.309428 0.938326"
  },
  {
    "path": "test/qm7/5100.xyz",
    "content": "16\ncharge = 0\n C 2.983307 -0.485766 -1.319432\n C 2.557142 -0.005683 0.054667\n C 3.057574 -0.881501 1.212496\n C 2.608885 -0.320357 2.559208\n O 2.635616 -2.225937 1.061981\n C 4.530580 -0.920783 1.187303\n N 5.678965 -0.892055 1.175019\n H 2.547452 0.144841 -2.096483\n H 2.661986 -1.513846 -1.493059\n H 4.069476 -0.450776 -1.429075\n H 1.463303 0.013595 0.132354\n H 2.897934 1.019741 0.226175\n H 1.516391 -0.274522 2.583215\n H 2.996733 0.687154 2.716304\n H 2.954680 -0.962895 3.369111\n H 1.678528 -2.239949 1.161335"
  },
  {
    "path": "test/qm7/5101.xyz",
    "content": "16\ncharge = 0\n C 2.963630 -1.857646 -0.041730\n C 2.516495 -0.408710 -0.138588\n C 3.091568 0.400391 -1.314613\n C 2.506467 0.065306 -2.685000\n O 2.828284 -1.254970 -3.046763\n C 4.550808 0.340779 -1.345066\n N 5.700040 0.309651 -1.358796\n H 2.539041 -2.317860 0.853129\n H 4.051439 -1.926687 0.032112\n H 2.651669 -2.435099 -0.910967\n H 2.787701 0.114926 0.782882\n H 1.425779 -0.351165 -0.216788\n H 2.835213 1.452907 -1.140187\n H 2.898380 0.783326 -3.415128\n H 1.417953 0.205389 -2.622311\n H 2.748222 -1.346780 -3.998025"
  },
  {
    "path": "test/qm7/5102.xyz",
    "content": "14\ncharge = 0\n C 0.958896 0.308665 -0.020597\n C 2.454064 0.033506 -0.030053\n C 2.792246 -1.442007 -0.152181\n C 2.516167 -2.241585 1.085895\n O 2.188566 -1.802260 2.152942\n C 2.705184 -3.700213 0.924479\n N 2.855945 -4.830957 0.777903\n H 0.761977 1.380304 0.046288\n H 0.472142 -0.170729 0.830486\n H 0.484888 -0.058332 -0.935371\n H 2.910872 0.427813 0.881575\n H 2.921390 0.558324 -0.867782\n H 3.856286 -1.597804 -0.377427\n H 2.257798 -1.918416 -0.983856"
  },
  {
    "path": "test/qm7/5103.xyz",
    "content": "20\ncharge = 0\n C 0.947240 -0.325173 0.032906\n C 2.464395 -0.256651 0.000526\n C 3.009014 1.022407 0.616291\n C 4.518270 1.124073 0.562064\n O 4.935213 1.136870 -0.783427\n C 5.039931 2.372922 1.259677\n N 6.472481 2.489223 1.015619\n H 0.578611 -1.252296 -0.412238\n H 0.503601 0.506879 -0.521374\n H 0.567796 -0.275906 1.058057\n H 2.821403 -0.330399 -1.030160\n H 2.883958 -1.118262 0.533160\n H 2.688246 1.094437 1.663192\n H 2.589201 1.890274 0.093272\n H 4.947634 0.242220 1.073852\n H 5.819896 1.532569 -0.760432\n H 4.767502 2.346748 2.323916\n H 4.550668 3.243583 0.812360\n H 6.999482 1.874890 1.623798\n H 6.804158 3.430693 1.171541"
  },
  {
    "path": "test/qm7/5104.xyz",
    "content": "16\ncharge = 0\n C 1.166429 0.125099 -0.448399\n C 2.677609 0.150965 -0.292760\n C 3.144153 -0.599177 0.944671\n C 4.655234 -0.572742 1.153648\n O 5.053734 -1.144067 2.375340\n C 5.352285 -1.212671 0.023622\n N 5.875823 -1.744684 -0.850911\n H 0.851825 0.672385 -1.339116\n H 0.670866 0.579169 0.413962\n H 0.797192 -0.899712 -0.541376\n H 3.023769 1.189348 -0.236483\n H 3.147198 -0.281742 -1.181934\n H 2.814240 -1.643859 0.895470\n H 2.700238 -0.164169 1.845297\n H 4.994763 0.467155 1.193724\n H 4.797142 -2.071700 2.380145"
  },
  {
    "path": "test/qm7/5105.xyz",
    "content": "16\ncharge = 0\n C 1.476146 0.892162 -0.559434\n C 2.265526 0.052254 0.095040\n C 2.965909 -1.112620 -0.524644\n C 4.471716 -1.075223 -0.355057\n O 4.753222 -1.201863 1.032011\n N 6.105427 -1.129180 1.241595\n C 6.406647 -1.247961 2.464023\n H 0.992160 1.723027 -0.059236\n H 1.281599 0.777613 -1.621903\n H 2.436998 0.200026 1.158503\n H 2.744248 -1.155110 -1.595049\n H 2.597825 -2.046077 -0.082029\n H 4.887490 -0.133038 -0.726132\n H 4.942856 -1.901814 -0.897310\n H 7.460379 -1.200411 2.709701\n H 5.660351 -1.390865 3.244411"
  },
  {
    "path": "test/qm7/5106.xyz",
    "content": "16\ncharge = 0\n C 0.554009 0.015836 0.110611\n C 2.028332 0.030556 0.316243\n C 2.908221 0.608379 -0.491815\n C 4.378319 0.564154 -0.281064\n O 4.856042 1.905469 -0.203062\n N 6.225106 1.913632 -0.265492\n C 6.701515 3.078900 -0.144447\n H 0.179207 -1.008953 0.023277\n H 0.269506 0.561664 -0.790685\n H 0.036161 0.465689 0.963484\n H 2.399510 -0.482599 1.202760\n H 2.565163 1.137430 -1.378899\n H 4.884500 0.067869 -1.116807\n H 4.627705 0.025895 0.639794\n H 7.779982 3.168334 -0.190599\n H 6.076522 3.959464 -0.001911"
  },
  {
    "path": "test/qm7/5107.xyz",
    "content": "16\ncharge = 0\n C 0.172061 0.036877 -0.801507\n C 1.585431 -0.291001 -0.435740\n C 2.514931 -0.589837 -1.335068\n C 1.852200 -0.250515 1.033710\n O 3.200658 -0.568677 1.311654\n N 3.411074 -0.522873 2.665738\n C 4.606309 -0.800373 2.971275\n H -0.529738 -0.661118 -0.333110\n H 0.026190 -0.005431 -1.880967\n H -0.103024 1.039433 -0.457469\n H 2.275491 -0.607116 -2.392475\n H 3.530719 -0.823364 -1.044762\n H 1.192783 -0.959018 1.552544\n H 1.621367 0.748257 1.427634\n H 4.851386 -0.785073 4.026067\n H 5.364172 -1.044563 2.228276"
  },
  {
    "path": "test/qm7/5108.xyz",
    "content": "18\ncharge = 0\n C 0.981750 -0.146708 -0.039558\n C 2.490875 -0.296976 -0.074279\n C 2.938048 -1.521859 0.705654\n C 3.006336 -0.325617 -1.503291\n O 2.953505 0.902779 0.589747\n N 4.316469 0.951098 0.658027\n C 4.731571 1.996399 1.236965\n H 0.508956 -1.005577 -0.519282\n H 0.674264 0.758348 -0.567029\n H 0.626105 -0.085274 0.990802\n H 2.541822 -2.428266 0.242338\n H 2.574138 -1.472734 1.734432\n H 4.026393 -1.589465 0.724136\n H 2.611992 -1.198711 -2.028103\n H 4.095705 -0.375295 -1.517958\n H 2.690857 0.571614 -2.040578\n H 5.805103 2.106857 1.330048\n H 4.059501 2.758808 1.629128"
  },
  {
    "path": "test/qm7/5109.xyz",
    "content": "18\ncharge = 0\n C 0.830910 0.028066 0.630092\n C 2.307336 0.087181 0.263016\n C 2.914579 1.435638 0.617971\n C 3.036638 -1.063500 0.936792\n O 4.383442 -1.192282 0.498886\n N 5.261224 -0.697125 1.425045\n C 6.463976 -0.782172 1.040724\n H 0.272760 0.820784 0.127137\n H 0.690562 0.159566 1.707723\n H 0.381589 -0.928113 0.348509\n H 2.401762 -0.063196 -0.819745\n H 3.970174 1.485208 0.346780\n H 2.393161 2.243276 0.097835\n H 2.838771 1.624525 1.693252\n H 2.550694 -2.011821 0.686659\n H 3.033277 -0.946090 2.024449\n H 7.216875 -0.417513 1.728338\n H 6.747181 -1.198321 0.075127"
  },
  {
    "path": "test/qm7/5110.xyz",
    "content": "14\ncharge = 0\n C 1.071606 -0.009657 -0.061042\n C 2.520990 0.013996 -0.039575\n C 3.721968 0.036811 -0.018250\n C 5.171676 0.040680 -0.015716\n O 5.630262 1.047062 0.883173\n N 7.002705 1.044172 0.879975\n C 7.480341 1.917194 1.659750\n H 0.708420 -0.852925 -0.653717\n H 0.669094 0.907079 -0.498500\n H 0.666825 -0.110806 0.948806\n H 5.558827 0.246589 -1.019744\n H 5.559596 -0.933662 0.301340\n H 8.560376 1.978442 1.713985\n H 6.855114 2.582014 2.254015"
  },
  {
    "path": "test/qm7/5111.xyz",
    "content": "18\ncharge = 0\n C 2.439083 -0.403823 1.052949\n C 2.208950 0.612293 -0.052394\n C 2.672409 0.146990 -1.418712\n C 2.317119 1.114687 -2.526650\n O 4.093704 -0.008226 -1.325940\n N 4.560987 -0.773599 -2.358171\n C 5.821156 -0.883770 -2.344660\n H 2.088348 -0.024491 2.015186\n H 3.499348 -0.642733 1.150434\n H 1.904542 -1.335576 0.847917\n H 2.720002 1.552557 0.182516\n H 1.143520 0.850823 -0.129109\n H 2.249741 -0.840999 -1.637711\n H 2.727248 2.105727 -2.315499\n H 1.232413 1.202355 -2.623899\n H 2.719994 0.766388 -3.478887\n H 6.263186 -1.489393 -3.126265\n H 6.447152 -0.405119 -1.592714"
  },
  {
    "path": "test/qm7/5112.xyz",
    "content": "20\ncharge = 0\n C 1.082015 0.304447 0.126213\n C 2.553525 0.122961 -0.214632\n C 3.058320 -1.312216 -0.088928\n C 2.409873 -2.256105 -1.096105\n O 2.943342 -3.547820 -0.988771\n N 4.503140 -1.452300 -0.245392\n C 5.297700 -1.035333 0.891447\n H 0.800306 1.359204 0.096325\n H 0.863077 -0.067503 1.131154\n H 0.431082 -0.226464 -0.571429\n H 3.153165 0.762348 0.441359\n H 2.742958 0.470726 -1.238433\n H 2.820842 -1.689698 0.914220\n H 2.557594 -1.846639 -2.111195\n H 1.333251 -2.323591 -0.925655\n H 3.881894 -3.396956 -0.796251\n H 4.800992 -0.958531 -1.079713\n H 5.062103 -1.670108 1.749220\n H 5.147973 0.010839 1.197131\n H 6.357068 -1.169382 0.663847"
  },
  {
    "path": "test/qm7/5113.xyz",
    "content": "18\ncharge = 0\n C 0.827077 -0.130940 -0.001584\n C 2.335442 -0.233459 0.143363\n C 3.059418 0.924981 -0.515244\n C 4.568841 0.840306 -0.381317\n O 5.138675 -0.066073 0.194398\n N 5.251833 1.859095 -0.957305\n C 6.691396 1.916906 -0.914042\n H 0.325671 -0.973806 0.479029\n H 0.526050 -0.124097 -1.053442\n H 0.442873 0.785834 0.455562\n H 2.695998 -1.170222 -0.289266\n H 2.613913 -0.272481 1.199600\n H 2.724999 1.876818 -0.084103\n H 2.807313 0.973769 -1.581921\n H 4.742152 2.587463 -1.423349\n H 7.052005 1.948804 0.116789\n H 7.026999 2.813213 -1.434831\n H 7.133935 1.040589 -1.393527"
  },
  {
    "path": "test/qm7/5114.xyz",
    "content": "18\ncharge = 0\n C 1.012746 0.951457 -0.208915\n C 2.440346 0.483090 -0.433718\n C 3.027280 -0.216416 0.782840\n C 4.444994 -0.676742 0.547200\n O 4.899171 -1.313110 1.734103\n N 6.186360 -1.749288 1.567075\n C 6.634546 -2.323977 2.600842\n H 0.611449 1.450316 -1.093869\n H 0.956211 1.656518 0.625004\n H 0.354670 0.110401 0.026218\n H 3.069844 1.339986 -0.699585\n H 2.472597 -0.195096 -1.294095\n H 2.409827 -1.081144 1.049153\n H 3.008852 0.458507 1.645431\n H 5.102319 0.168912 0.315185\n H 4.497482 -1.385684 -0.286875\n H 7.649635 -2.697586 2.546038\n H 6.045660 -2.446443 3.508957"
  },
  {
    "path": "test/qm7/5115.xyz",
    "content": "15\ncharge = 0\n C 0.966312 -0.138200 0.114798\n C 2.415963 0.140956 -0.036263\n C 3.110657 0.035366 -1.164122\n C 4.559327 0.342653 -1.190080\n O 5.202849 0.701696 -0.220781\n N 5.135638 0.189763 -2.413030\n N 6.483175 0.428368 -2.642505\n H 0.801380 -0.922757 0.860228\n H 0.506928 -0.450212 -0.824542\n H 0.440024 0.748785 0.481762\n H 2.965844 0.460133 0.846975\n H 2.629076 -0.278127 -2.087606\n H 4.600843 -0.107471 -3.209772\n H 7.021154 -0.160957 -2.014071\n H 6.687430 1.384494 -2.367281"
  },
  {
    "path": "test/qm7/5116.xyz",
    "content": "15\ncharge = 0\n C 0.920995 0.111037 -0.094608\n C 2.398445 -0.097856 -0.080842\n C 3.014467 -1.089759 -0.719266\n C 3.160307 0.850756 0.791586\n O 2.692328 1.306197 1.818634\n N 4.410156 1.173552 0.363474\n N 5.184071 2.115167 1.035619\n H 0.667935 1.090572 -0.510744\n H 0.536965 0.099967 0.927648\n H 0.419834 -0.659841 -0.680198\n H 2.456139 -1.800297 -1.318982\n H 4.083548 -1.248496 -0.637958\n H 4.662343 1.012921 -0.596282\n H 5.579854 1.672418 1.858817\n H 4.556524 2.835662 1.384002"
  },
  {
    "path": "test/qm7/5117.xyz",
    "content": "17\ncharge = 0\n C 0.879158 -0.477779 -0.059002\n C 2.337153 -0.036614 -0.002447\n C 3.264396 -1.106245 -0.567948\n C 2.504084 1.243750 -0.801391\n O 2.268439 1.314324 -1.992049\n N 2.938102 2.316476 -0.093524\n N 3.145061 3.564904 -0.667432\n H 0.743929 -1.415551 0.484734\n H 0.577557 -0.631122 -1.096827\n H 0.214203 0.269348 0.380730\n H 2.610762 0.155956 1.042028\n H 3.034110 -1.278311 -1.620994\n H 3.136635 -2.045988 -0.025816\n H 4.313650 -0.810749 -0.493929\n H 3.130571 2.248530 0.889950\n H 2.275767 3.863406 -1.099308\n H 3.809612 3.458045 -1.427856"
  },
  {
    "path": "test/qm7/5118.xyz",
    "content": "17\ncharge = 0\n C 1.116508 -0.131985 -0.030414\n C 2.596005 -0.307403 0.083007\n C 3.447049 0.930841 -0.050483\n C 3.888499 1.512847 1.294367\n O 4.925959 0.796577 1.913963\n N 3.025769 -1.483909 0.314139\n N 4.380217 -1.673107 0.496851\n H 0.757920 0.612477 0.688627\n H 0.607678 -1.077059 0.153353\n H 0.843971 0.234001 -1.025903\n H 2.863995 1.690662 -0.578800\n H 4.340881 0.747324 -0.659536\n H 3.012251 1.596324 1.954838\n H 4.270344 2.525173 1.136034\n H 4.713702 -0.146879 1.897720\n H 4.588315 -2.651236 0.362318\n H 4.973040 -1.100837 -0.100180"
  },
  {
    "path": "test/qm7/5119.xyz",
    "content": "13\ncharge = 0\n C 0.998794 -0.041739 0.088750\n C 2.445115 -0.030085 0.141085\n C 3.648748 -0.030901 0.166116\n C 5.099271 -0.085813 0.098695\n O 5.693308 -0.604845 -0.823098\n N 5.741240 0.490718 1.151015\n N 5.150210 1.105590 2.243268\n H 0.563358 0.477389 0.945481\n H 0.625595 -1.068854 0.084611\n H 0.645761 0.445568 -0.823428\n H 6.748238 0.469995 1.134112\n H 4.560307 0.447917 2.738865\n H 4.577254 1.883881 1.939738"
  },
  {
    "path": "test/qm7/5120.xyz",
    "content": "17\ncharge = 0\n C 1.531406 -0.897577 1.256154\n C 2.148596 0.109546 0.289580\n C 2.900443 1.207666 0.976556\n C 2.142117 2.188163 1.827298\n O 2.353424 3.510906 1.339834\n N 4.169807 1.237432 0.853982\n N 4.865803 2.195232 1.529501\n H 0.979390 -1.669219 0.714542\n H 0.831908 -0.422031 1.949479\n H 2.306987 -1.387881 1.848759\n H 1.357445 0.548670 -0.330775\n H 2.843880 -0.396734 -0.382545\n H 2.506195 2.103005 2.862577\n H 1.073853 1.945362 1.819924\n H 1.926415 4.124570 1.943175\n H 5.795121 2.268584 1.147694\n H 4.398010 3.094597 1.575574"
  },
  {
    "path": "test/qm7/5121.xyz",
    "content": "17\ncharge = 0\n C 0.967353 0.327645 -0.539791\n C 2.435431 -0.015313 -0.360432\n C 3.054861 0.682969 0.842135\n C 4.476184 0.232466 1.090496\n O 4.809876 -0.936194 1.100452\n N 5.367286 1.232135 1.314600\n N 6.694644 0.991760 1.648796\n H 0.545710 -0.183668 -1.407843\n H 0.820695 1.401857 -0.685468\n H 0.382950 0.030974 0.335789\n H 2.994486 0.257485 -1.261806\n H 2.565505 -1.092544 -0.233591\n H 2.482622 0.433157 1.743087\n H 3.002843 1.770841 0.725406\n H 5.066827 2.188475 1.381060\n H 7.149551 0.555420 0.852964\n H 6.711675 0.299044 2.391646"
  },
  {
    "path": "test/qm7/5122.xyz",
    "content": "14\ncharge = 0\n C 1.060470 0.174508 -0.080108\n C 2.520663 0.020512 -0.290785\n C 3.206746 -1.108995 -0.139593\n C 4.656507 -1.145720 -0.373885\n O 5.345995 -0.206182 -0.752281\n N 5.241000 -2.356787 -0.182318\n O 6.617009 -2.361381 -0.230377\n H 0.859976 0.931738 0.684503\n H 0.587161 -0.760444 0.223612\n H 0.576697 0.528143 -0.996185\n H 3.082948 0.900150 -0.596937\n H 2.713713 -2.031629 0.156334\n H 4.885324 -3.008506 0.499036\n H 6.790081 -1.427398 -0.477296"
  },
  {
    "path": "test/qm7/5123.xyz",
    "content": "14\ncharge = 0\n C 0.969702 -0.118964 0.168641\n C 2.441856 -0.039923 -0.064864\n C 3.000322 0.440201 -1.173890\n C 3.280319 -0.609130 1.023047\n O 2.938777 -1.550428 1.727217\n N 4.498904 -0.044373 1.207634\n O 5.198572 -0.500525 2.303985\n H 0.680817 0.453744 1.054463\n H 0.679005 -1.154368 0.359323\n H 0.417003 0.259073 -0.691275\n H 2.390932 0.841774 -1.975849\n H 4.072501 0.416706 -1.329233\n H 4.637907 0.940748 1.050141\n H 4.581094 -1.181045 2.646750"
  },
  {
    "path": "test/qm7/5124.xyz",
    "content": "16\ncharge = 0\n C 0.976225 -0.195834 0.140700\n C 2.486965 -0.323168 -0.025139\n C 3.015352 -1.600604 0.619123\n C 2.831243 -0.323218 -1.494747\n O 2.440220 -1.162153 -2.294978\n N 3.584038 0.707752 -1.932914\n O 4.020111 0.631867 -3.238524\n H 0.709619 -0.215599 1.199675\n H 0.473992 -1.026158 -0.359073\n H 0.603311 0.736160 -0.289167\n H 2.968764 0.543555 0.443430\n H 2.574106 -2.473772 0.135255\n H 2.755635 -1.623440 1.679614\n H 4.101702 -1.678429 0.533076\n H 4.232250 1.197295 -1.338647\n H 3.575656 -0.192743 -3.527596"
  },
  {
    "path": "test/qm7/5125.xyz",
    "content": "14\ncharge = 0\n C 1.112686 -0.221041 0.054493\n C 2.510810 -0.185688 -0.459815\n C 3.600038 0.319596 0.445188\n C 4.262616 -0.835758 1.157735\n O 4.280854 -0.965267 2.349770\n N 2.710647 -0.613377 -1.641085\n O 4.048337 -0.553170 -2.009081\n H 1.059103 -0.806042 0.977656\n H 0.445371 -0.658421 -0.686695\n H 0.768713 0.789156 0.295885\n H 3.200513 1.005643 1.192394\n H 4.362391 0.820578 -0.159811\n H 4.734170 -1.584091 0.489832\n H 4.030552 -0.860399 -2.919384"
  },
  {
    "path": "test/qm7/5126.xyz",
    "content": "16\ncharge = 0\n C 1.078601 -0.063234 -0.114066\n C 2.344695 0.706422 -0.285286\n C 3.642150 0.078559 0.122695\n C 4.057222 0.498077 1.532095\n O 5.243586 -0.138223 1.950754\n N 2.235582 1.882651 -0.759508\n O 3.465332 2.524622 -0.873874\n H 1.094864 -0.966986 -0.730984\n H 0.218786 0.544138 -0.393855\n H 0.963579 -0.388790 0.924594\n H 4.423864 0.377820 -0.581221\n H 3.552071 -1.010223 0.094673\n H 3.291213 0.201316 2.252740\n H 4.148623 1.589366 1.575473\n H 5.965407 0.180121 1.402670\n H 3.222544 3.367164 -1.266009"
  },
  {
    "path": "test/qm7/5127.xyz",
    "content": "12\ncharge = 0\n C 0.899972 -0.067719 -0.013612\n C 2.345435 -0.087281 0.034425\n C 3.547942 -0.097659 0.067726\n C 4.990307 -0.123895 0.000156\n O 5.611797 -0.346939 -1.015094\n N 5.643465 0.050066 1.198670\n O 4.995322 0.717730 2.223245\n H 0.530933 -0.608275 -0.888134\n H 0.536693 0.961508 -0.071850\n H 0.472394 -0.525009 0.881727\n H 6.612087 0.328366 1.111941\n H 4.789643 0.036217 2.872291"
  },
  {
    "path": "test/qm7/5128.xyz",
    "content": "14\ncharge = 0\n C 1.090134 -0.036847 0.204890\n C 2.572481 0.169558 -0.091977\n C 2.902565 1.589094 -0.427415\n C 2.945270 2.593601 0.669792\n O 2.784774 2.281406 1.822946\n N 3.134660 1.868667 -1.653636\n O 3.416206 3.191627 -1.891139\n H 0.894496 -1.082905 0.449144\n H 0.479369 0.227490 -0.661336\n H 0.769731 0.570790 1.052509\n H 2.882986 -0.455169 -0.931424\n H 3.161262 -0.120283 0.782790\n H 3.138163 3.637793 0.377415\n H 3.564094 3.211000 -2.840756"
  },
  {
    "path": "test/qm7/5129.xyz",
    "content": "16\ncharge = 0\n C 1.845795 -1.186163 0.745719\n C 2.491688 -0.030363 -0.012138\n C 3.007739 -0.443500 -1.353037\n C 2.040380 -0.824405 -2.446605\n O 2.208544 -2.142870 -2.907920\n N 4.270151 -0.458373 -1.504661\n O 4.633151 -0.862040 -2.794654\n H 1.428551 -0.837737 1.692686\n H 2.580953 -1.963734 0.961675\n H 1.037167 -1.644935 0.172151\n H 3.318509 0.389619 0.563955\n H 1.755035 0.769530 -0.156120\n H 2.145759 -0.095390 -3.263668\n H 1.017770 -0.752289 -2.072436\n H 3.118875 -2.207272 -3.217450\n H 5.592443 -0.823989 -2.767207"
  },
  {
    "path": "test/qm7/5130.xyz",
    "content": "16\ncharge = 0\n C 1.427132 -0.020221 0.418681\n C 2.919627 0.016286 0.143680\n C 3.249440 -0.307827 -1.309226\n C 4.716434 -0.163624 -1.597518\n O 5.374457 0.836928 -1.349539\n N 5.331549 -1.245918 -2.124266\n O 6.633597 -1.059083 -2.537744\n H 1.214035 0.213748 1.463751\n H 1.004837 -1.006909 0.207913\n H 0.893364 0.707045 -0.199467\n H 3.437724 -0.695161 0.794770\n H 3.327758 1.002675 0.376359\n H 2.723642 0.392294 -1.968134\n H 2.905238 -1.315624 -1.564375\n H 4.842177 -1.915822 -2.694774\n H 6.782480 -0.134476 -2.247732"
  },
  {
    "path": "test/qm7/5131.xyz",
    "content": "12\ncharge = 0\n C 1.042362 -0.160317 0.072274\n C 2.368707 -0.042177 0.066114\n C 3.073388 0.115306 -1.169560\n N 3.662681 0.256371 -2.148851\n C 3.212697 -0.025843 1.295557\n C 2.891482 -0.841999 2.459639\n O 3.939321 -1.209401 1.578915\n H 0.471679 -0.157118 -0.847913\n H 0.500910 -0.257402 1.005060\n H 3.787143 0.888233 1.439499\n H 2.020835 -1.491729 2.436919\n H 3.205174 -0.507004 3.444858"
  },
  {
    "path": "test/qm7/5132.xyz",
    "content": "18\ncharge = 0\n C 1.211801 0.094816 -0.182356\n C 2.688457 -0.255389 -0.047905\n C 2.852050 -1.640980 0.579682\n N 3.297648 -0.168603 -1.370592\n C 3.330354 0.759619 0.887598\n C 4.545540 1.503890 0.572366\n O 3.271465 2.124206 0.524408\n H 0.697660 -0.643022 -0.805655\n H 1.103488 1.080693 -0.636796\n H 0.722823 0.107702 0.794082\n H 2.384075 -2.398001 -0.054580\n H 2.391092 -1.697005 1.569882\n H 3.910805 -1.895642 0.688693\n H 2.673905 -0.551829 -2.069450\n H 4.154066 -0.708479 -1.407511\n H 3.107785 0.582043 1.940989\n H 5.010655 1.362043 -0.398424\n H 5.195920 1.837139 1.378260"
  },
  {
    "path": "test/qm7/5133.xyz",
    "content": "14\ncharge = 0\n C 0.991435 -0.284577 0.188722\n C 2.498510 -0.026384 0.129751\n C 2.936766 0.764289 1.274997\n N 3.279247 1.397398 2.171255\n C 3.264945 -1.329039 0.015382\n C 4.509640 -1.612056 0.718282\n O 3.272598 -2.166625 1.149661\n H 0.435814 0.651751 0.244295\n H 0.747973 -0.888557 1.063314\n H 0.675124 -0.823735 -0.706303\n H 2.728746 0.565644 -0.764627\n H 3.072441 -1.847007 -0.924335\n H 4.931274 -0.860784 1.380289\n H 5.211185 -2.323017 0.290218"
  },
  {
    "path": "test/qm7/5134.xyz",
    "content": "18\ncharge = 0\n C 0.775606 0.107034 -0.215475\n C 2.297109 0.116869 -0.199001\n C 2.885400 0.089750 -1.607493\n N 2.537018 -1.144679 -2.296088\n C 2.812839 1.313048 0.550035\n C 3.129759 1.267578 1.972652\n O 4.160836 1.269192 0.998143\n H 0.412237 -0.725706 -0.818153\n H 0.387201 1.031571 -0.654673\n H 0.366353 0.018342 0.793638\n H 2.658364 -0.774374 0.331574\n H 3.968398 0.264862 -1.535357\n H 2.464413 0.924607 -2.179742\n H 3.042871 -1.924371 -1.892461\n H 2.805446 -1.096965 -3.270386\n H 2.524369 2.280156 0.133189\n H 3.003906 0.330982 2.511946\n H 3.058684 2.168872 2.576644"
  },
  {
    "path": "test/qm7/5135.xyz",
    "content": "18\ncharge = 0\n C 1.557841 0.787299 -0.081038\n C 1.553125 -0.731677 -0.103079\n C 2.641142 -1.373888 0.748533\n N 2.479803 -2.820005 0.726399\n C 4.014503 -1.068350 0.220207\n C 4.860229 -0.026440 0.789199\n O 5.095560 -1.391941 1.087630\n H 1.459079 1.170795 0.938508\n H 0.727164 1.187977 -0.665698\n H 2.480842 1.194756 -0.499540\n H 0.584641 -1.098318 0.255932\n H 1.654025 -1.103266 -1.128245\n H 2.585442 -0.950831 1.766580\n H 3.192712 -3.256343 1.298982\n H 1.579471 -3.084434 1.106969\n H 4.179369 -1.365354 -0.815753\n H 4.485921 0.571215 1.617299\n H 5.616511 0.451396 0.171126"
  },
  {
    "path": "test/qm7/5136.xyz",
    "content": "20\ncharge = 0\n C 1.089494 1.679091 0.531691\n C 2.451382 1.095297 0.198401\n C 2.481951 -0.416469 0.314250\n N 3.790293 -0.949574 -0.016752\n C 3.911829 -2.393041 0.107272\n C 3.387787 -3.064157 -1.152279\n O 3.994975 -2.510309 -2.290757\n H 1.090698 2.767043 0.439895\n H 0.790085 1.433158 1.554242\n H 0.318817 1.291326 -0.140130\n H 3.207991 1.521523 0.868759\n H 2.746857 1.376161 -0.817219\n H 1.747352 -0.844848 -0.375881\n H 2.162618 -0.714914 1.328925\n H 4.496397 -0.488061 0.540546\n H 3.389418 -2.791983 0.992181\n H 4.973776 -2.633233 0.208511\n H 2.292490 -2.967685 -1.205853\n H 3.617117 -4.132968 -1.126930\n H 4.101973 -1.572146 -2.073670"
  },
  {
    "path": "test/qm7/5137.xyz",
    "content": "16\ncharge = 0\n C 0.324671 -0.459316 -0.129172\n C 1.460413 -0.004715 0.380094\n C 2.502986 0.721317 -0.402369\n N 3.793010 0.066567 -0.270286\n C 4.866495 0.734667 -0.964073\n C 6.207633 0.178301 -0.559532\n O 7.166357 0.136451 -1.278620\n H -0.407221 -0.973763 0.482569\n H 0.082099 -0.325185 -1.179143\n H 1.687914 -0.159510 1.432312\n H 2.613492 1.737722 -0.002479\n H 2.173036 0.827332 -1.449102\n H 3.713221 -0.893171 -0.585287\n H 4.874213 1.787905 -0.648351\n H 4.798224 0.735619 -2.062498\n H 6.247456 -0.188421 0.489047"
  },
  {
    "path": "test/qm7/5138.xyz",
    "content": "16\ncharge = 0\n C 0.876268 0.722006 -0.080163\n C 2.105171 -0.078695 0.186120\n C 3.317791 0.461216 0.291369\n N 4.501931 -0.221834 0.537561\n C 4.497701 -1.653430 0.706500\n C 5.681108 0.462621 0.621001\n O 6.762286 -0.031517 0.828764\n H 0.383473 0.401703 -1.003734\n H 1.104310 1.785880 -0.174381\n H 0.142453 0.606370 0.723933\n H 1.980843 -1.151467 0.295841\n H 3.453062 1.533741 0.183213\n H 3.869554 -1.935618 1.555694\n H 5.522210 -1.970728 0.887057\n H 4.113520 -2.142683 -0.192592\n H 5.538320 1.547736 0.471008"
  },
  {
    "path": "test/qm7/5139.xyz",
    "content": "16\ncharge = 0\n C 0.597749 0.025241 0.034663\n C 2.059133 -0.006247 0.321699\n C 2.905793 0.950673 -0.047620\n N 4.270051 0.939677 0.210180\n C 5.118064 1.940925 -0.183303\n C 6.559007 1.720882 0.204512\n O 4.735449 2.917464 -0.789620\n H 0.288153 -0.837988 -0.563598\n H 0.321908 0.928815 -0.512490\n H 0.007578 -0.003145 0.956520\n H 2.438504 -0.869968 0.866113\n H 2.589635 1.833614 -0.590946\n H 4.655635 0.156714 0.711478\n H 6.944777 0.799477 -0.239411\n H 6.661579 1.639922 1.289784\n H 7.148674 2.562953 -0.149060"
  },
  {
    "path": "test/qm7/5140.xyz",
    "content": "16\ncharge = 0\n C 0.344071 0.304012 -0.014184\n C 1.825800 0.328686 -0.284972\n C 2.327302 0.796272 -1.427452\n N 2.588665 -0.182030 0.772723\n C 3.950134 -0.309872 0.867292\n C 4.409416 -0.911572 2.175967\n O 4.720473 0.022066 -0.005051\n H -0.075224 1.310680 -0.054669\n H 0.109200 -0.108326 0.969930\n H -0.176479 -0.304456 -0.755581\n H 1.639992 1.167712 -2.177432\n H 3.386237 0.816304 -1.626992\n H 2.064534 -0.497529 1.570582\n H 3.991900 -1.912292 2.314640\n H 4.095138 -0.294823 3.022036\n H 5.494542 -0.976063 2.165052"
  },
  {
    "path": "test/qm7/5141.xyz",
    "content": "20\ncharge = 0\n C 0.650500 -0.356921 -0.386400\n C 2.037815 0.156758 -0.726564\n C 2.055042 0.783108 -2.111462\n N 2.440955 1.126662 0.287002\n C 3.861743 1.419327 0.357064\n C 4.070727 2.613124 1.267586\n O 3.328324 3.719359 0.822075\n H 0.313582 -1.085107 -1.126472\n H -0.065502 0.469236 -0.366844\n H 0.635334 -0.845353 0.592479\n H 2.730501 -0.703891 -0.730351\n H 1.351146 1.618221 -2.154213\n H 1.767452 0.047070 -2.865896\n H 3.043433 1.159908 -2.380475\n H 2.130313 0.798705 1.195132\n H 4.211954 1.681771 -0.644451\n H 4.465843 0.564627 0.704046\n H 5.125595 2.899127 1.281836\n H 3.790742 2.341803 2.299267\n H 2.493480 3.345955 0.507220"
  },
  {
    "path": "test/qm7/5142.xyz",
    "content": "20\ncharge = 0\n C 0.751130 0.498400 0.207766\n C 2.252553 0.457747 -0.046485\n C 2.515039 0.475699 -1.552014\n N 2.842525 1.633450 0.618320\n C 2.895891 -0.798312 0.560102\n C 2.671939 -1.008163 2.049952\n O 3.216886 0.013552 2.846256\n H 0.303942 1.364025 -0.290399\n H 0.529863 0.573249 1.273398\n H 0.266113 -0.397698 -0.185201\n H 2.112380 1.387664 -2.002592\n H 2.050957 -0.379892 -2.049951\n H 3.588917 0.440596 -1.758117\n H 2.366080 2.478925 0.324481\n H 3.815765 1.734160 0.348967\n H 3.975908 -0.757895 0.370160\n H 2.516783 -1.674445 0.022453\n H 3.151306 -1.945272 2.350415\n H 1.596025 -1.131654 2.249067\n H 3.049288 0.843156 2.364021"
  },
  {
    "path": "test/qm7/5143.xyz",
    "content": "18\ncharge = 0\n C 1.024572 -0.129822 -0.203020\n C 2.488386 0.106271 0.145666\n C 2.965385 1.471381 -0.332915\n N 2.751431 -0.097567 1.562608\n C 2.118735 0.747062 2.545957\n C 3.589639 -1.078156 1.974764\n O 3.876471 -1.333633 3.123212\n H 0.884906 -0.081467 -1.285078\n H 0.378200 0.629566 0.243787\n H 0.692553 -1.110898 0.142402\n H 3.083341 -0.656569 -0.367783\n H 2.378633 2.279591 0.110497\n H 2.857507 1.546859 -1.417061\n H 4.015720 1.630264 -0.080670\n H 1.029614 0.663673 2.500869\n H 2.395592 1.795523 2.407351\n H 2.457536 0.419078 3.527047\n H 4.004669 -1.650255 1.123155"
  },
  {
    "path": "test/qm7/5144.xyz",
    "content": "18\ncharge = 0\n C 0.832305 0.256696 -0.211701\n C 2.336087 0.158209 -0.003595\n C 2.983942 1.528856 0.122498\n N 2.643695 -0.664648 1.149774\n C 3.338378 -1.829234 1.079860\n C 3.540228 -2.519038 2.409899\n O 3.766222 -2.285100 0.037564\n H 0.603924 0.845315 -1.103190\n H 0.349579 0.745866 0.640810\n H 0.391377 -0.734367 -0.332231\n H 2.781500 -0.373813 -0.847110\n H 2.590706 2.070207 0.989330\n H 2.782239 2.134084 -0.764293\n H 4.065449 1.438021 0.237641\n H 2.322961 -0.355616 2.052438\n H 4.091295 -1.876696 3.101437\n H 4.102630 -3.435115 2.246951\n H 2.579872 -2.763525 2.870798"
  },
  {
    "path": "test/qm7/5145.xyz",
    "content": "18\ncharge = 0\n C 0.919285 -0.108339 -0.035801\n C 2.416280 0.140561 -0.053411\n C 2.718293 1.622094 0.099685\n N 3.026350 -0.625857 1.029452\n C 4.455852 -0.800461 0.938735\n C 5.015391 -1.353612 2.223290\n O 5.949633 -2.103223 2.288297\n H 0.423575 0.451579 -0.830853\n H 0.494935 0.203311 0.922267\n H 0.690514 -1.168015 -0.182752\n H 2.807391 -0.190367 -1.032275\n H 2.323188 1.989349 1.050083\n H 2.258136 2.188913 -0.712844\n H 3.789822 1.831552 0.073144\n H 2.579928 -1.533700 1.078982\n H 4.925898 0.184484 0.819385\n H 4.804401 -1.422231 0.100295\n H 4.489926 -0.996749 3.135432"
  },
  {
    "path": "test/qm7/5146.xyz",
    "content": "14\ncharge = 0\n C 0.901289 0.024533 -0.212618\n C 2.283412 -0.103661 0.414849\n C 3.307717 -0.407468 -0.574670\n N 4.111759 -0.631504 -1.365868\n C 2.664413 1.128605 1.266517\n C 4.104064 1.273464 1.653917\n O 1.808444 1.895434 1.612353\n H 0.625510 -0.899581 -0.720728\n H 0.882427 0.840583 -0.935252\n H 0.170637 0.243570 0.564333\n H 2.285350 -0.940732 1.128439\n H 4.689684 1.551596 0.772847\n H 4.512953 0.324783 2.010992\n H 4.203340 2.043378 2.416288"
  },
  {
    "path": "test/qm7/5147.xyz",
    "content": "20\ncharge = 0\n C 1.967379 -0.290630 -1.046366\n C 2.217734 0.561342 0.192194\n C 1.866895 2.027514 -0.066519\n N 0.436561 2.223075 -0.256334\n C 1.490583 -0.027313 1.398887\n C 1.779635 0.665201 2.716302\n O 1.203200 -0.006912 3.819422\n H 2.489467 0.111171 -1.919586\n H 0.900288 -0.343853 -1.283025\n H 2.312124 -1.315991 -0.893377\n H 3.296152 0.538391 0.399696\n H 2.473698 2.376726 -0.917487\n H 2.171130 2.629934 0.793700\n H 0.136645 1.841316 -1.144540\n H 0.211273 3.208959 -0.272781\n H 1.768379 -1.081500 1.504470\n H 0.411550 0.005930 1.208991\n H 1.439961 1.708671 2.684867\n H 2.856496 0.677655 2.910500\n H 0.252920 -0.038086 3.681897"
  },
  {
    "path": "test/qm7/5148.xyz",
    "content": "18\ncharge = 0\n C 1.134759 0.099063 0.021287\n C 2.614021 -0.048892 0.189466\n C 3.351594 -0.715041 -0.946652\n N 4.168251 0.255901 -1.687001\n C 3.260296 0.413235 1.260767\n C 4.747732 0.327440 1.464337\n O 5.473594 1.239878 0.670963\n H 0.890243 0.650720 -0.893935\n H 0.685377 0.625328 0.864383\n H 0.650827 -0.879640 -0.068852\n H 2.629720 -1.235917 -1.589620\n H 4.033914 -1.475238 -0.553441\n H 3.580189 0.979777 -2.084153\n H 4.646451 -0.196791 -2.457431\n H 2.682859 0.926143 2.026650\n H 5.085993 -0.705166 1.279163\n H 4.990663 0.554936 2.504459\n H 5.206006 1.057846 -0.250080"
  },
  {
    "path": "test/qm7/5149.xyz",
    "content": "20\ncharge = 0\n C 0.829751 -0.099548 -0.343860\n C 2.180615 -0.793100 -0.387340\n C 2.831771 -0.985203 0.981926\n N 2.031452 -1.783272 1.918307\n C 4.222564 -1.598129 0.859017\n C 4.997957 -1.641419 2.167419\n O 4.438383 -2.511104 3.118309\n H 0.430095 0.049142 -1.349058\n H 0.905655 0.883982 0.129552\n H 0.089900 -0.681463 0.212287\n H 2.865194 -0.214589 -1.017115\n H 2.081639 -1.775104 -0.867527\n H 2.943220 0.003648 1.447564\n H 1.784349 -2.672193 1.494377\n H 1.165360 -1.313217 2.149185\n H 4.796529 -1.018690 0.127639\n H 4.137769 -2.616792 0.459121\n H 5.077589 -0.616539 2.567753\n H 6.018313 -1.987276 1.977038\n H 3.480705 -2.339554 3.089887"
  },
  {
    "path": "test/qm7/5150.xyz",
    "content": "16\ncharge = 0\n C 1.844607 1.046217 -0.894719\n C 2.463478 -0.083589 -0.075273\n C 2.898062 -1.246942 -0.917892\n N 1.875051 -1.959281 -1.454302\n C 4.219415 -1.485711 -1.139812\n C 4.746302 -2.563814 -1.930339\n O 5.923777 -2.768517 -2.139862\n H 1.541369 1.867972 -0.243122\n H 0.963349 0.710944 -1.445163\n H 2.562523 1.433626 -1.620152\n H 1.740801 -0.437278 0.670462\n H 3.328401 0.286360 0.476060\n H 0.953843 -1.853291 -1.070818\n H 2.051658 -2.803072 -1.967903\n H 4.944334 -0.818888 -0.689452\n H 3.996640 -3.262226 -2.373714"
  },
  {
    "path": "test/qm7/5151.xyz",
    "content": "20\ncharge = 0\n C 0.844867 -0.051257 0.205990\n C 2.364160 -0.080267 0.195108\n C 3.003315 1.261587 -0.148337\n N 2.658943 2.347794 0.769006\n C 4.534814 1.201884 -0.209802\n C 5.073170 0.293621 -1.291794\n O 5.038829 2.495621 -0.442072\n H 0.433305 -1.038743 0.425206\n H 0.450280 0.262280 -0.765073\n H 0.455782 0.636611 0.961122\n H 2.700480 -0.830903 -0.525790\n H 2.737948 -0.407279 1.174255\n H 2.660380 1.576604 -1.142516\n H 2.737989 2.042112 1.733121\n H 1.711471 2.670353 0.629506\n H 4.890087 0.834227 0.771214\n H 4.663159 0.575572 -2.265292\n H 4.840287 -0.754634 -1.098137\n H 6.158482 0.395952 -1.341555\n H 4.430761 3.079957 0.037572"
  },
  {
    "path": "test/qm7/5152.xyz",
    "content": "18\ncharge = 0\n C 3.206394 1.071255 -1.053115\n C 2.699774 0.051653 -0.047038\n C 3.219482 -1.373708 -0.293160\n N 2.891428 -1.856947 -1.610991\n C 2.904616 -3.304505 -1.720555\n C 4.699767 -1.410215 0.029544\n O 5.563362 -1.634561 -0.773871\n H 2.812108 2.063785 -0.826144\n H 2.884415 0.813805 -2.064268\n H 4.297768 1.141642 -1.052739\n H 1.608537 0.008344 -0.081359\n H 2.973219 0.357698 0.969163\n H 2.730406 -2.023637 0.445931\n H 3.560219 -1.474588 -2.269686\n H 2.106332 -3.722995 -1.101157\n H 3.853546 -3.772715 -1.422121\n H 2.698021 -3.588131 -2.754087\n H 4.958206 -1.176591 1.087545"
  },
  {
    "path": "test/qm7/5153.xyz",
    "content": "18\ncharge = 0\n C 1.274976 -0.229471 0.149554\n C 2.644805 -0.852785 -0.053963\n C 3.746413 0.197773 -0.081300\n N 5.072431 -0.357040 -0.255302\n C 5.771928 -0.855786 0.897573\n C 5.611473 -0.422968 -1.493243\n O 5.075197 -0.048975 -2.512921\n H 0.491604 -0.989724 0.162816\n H 1.040000 0.474852 -0.652849\n H 1.222342 0.316940 1.095733\n H 2.672211 -1.403765 -0.998445\n H 2.843612 -1.578217 0.742303\n H 3.738585 0.778971 0.847893\n H 3.574810 0.886241 -0.911374\n H 5.931624 -0.061524 1.634350\n H 6.745639 -1.242071 0.592720\n H 5.221883 -1.667790 1.383500\n H 6.627168 -0.862880 -1.483558"
  },
  {
    "path": "test/qm7/5154.xyz",
    "content": "18\ncharge = 0\n C 2.646915 1.629009 -0.139999\n C 2.322883 0.160986 0.075635\n C 2.940388 -0.762241 -0.966547\n N 4.386141 -0.758718 -0.968647\n C 5.111036 -1.616829 -0.207912\n C 6.610052 -1.473028 -0.308718\n O 4.595366 -2.455128 0.505719\n H 2.172851 2.255416 0.618479\n H 2.297803 1.974157 -1.118284\n H 3.723330 1.812544 -0.084026\n H 1.237857 0.013773 0.053666\n H 2.660590 -0.161972 1.064647\n H 2.598213 -0.483140 -1.968339\n H 2.626396 -1.790286 -0.778558\n H 4.874010 -0.071100 -1.513369\n H 6.934000 -0.691165 -0.997583\n H 7.028786 -2.428050 -0.629138\n H 7.006190 -1.260339 0.685394"
  },
  {
    "path": "test/qm7/5155.xyz",
    "content": "18\ncharge = 0\n C 0.807933 0.431005 -0.321049\n C 2.311530 0.245826 -0.214073\n C 2.694503 -0.889630 0.714996\n N 4.132848 -1.067832 0.767601\n C 4.565599 -2.112380 1.662253\n C 6.023568 -2.435803 1.461130\n O 6.756945 -2.823130 2.327562\n H 0.556868 1.257615 -0.988592\n H 0.362153 0.645810 0.654055\n H 0.325994 -0.468689 -0.713369\n H 2.770498 1.174541 0.146735\n H 2.743876 0.050928 -1.200090\n H 2.255095 -1.825223 0.348516\n H 2.253549 -0.710268 1.711954\n H 4.571473 -0.190244 1.021883\n H 4.019882 -3.031405 1.403977\n H 4.385330 -1.930452 2.732841\n H 6.376967 -2.297269 0.416251"
  },
  {
    "path": "test/qm7/5156.xyz",
    "content": "15\ncharge = 0\n C 0.833634 -0.003006 0.288437\n C 2.294515 0.188496 0.085316\n C 3.086262 -0.680643 -0.541918\n N 4.445394 -0.474526 -0.707635\n C 5.142107 -1.358178 -1.308799\n N 6.456835 -1.121995 -1.553304\n O 6.978875 -0.015593 -0.903882\n H 0.258565 0.809031 -0.168844\n H 0.575911 -0.005234 1.352833\n H 0.488864 -0.945012 -0.143669\n H 2.748111 1.097033 0.473234\n H 2.661590 -1.604173 -0.948438\n H 4.769142 -2.306447 -1.705946\n H 7.089848 -1.905672 -1.475542\n H 6.180838 0.346329 -0.462333"
  },
  {
    "path": "test/qm7/5157.xyz",
    "content": "15\ncharge = 0\n C 0.850298 0.047866 0.042368\n C 2.331314 0.213696 0.028085\n C 3.148783 -0.525924 -0.716298\n N 4.528428 -0.393115 -0.748788\n C 5.323109 -1.190054 -1.541704\n N 6.658581 -0.922285 -1.449431\n O 4.879033 -2.058300 -2.263108\n H 0.481916 -0.195551 1.044478\n H 0.537010 -0.751762 -0.631922\n H 0.339236 0.965810 -0.266469\n H 2.749380 0.988646 0.669267\n H 2.791830 -1.310918 -1.373068\n H 4.950557 0.312174 -0.169539\n H 7.047858 -0.211277 -0.860640\n H 7.271877 -1.481436 -2.011520"
  },
  {
    "path": "test/qm7/5158.xyz",
    "content": "15\ncharge = 0\n C 0.962137 -0.432479 0.002695\n C 2.447380 -0.252522 0.094964\n C 3.157779 -0.765267 1.103266\n N 3.118252 0.464898 -0.892626\n C 2.505802 0.966111 -1.895028\n N 3.204351 1.731734 -2.770815\n O 4.578055 1.701285 -2.609809\n H 0.594344 -1.006398 0.852078\n H 0.679005 -0.964589 -0.911645\n H 0.442996 0.531509 -0.005492\n H 2.681383 -1.333803 1.890998\n H 4.229556 -0.619315 1.148222\n H 1.441676 0.889183 -2.123543\n H 2.959891 1.669763 -3.748630\n H 4.661612 1.143390 -1.804734"
  },
  {
    "path": "test/qm7/5159.xyz",
    "content": "15\ncharge = 0\n C 0.978498 -0.106241 0.125638\n C 2.310490 0.519157 0.373524\n C 2.616288 1.109882 1.532253\n N 3.268374 0.484318 -0.642937\n C 3.174699 -0.065310 -1.902980\n N 4.315763 0.085061 -2.642456\n O 2.197611 -0.631159 -2.344035\n H 0.363043 0.013327 1.016706\n H 1.075261 -1.166326 -0.111621\n H 0.477433 0.351377 -0.728163\n H 1.891266 1.148888 2.332041\n H 3.584809 1.564265 1.711721\n H 4.140384 0.925954 -0.403210\n H 5.144616 0.545184 -2.318021\n H 4.301746 -0.297459 -3.568970"
  },
  {
    "path": "test/qm7/5160.xyz",
    "content": "15\ncharge = 0\n C 0.972548 0.000417 -0.073237\n C 2.453379 0.068921 0.153638\n C 3.055301 1.030721 0.881956\n N 2.468969 2.075719 1.522797\n C 3.244278 -0.981921 -0.465967\n N 4.511017 -1.076653 -0.373254\n O 4.982670 -2.185343 -1.072491\n H 0.431364 0.813590 0.413538\n H 0.550071 -0.934634 0.309468\n H 0.726603 0.050148 -1.139211\n H 4.134573 0.990673 0.985536\n H 1.478167 2.221405 1.502964\n H 3.024498 2.729944 2.035988\n H 2.703894 -1.734584 -1.047008\n H 5.930459 -2.141703 -0.924358"
  },
  {
    "path": "test/qm7/5161.xyz",
    "content": "15\ncharge = 0\n C 0.938095 -0.089795 -0.098796\n C 2.429433 -0.014368 -0.009468\n C 3.045892 0.690555 0.957652\n N 2.416904 1.311410 1.999112\n C 3.203079 -0.667864 -1.081415\n N 4.539239 -0.898590 -0.842291\n O 2.704661 -0.966418 -2.152566\n H 0.474272 0.901607 -0.033032\n H 0.509258 -0.708382 0.697599\n H 0.656571 -0.523867 -1.057401\n H 4.125016 0.801252 0.959566\n H 1.417204 1.414291 1.946555\n H 2.895186 2.068816 2.453331\n H 4.834859 -1.086166 0.099522\n H 4.993231 -1.440491 -1.559370"
  },
  {
    "path": "test/qm7/5162.xyz",
    "content": "17\ncharge = 0\n C 1.062195 -0.022007 0.000018\n C 2.586627 0.020410 0.104019\n C 3.057480 -0.817801 1.287844\n N 3.123043 -0.435607 -1.180976\n C 3.002721 1.461171 0.227999\n N 3.625319 1.886326 1.241733\n O 3.900843 3.240790 1.148240\n H 0.727446 -1.051356 -0.160379\n H 0.716283 0.582763 -0.840413\n H 0.599208 0.346585 0.916828\n H 2.736710 -1.853730 1.148584\n H 2.649437 -0.451164 2.231500\n H 4.145895 -0.798092 1.369658\n H 2.761547 -1.358015 -1.396417\n H 4.132334 -0.515719 -1.128324\n H 2.751859 2.124219 -0.602450\n H 4.370446 3.422797 1.966736"
  },
  {
    "path": "test/qm7/5163.xyz",
    "content": "17\ncharge = 0\n C 1.078202 0.123791 0.189501\n C 2.597640 -0.027390 0.226099\n C 3.064424 -0.427819 1.624193\n N 2.962665 -1.091705 -0.688446\n C 3.265747 1.306610 -0.185595\n N 2.999949 2.382750 0.594378\n O 3.990348 1.387284 -1.155874\n H 0.620376 -0.837017 0.430881\n H 0.740944 0.422986 -0.806439\n H 0.717305 0.868318 0.902029\n H 2.627075 -1.394202 1.880814\n H 2.770233 0.298583 2.384487\n H 4.152807 -0.524983 1.657877\n H 3.973908 -1.171709 -0.715097\n H 2.704725 -0.819691 -1.631418\n H 2.404120 2.333355 1.398465\n H 3.420230 3.262950 0.351236"
  },
  {
    "path": "test/qm7/5164.xyz",
    "content": "17\ncharge = 0\n C 1.246597 0.349101 -0.147270\n C 2.537818 0.062138 0.603538\n C 2.626341 0.884309 1.880949\n N 2.600519 -1.346567 0.929995\n C 3.576472 -2.037418 0.514379\n N 3.700293 -3.346271 0.891254\n O 2.571314 -3.854512 1.523519\n H 1.171953 1.410594 -0.395319\n H 0.385369 0.076878 0.468002\n H 1.195889 -0.226534 -1.073779\n H 3.385974 0.338489 -0.045472\n H 1.804500 0.624204 2.552636\n H 2.566492 1.952515 1.658227\n H 3.564617 0.692369 2.405242\n H 4.398528 -1.672372 -0.110267\n H 3.996144 -3.982767 0.162552\n H 1.994272 -3.061457 1.560814"
  },
  {
    "path": "test/qm7/5165.xyz",
    "content": "17\ncharge = 0\n C 0.936164 0.163481 -0.019959\n C 2.449209 0.065536 0.056345\n C 2.979694 0.447701 1.431215\n N 2.862993 -1.271257 -0.334512\n C 4.126818 -1.495974 -0.808132\n N 4.452360 -2.832725 -0.941493\n O 4.909856 -0.607710 -1.079936\n H 0.605093 1.172416 0.233339\n H 0.461983 -0.524067 0.688766\n H 0.577118 -0.077282 -1.022328\n H 2.894837 0.735114 -0.682744\n H 2.568705 -0.210476 2.203448\n H 2.701022 1.474229 1.682109\n H 4.067909 0.373889 1.451349\n H 2.410893 -2.035017 0.142827\n H 3.709268 -3.479714 -1.147955\n H 5.291308 -2.975732 -1.478946"
  },
  {
    "path": "test/qm7/5166.xyz",
    "content": "13\ncharge = 0\n C 0.905177 -0.412227 0.123959\n C 2.181366 0.317760 -0.298069\n C 3.282372 0.057796 0.616400\n N 4.174790 -0.171662 1.305526\n C 2.520946 -0.005256 -1.767051\n N 3.775535 -0.419106 -2.021140\n O 1.668711 0.135940 -2.613778\n H 0.582222 -0.080049 1.110549\n H 1.069284 -1.490230 0.156081\n H 0.126495 -0.196394 -0.606092\n H 1.993521 1.397361 -0.285698\n H 4.457412 -0.543324 -1.292927\n H 4.021969 -0.627510 -2.973472"
  },
  {
    "path": "test/qm7/5167.xyz",
    "content": "17\ncharge = 0\n C 0.985568 -0.045967 -0.150735\n C 2.472004 -0.103101 0.185901\n C 2.799023 0.702697 1.446925\n N 2.471558 2.107202 1.265012\n C 2.918847 -1.515598 0.359203\n N 3.836138 -1.995321 -0.367880\n O 4.106305 -3.318486 -0.054135\n H 0.654045 0.991499 -0.202216\n H 0.394402 -0.549389 0.620763\n H 0.780161 -0.535121 -1.104894\n H 3.050177 0.316169 -0.645494\n H 3.852196 0.523862 1.710308\n H 2.195371 0.319760 2.277647\n H 3.117887 2.538390 0.614960\n H 2.552665 2.610047 2.138924\n H 2.439825 -2.135228 1.123259\n H 4.800828 -3.549825 -0.676659"
  },
  {
    "path": "test/qm7/5168.xyz",
    "content": "17\ncharge = 0\n C 0.795038 -0.012771 0.013642\n C 2.303221 -0.194406 0.144029\n C 2.940692 0.932836 0.956357\n N 2.762767 2.214520 0.293398\n C 2.597766 -1.518091 0.827460\n N 3.125653 -2.487258 0.038040\n O 2.370414 -1.700100 2.006096\n H 0.578569 0.979713 -0.382583\n H 0.326298 -0.107964 0.995483\n H 0.355949 -0.762863 -0.648395\n H 2.753424 -0.193947 -0.857437\n H 3.993434 0.679996 1.152817\n H 2.443458 0.966273 1.928327\n H 3.399203 2.307433 -0.488698\n H 2.962735 2.975738 0.928244\n H 3.267493 -2.352261 -0.945167\n H 3.282286 -3.397039 0.436886"
  },
  {
    "path": "test/qm7/5169.xyz",
    "content": "17\ncharge = 0\n C 2.876364 -1.311851 0.259175\n C 2.532714 0.160304 0.101375\n C 3.026002 0.787705 -1.200393\n N 2.449523 2.091720 -1.515549\n C 4.513584 0.956449 -1.290384\n N 5.259175 0.769441 -0.287035\n O 6.588613 1.023906 -0.576599\n H 2.439184 -1.718774 1.173755\n H 3.955337 -1.462821 0.306924\n H 2.488680 -1.898510 -0.579203\n H 2.931313 0.733205 0.944590\n H 1.444100 0.284329 0.122869\n H 2.742282 0.121633 -2.028152\n H 2.640767 2.743328 -0.762579\n H 1.442876 2.019295 -1.601169\n H 4.926670 1.295930 -2.241704\n H 7.031805 0.838102 0.255669"
  },
  {
    "path": "test/qm7/5170.xyz",
    "content": "17\ncharge = 0\n C 3.027066 1.431291 0.918120\n C 2.973385 0.625623 -0.369599\n C 3.429877 -0.828620 -0.234115\n N 2.933917 -1.727949 -1.273353\n C 4.956215 -0.946297 -0.127132\n N 5.443104 -2.132824 -0.542314\n O 5.651562 -0.057514 0.323561\n H 2.647860 2.443273 0.757514\n H 4.048763 1.498401 1.289016\n H 2.409237 0.967656 1.693696\n H 3.575945 1.116460 -1.141665\n H 1.942478 0.603630 -0.740613\n H 3.053738 -1.218857 0.721124\n H 3.074581 -1.312434 -2.188184\n H 1.937238 -1.867977 -1.168137\n H 4.812016 -2.792724 -0.966175\n H 6.432308 -2.298427 -0.490144"
  },
  {
    "path": "test/qm7/5171.xyz",
    "content": "17\ncharge = 0\n C 2.271017 0.901241 -1.306875\n C 2.516315 -0.094681 -0.177696\n C 2.909481 0.564042 1.106621\n N 1.991830 1.289140 1.811317\n C 0.573975 1.037360 1.752915\n N 4.144777 0.466151 1.443332\n O 4.374520 1.160158 2.649049\n H 1.994438 0.380187 -2.226053\n H 3.174827 1.481434 -1.502617\n H 1.471919 1.605723 -1.066433\n H 3.332135 -0.767349 -0.444994\n H 1.627564 -0.714540 -0.019383\n H 2.349897 1.613082 2.695996\n H 0.210049 1.084140 0.725393\n H 0.057459 1.816900 2.314249\n H 0.283923 0.065758 2.174192\n H 5.303074 0.984751 2.812096"
  },
  {
    "path": "test/qm7/5172.xyz",
    "content": "17\ncharge = 0\n C 2.361764 -0.938220 -1.457043\n C 2.403080 0.272544 -0.542045\n C 3.275557 0.067995 0.689772\n N 4.662445 -0.106673 0.340335\n C 5.260832 -1.170778 0.676322\n N 6.547061 -1.390122 0.268181\n O 7.152083 -0.273550 -0.296815\n H 1.723179 -0.757947 -2.324534\n H 1.969523 -1.815809 -0.933654\n H 3.360176 -1.186586 -1.823430\n H 1.391767 0.524307 -0.205627\n H 2.778363 1.142157 -1.090691\n H 2.894155 -0.787410 1.271590\n H 3.194096 0.953928 1.329093\n H 4.825825 -1.995204 1.250809\n H 7.162143 -1.796581 0.960971\n H 6.416651 0.376648 -0.277722"
  },
  {
    "path": "test/qm7/5173.xyz",
    "content": "17\ncharge = 0\n C 1.980059 0.035179 2.065105\n C 2.169845 0.400579 0.603242\n C 3.057429 -0.572463 -0.162319\n N 4.412153 -0.642729 0.334182\n C 4.842544 -1.688245 1.101568\n N 6.111655 -1.518871 1.624556\n O 4.176122 -2.677256 1.332468\n H 1.334181 0.757131 2.569822\n H 2.934225 0.014102 2.596525\n H 1.530753 -0.955109 2.167783\n H 2.587405 1.412185 0.521319\n H 1.199564 0.435773 0.096003\n H 3.079985 -0.297858 -1.222181\n H 2.657433 -1.585524 -0.091679\n H 4.934478 0.215974 0.379838\n H 6.771856 -0.972338 1.096496\n H 6.488411 -2.370231 2.006961"
  },
  {
    "path": "test/qm7/5174.xyz",
    "content": "20\ncharge = 0\n C 2.949901 1.245630 0.671536\n C 2.582470 0.031433 -0.165940\n C 3.099936 -1.303091 0.377562\n N 2.636186 -2.464153 -0.369570\n C 4.613059 -1.365137 0.446951\n O 5.138620 -1.207097 -0.849128\n C 6.530115 -1.350034 -0.886937\n H 2.460240 2.145732 0.293097\n H 4.026038 1.433184 0.661439\n H 2.643448 1.118218 1.714384\n H 2.950630 0.155868 -1.188980\n H 1.491015 -0.043446 -0.234501\n H 2.745670 -1.411939 1.411714\n H 3.054999 -2.448225 -1.292901\n H 1.632386 -2.422563 -0.498785\n H 4.908837 -2.340965 0.857556\n H 5.005115 -0.582544 1.112715\n H 6.849771 -1.215883 -1.920899\n H 6.842305 -2.346045 -0.543432\n H 7.030249 -0.597424 -0.260871"
  },
  {
    "path": "test/qm7/5175.xyz",
    "content": "14\ncharge = 0\n C 0.930206 -0.151201 0.171520\n C 2.415659 -0.038909 0.039590\n C 3.063514 0.322809 -1.089946\n N 2.506277 0.641805 -2.278203\n C 3.183499 -0.349075 1.233454\n O 4.531242 -0.242468 1.095880\n O 2.696781 -0.682234 2.291056\n H 0.407462 0.093937 -0.755194\n H 0.554090 0.515796 0.951199\n H 0.637356 -1.163773 0.459964\n H 4.145825 0.371957 -1.073958\n H 1.512846 0.631293 -2.412418\n H 3.079957 0.897390 -3.057264\n H 4.889177 -0.477447 1.961221"
  },
  {
    "path": "test/qm7/5176.xyz",
    "content": "16\ncharge = 0\n C 0.958924 0.070140 0.063154\n C 2.482060 0.066360 -0.016582\n C 3.039100 -1.242892 0.569222\n N 2.886032 0.296284 -1.393246\n C 3.090782 1.189696 0.808808\n O 2.476520 1.362902 1.988623\n O 4.055377 1.829346 0.486165\n H 0.568796 -0.722341 -0.580534\n H 0.561178 1.019908 -0.296083\n H 0.606259 -0.105807 1.079386\n H 2.645697 -2.085418 -0.005944\n H 2.747283 -1.378674 1.612988\n H 4.129391 -1.260632 0.503272\n H 2.814647 -0.560547 -1.927047\n H 3.847422 0.615165 -1.421944\n H 2.968133 2.054400 2.453671"
  },
  {
    "path": "test/qm7/5177.xyz",
    "content": "16\ncharge = 0\n C 1.040585 -0.366182 -1.085967\n C 2.545849 -0.293604 -0.899083\n C 3.085246 -1.437206 0.001391\n N 2.526000 -1.556981 1.326273\n C 2.957643 1.013727 -0.283695\n O 4.125470 1.466827 -0.773844\n O 2.366438 1.588402 0.593819\n H 0.753815 -1.353145 -1.457515\n H 0.692553 0.379205 -1.803490\n H 0.522279 -0.180090 -0.144504\n H 3.055026 -0.383654 -1.862693\n H 4.170783 -1.328045 0.087122\n H 2.910169 -2.376345 -0.532055\n H 2.600067 -0.684427 1.836128\n H 1.543424 -1.794654 1.288662\n H 4.337161 2.272983 -0.281519"
  },
  {
    "path": "test/qm7/5178.xyz",
    "content": "16\ncharge = 0\n C 1.636431 0.028810 0.637051\n C 2.229565 -0.188763 -0.743934\n C 3.188661 0.923324 -1.212019\n N 2.601242 2.236478 -1.351456\n C 4.352755 1.016780 -0.255540\n O 5.178242 -0.035553 -0.364317\n O 4.526873 1.898648 0.541575\n H 2.406326 0.028732 1.412960\n H 0.923246 -0.761720 0.878727\n H 1.107372 0.982487 0.700224\n H 1.428674 -0.249605 -1.489068\n H 2.759275 -1.144950 -0.783718\n H 3.604114 0.602733 -2.175050\n H 2.685959 2.750216 -0.482738\n H 1.624303 2.176295 -1.603875\n H 5.870050 0.084487 0.301277"
  },
  {
    "path": "test/qm7/5179.xyz",
    "content": "13\ncharge = 0\n C 1.018901 0.248381 0.162768\n C 2.319721 -0.032403 0.095455\n C 2.891234 -0.882521 -0.920813\n N 4.146300 -1.117977 -0.937670\n N 4.622113 -1.914941 -1.905015\n C 5.954392 -2.203470 -1.975325\n O 6.432924 -2.913580 -2.822242\n H 0.617760 0.889894 0.936962\n H 0.314261 -0.156302 -0.556709\n H 3.019052 0.375907 0.818582\n H 2.216431 -1.314191 -1.669778\n H 4.008969 -2.322284 -2.605942\n H 6.519731 -1.710313 -1.167763"
  },
  {
    "path": "test/qm7/5180.xyz",
    "content": "13\ncharge = 0\n C 1.075819 0.037585 -0.286135\n C 2.376273 -0.105509 -0.074514\n C 3.211094 0.830103 0.716084\n N 2.842994 1.890830 1.307820\n N 4.544045 0.437137 0.774099\n C 5.546800 1.104854 1.432675\n O 6.685088 0.710460 1.444170\n H 0.523390 -0.683949 -0.874543\n H 0.510185 0.872756 0.114295\n H 2.887060 -0.964174 -0.502832\n H 1.849267 2.052850 1.181153\n H 4.827245 -0.406969 0.300788\n H 5.194539 2.016926 1.932960"
  },
  {
    "path": "test/qm7/5181.xyz",
    "content": "15\ncharge = 0\n C 1.661122 1.680534 2.215454\n C 1.997939 1.209287 1.022627\n C 2.468820 -0.189035 0.766423\n N 3.878037 -0.280181 0.387334\n N 4.738402 0.203152 1.355912\n C 5.604241 -0.631308 1.984878\n O 6.318388 -0.302707 2.900422\n H 1.346760 2.708498 2.355438\n H 1.676397 1.046382 3.096869\n H 1.970430 1.872988 0.158908\n H 1.899112 -0.641835 -0.051285\n H 2.321200 -0.808826 1.654345\n H 4.046666 0.203714 -0.487317\n H 4.603229 1.130961 1.742137\n H 5.582356 -1.642813 1.540946"
  },
  {
    "path": "test/qm7/5182.xyz",
    "content": "15\ncharge = 0\n C 0.671582 0.450763 -0.170486\n C 2.082484 0.035936 -0.406923\n C 3.129136 0.750707 -0.011572\n N 4.469640 0.411343 -0.205615\n N 4.765834 -0.777749 -0.870234\n C 5.490379 1.200690 0.231655\n O 6.660328 0.938395 0.081186\n H 0.131727 -0.297483 0.418869\n H 0.126332 0.557656 -1.113847\n H 0.612190 1.403140 0.361077\n H 2.266328 -0.897285 -0.928535\n H 3.007996 1.692711 0.514698\n H 5.348741 -1.338162 -0.255407\n H 5.347450 -0.547321 -1.670515\n H 5.129261 2.111260 0.740538"
  },
  {
    "path": "test/qm7/5183.xyz",
    "content": "15\ncharge = 0\n C 0.449592 0.130795 1.489573\n C 1.530716 -0.119726 0.491418\n C 2.799742 0.249307 0.661202\n N 1.131938 -0.760574 -0.699567\n N 0.159246 -1.760765 -0.605299\n C 1.539974 -0.366483 -1.938495\n O 1.185076 -0.907510 -2.961636\n H 0.846356 0.691126 2.335273\n H 0.027153 -0.807502 1.851810\n H -0.371969 0.693598 1.037920\n H 3.086948 0.828624 1.528323\n H 3.572909 -0.008266 -0.051339\n H 0.630740 -2.661825 -0.621783\n H -0.380596 -1.715193 -1.465543\n H 2.190878 0.520093 -1.903257"
  },
  {
    "path": "test/qm7/5184.xyz",
    "content": "15\ncharge = 0\n C 0.911632 -0.289311 0.099161\n C 2.329631 0.085970 -0.168407\n C 2.624961 1.481657 -0.632630\n N 3.219787 -0.809208 0.014451\n N 4.512329 -0.490368 -0.222144\n C 5.488558 -1.421424 -0.037299\n O 6.659557 -1.205532 -0.228824\n H 0.301784 -0.159847 -0.800969\n H 0.479963 0.357977 0.869617\n H 0.847884 -1.325609 0.427197\n H 1.710488 2.067277 -0.716869\n H 3.111426 1.481455 -1.614271\n H 3.290207 2.002225 0.065030\n H 4.796037 0.429807 -0.537811\n H 5.072666 -2.383282 0.305566"
  },
  {
    "path": "test/qm7/5185.xyz",
    "content": "17\ncharge = 0\n C 1.101325 -0.067324 0.456779\n C 2.483638 -0.039235 -0.175766\n C 2.883981 -1.400637 -0.721737\n N 2.564391 0.982582 -1.209535\n N 1.720773 0.832976 -2.310959\n C 3.401640 2.041585 -1.153328\n O 3.483112 2.899450 -2.005183\n H 1.061753 -0.816394 1.250433\n H 0.349875 -0.323742 -0.292845\n H 0.845710 0.903237 0.887486\n H 3.213242 0.266758 0.581600\n H 2.197313 -1.704403 -1.514547\n H 2.847289 -2.153081 0.068837\n H 3.897250 -1.379045 -1.128751\n H 2.295744 0.814209 -3.148337\n H 1.153239 1.671891 -2.389655\n H 4.014426 2.042973 -0.233192"
  },
  {
    "path": "test/qm7/5186.xyz",
    "content": "17\ncharge = 0\n C 1.347849 -0.249975 0.279257\n C 2.849116 -0.141997 0.520424\n C 3.157696 0.677177 1.758862\n N 3.524484 -1.428348 0.665214\n N 3.427006 -2.271643 -0.419355\n C 4.482794 -2.511441 -1.243982\n O 5.602470 -2.090654 -1.128188\n H 0.904865 0.738922 0.139296\n H 0.850282 -0.721094 1.133395\n H 1.119464 -0.831909 -0.617667\n H 3.313922 0.340849 -0.345860\n H 2.735339 0.205200 2.652520\n H 2.724142 1.675782 1.679941\n H 4.235402 0.770439 1.898015\n H 3.234377 -1.911518 1.507155\n H 2.524853 -2.626390 -0.709595\n H 4.168729 -3.179921 -2.072152"
  },
  {
    "path": "test/qm7/5187.xyz",
    "content": "17\ncharge = 0\n C 0.905505 0.079716 0.160880\n C 2.412653 -0.003073 -0.021369\n C 2.840293 -1.321825 -0.655351\n N 4.290379 -1.399136 -0.746795\n N 2.934405 1.142646 -0.763774\n C 2.606457 1.471908 -2.029163\n O 1.845060 0.863933 -2.748835\n H 0.557658 -0.752093 0.777887\n H 0.396955 0.036854 -0.802582\n H 0.627053 1.011321 0.657276\n H 2.900519 0.050602 0.956026\n H 2.321936 -1.436414 -1.615825\n H 2.495721 -2.124916 0.002627\n H 4.621470 -0.771994 -1.470261\n H 4.574651 -2.330266 -1.022938\n H 3.601406 1.736141 -0.302044\n H 3.127199 2.391617 -2.363079"
  },
  {
    "path": "test/qm7/5188.xyz",
    "content": "15\ncharge = 0\n C 3.160376 1.057672 -1.751838\n C 3.599330 0.139919 -0.615305\n C 2.857865 0.406301 0.646599\n N 3.462135 0.761254 1.704229\n N 2.724371 0.994440 2.809268\n C 3.320740 1.376926 3.971765\n O 2.713764 1.599729 4.989243\n H 3.691714 0.812761 -2.673431\n H 3.363775 2.103125 -1.510607\n H 2.089702 0.961665 -1.950793\n H 4.667125 0.249973 -0.415686\n H 3.429329 -0.903092 -0.909050\n H 1.764700 0.298596 0.628089\n H 1.713748 0.891557 2.800350\n H 4.414926 1.454273 3.859866"
  },
  {
    "path": "test/qm7/5189.xyz",
    "content": "17\ncharge = 0\n C 2.348354 -0.020914 -1.387205\n C 2.625088 0.322970 0.072526\n C 3.284977 -0.794142 0.834298\n N 2.741851 -1.509790 1.751659\n N 4.553707 -1.140793 0.474196\n C 5.564592 -0.213413 0.051566\n O 5.105902 -2.121627 1.288914\n H 1.829726 0.802375 -1.882746\n H 1.721291 -0.911618 -1.461238\n H 3.269615 -0.221404 -1.936794\n H 1.686865 0.546773 0.584349\n H 3.232240 1.231053 0.138140\n H 1.778042 -1.254470 1.921139\n H 5.980166 0.353178 0.894334\n H 5.148832 0.473330 -0.683509\n H 6.370110 -0.775487 -0.421838\n H 4.336131 -2.324410 1.874489"
  },
  {
    "path": "test/qm7/5190.xyz",
    "content": "15\ncharge = 0\n C 2.021546 0.076690 1.546292\n C 2.259660 -0.030384 0.041814\n C 3.274911 0.960069 -0.462859\n N 3.019184 2.048130 -1.064052\n N 4.618240 0.696171 -0.222917\n C 5.195000 -0.407792 0.332462\n O 6.384744 -0.534875 0.474508\n H 1.243807 -0.622988 1.857111\n H 1.698273 1.084294 1.814323\n H 2.921279 -0.147106 2.122209\n H 1.328447 0.169561 -0.491976\n H 2.554172 -1.049609 -0.224357\n H 2.018124 2.159535 -1.194110\n H 5.252585 1.420529 -0.535708\n H 4.474218 -1.181135 0.642181"
  },
  {
    "path": "test/qm7/5191.xyz",
    "content": "17\ncharge = 0\n C 0.875254 -0.025839 0.151513\n C 2.378553 -0.207565 0.035769\n C 3.110831 1.123284 -0.010584\n N 4.547559 0.988768 -0.060305\n N 5.165010 0.482602 1.085578\n C 5.301887 1.346157 -1.122964\n O 6.508438 1.248890 -1.171335\n H 0.362552 -0.988850 0.186881\n H 0.472665 0.531642 -0.699083\n H 0.611930 0.522183 1.060361\n H 2.623210 -0.779859 -0.865431\n H 2.754766 -0.780212 0.888315\n H 2.846437 1.722653 0.867669\n H 2.807049 1.691807 -0.894963\n H 5.880698 1.145999 1.369680\n H 5.667270 -0.362721 0.829164\n H 4.692602 1.746352 -1.953867"
  },
  {
    "path": "test/qm7/5192.xyz",
    "content": "17\ncharge = 0\n C 1.320946 0.408016 0.249318\n C 2.815899 0.557445 0.020753\n C 3.182640 0.455556 -1.455047\n N 4.587649 0.607958 -1.784675\n N 5.413314 -0.363719 -1.260673\n C 6.035825 -1.286179 -2.044078\n O 5.997558 -1.364042 -3.242404\n H 1.067144 0.485216 1.308375\n H 0.963365 -0.561402 -0.108079\n H 0.761973 1.181827 -0.283903\n H 3.345313 -0.215415 0.589923\n H 3.157229 1.524103 0.410450\n H 2.647687 1.226847 -2.019046\n H 2.855086 -0.507626 -1.858349\n H 4.941094 1.526130 -1.548349\n H 5.495284 -0.475963 -0.258616\n H 6.615603 -1.987532 -1.408699"
  },
  {
    "path": "test/qm7/5193.xyz",
    "content": "17\ncharge = 0\n C 0.542696 1.596568 0.013227\n C 1.376902 0.478898 -0.603430\n C 2.298391 -0.185368 0.379513\n N 2.200763 -1.364515 0.845119\n N 3.321359 0.600653 0.901195\n O 3.913905 1.466970 -0.023562\n C 4.215394 2.692965 0.605391\n H -0.135631 2.019849 -0.730353\n H 1.173748 2.402426 0.389406\n H -0.057059 1.224261 0.846550\n H 1.970854 0.876373 -1.430273\n H 0.725155 -0.295980 -1.012829\n H 1.356570 -1.814587 0.504305\n H 4.032605 0.012673 1.326682\n H 3.319672 3.153830 1.031670\n H 4.630224 3.333525 -0.173786\n H 4.960772 2.561957 1.397896"
  },
  {
    "path": "test/qm7/5194.xyz",
    "content": "14\ncharge = 0\n C 0.997619 0.013852 -0.011449\n C 2.522535 -0.035956 0.007019\n C 3.173333 1.316212 0.114922\n N 2.470701 2.365284 0.125704\n O 3.247158 3.504929 0.214549\n C 3.027443 -0.900102 1.071743\n C 3.440532 -1.602963 1.952585\n H 0.650413 0.630826 -0.840350\n H 0.617077 0.444926 0.914549\n H 0.596032 -0.994006 -0.120321\n H 2.867318 -0.471498 -0.942678\n H 4.261255 1.363514 0.181778\n H 2.595808 4.211737 0.222466\n H 3.803876 -2.227854 2.733782"
  },
  {
    "path": "test/qm7/5195.xyz",
    "content": "18\ncharge = 0\n C 1.052345 0.490666 -0.084244\n C 2.495033 0.124120 0.190633\n C 2.782190 -0.069340 1.662976\n N 4.197226 -0.307333 1.873661\n O 2.829017 -1.109007 -0.449560\n C 3.136512 -1.038527 -1.760327\n C 3.194936 -2.104235 -2.547506\n H 0.804609 1.448288 0.379552\n H 0.380525 -0.274119 0.312189\n H 0.872445 0.576487 -1.157791\n H 3.170085 0.901914 -0.190570\n H 2.125475 -0.873514 2.032251\n H 2.495861 0.847835 2.186160\n H 4.469793 -1.157482 1.395023\n H 4.397350 -0.437790 2.856578\n H 3.367362 -0.039462 -2.128802\n H 2.961492 -3.095130 -2.178922\n H 3.495244 -1.988782 -3.579090"
  },
  {
    "path": "test/qm7/5196.xyz",
    "content": "14\ncharge = 0\n C 1.016105 0.099920 -0.215476\n C 2.514344 -0.131632 -0.037104\n C 2.802174 -1.074392 1.096538\n N 2.927087 -2.345303 0.997624\n O 2.773983 -2.780749 -0.299355\n C 2.919961 -0.536748 2.411472\n C 3.003278 -0.006963 3.487328\n H 0.834390 0.804137 -1.029888\n H 0.571106 0.511390 0.693009\n H 0.504867 -0.834596 -0.452738\n H 3.015014 0.815997 0.173432\n H 2.941890 -0.545172 -0.951558\n H 2.915238 -3.728510 -0.221256\n H 3.081752 0.440801 4.449765"
  },
  {
    "path": "test/qm7/5197.xyz",
    "content": "15\ncharge = 0\n C 0.755365 0.136941 0.090728\n C 2.231807 0.097020 -0.109271\n C 3.078234 -0.373497 0.803583\n N 4.456590 -0.424226 0.690318\n O 5.015232 0.008824 -0.484710\n C 5.302669 -1.009990 1.601689\n N 6.556518 -1.155442 1.528219\n H 0.234475 -0.452321 -0.670762\n H 0.368130 1.158273 0.016195\n H 0.471251 -0.256344 1.069235\n H 2.624510 0.451911 -1.056384\n H 2.731100 -0.758504 1.757168\n H 5.116385 0.966737 -0.390256\n H 4.757051 -1.365126 2.477006\n H 6.909583 -0.794246 0.642723"
  },
  {
    "path": "test/qm7/5198.xyz",
    "content": "15\ncharge = 0\n C 0.515999 1.243503 -0.546610\n C 1.599750 0.246035 -0.294558\n C 2.832857 0.355476 -0.792636\n N 1.259003 -0.821105 0.546639\n O -0.071207 -1.186090 0.581445\n C 2.064074 -1.372710 1.518466\n N 1.776881 -2.289361 2.341389\n H 0.910457 2.074069 -1.130055\n H 0.108091 1.622551 0.393784\n H -0.315591 0.799511 -1.097302\n H 3.113737 1.240445 -1.346807\n H 3.585826 -0.407989 -0.647379\n H -0.170041 -1.874055 -0.090280\n H 3.048109 -0.907171 1.529440\n H 0.815746 -2.603720 2.213674"
  },
  {
    "path": "test/qm7/5199.xyz",
    "content": "13\ncharge = 0\n C 1.063216 0.053237 -0.115299\n C 2.588552 0.047699 -0.082654\n C 3.231994 1.128060 -0.909242\n N 2.510668 1.900031 -1.600646\n O 3.259936 2.807752 -2.312279\n C 3.088889 0.132273 1.290506\n N 3.479352 0.198673 2.369653\n H 0.717371 -0.061673 -1.141943\n H 0.673289 0.994534 0.270732\n H 0.673699 -0.765841 0.489449\n H 2.950829 -0.914470 -0.471325\n H 4.318908 1.217507 -0.900597\n H 2.596799 3.329219 -2.773953"
  },
  {
    "path": "test/qm7/5200.xyz",
    "content": "17\ncharge = 0\n C 0.918237 0.133531 -0.356172\n C 2.383959 0.107925 0.036259\n C 2.855713 1.445365 0.589384\n N 2.640493 -1.001001 0.955484\n O 2.011248 -0.812189 2.189659\n C 3.940670 -1.462575 1.083780\n N 4.517940 -1.937461 2.102074\n H 0.743149 0.896503 -1.117056\n H 0.292336 0.375050 0.505849\n H 0.604645 -0.832087 -0.758050\n H 2.976934 -0.141700 -0.850235\n H 2.303941 1.700706 1.495900\n H 2.693102 2.238060 -0.144047\n H 3.920026 1.417726 0.833145\n H 1.320971 -1.483052 2.210891\n H 4.463509 -1.434644 0.125443\n H 3.904647 -1.869938 2.914522"
  },
  {
    "path": "test/qm7/5201.xyz",
    "content": "13\ncharge = 0\n C 0.984401 0.338199 0.021151\n C 2.478551 0.024875 -0.019778\n C 2.762480 -1.390564 0.383025\n N 2.925218 -2.398503 -0.386742\n O 2.825704 -2.064952 -1.706883\n C 2.833695 -1.692333 1.782204\n N 2.874327 -1.854561 2.921225\n H 0.811074 1.379889 -0.254400\n H 0.574719 0.181226 1.021118\n H 0.434965 -0.295622 -0.676828\n H 3.016673 0.687911 0.662065\n H 2.873490 0.181752 -1.023922\n H 2.986123 -2.901207 -2.155444"
  },
  {
    "path": "test/qm7/5202.xyz",
    "content": "17\ncharge = 0\n C 0.838351 0.082763 0.040554\n C 2.339240 0.257858 0.196395\n C 3.045830 -1.068106 0.401066\n N 4.478325 -0.919199 0.574919\n O 5.093861 -0.550589 -0.625241\n C 5.172679 -1.914848 1.247168\n N 6.347050 -2.332268 1.046661\n H 0.342838 1.042869 -0.114700\n H 0.396527 -0.377812 0.928582\n H 0.600214 -0.554371 -0.815530\n H 2.559938 0.910298 1.047424\n H 2.747423 0.745078 -0.693999\n H 2.838765 -1.742710 -0.441792\n H 2.672070 -1.553355 1.307483\n H 5.405852 0.347215 -0.470929\n H 4.588415 -2.308752 2.080881\n H 6.742590 -1.881761 0.221178"
  },
  {
    "path": "test/qm7/5203.xyz",
    "content": "12\ncharge = 0\n C 3.674787 -1.574748 2.085274\n C 3.263222 -1.113143 0.906412\n C 2.826272 0.252721 0.721967\n N 2.444279 0.631766 -0.431654\n O 2.069253 1.975196 -0.379717\n C 1.646085 2.468270 -1.568792\n O 1.567238 1.894059 -2.602966\n H 3.999456 -2.600250 2.209044\n H 3.699415 -0.938966 2.964309\n H 3.238269 -1.748124 0.026873\n H 2.830145 0.936715 1.572590\n H 1.383979 3.522614 -1.391650"
  },
  {
    "path": "test/qm7/5204.xyz",
    "content": "14\ncharge = 0\n C 0.584683 0.028139 0.307626\n C 1.964570 0.478579 -0.026700\n C 3.042895 -0.275704 0.164259\n N 4.346679 0.105492 -0.120915\n O 4.567679 1.344473 -0.672931\n C 5.433672 -0.714226 -0.009024\n O 5.384937 -1.852802 0.385404\n H -0.054408 0.023002 -0.581010\n H 0.111102 0.699678 1.030882\n H 0.582162 -0.978090 0.730622\n H 2.078726 1.463211 -0.469439\n H 3.007057 -1.276821 0.577680\n H 4.513634 1.971870 0.061301\n H 6.352120 -0.193820 -0.326786"
  },
  {
    "path": "test/qm7/5205.xyz",
    "content": "14\ncharge = 0\n C 0.604024 0.634686 0.401926\n C 2.006197 0.139028 0.250574\n C 3.050998 0.687462 0.868897\n N 2.169611 -0.957053 -0.592224\n O 3.448423 -1.427735 -0.743456\n C 1.242885 -1.639627 -1.295498\n O 1.563217 -2.587303 -1.994176\n H 0.605347 1.486975 1.078753\n H -0.056387 -0.129677 0.820619\n H 0.180092 0.960234 -0.551961\n H 2.893928 1.537421 1.517800\n H 4.053934 0.308362 0.742210\n H 3.291858 -2.172508 -1.363965\n H 0.218583 -1.272266 -1.181908"
  },
  {
    "path": "test/qm7/5206.xyz",
    "content": "14\ncharge = 0\n C 0.588433 -0.482793 -0.364341\n C 1.040241 0.755138 0.331883\n C 0.035473 1.600612 1.046303\n N 2.286863 1.003544 0.261518\n O 2.581228 2.192553 0.956178\n C 3.889836 2.523722 0.925769\n O 4.777591 1.940581 0.396438\n H -0.158981 -0.235303 -1.124227\n H 0.108637 -1.160941 0.347855\n H 1.429095 -0.989199 -0.835596\n H -0.963642 1.175149 0.960085\n H 0.028269 2.613350 0.637159\n H 0.294596 1.690699 2.103581\n H 3.988461 3.460277 1.497495"
  },
  {
    "path": "test/qm7/5207.xyz",
    "content": "16\ncharge = 0\n C 0.889190 0.254516 -0.105595\n C 2.336873 -0.058140 0.230164\n C 2.960917 0.983489 1.146887\n N 2.455401 -1.395508 0.789413\n O 1.839042 -1.598241 2.015690\n C 3.503095 -2.219077 0.523478\n O 4.287812 -2.059580 -0.381906\n H 0.823067 1.217905 -0.614392\n H 0.278583 0.320107 0.799018\n H 0.464283 -0.506354 -0.764023\n H 2.920343 -0.123174 -0.691556\n H 2.447048 1.009354 2.110072\n H 2.888804 1.974530 0.693984\n H 4.015877 0.763867 1.320269\n H 0.976373 -1.975507 1.808702\n H 3.526903 -3.072277 1.223707"
  },
  {
    "path": "test/qm7/5208.xyz",
    "content": "16\ncharge = 0\n C 0.725935 0.296188 -0.231411\n C 2.219890 0.320240 -0.005794\n C 2.752368 1.700667 0.306191\n N 4.196727 1.680309 0.434724\n O 2.557650 -0.500477 1.140208\n C 2.681004 -1.808552 0.935968\n O 2.523559 -2.386462 -0.099552\n H 0.469225 0.923039 -1.088277\n H 0.194611 0.675116 0.644922\n H 0.385261 -0.717878 -0.440621\n H 2.749951 -0.089815 -0.868221\n H 2.222356 2.084548 1.192741\n H 2.485874 2.349631 -0.533126\n H 4.463109 1.140423 1.248741\n H 4.558351 2.615815 0.564991\n H 2.956838 -2.295284 1.884035"
  },
  {
    "path": "test/qm7/5209.xyz",
    "content": "14\ncharge = 0\n C 0.910344 0.147578 -0.321190\n C 2.434953 0.136654 -0.280396\n C 2.954383 -0.476271 0.970643\n N 3.692744 -1.501886 0.908812\n O 4.052063 -1.902432 2.208363\n C 4.834948 -3.002872 2.238301\n O 5.229956 -3.640106 1.318568\n H 0.555770 0.638490 -1.229101\n H 0.491180 0.684536 0.533565\n H 0.512289 -0.869000 -0.308131\n H 2.808545 1.165796 -0.336790\n H 2.846641 -0.407872 -1.132207\n H 2.679983 -0.039879 1.934407\n H 5.044911 -3.206526 3.300165"
  },
  {
    "path": "test/qm7/5210.xyz",
    "content": "16\ncharge = 0\n C 0.884907 0.013753 -0.292912\n C 2.209385 0.702902 -0.013024\n C 3.338526 -0.298037 0.159385\n N 4.613431 0.322064 0.424476\n O 4.767526 0.846664 1.699141\n C 5.765148 -0.034162 -0.204154\n O 5.817716 -0.684404 -1.220830\n H 0.078370 0.739753 -0.410560\n H 0.608736 -0.659652 0.522982\n H 0.934576 -0.579639 -1.209661\n H 2.119448 1.311301 0.893439\n H 2.461911 1.383822 -0.832046\n H 3.485979 -0.880698 -0.752501\n H 3.109853 -0.994973 0.974940\n H 4.560833 1.784830 1.618641\n H 6.646256 0.375075 0.319884"
  },
  {
    "path": "test/qm7/5211.xyz",
    "content": "17\ncharge = 0\n C 0.884171 0.003320 0.238358\n C 2.390499 0.031019 0.305490\n C 2.931989 -0.314012 1.685733\n N 2.609705 0.744736 2.629878\n O 2.860770 -0.916064 -0.656398\n N 4.175720 -0.683619 -0.956225\n C 4.639731 -1.530609 -1.773475\n H 0.480274 0.650438 1.017463\n H 0.517010 -1.012448 0.406064\n H 0.527247 0.344006 -0.734822\n H 2.766661 1.019153 0.013087\n H 4.007004 -0.516373 1.587180\n H 2.455365 -1.240021 2.023181\n H 3.197447 1.553604 2.467560\n H 2.782932 0.442532 3.579155\n H 5.673200 -1.401676 -2.070804\n H 4.045463 -2.351677 -2.172116"
  },
  {
    "path": "test/qm7/5212.xyz",
    "content": "14\ncharge = 0\n C 1.097511 0.497905 -0.227601\n C 2.319031 -0.016874 -0.375846\n C 2.621032 -0.677399 -1.665571\n O 3.664503 -1.215785 -1.926595\n C 3.400261 -0.007289 0.629831\n C 4.127531 1.252476 0.922530\n N 3.258258 0.644559 1.920026\n H 0.382737 0.452179 -1.042535\n H 0.758151 0.971631 0.686665\n H 1.788877 -0.647962 -2.400993\n H 3.978052 -0.925631 0.654271\n H 3.787191 2.148005 0.412439\n H 5.188395 1.215498 1.143041\n H 2.381860 1.151378 1.978849"
  },
  {
    "path": "test/qm7/5213.xyz",
    "content": "14\ncharge = 0\n C 1.222366 -0.648993 0.917244\n C 1.316679 -0.688147 -0.407871\n C 2.573113 -0.602440 -1.178743\n O 2.555840 -0.755179 -2.384686\n C 3.862998 -0.341709 -0.478705\n C 4.957294 -1.314642 -0.755543\n N 4.997588 0.015215 -1.314852\n H 2.088411 -0.531148 1.557933\n H 0.262833 -0.743305 1.412358\n H 0.434594 -0.819804 -1.027082\n H 3.828463 0.147143 0.487059\n H 4.713141 -2.146240 -1.409098\n H 5.679519 -1.520986 0.026836\n H 4.675071 -0.024766 -2.281050"
  },
  {
    "path": "test/qm7/5214.xyz",
    "content": "16\ncharge = 0\n C 0.680789 0.218378 -0.256690\n C 2.166544 0.010895 -0.031170\n C 2.992124 1.171433 -0.536659\n O 2.551142 2.129957 -1.107217\n C 2.507256 -0.249807 1.418475\n C 2.493677 -1.623953 1.951701\n N 3.755532 -0.904404 1.795748\n H 0.470132 0.425655 -1.306283\n H 0.319423 1.072234 0.320096\n H 0.119674 -0.666127 0.049409\n H 2.516777 -0.863452 -0.603773\n H 4.082847 1.086155 -0.336767\n H 2.228366 0.557026 2.092992\n H 2.261755 -2.425643 1.256385\n H 2.194677 -1.808328 2.977323\n H 4.246414 -1.236288 0.971420"
  },
  {
    "path": "test/qm7/5215.xyz",
    "content": "18\ncharge = 0\n C 1.200154 -0.315115 0.144506\n C 2.688240 -0.069794 -0.072409\n C 2.932370 0.720684 -1.350305\n O 3.227798 0.628256 1.046003\n C 3.417692 -1.397331 -0.140911\n C 4.828191 -1.520576 0.259903\n N 3.764801 -2.111516 1.076545\n H 0.659751 0.634142 0.218641\n H 1.037580 -0.881582 1.063394\n H 0.769617 -0.877062 -0.687359\n H 2.388596 1.669942 -1.327038\n H 2.593269 0.164114 -2.227514\n H 3.996795 0.932478 -1.463016\n H 2.694311 1.412546 1.195576\n H 3.050786 -2.038531 -0.939094\n H 5.318010 -0.629803 0.636895\n H 5.472311 -2.233339 -0.243649\n H 3.592838 -1.492424 1.864251"
  },
  {
    "path": "test/qm7/5216.xyz",
    "content": "18\ncharge = 0\n C 1.288247 -0.283697 -0.693424\n C 2.702196 -0.179435 -0.127695\n C 3.321109 1.178034 -0.443097\n O 2.615183 2.285683 0.090850\n C 2.707165 -0.577632 1.333028\n C 3.701870 -0.112960 2.316813\n N 2.315355 0.341869 2.397693\n H 1.266089 -0.047498 -1.761473\n H 0.601775 0.391115 -0.173953\n H 0.891724 -1.293377 -0.568311\n H 3.328554 -0.912158 -0.655927\n H 3.414705 1.274861 -1.533045\n H 4.329757 1.245347 -0.031291\n H 1.774613 2.360471 -0.367904\n H 2.310082 -1.580373 1.485786\n H 4.457472 0.598338 1.999962\n H 4.019069 -0.777741 3.113752\n H 2.256226 1.280552 2.013015"
  },
  {
    "path": "test/qm7/5217.xyz",
    "content": "16\ncharge = 0\n C 0.998176 0.246769 -0.047490\n C 2.508826 0.153003 -0.034102\n C 3.034715 -1.255747 0.030468\n O 2.316136 -2.228573 -0.019271\n C 4.511934 -1.410458 0.159063\n C 4.978503 -2.326066 1.238057\n N 5.078074 -2.714367 -0.148450\n H 0.676115 1.287334 -0.115545\n H 0.571472 -0.186883 0.858325\n H 0.582065 -0.300605 -0.894154\n H 2.943978 0.707640 0.806700\n H 2.945820 0.614310 -0.929430\n H 5.123503 -0.553365 -0.103656\n H 4.208101 -2.783911 1.850381\n H 5.917171 -2.107144 1.735103\n H 4.296813 -3.329139 -0.373396"
  },
  {
    "path": "test/qm7/5218.xyz",
    "content": "18\ncharge = 0\n C 1.248576 0.363447 0.107564\n C 2.760027 0.260037 -0.010359\n C 3.227759 -0.376730 -1.313403\n O 2.816648 0.371216 -2.444464\n C 4.731705 -0.484377 -1.360850\n C 5.451989 -0.579466 -2.640226\n N 5.531676 0.637896 -1.830195\n H 0.955516 0.756888 1.082812\n H 0.771449 -0.614466 -0.010117\n H 0.824738 1.040316 -0.640569\n H 3.151761 -0.340811 0.817085\n H 3.216589 1.251420 0.076346\n H 2.812741 -1.396377 -1.374243\n H 1.859317 0.432942 -2.437078\n H 5.149486 -0.992421 -0.494908\n H 4.858551 -0.545975 -3.547073\n H 6.370700 -1.153033 -2.700263\n H 4.905384 1.329595 -2.232771"
  },
  {
    "path": "test/qm7/5219.xyz",
    "content": "20\ncharge = 0\n C 0.900932 -0.721934 -0.681614\n C 2.299989 -0.546489 -0.116355\n C 2.700243 0.907804 -0.027744\n O 3.994019 1.005119 0.509261\n C 4.444245 2.332986 0.625780\n C 5.865286 2.313210 1.128774\n N 6.732895 1.685961 0.147153\n H 0.628209 -1.777449 -0.738439\n H 0.823434 -0.306284 -1.690124\n H 0.154205 -0.220899 -0.059375\n H 3.029642 -1.072858 -0.739313\n H 2.364660 -0.987762 0.882900\n H 1.986478 1.459686 0.605903\n H 2.669773 1.373220 -1.026236\n H 3.802606 2.892868 1.323385\n H 4.406149 2.832494 -0.353701\n H 5.873461 1.822819 2.114905\n H 6.187370 3.348641 1.277763\n H 6.408672 0.741868 -0.024973\n H 7.680323 1.619408 0.495761"
  },
  {
    "path": "test/qm7/5220.xyz",
    "content": "12\ncharge = 0\n C 1.090687 -0.095990 0.431311\n C 2.378292 -0.188334 0.117051\n C 2.942358 0.620095 -0.985784\n O 2.296355 1.390143 -1.649344\n C 4.449046 0.504745 -1.253250\n C 5.017192 -0.808902 -1.020876\n N 5.450047 -1.857053 -0.832312\n H 0.659975 -0.677624 1.237286\n H 0.440551 0.571458 -0.124345\n H 3.044828 -0.856422 0.651734\n H 4.949679 1.224873 -0.595063\n H 4.633000 0.822100 -2.280808"
  },
  {
    "path": "test/qm7/5221.xyz",
    "content": "14\ncharge = 0\n C 1.227192 -0.024258 -1.042023\n C 2.198487 0.155432 -0.160426\n C 2.915289 -0.954372 0.521843\n O 4.312031 -0.772259 0.342584\n C 5.083606 -1.727476 1.000033\n C 5.006870 -1.625448 2.465580\n N 4.938903 -1.544137 3.609980\n H 0.704924 0.813780 -1.488006\n H 0.912983 -1.018120 -1.345359\n H 2.504574 1.158203 0.125987\n H 2.605002 -1.926660 0.114304\n H 2.682078 -0.947311 1.597225\n H 6.121578 -1.571214 0.698381\n H 4.799594 -2.751870 0.718116"
  },
  {
    "path": "test/qm7/5222.xyz",
    "content": "12\ncharge = 0\n C 1.059987 -0.012210 0.022030\n C 2.255584 -0.031379 0.102979\n C 3.702986 -0.076811 0.171660\n O 4.155140 0.735363 1.241315\n C 5.546330 0.795080 1.326146\n C 6.161597 -0.493735 1.675524\n N 6.635840 -1.507458 1.936437\n H -0.002488 0.005662 -0.043101\n H 4.128892 0.280319 -0.777772\n H 4.033720 -1.114998 0.313896\n H 5.787915 1.518605 2.107107\n H 6.000487 1.143372 0.387089"
  },
  {
    "path": "test/qm7/5223.xyz",
    "content": "18\ncharge = 0\n C 0.631218 -1.862506 -2.121124\n C 2.123132 -1.830274 -2.156947\n C 2.835660 -0.943879 -1.465317\n O 4.176489 -0.808687 -1.410542\n C 4.943821 -1.711255 -2.174094\n C 6.404422 -1.377580 -1.968743\n N 7.221600 -2.319553 -2.714780\n H 0.201817 -1.710588 -3.116667\n H 0.232764 -1.084930 -1.465285\n H 0.258049 -2.826096 -1.759420\n H 2.621155 -2.565824 -2.779743\n H 2.356071 -0.198259 -0.837852\n H 4.685688 -1.635423 -3.236963\n H 4.735682 -2.741953 -1.852160\n H 6.610110 -1.347378 -0.888829\n H 6.589891 -0.372573 -2.356680\n H 7.223893 -3.227334 -2.266212\n H 8.182347 -2.007599 -2.754454"
  },
  {
    "path": "test/qm7/5224.xyz",
    "content": "14\ncharge = 0\n C 0.560631 -0.059661 0.044530\n C 2.046268 -0.201301 0.061237\n C 2.843098 0.710500 0.609272\n O 4.197818 0.700689 0.689700\n C 4.832941 -0.411141 0.121529\n C 6.274127 -0.268741 0.288044\n N 7.414429 -0.194112 0.398923\n H 0.172885 -0.052107 -0.978591\n H 0.244144 0.866087 0.529170\n H 0.075461 -0.892296 0.562726\n H 2.459248 -1.093166 -0.399252\n H 2.456392 1.609940 1.075712\n H 4.606770 -0.492984 -0.950028\n H 4.510998 -1.342806 0.605719"
  },
  {
    "path": "test/qm7/5225.xyz",
    "content": "18\ncharge = 0\n C 1.235289 1.252465 -0.955076\n C 2.550470 0.579115 -1.148679\n C 3.046043 0.223097 -2.334923\n O 3.158431 0.384978 0.043739\n C 4.419598 -0.245838 0.045220\n C 4.889245 -0.349352 1.479159\n N 6.174778 -1.025709 1.514410\n H 0.737015 1.413906 -1.909595\n H 1.372624 2.216414 -0.457935\n H 0.589408 0.646152 -0.314418\n H 2.471999 0.427060 -3.227479\n H 4.004107 -0.261478 -2.455856\n H 5.140719 0.329437 -0.546276\n H 4.336827 -1.244867 -0.405317\n H 4.100980 -0.832459 2.074819\n H 5.016364 0.660463 1.878164\n H 6.065809 -2.014721 1.326436\n H 6.597813 -0.944043 2.428908"
  },
  {
    "path": "test/qm7/5226.xyz",
    "content": "14\ncharge = 0\n C 0.876082 -0.182524 0.201884\n C 2.309808 0.002313 -0.150422\n C 2.759083 0.477115 -1.311026\n O 3.095545 -0.387143 0.891230\n C 4.479853 -0.268965 0.707000\n C 5.155326 -0.724468 1.915800\n N 5.723486 -1.075222 2.849840\n H 0.233397 0.126683 -0.620358\n H 0.626619 0.403071 1.090301\n H 0.676666 -1.231225 0.436301\n H 2.046507 0.757971 -2.073141\n H 3.806644 0.602442 -1.546212\n H 4.767222 0.772263 0.511900\n H 4.821361 -0.877612 -0.140208"
  },
  {
    "path": "test/qm7/5227.xyz",
    "content": "12\ncharge = 0\n C 0.967381 0.100655 0.027581\n C 2.451732 0.110159 -0.026884\n C 3.079652 0.340395 -1.350781\n O 2.433066 0.514260 -2.350487\n C 3.228000 -0.077510 1.052406\n C 4.649281 -0.073947 1.032098\n N 5.801264 -0.080853 1.071948\n H 0.572300 -0.669283 -0.639921\n H 0.572263 1.050715 -0.340820\n H 0.601118 -0.075151 1.038519\n H 4.185910 0.343394 -1.367697\n H 2.782923 -0.247194 2.028118"
  },
  {
    "path": "test/qm7/5228.xyz",
    "content": "20\ncharge = 0\n C 0.550055 -0.103110 0.776187\n C 1.844236 -0.861006 0.578634\n C 2.422100 -1.348878 1.896715\n O 1.557961 -1.930652 -0.303979\n C 2.685062 -2.571795 -0.852068\n C 2.219950 -3.449697 -1.987226\n N 1.653690 -2.635266 -3.048125\n H 0.705758 0.763016 1.422658\n H -0.198829 -0.749832 1.240217\n H 0.158504 0.244154 -0.181482\n H 2.578563 -0.198656 0.092192\n H 1.719407 -2.027252 2.387718\n H 2.609512 -0.504302 2.563947\n H 3.368517 -1.874647 1.756450\n H 3.199362 -3.184758 -0.099074\n H 3.394789 -1.822965 -1.233801\n H 1.525805 -4.200568 -1.578108\n H 3.088864 -3.989234 -2.377150\n H 0.876696 -2.104010 -2.673675\n H 1.289701 -3.216550 -3.791919"
  },
  {
    "path": "test/qm7/5229.xyz",
    "content": "20\ncharge = 0\n C 0.898108 0.238911 0.026361\n C 2.416295 0.337864 -0.054172\n C 2.826843 1.706167 -0.585005\n O 2.973386 0.138081 1.245819\n C 2.956649 -0.800287 -0.915113\n C 4.463135 -0.829580 -1.099963\n N 4.839365 -2.025457 -1.845143\n H 0.496178 1.015084 0.685422\n H 0.603082 -0.734219 0.424228\n H 0.438929 0.366906 -0.956887\n H 2.382420 2.499626 0.024225\n H 2.488384 1.849143 -1.614224\n H 3.910577 1.826105 -0.555054\n H 2.640187 0.831556 1.822075\n H 2.477820 -0.767891 -1.898265\n H 2.642929 -1.738911 -0.442868\n H 4.945613 -0.746377 -0.116696\n H 4.782387 0.035459 -1.689066\n H 4.619177 -2.853094 -1.303004\n H 5.839047 -2.042496 -2.004390"
  },
  {
    "path": "test/qm7/5230.xyz",
    "content": "16\ncharge = 0\n C 0.862423 0.095095 -0.123268\n C 2.382570 0.123483 -0.029486\n C 2.902981 1.552123 -0.014020\n O 2.812632 -0.578023 1.126518\n C 2.965335 -0.674475 -1.204585\n C 4.417844 -0.650477 -1.261242\n N 5.564939 -0.616327 -1.324986\n H 0.426481 0.612991 0.734753\n H 0.499346 -0.934540 -0.118517\n H 0.505703 0.590899 -1.029365\n H 2.475290 2.096534 0.833065\n H 2.622788 2.087132 -0.924397\n H 3.990320 1.564991 0.077583\n H 2.630322 -0.036012 1.898956\n H 2.577388 -0.282787 -2.148452\n H 2.638556 -1.714086 -1.116236"
  },
  {
    "path": "test/qm7/5231.xyz",
    "content": "16\ncharge = 0\n C 0.770702 -0.404947 0.630376\n C 2.118672 -0.683667 0.007793\n C 2.449536 -2.163998 -0.013565\n O 2.060704 -0.141102 -1.314850\n C 3.289275 0.034415 -1.944736\n C 4.137266 1.042319 -1.288515\n N 4.800461 1.824972 -0.770151\n H 0.744261 -0.769260 1.659147\n H -0.018700 -0.907024 0.065712\n H 0.564602 0.666123 0.634543\n H 2.893074 -0.142146 0.569690\n H 1.691936 -2.713285 -0.577696\n H 2.472992 -2.555969 1.005474\n H 3.426795 -2.365185 -0.457939\n H 3.083245 0.373553 -2.962600\n H 3.870179 -0.894500 -2.018573"
  },
  {
    "path": "test/qm7/5232.xyz",
    "content": "20\ncharge = 0\n C 1.569539 1.055470 -0.294031\n C 2.550614 0.121549 0.401589\n C 2.640748 0.422236 1.886457\n O 1.404704 0.105212 2.505477\n C 2.189625 -1.338415 0.125999\n C 3.111322 -2.370205 0.753350\n N 4.495818 -2.165700 0.346773\n H 1.859503 2.101771 -0.164395\n H 0.562692 0.933828 0.112158\n H 1.527889 0.850874 -1.367119\n H 3.555917 0.301245 0.005013\n H 2.879043 1.487001 2.020019\n H 3.459194 -0.158853 2.330428\n H 1.460853 0.335837 3.434544\n H 2.174488 -1.488290 -0.961487\n H 1.170291 -1.528453 0.475389\n H 2.725787 -3.371816 0.506957\n H 3.064352 -2.284528 1.843212\n H 4.589112 -2.297936 -0.653887\n H 5.102520 -2.844896 0.788264"
  },
  {
    "path": "test/qm7/5233.xyz",
    "content": "18\ncharge = 0\n C 0.987543 0.049869 -0.110424\n C 2.472392 0.069139 0.041644\n C 3.004458 0.106373 1.457020\n O 3.440968 1.388972 1.840390\n C 3.294259 0.107522 -1.009085\n C 4.788589 0.197946 -0.913076\n N 5.206961 1.512361 -0.401161\n H 0.560022 -0.842369 0.359547\n H 0.680224 0.068584 -1.157450\n H 0.545754 0.912876 0.398755\n H 3.810806 -0.635719 1.567210\n H 2.213515 -0.179107 2.155307\n H 4.132746 1.637126 1.195200\n H 2.865268 0.119898 -2.008501\n H 5.229262 -0.031453 -1.891389\n H 5.169660 -0.551721 -0.211575\n H 4.892978 2.244692 -1.027952\n H 6.217766 1.571220 -0.352261"
  },
  {
    "path": "test/qm7/5234.xyz",
    "content": "14\ncharge = 0\n C 0.894289 0.096399 0.104313\n C 2.381128 0.029518 0.071178\n C 3.008103 -0.540130 -1.172125\n O 2.401817 -0.081291 -2.360039\n C 3.119085 0.430957 1.113919\n C 4.539031 0.397418 1.129430\n N 5.691416 0.376900 1.166874\n H 0.530620 0.755329 -0.688747\n H 0.525390 0.465226 1.061017\n H 0.457812 -0.892627 -0.076323\n H 2.968801 -1.637431 -1.105951\n H 4.062208 -0.262325 -1.222615\n H 1.636607 -0.625294 -2.557017\n H 2.646934 0.799099 2.018755"
  },
  {
    "path": "test/qm7/5235.xyz",
    "content": "16\ncharge = 0\n C 1.078979 0.266306 -0.226828\n C 2.469829 -0.238332 0.126089\n C 2.608074 -0.538809 1.615454\n O 1.732073 -1.554529 2.058790\n C 2.806844 -1.479322 -0.712587\n C 4.202436 -1.870426 -0.601751\n N 5.312422 -2.154648 -0.504661\n H 0.815795 1.139585 0.375761\n H 0.321957 -0.505419 -0.059134\n H 1.016472 0.558386 -1.277370\n H 3.200337 0.544022 -0.109416\n H 2.461320 0.386795 2.186849\n H 3.618248 -0.897344 1.827985\n H 0.848753 -1.187959 2.139695\n H 2.587091 -1.298788 -1.768689\n H 2.184270 -2.317429 -0.384797"
  },
  {
    "path": "test/qm7/5236.xyz",
    "content": "16\ncharge = 0\n C 1.256555 0.245710 -0.008414\n C 2.741694 0.039477 0.196791\n C 3.298622 -1.167707 -0.532508\n O 2.578924 -1.879505 -1.211281\n C 4.727755 -1.404666 -0.362422\n C 5.303254 -2.457494 -0.977169\n N 6.598436 -2.821567 -0.929568\n H 0.907127 1.125408 0.536393\n H 0.691468 -0.621737 0.335902\n H 1.024100 0.378641 -1.066068\n H 2.982791 -0.076530 1.260846\n H 3.313072 0.916823 -0.131223\n H 5.305506 -0.726865 0.258404\n H 4.661059 -3.092007 -1.582394\n H 7.267817 -2.297200 -0.396538\n H 6.924931 -3.626880 -1.426841"
  },
  {
    "path": "test/qm7/5237.xyz",
    "content": "14\ncharge = 0\n C 1.548019 -1.106749 -0.574394\n C 2.470215 0.031485 -0.195782\n C 1.757588 1.210581 0.396361\n O 0.565440 1.280712 0.522072\n C 2.606079 2.388875 0.904746\n C 3.980334 2.432922 0.444915\n N 5.066511 2.457323 0.069159\n H 2.117260 -1.931879 -1.004936\n H 0.805808 -0.781644 -1.304572\n H 1.005760 -1.478804 0.296131\n H 3.041893 0.397586 -1.058150\n H 3.240646 -0.283949 0.519730\n H 2.597150 2.334797 1.998694\n H 2.089709 3.312033 0.632937"
  },
  {
    "path": "test/qm7/5238.xyz",
    "content": "20\ncharge = 0\n C 0.981520 -0.054218 -0.114074\n C 2.479214 -0.212870 0.080208\n C 3.066987 0.877650 0.972152\n O 2.496529 0.849080 2.264793\n C 4.595193 0.847035 1.034654\n C 5.197202 -0.428620 1.604802\n N 4.757088 -0.646958 2.984343\n H 0.566023 -0.869965 -0.710211\n H 0.749233 0.884391 -0.625773\n H 0.473515 -0.039924 0.851697\n H 2.989405 -0.195275 -0.890612\n H 2.686638 -1.191398 0.527706\n H 2.777979 1.845870 0.542672\n H 2.994975 0.173919 2.757891\n H 4.926155 1.700671 1.637963\n H 4.998577 1.001507 0.028355\n H 6.291489 -0.384599 1.508932\n H 4.869544 -1.288675 1.014736\n H 5.180665 0.035767 3.602355\n H 5.034769 -1.561888 3.315411"
  },
  {
    "path": "test/qm7/5239.xyz",
    "content": "20\ncharge = 0\n C 0.770819 0.530618 0.615173\n C 2.146253 0.934694 0.113597\n C 3.009758 -0.247743 -0.293435\n O 2.430021 -0.962431 -1.372449\n C 4.457015 0.155379 -0.604810\n C 5.258831 -1.011665 -1.164352\n N 5.045216 0.749474 0.591492\n H 0.161339 1.407072 0.846496\n H 0.848953 -0.067545 1.527428\n H 0.236581 -0.068238 -0.125331\n H 2.685159 1.506881 0.871469\n H 2.049481 1.598731 -0.757728\n H 3.036756 -0.972225 0.532745\n H 2.220610 -0.328529 -2.065277\n H 4.415852 0.950596 -1.362868\n H 5.317194 -1.819647 -0.427428\n H 6.278843 -0.695209 -1.398280\n H 4.804920 -1.420607 -2.067750\n H 5.954423 1.140060 0.376456\n H 5.203366 0.027533 1.287451"
  },
  {
    "path": "test/qm7/5240.xyz",
    "content": "16\ncharge = 0\n C 1.670696 0.802498 0.349945\n C 3.085200 0.401854 -0.029730\n C 3.173726 -1.020311 -0.561622\n O 2.379639 -1.222903 -1.706148\n C 4.624183 -1.459800 -0.826322\n C 5.237906 -0.664198 -1.877008\n N 5.671273 -0.017230 -2.723464\n H 1.636082 1.838882 0.690984\n H 1.285799 0.172678 1.156601\n H 0.994129 0.700815 -0.499943\n H 3.747658 0.492173 0.838197\n H 3.483155 1.085850 -0.789568\n H 2.770015 -1.709103 0.187715\n H 2.664753 -0.606244 -2.389955\n H 4.631334 -2.506951 -1.138924\n H 5.225162 -1.374409 0.083341"
  },
  {
    "path": "test/qm7/5241.xyz",
    "content": "16\ncharge = 0\n C 2.939751 2.119465 0.621828\n C 2.476360 0.711951 0.293881\n C 2.883409 -0.316760 1.339359\n O 2.345567 -1.556130 0.978298\n C 2.510574 -2.558797 1.954993\n C 4.353665 -0.390833 1.465728\n N 5.497516 -0.455786 1.561524\n H 2.607059 2.818157 -0.147393\n H 4.028948 2.180905 0.678084\n H 2.533725 2.461822 1.577549\n H 2.870203 0.386481 -0.672310\n H 1.386320 0.666742 0.227861\n H 2.501337 -0.005827 2.325914\n H 2.023282 -3.454596 1.572690\n H 2.039013 -2.269536 2.903200\n H 3.569800 -2.775586 2.135525"
  },
  {
    "path": "test/qm7/5242.xyz",
    "content": "16\ncharge = 0\n C 2.450098 1.570862 -1.980330\n C 3.135957 1.118147 -0.702387\n C 4.068100 -0.043562 -0.945471\n O 4.665006 -0.413936 0.285037\n C 5.526824 -1.501473 0.182896\n C 6.741829 -1.208094 -0.593855\n N 7.686493 -0.975245 -1.205572\n H 1.782922 2.412816 -1.788096\n H 1.850904 0.768066 -2.418587\n H 3.177251 1.890164 -2.731605\n H 2.393567 0.822865 0.045035\n H 3.711135 1.940632 -0.267443\n H 4.845931 0.233008 -1.671151\n H 3.516988 -0.902153 -1.359453\n H 5.036977 -2.372758 -0.276365\n H 5.827038 -1.779048 1.195846"
  },
  {
    "path": "test/qm7/5243.xyz",
    "content": "18\ncharge = 0\n C 0.816297 0.266787 0.137489\n C 2.320731 0.110751 0.214118\n C 2.979017 -0.130095 -1.120276\n O 2.354216 -0.412299 -2.113386\n C 4.482455 0.023059 -1.164548\n N 5.046842 -0.618425 -2.312571\n C 6.337937 -0.108973 -2.703280\n H 0.388705 0.390732 1.133981\n H 0.360317 -0.606432 -0.329942\n H 0.542268 1.136103 -0.463118\n H 2.594138 -0.742179 0.849334\n H 2.798451 0.978590 0.683544\n H 4.917724 -0.364263 -0.234077\n H 4.660473 1.119368 -1.138655\n H 4.373285 -0.578790 -3.067901\n H 7.078693 -0.330550 -1.928962\n H 6.355582 0.981338 -2.874380\n H 6.666147 -0.603931 -3.618979"
  },
  {
    "path": "test/qm7/5244.xyz",
    "content": "20\ncharge = 0\n C 0.870171 -0.019574 -0.628370\n C 2.328254 -0.364179 -0.381713\n C 3.094813 0.778576 0.276731\n O 2.544785 1.113741 1.532845\n C 4.580820 0.482673 0.446554\n N 4.775250 -0.515045 1.483335\n C 6.141415 -0.613533 1.953105\n H 0.326601 -0.863838 -1.058271\n H 0.779000 0.822744 -1.320231\n H 0.382360 0.263338 0.305923\n H 2.820605 -0.621777 -1.327161\n H 2.387143 -1.251384 0.260665\n H 2.995311 1.667910 -0.357976\n H 3.014989 0.546686 2.162269\n H 5.075271 1.399773 0.781517\n H 5.030924 0.204107 -0.520232\n H 4.463618 -1.419369 1.152594\n H 6.430660 0.326897 2.428862\n H 6.871949 -0.823335 1.156151\n H 6.217863 -1.402510 2.703810"
  },
  {
    "path": "test/qm7/5245.xyz",
    "content": "15\ncharge = 0\n C 0.034186 -0.049344 0.587701\n C 1.436079 -0.026119 0.085688\n C 2.458991 0.407887 0.805727\n O 3.733216 0.353477 0.302885\n C 4.703881 1.051127 0.928104\n N 4.489942 1.853926 1.872943\n N 5.579411 2.435365 2.487907\n H -0.626066 0.546548 -0.050244\n H -0.032541 0.345544 1.603463\n H -0.368618 -1.067203 0.595200\n H 1.628878 -0.388768 -0.920406\n H 2.377398 0.805871 1.810203\n H 5.681193 0.817801 0.501626\n H 5.295281 3.330817 2.856922\n H 6.374380 2.561561 1.866183"
  },
  {
    "path": "test/qm7/5246.xyz",
    "content": "15\ncharge = 0\n C 0.624879 -0.107787 1.546092\n C 1.911562 0.277795 0.900581\n C 2.809539 1.099541 1.434214\n O 1.993828 -0.359514 -0.314019\n C 2.998617 -0.263271 -1.204007\n N 4.037050 0.439530 -1.086255\n N 4.981169 0.336099 -2.085368\n H 0.523566 0.378085 2.515121\n H 0.575113 -1.191031 1.686129\n H -0.221878 0.178246 0.916187\n H 2.590955 1.517446 2.408274\n H 3.732160 1.356259 0.943013\n H 2.783457 -0.902972 -2.063787\n H 5.492624 1.204488 -2.134862\n H 4.587578 0.116964 -2.997224"
  },
  {
    "path": "test/qm7/5247.xyz",
    "content": "15\ncharge = 0\n C 1.037156 0.044141 0.059415\n C 2.535763 0.053485 0.043265\n C 3.211659 -1.144726 -0.366375\n O 2.674707 -2.201670 -0.642133\n C 3.239119 1.184133 0.372602\n N 2.620991 2.392272 0.537350\n N 4.594382 1.250379 0.597919\n H 0.698073 -0.985510 -0.057980\n H 0.597756 0.622838 -0.761703\n H 0.627741 0.427729 1.000532\n H 4.320090 -1.077848 -0.454892\n H 1.616364 2.386528 0.503147\n H 3.015387 3.009134 1.229006\n H 5.105636 0.398490 0.442266\n H 5.050377 2.064015 0.213291"
  },
  {
    "path": "test/qm7/5248.xyz",
    "content": "15\ncharge = 0\n C 1.015457 -0.012196 0.073403\n C 2.532481 -0.099130 0.120048\n C 3.185991 1.263637 0.223281\n O 2.585010 2.297251 0.315687\n C 3.064474 -0.972467 1.248498\n N 2.800160 -0.482039 2.495535\n N 3.746671 -2.037791 1.114000\n H 0.696897 0.551841 -0.804173\n H 0.612490 0.509788 0.942874\n H 0.575141 -1.009375 0.029459\n H 2.909640 -0.544953 -0.807794\n H 4.295880 1.244799 0.211994\n H 2.051650 0.174939 2.621942\n H 3.003100 -1.094738 3.267582\n H 3.907268 -2.245064 0.134353"
  },
  {
    "path": "test/qm7/5249.xyz",
    "content": "17\ncharge = 0\n C 1.022069 -0.122419 0.033385\n C 2.543722 -0.010847 0.112591\n C 2.970217 0.805477 1.319464\n O 3.114331 -1.319414 0.164915\n C 3.062909 0.562755 -1.176263\n N 3.465483 1.757637 -1.268218\n N 3.817245 2.235225 -2.491591\n H 0.630776 -0.612648 0.931092\n H 0.727053 -0.713972 -0.835887\n H 0.562569 0.865037 -0.042178\n H 2.570205 0.353560 2.232156\n H 2.604279 1.830102 1.250122\n H 4.057972 0.834007 1.387712\n H 2.746959 -1.768949 0.931216\n H 3.041724 -0.118744 -2.036758\n H 4.487156 2.982123 -2.398650\n H 4.120730 1.529181 -3.156898"
  },
  {
    "path": "test/qm7/5250.xyz",
    "content": "17\ncharge = 0\n C 0.826426 0.148884 0.086444\n C 2.348688 0.132967 0.073640\n C 2.923678 0.795593 1.321230\n O 2.706355 -1.236828 0.059417\n C 2.864290 0.810972 -1.206837\n N 2.787141 2.180950 -1.221650\n N 3.366814 0.193927 -2.196256\n H 0.464448 -0.353842 0.985174\n H 0.441612 -0.378648 -0.787539\n H 0.433933 1.167314 0.078303\n H 2.588713 0.246514 2.203576\n H 2.609182 1.835003 1.423435\n H 4.016985 0.787685 1.294394\n H 3.656315 -1.300923 0.199526\n H 2.095657 2.630091 -0.648605\n H 2.929177 2.594910 -2.129070\n H 3.364476 -0.804460 -2.004573"
  },
  {
    "path": "test/qm7/5251.xyz",
    "content": "17\ncharge = 0\n C 0.881439 -0.454167 -0.140773\n C 2.356540 -0.433950 -0.483427\n C 2.673501 -1.170661 -1.763786\n O 2.802870 0.917916 -0.683107\n C 3.069950 1.652459 0.402788\n N 2.971137 1.231398 1.587403\n N 3.229219 2.133205 2.608476\n H 0.546346 -1.483848 0.004979\n H 0.296721 -0.014453 -0.952797\n H 0.689957 0.100949 0.777400\n H 2.929653 -0.852638 0.349598\n H 2.136626 -0.726092 -2.605339\n H 2.372147 -2.216736 -1.678505\n H 3.742716 -1.135130 -1.979408\n H 3.384681 2.662566 0.126324\n H 3.541171 1.610429 3.413824\n H 3.942635 2.815663 2.363350"
  },
  {
    "path": "test/qm7/5252.xyz",
    "content": "17\ncharge = 0\n C 0.940307 0.522311 -0.500165\n C 2.319646 0.380947 0.112908\n C 2.920626 1.711645 0.505178\n O 2.257524 -0.397180 1.308322\n C 2.195953 -1.747138 1.212595\n N 2.021394 -2.272412 2.464346\n N 2.253558 -2.490096 0.185587\n H 0.995855 1.097339 -1.427299\n H 0.275533 1.045851 0.190876\n H 0.502705 -0.451391 -0.725905\n H 2.995937 -0.118104 -0.592192\n H 2.285029 2.215282 1.237052\n H 3.012602 2.355356 -0.371779\n H 3.911347 1.576157 0.941697\n H 2.338505 -1.707051 3.232461\n H 2.209903 -3.257651 2.527245\n H 2.319395 -1.966162 -0.677048"
  },
  {
    "path": "test/qm7/5254.xyz",
    "content": "17\ncharge = 0\n C 1.447355 0.421044 -0.230787\n C 2.696796 -0.389415 0.111603\n C 3.038200 -0.303309 1.590746\n O 1.914636 -0.671643 2.370428\n C 2.566198 -1.819881 -0.387464\n N 3.046565 -2.006746 -1.662833\n N 2.089738 -2.808923 0.253472\n H 1.574761 1.466802 0.060360\n H 0.578998 0.024458 0.295227\n H 1.240120 0.391398 -1.302755\n H 3.554033 0.056497 -0.407985\n H 3.335062 0.730262 1.817258\n H 3.892460 -0.958144 1.803606\n H 2.172564 -0.679767 3.294569\n H 3.101128 -1.210728 -2.273441\n H 2.765217 -2.870846 -2.097770\n H 1.808387 -2.518248 1.184786"
  },
  {
    "path": "test/qm7/5255.xyz",
    "content": "15\ncharge = 0\n C 1.351972 -0.181791 -0.129651\n C 2.848408 -0.259338 0.090325\n C 3.444865 1.042190 0.552327\n O 2.780982 2.035633 0.724049\n C 4.948334 1.094366 0.809715\n N 5.350493 2.314253 1.217237\n N 5.756437 0.116699 0.665607\n H 0.964433 -1.145781 -0.463073\n H 1.105296 0.568352 -0.882217\n H 0.835274 0.098819 0.789152\n H 3.367795 -0.560742 -0.827228\n H 3.099718 -1.026888 0.832093\n H 4.666156 3.042593 1.311356\n H 6.319196 2.476242 1.419176\n H 5.270041 -0.715896 0.353233"
  },
  {
    "path": "test/qm7/5256.xyz",
    "content": "17\ncharge = 0\n C 3.119373 1.583353 0.537546\n C 2.905461 0.192654 -0.035378\n C 3.266006 -0.944707 0.920421\n O 2.818359 -2.164030 0.395372\n C 4.734569 -0.997756 1.221182\n N 5.370757 -2.064769 0.980505\n N 6.715064 -2.116900 1.173864\n H 2.761801 2.347673 -0.155352\n H 4.173953 1.794361 0.732315\n H 2.575300 1.713425 1.477853\n H 3.474488 0.058997 -0.960797\n H 1.851914 0.054086 -0.293802\n H 2.744271 -0.751103 1.874535\n H 3.593888 -2.743296 0.364201\n H 5.217545 -0.109493 1.641056\n H 7.010100 -3.064507 1.348704\n H 7.070682 -1.473077 1.874084"
  },
  {
    "path": "test/qm7/5257.xyz",
    "content": "17\ncharge = 0\n C 1.146786 -0.227461 0.223740\n C 2.662214 -0.242442 0.322668\n C 3.290210 1.130308 0.097589\n O 2.848578 2.065543 1.051524\n C 4.814923 1.066990 0.049346\n N 5.322116 0.211413 -0.898420\n N 5.595130 1.699991 0.824108\n H 0.732076 -1.216640 0.428403\n H 0.822762 0.069438 -0.777569\n H 0.707106 0.476843 0.932049\n H 3.082241 -0.954002 -0.392338\n H 2.979738 -0.599556 1.311334\n H 2.945749 1.524807 -0.867788\n H 2.901511 1.654414 1.920205\n H 4.772016 0.046222 -1.724043\n H 6.310291 0.319928 -1.063929\n H 5.046855 2.273724 1.459621"
  },
  {
    "path": "test/qm7/5258.xyz",
    "content": "17\ncharge = 0\n C 0.926565 1.167290 -0.911581\n C 1.530156 0.948514 0.473154\n C 2.775738 1.740330 0.700287\n O 2.711551 3.105084 0.756566\n C 1.583282 3.699502 1.361300\n N 3.905104 1.165732 0.739009\n N 5.012096 1.939500 0.976366\n H 0.012054 0.582337 -1.031693\n H 1.631321 0.860745 -1.687207\n H 0.678358 2.216492 -1.087418\n H 1.805343 -0.098266 0.603858\n H 0.786002 1.178617 1.243909\n H 1.761128 4.774274 1.351843\n H 1.467214 3.368272 2.397962\n H 0.661318 3.490538 0.810761\n H 5.822260 1.487222 0.583538\n H 4.922690 2.899108 0.662228"
  },
  {
    "path": "test/qm7/5259.xyz",
    "content": "17\ncharge = 0\n C 0.381417 0.146432 0.641571\n C 1.754286 0.150132 -0.009292\n C 2.856665 0.255976 1.015673\n O 4.102891 0.254440 0.328445\n C 5.200070 0.327854 1.091457\n N 5.169366 0.405383 2.349686\n N 6.380374 0.395937 3.021618\n H -0.408271 0.069182 -0.108060\n H 0.207921 1.063279 1.211611\n H 0.268659 -0.696238 1.329112\n H 1.839020 0.986421 -0.709934\n H 1.899087 -0.764040 -0.592941\n H 2.833737 -0.580958 1.722206\n H 2.771097 1.175368 1.605900\n H 6.108955 0.304313 0.484801\n H 6.257873 0.889313 3.893753\n H 7.131553 0.835116 2.494995"
  },
  {
    "path": "test/qm7/5260.xyz",
    "content": "17\ncharge = 0\n C 0.492287 -0.259740 -0.420540\n C 1.705877 0.386971 0.224977\n C 2.836432 -0.598739 0.402663\n O 3.924396 0.075174 1.006404\n C 5.046492 -0.647572 1.251363\n N 5.974961 0.156002 1.828025\n N 5.272937 -1.873842 1.012941\n H -0.316959 0.462110 -0.543418\n H 0.109648 -1.084846 0.186334\n H 0.731777 -0.659096 -1.409818\n H 1.441639 0.799872 1.203004\n H 2.060403 1.223385 -0.384589\n H 3.144728 -1.007493 -0.568039\n H 2.519015 -1.435750 1.037518\n H 5.772678 1.119211 2.006606\n H 6.862187 -0.238888 2.069330\n H 4.485702 -2.339751 0.581539"
  },
  {
    "path": "test/qm7/5261.xyz",
    "content": "14\ncharge = 0\n C 0.138536 -0.384845 0.088810\n C 1.609800 -0.266703 -0.104849\n C 2.366644 0.585139 0.568162\n O 3.720329 0.631506 0.331869\n C 4.472853 1.505285 1.013527\n N 4.005521 2.306211 1.872201\n O 5.022419 3.088090 2.413214\n H -0.400524 -0.182745 -0.842008\n H -0.223190 0.313248 0.846218\n H -0.139393 -1.396279 0.401240\n H 2.086663 -0.913528 -0.836451\n H 2.001078 1.275226 1.317934\n H 5.524190 1.446534 0.744319\n H 4.550164 3.644160 3.037533"
  },
  {
    "path": "test/qm7/5262.xyz",
    "content": "14\ncharge = 0\n C 0.752928 0.771719 0.686820\n C 2.187703 0.760974 0.287645\n C 3.079668 1.686307 0.621727\n O 2.415973 -0.362129 -0.476605\n C 3.576668 -0.734101 -1.025549\n N 4.673793 -0.110323 -0.936142\n O 5.661348 -0.800014 -1.636331\n H 0.533313 1.647839 1.294475\n H 0.506580 -0.126939 1.258683\n H 0.108751 0.782696 -0.196500\n H 2.741711 2.513770 1.231659\n H 4.110450 1.644845 0.313735\n H 3.473143 -1.665474 -1.578239\n H 6.436570 -0.249359 -1.502178"
  },
  {
    "path": "test/qm7/5263.xyz",
    "content": "14\ncharge = 0\n C 1.025109 0.129602 0.002358\n C 2.529101 -0.042071 0.249291\n C 2.868031 0.532829 1.604033\n O 3.366451 -0.072090 2.510588\n C 2.964529 -1.460693 0.116917\n N 3.692227 -1.790823 -0.863277\n O 3.983188 -3.140444 -0.861368\n H 0.719529 1.167376 0.157872\n H 0.443454 -0.500079 0.679738\n H 0.777954 -0.149503 -1.022214\n H 3.072451 0.557358 -0.491740\n H 2.593030 1.605353 1.718856\n H 2.642120 -2.194258 0.856780\n H 4.547137 -3.243466 -1.632934"
  },
  {
    "path": "test/qm7/5264.xyz",
    "content": "14\ncharge = 0\n C 1.209624 0.157567 -0.161390\n C 2.655719 0.141175 0.289459\n C 3.058008 1.434506 0.959907\n O 4.153253 1.669989 1.398998\n C 2.968027 -1.093489 1.155467\n N 4.229529 -1.145090 1.632699\n O 2.140193 -1.958713 1.332158\n H 1.020770 1.012749 -0.814682\n H 0.535349 0.217079 0.694914\n H 0.965045 -0.755270 -0.701528\n H 3.324619 0.056596 -0.578356\n H 2.256068 2.199668 1.020259\n H 4.791235 -0.306806 1.631199\n H 4.448864 -1.886981 2.275786"
  },
  {
    "path": "test/qm7/5265.xyz",
    "content": "16\ncharge = 0\n C 0.973800 0.092569 0.032057\n C 2.500291 0.119915 -0.028868\n C 2.987261 0.857574 -1.263863\n O 3.016717 0.725686 1.154453\n C 3.009907 -1.292299 0.039569\n N 3.451433 -1.879284 -0.986846\n O 3.821735 -3.184091 -0.717229\n H 0.583036 1.114526 0.066943\n H 0.635693 -0.434530 0.926394\n H 0.556046 -0.401833 -0.847033\n H 2.589394 1.876720 -1.264093\n H 2.659677 0.359388 -2.176719\n H 4.076400 0.904196 -1.269501\n H 2.673877 1.622799 1.199262\n H 2.958792 -1.792829 1.008248\n H 4.151632 -3.495686 -1.564475"
  },
  {
    "path": "test/qm7/5266.xyz",
    "content": "16\ncharge = 0\n C 0.910191 -0.092982 -0.272363\n C 2.429908 0.051017 -0.246434\n C 3.065138 -0.528051 -1.508214\n O 2.754477 1.412743 -0.159852\n C 3.011376 -0.625995 1.005841\n N 2.821437 -1.952124 1.141665\n O 3.617120 0.036508 1.828733\n H 0.519859 0.487651 -1.110202\n H 0.475571 0.301459 0.647755\n H 0.589172 -1.130052 -0.396966\n H 2.714183 0.044454 -2.368758\n H 2.803020 -1.577040 -1.666378\n H 4.151964 -0.440571 -1.460710\n H 3.249923 1.501457 0.672668\n H 2.321997 -2.492996 0.461491\n H 3.194875 -2.410789 1.954435"
  },
  {
    "path": "test/qm7/5267.xyz",
    "content": "16\ncharge = 0\n C 0.957193 -0.082830 0.242159\n C 2.455224 -0.296757 0.195265\n C 2.849554 -1.745389 0.358841\n O 2.975636 0.112104 -1.085188\n C 3.193674 1.407802 -1.287693\n N 2.964102 2.302854 -0.421001\n O 3.321032 3.559204 -0.917728\n H 0.567470 -0.396558 1.213303\n H 0.464264 -0.674675 -0.533094\n H 0.709372 0.968829 0.098808\n H 2.939164 0.319458 0.959146\n H 2.405770 -2.355262 -0.431713\n H 2.497751 -2.121739 1.321517\n H 3.933764 -1.861253 0.317441\n H 3.598009 1.622860 -2.275200\n H 3.088822 4.143063 -0.192062"
  },
  {
    "path": "test/qm7/5268.xyz",
    "content": "16\ncharge = 0\n C 0.886814 0.022974 0.391578\n C 2.392281 -0.014178 0.243089\n C 3.091126 -0.642238 1.425820\n O 2.748563 -0.808599 -0.904665\n C 2.723309 -0.183565 -2.095518\n N 3.002115 -1.064069 -3.090435\n O 2.472271 0.984917 -2.262744\n H 0.611420 0.620187 1.263941\n H 0.489834 -0.986374 0.526593\n H 0.425492 0.473072 -0.488151\n H 2.766452 0.997483 0.069122\n H 2.746839 -1.667954 1.579168\n H 2.877417 -0.070661 2.331231\n H 4.172055 -0.658664 1.276291\n H 3.364807 -1.971432 -2.862964\n H 3.175082 -0.681400 -4.001067"
  },
  {
    "path": "test/qm7/5269.xyz",
    "content": "16\ncharge = 0\n C 0.923214 -0.026700 -0.127054\n C 2.365988 -0.062418 0.371001\n C 2.707375 1.208579 1.139756\n O 4.055718 1.293740 1.521501\n C 2.603619 -1.309118 1.162282\n N 3.103273 -1.268938 2.324299\n O 3.230530 -2.526823 2.885089\n H 0.764924 0.835304 -0.778865\n H 0.222966 0.046892 0.709238\n H 0.672964 -0.925763 -0.694630\n H 3.030853 -0.112373 -0.503002\n H 2.039317 1.288325 2.009956\n H 2.508932 2.070153 0.496545\n H 4.201905 0.563863 2.135493\n H 2.334876 -2.271824 0.719441\n H 3.607256 -2.347490 3.751050"
  },
  {
    "path": "test/qm7/5270.xyz",
    "content": "16\ncharge = 0\n C 1.017623 0.242648 0.072441\n C 2.367460 -0.454004 0.225308\n C 2.803129 -0.472797 1.686048\n O 4.046625 -1.089623 1.883051\n C 2.328107 -1.874659 -0.319493\n N 2.112270 -1.990170 -1.649002\n O 2.477578 -2.855459 0.389166\n H 1.061536 1.246764 0.500618\n H 0.233752 -0.311464 0.594735\n H 0.714073 0.342811 -0.971333\n H 3.126323 0.093167 -0.347960\n H 2.018571 -0.956587 2.284298\n H 2.897463 0.558161 2.037957\n H 3.908435 -2.017926 1.654752\n H 2.026045 -1.189753 -2.246995\n H 2.100800 -2.909619 -2.055492"
  },
  {
    "path": "test/qm7/5271.xyz",
    "content": "14\ncharge = 0\n C 0.997239 -0.362927 0.368921\n C 2.359925 0.153031 -0.042683\n C 2.288188 1.317182 -0.994882\n O 1.244169 1.786434 -1.386806\n C 3.555136 1.920859 -1.478405\n N 4.667321 1.451533 -1.085738\n O 5.732056 2.116213 -1.620663\n H 1.099022 -1.203999 1.057138\n H 0.423874 -0.694999 -0.497886\n H 0.413780 0.416257 0.861694\n H 2.962826 -0.628037 -0.518604\n H 2.952890 0.468394 0.822751\n H 3.481259 2.762325 -2.167036\n H 6.495205 1.665043 -1.245601"
  },
  {
    "path": "test/qm7/5272.xyz",
    "content": "14\ncharge = 0\n C 1.030377 -0.590014 0.367375\n C 2.328994 0.021729 -0.110641\n C 2.154674 1.003686 -1.223043\n O 1.093982 1.301667 -1.714525\n C 3.450923 1.658240 -1.748653\n N 3.217320 2.526775 -2.744207\n O 4.535504 1.385030 -1.280435\n H 1.215377 -1.297104 1.177476\n H 0.523632 -1.119677 -0.441101\n H 0.344497 0.176799 0.731426\n H 3.044643 -0.732744 -0.457936\n H 2.869025 0.538284 0.691567\n H 2.268913 2.670762 -3.048286\n H 3.981718 3.018868 -3.171007"
  },
  {
    "path": "test/qm7/5273.xyz",
    "content": "16\ncharge = 0\n C 2.950592 -1.556784 0.102300\n C 2.678019 -0.063031 0.064525\n C 3.125229 0.627059 -1.223194\n O 2.617153 1.933541 -1.252297\n C 4.611983 0.605886 -1.391961\n N 5.216049 1.702238 -1.560946\n O 6.578584 1.553563 -1.710329\n H 2.527032 -2.003495 1.003854\n H 4.019380 -1.784583 0.102446\n H 2.502291 -2.064681 -0.756607\n H 3.152343 0.443873 0.910550\n H 1.604190 0.123729 0.151641\n H 2.704796 0.054341 -2.068997\n H 3.355871 2.519987 -1.461828\n H 5.148423 -0.342597 -1.380829\n H 6.889766 2.455654 -1.827430"
  },
  {
    "path": "test/qm7/5274.xyz",
    "content": "16\ncharge = 0\n C 1.189451 0.254297 0.180261\n C 2.694788 0.209087 -0.012760\n C 3.125515 -0.701911 -1.148552\n O 2.671816 -0.256001 -2.415870\n C 4.637702 -0.940314 -1.114262\n N 5.254976 -0.808066 -2.306464\n O 5.206180 -1.237615 -0.083695\n H 0.918870 0.948024 0.978747\n H 0.803000 -0.731894 0.450694\n H 0.673340 0.571345 -0.728844\n H 3.196132 -0.137424 0.892966\n H 3.087243 1.216418 -0.210488\n H 2.672911 -1.690270 -1.003919\n H 2.701124 0.705514 -2.419238\n H 4.700218 -0.676135 -3.134034\n H 6.228433 -1.048056 -2.373841"
  },
  {
    "path": "test/qm7/5275.xyz",
    "content": "16\ncharge = 0\n C 1.805700 -0.157272 1.307927\n C 2.511181 -0.262925 -0.037666\n C 3.434767 0.881847 -0.305296\n O 2.784506 2.052298 -0.414721\n C 3.398600 3.282422 -0.044743\n N 4.674659 0.623713 -0.434821\n O 5.458394 1.727077 -0.776676\n H 1.119690 -0.995165 1.447890\n H 1.228074 0.766173 1.376401\n H 2.526319 -0.171818 2.128955\n H 1.767955 -0.282916 -0.842533\n H 3.093648 -1.181893 -0.105398\n H 2.574354 3.970624 0.142460\n H 4.034955 3.666826 -0.839845\n H 3.990490 3.164679 0.864012\n H 6.335698 1.340042 -0.822745"
  },
  {
    "path": "test/qm7/5276.xyz",
    "content": "16\ncharge = 0\n C 0.404711 1.424967 0.139952\n C 1.415154 0.298626 0.004088\n C 2.739108 0.798957 -0.517547\n O 3.626731 -0.313645 -0.615310\n C 4.853478 -0.059129 -1.062782\n N 5.237387 1.102143 -1.391302\n O 6.564574 1.071561 -1.822499\n H -0.548987 1.052260 0.517857\n H 0.213228 1.907502 -0.822348\n H 0.756301 2.195149 0.831856\n H 1.035205 -0.471858 -0.673561\n H 1.575445 -0.185703 0.972049\n H 3.179171 1.549749 0.147832\n H 2.636679 1.262194 -1.504961\n H 5.484659 -0.943720 -1.116336\n H 6.734058 1.991439 -2.038477"
  },
  {
    "path": "test/qm7/5278.xyz",
    "content": "14\ncharge = 0\n C 0.702013 -0.087982 -0.224838\n C 2.021208 -0.220437 -0.263276\n C 2.786017 -0.594952 0.951951\n O 2.292170 -0.728509 2.047692\n N 4.152020 -0.712318 0.730624\n C 4.948773 -1.690128 1.406461\n C 4.747781 -1.755610 -0.070103\n H 0.131150 0.183943 -1.104498\n H 0.168672 -0.248595 0.705938\n H 2.583727 -0.061362 -1.177335\n H 4.418672 -2.405475 2.027056\n H 5.896690 -1.339901 1.799924\n H 4.093300 -2.535327 -0.448509\n H 5.543206 -1.448249 -0.740795"
  },
  {
    "path": "test/qm7/5279.xyz",
    "content": "16\ncharge = 0\n C 0.841492 0.040602 -0.300050\n C 2.322319 -0.090034 0.031775\n C 3.106834 0.753150 -0.948025\n O 3.586989 0.335447 -1.964291\n N 2.578429 0.400403 1.371112\n C 2.359821 -0.546269 2.444175\n C 3.732036 -0.160371 2.048954\n H 0.639186 -0.332589 -1.305064\n H 0.525477 1.084368 -0.237282\n H 0.247697 -0.535472 0.412771\n H 2.640810 -1.136471 -0.102446\n H 3.185806 1.824810 -0.662579\n H 2.032126 -1.548004 2.176156\n H 1.915059 -0.143998 3.347520\n H 4.321066 -0.902330 1.515541\n H 4.303561 0.531768 2.656712"
  },
  {
    "path": "test/qm7/5280.xyz",
    "content": "18\ncharge = 0\n C 0.452220 0.500564 0.516416\n C 1.776820 -0.076055 0.054657\n C 2.913923 0.865382 0.420415\n O 4.185399 0.394321 0.038689\n N 2.003253 -1.365136 0.693441\n C 1.262389 -2.481584 0.144027\n C 2.715470 -2.362293 -0.088392\n H 0.277505 1.480473 0.066296\n H 0.443857 0.611236 1.603414\n H -0.378632 -0.150611 0.237922\n H 1.763570 -0.191129 -1.044113\n H 2.873315 1.058616 1.501550\n H 2.771348 1.818509 -0.095085\n H 4.371553 -0.387768 0.564736\n H 0.612003 -2.284161 -0.705173\n H 0.875000 -3.195505 0.862373\n H 3.039634 -2.081626 -1.086605\n H 3.408283 -2.990334 0.462323"
  },
  {
    "path": "test/qm7/5281.xyz",
    "content": "16\ncharge = 0\n C 1.133964 0.879703 0.091732\n C 2.560816 0.374421 0.046522\n C 2.765393 -0.736359 -0.956154\n O 1.895627 -1.154620 -1.680903\n N 4.033199 -1.305308 -0.922955\n C 4.696121 -1.767404 -2.105835\n C 5.243048 -0.626989 -1.317458\n H 1.033826 1.682438 0.824806\n H 0.445258 0.077927 0.361404\n H 0.821412 1.259400 -0.881891\n H 2.887749 0.002276 1.022744\n H 3.256919 1.184221 -0.201753\n H 4.215623 -1.546563 -3.053545\n H 5.166061 -2.742130 -2.035701\n H 5.148839 0.364487 -1.751559\n H 6.104655 -0.769311 -0.673654"
  },
  {
    "path": "test/qm7/5282.xyz",
    "content": "18\ncharge = 0\n C 1.079209 0.089613 -0.290919\n C 2.577156 0.135545 -0.004002\n C 2.893262 1.574941 0.348168\n O 3.254562 2.405386 -0.437176\n N 2.974875 -0.713430 1.102858\n C 2.517744 -2.080732 0.995735\n C 4.410337 -0.672013 1.288050\n H 0.829266 0.834140 -1.048437\n H 0.504440 0.302119 0.614328\n H 0.777396 -0.886509 -0.671798\n H 3.125152 -0.104501 -0.933171\n H 2.713099 1.822207 1.418369\n H 1.429281 -2.132210 1.006397\n H 2.881629 -2.643439 1.857807\n H 2.882536 -2.588187 0.084572\n H 4.751185 0.357933 1.421227\n H 4.962702 -1.099806 0.432688\n H 4.683159 -1.231049 2.185205"
  },
  {
    "path": "test/qm7/5283.xyz",
    "content": "20\ncharge = 0\n C 1.504405 1.017846 0.411963\n C 2.183173 -0.337089 0.263486\n C 2.512507 -0.953013 1.619621\n O 3.080498 -2.225579 1.467164\n N 1.462352 -1.330221 -0.536906\n C 0.077106 -1.523823 -0.165218\n C 1.604061 -1.137063 -1.961181\n H 2.169429 1.716567 0.925232\n H 0.584934 0.947185 0.998252\n H 1.255387 1.454010 -0.558172\n H 3.139070 -0.194618 -0.253077\n H 1.606053 -0.996098 2.244905\n H 3.230050 -0.314076 2.142797\n H 2.656063 -2.576688 0.668352\n H -0.012315 -1.683226 0.910640\n H -0.308126 -2.415491 -0.665649\n H -0.572211 -0.678006 -0.442956\n H 2.661629 -1.073930 -2.225544\n H 1.100385 -0.229236 -2.334643\n H 1.173948 -1.991461 -2.489976"
  },
  {
    "path": "test/qm7/5284.xyz",
    "content": "18\ncharge = 0\n C 1.109262 -0.132481 0.135599\n C 2.605794 -0.225391 -0.084205\n C 3.367016 0.793084 0.748381\n O 2.777610 1.562614 1.485764\n N 4.726894 0.806329 0.636894\n C 5.501834 -0.064721 -0.205698\n C 5.488773 1.755739 1.409720\n H 0.589135 -0.874419 -0.474119\n H 0.736757 0.857931 -0.127293\n H 0.857067 -0.302850 1.182575\n H 2.844386 -0.072761 -1.142455\n H 2.964356 -1.230411 0.163804\n H 4.868463 -0.752594 -0.757800\n H 6.206322 -0.654671 0.392451\n H 6.086138 0.516502 -0.928817\n H 4.800980 2.353619 2.002287\n H 6.067577 2.412504 0.751069\n H 6.187735 1.237888 2.075644"
  },
  {
    "path": "test/qm7/5285.xyz",
    "content": "16\ncharge = 0\n C 0.928862 -0.144831 0.305835\n C 2.328514 -0.304604 -0.249212\n C 3.390465 0.269907 0.665364\n O 3.145782 0.799548 1.725641\n N 4.670815 0.139179 0.187289\n C 5.787722 0.595461 0.865191\n C 7.037956 0.483485 0.428470\n H 0.193899 -0.570025 -0.380080\n H 0.689725 0.907629 0.461825\n H 0.833162 -0.644590 1.270341\n H 2.418594 0.184668 -1.226215\n H 2.561528 -1.362146 -0.420520\n H 4.803056 -0.312342 -0.703015\n H 5.537502 1.064086 1.809264\n H 7.283419 0.013281 -0.517792\n H 7.854487 0.868283 1.022405"
  },
  {
    "path": "test/qm7/5286.xyz",
    "content": "18\ncharge = 0\n C 0.827934 -0.154571 -0.098448\n C 2.329809 -0.027518 0.094193\n C 3.007290 0.521372 -1.138357\n O 4.397159 0.605979 -0.871310\n N 5.052570 1.103771 -1.975908\n C 6.301331 1.197806 -1.784069\n C 7.183928 1.714807 -2.859596\n H 0.348815 -0.552104 0.798256\n H 0.588235 -0.826330 -0.927239\n H 0.370978 0.814740 -0.315790\n H 2.764783 -1.002843 0.333360\n H 2.548673 0.629574 0.941537\n H 2.621150 1.516795 -1.388766\n H 2.839553 -0.132012 -2.003005\n H 6.732140 0.898405 -0.825893\n H 6.598478 1.966169 -3.743726\n H 7.938799 0.970832 -3.131931\n H 7.722174 2.606340 -2.523507"
  },
  {
    "path": "test/qm7/5287.xyz",
    "content": "13\ncharge = 0\n C 0.866011 1.620711 1.312248\n C 1.483630 0.826673 0.448942\n C 2.866488 0.357532 0.716569\n O 3.500149 0.657050 1.701806\n N 3.378147 -0.462239 -0.272208\n C 4.648861 -1.011687 -0.227403\n N 5.182217 -1.766402 -1.089834\n H -0.142351 1.975866 1.139361\n H 1.375163 1.928728 2.219006\n H 0.994191 0.504786 -0.466062\n H 2.797567 -0.672705 -1.068881\n H 5.192056 -0.724675 0.669790\n H 4.561850 -1.954227 -1.878834"
  },
  {
    "path": "test/qm7/5288.xyz",
    "content": "15\ncharge = 0\n C -1.204942 1.522167 0.649590\n C -0.364811 2.395685 0.115776\n C 1.071852 2.154644 -0.183139\n O 1.427706 0.833939 0.189102\n N 2.751715 0.591933 -0.144054\n C 2.933485 -0.419904 -1.076136\n N 2.087897 -0.935909 -1.856322\n H -2.239450 1.787326 0.831018\n H -0.889165 0.521991 0.919739\n H -0.709114 3.393409 -0.145588\n H 1.696795 2.875841 0.361821\n H 1.268762 2.304383 -1.252846\n H 3.298807 0.485263 0.702271\n H 3.983992 -0.718101 -1.123356\n H 1.156959 -0.563256 -1.667266"
  },
  {
    "path": "test/qm7/5289.xyz",
    "content": "15\ncharge = 0\n C 1.250036 0.120366 -0.777451\n C 2.245229 0.834770 0.134557\n C 2.676618 2.112445 -0.554918\n O 3.682195 2.229620 -1.198429\n N 1.626877 1.176249 1.389070\n C 2.162035 0.731804 2.447526\n N 1.709760 1.041923 3.690558\n H 1.707965 -0.118625 -1.739424\n H 0.371452 0.747244 -0.946890\n H 0.916228 -0.805206 -0.304402\n H 3.145823 0.212624 0.251992\n H 1.963113 2.955511 -0.430004\n H 3.052159 0.088296 2.446627\n H 0.818198 1.504773 3.752565\n H 1.980011 0.463296 4.464033"
  },
  {
    "path": "test/qm7/5290.xyz",
    "content": "17\ncharge = 0\n C 0.539015 -0.848420 -0.034273\n C 1.946727 -0.970981 -0.568108\n C 2.047847 -1.905339 -1.754214\n O 2.331626 0.367274 -0.926097\n N 3.690305 0.438403 -1.185547\n C 4.402584 1.250586 -0.316810\n N 4.057115 1.694904 0.812336\n H 0.174005 -1.826077 0.285361\n H -0.131453 -0.467872 -0.808507\n H 0.501563 -0.169300 0.819059\n H 2.622476 -1.309344 0.226530\n H 1.381042 -1.578653 -2.556585\n H 1.763253 -2.918721 -1.462224\n H 3.070034 -1.942652 -2.134887\n H 3.846237 0.636805 -2.166318\n H 5.407064 1.444154 -0.702117\n H 3.086958 1.443734 1.004400"
  },
  {
    "path": "test/qm7/5291.xyz",
    "content": "17\ncharge = 0\n C 1.416216 -0.704534 0.170599\n C 2.345761 0.364993 -0.373935\n C 2.635451 0.137282 -1.853147\n O 3.540651 1.070572 -2.384180\n N 1.775539 1.680146 -0.147490\n C 2.487093 2.786242 0.237191\n N 3.740109 2.988843 0.242901\n H 1.833397 -1.699692 0.006769\n H 0.443193 -0.667773 -0.329863\n H 1.256724 -0.574923 1.242508\n H 3.299340 0.320532 0.165875\n H 1.684585 0.141116 -2.407647\n H 3.093974 -0.846226 -1.986586\n H 3.158837 1.948847 -2.287772\n H 0.785668 1.712605 0.029518\n H 1.833245 3.598041 0.566130\n H 4.263728 2.188957 -0.110081"
  },
  {
    "path": "test/qm7/5292.xyz",
    "content": "17\ncharge = 0\n C 2.124832 -0.042545 0.717397\n C 3.487748 -0.673780 0.520096\n C 4.346918 0.106756 -0.452462\n O 3.961233 1.123839 -1.000700\n N 5.592504 -0.391799 -0.688539\n C 6.129583 -1.587978 -0.082883\n N 6.431222 0.287480 -1.578051\n H 1.531104 -0.627826 1.422457\n H 1.583027 0.018615 -0.226990\n H 2.217762 0.974116 1.100710\n H 3.390052 -1.702478 0.155255\n H 4.020705 -0.753186 1.474309\n H 5.542303 -2.476749 -0.333714\n H 6.185990 -1.508950 1.007239\n H 7.135916 -1.717273 -0.472620\n H 6.525374 1.244125 -1.247231\n H 5.943128 0.366554 -2.466292"
  },
  {
    "path": "test/qm7/5293.xyz",
    "content": "15\ncharge = 0\n C 1.004038 0.036692 0.032911\n C 2.513108 0.000069 -0.098371\n C 3.145700 1.337155 0.208346\n O 2.509093 2.315356 0.521136\n N 4.523511 1.427251 0.121250\n C 5.432933 0.444714 -0.214942\n N 6.690310 0.554563 -0.287138\n H 0.581138 -0.943190 -0.195121\n H 0.570011 0.769208 -0.648092\n H 0.706209 0.316739 1.043650\n H 2.808315 -0.300147 -1.109822\n H 2.943838 -0.750392 0.573633\n H 4.878383 2.349150 0.339128\n H 4.979932 -0.519621 -0.436250\n H 7.008781 1.497453 -0.060729"
  },
  {
    "path": "test/qm7/5294.xyz",
    "content": "17\ncharge = 0\n C 1.038042 0.372114 -0.123416\n C 2.525112 0.161111 0.108365\n C 2.831539 -1.264011 0.499695\n O 4.238309 -1.367668 0.698208\n N 4.579886 -2.672627 1.017111\n C 5.425153 -3.288828 0.108409\n N 5.694348 -2.948929 -1.076535\n H 0.829191 1.405802 -0.404280\n H 0.458524 0.150237 0.776760\n H 0.664889 -0.270630 -0.925109\n H 2.885296 0.830237 0.895626\n H 3.087845 0.409706 -0.796521\n H 2.520013 -1.966218 -0.282394\n H 2.309983 -1.536760 1.425779\n H 4.890517 -2.720187 1.980358\n H 5.831485 -4.215123 0.522711\n H 5.254958 -2.053746 -1.292467"
  },
  {
    "path": "test/qm7/5295.xyz",
    "content": "12\ncharge = 0\n C 0.731495 0.028254 -0.585240\n C 1.982086 -0.116470 -0.169140\n C 3.076473 0.657763 -0.803849\n O 2.913258 1.443615 -1.706449\n N 4.329862 0.403315 -0.264507\n C 5.495037 1.005114 -0.691839\n O 6.564997 0.760696 -0.201951\n H -0.084601 -0.525695 -0.138125\n H 0.508036 0.716112 -1.393448\n H 2.231360 -0.798777 0.638174\n H 4.427493 -0.259947 0.490202\n H 5.328103 1.715230 -1.513126"
  },
  {
    "path": "test/qm7/5296.xyz",
    "content": "14\ncharge = 0\n C 2.412447 1.561877 -1.794651\n C 1.764081 1.172008 -0.708008\n C 2.312989 0.311747 0.373339\n O 3.657182 -0.037866 0.077722\n N 4.172185 -0.845635 1.066790\n C 5.215090 -0.357030 1.795993\n O 5.935508 -1.046089 2.471706\n H 1.929681 2.192081 -2.531604\n H 3.437768 1.267591 -1.981830\n H 0.735015 1.482877 -0.545303\n H 1.707889 -0.599942 0.475837\n H 2.271902 0.835206 1.337772\n H 4.176671 -1.829847 0.828951\n H 5.287383 0.742603 1.718276"
  },
  {
    "path": "test/qm7/5297.xyz",
    "content": "16\ncharge = 0\n C 0.856699 0.034737 0.014125\n C 2.320578 -0.160570 0.328449\n C 2.579067 -1.343614 1.235331\n O 2.956042 -0.333023 -0.952349\n N 4.328079 -0.317420 -0.846085\n C 4.991216 0.722784 -1.423267\n O 6.173811 0.715518 -1.654756\n H 0.297616 0.213686 0.934184\n H 0.447110 -0.855328 -0.469131\n H 0.712376 0.887125 -0.651421\n H 2.733125 0.749569 0.781259\n H 2.188189 -2.261327 0.788270\n H 2.085604 -1.193418 2.197978\n H 3.646268 -1.469062 1.427699\n H 4.758580 -1.232178 -0.886069\n H 4.319441 1.578900 -1.614526"
  },
  {
    "path": "test/qm7/5298.xyz",
    "content": "16\ncharge = 0\n C 1.270194 0.172584 0.420234\n C 2.282207 -0.910283 0.099343\n C 2.755218 -1.623826 1.359343\n O 3.654211 -2.669926 1.116105\n N 1.721837 -1.833252 -0.876143\n C 2.479935 -2.539216 -1.730968\n O 3.696231 -2.532928 -1.747051\n H 1.686730 0.884139 1.134583\n H 0.367058 -0.254415 0.867579\n H 0.984229 0.721706 -0.478673\n H 3.158761 -0.461873 -0.381359\n H 1.887030 -2.038014 1.889374\n H 3.207381 -0.867325 2.018303\n H 4.012603 -2.578690 0.221279\n H 0.722861 -1.947588 -0.919674\n H 1.885516 -3.134593 -2.445744"
  },
  {
    "path": "test/qm7/5299.xyz",
    "content": "16\ncharge = 0\n C 1.334800 -0.556380 0.992859\n C 2.819382 -0.304824 0.811598\n C 3.432790 -1.258301 -0.186976\n O 2.772186 -2.040816 -0.867931\n N 4.769672 -1.257295 -0.326295\n C 5.760555 -0.352224 0.158449\n O 5.252241 -2.104867 -1.304061\n H 0.914910 0.156702 1.704809\n H 1.151393 -1.565335 1.364016\n H 0.804421 -0.457967 0.045759\n H 3.342578 -0.394563 1.768535\n H 2.991224 0.720292 0.464207\n H 5.329790 0.264625 0.943450\n H 6.126518 0.292122 -0.647657\n H 6.604052 -0.911884 0.569980\n H 4.410768 -2.515374 -1.603642"
  },
  {
    "path": "test/qm7/5300.xyz",
    "content": "14\ncharge = 0\n C 0.883943 0.268434 0.236866\n C 2.372081 0.065353 0.047131\n C 2.697916 -1.162876 -0.768437\n O 1.871223 -1.909984 -1.226740\n N 4.059613 -1.368350 -0.956039\n C 4.598987 -2.419627 -1.665551\n O 5.783774 -2.565968 -1.807286\n H 0.694375 1.164440 0.830023\n H 0.435533 -0.585159 0.746228\n H 0.379279 0.376094 -0.723792\n H 2.884576 -0.026875 1.012157\n H 2.828593 0.929447 -0.450264\n H 4.722455 -0.719485 -0.556884\n H 3.831552 -3.090843 -2.075111"
  },
  {
    "path": "test/qm7/5301.xyz",
    "content": "16\ncharge = 0\n C 0.934458 1.994620 -0.444235\n C 2.190972 1.146481 -0.551160\n C 2.099048 -0.096139 0.299690\n O 3.316075 -0.823201 0.138866\n N 3.304234 -1.969881 0.900256\n C 3.341069 -3.163694 0.247990\n O 3.617742 -4.208692 0.780765\n H 1.014272 2.889289 -1.063953\n H 0.758585 2.319617 0.584659\n H 0.050575 1.442017 -0.773553\n H 3.066521 1.724035 -0.240106\n H 2.362102 0.851073 -1.590582\n H 1.255682 -0.726864 -0.005454\n H 1.964593 0.160464 1.358205\n H 3.800695 -1.887917 1.778705\n H 3.051076 -3.057028 -0.812794"
  },
  {
    "path": "test/qm7/5302.xyz",
    "content": "13\ncharge = 0\n C 0.233395 -0.885945 -0.943202\n C 1.216508 -0.312141 -0.262242\n C 2.608056 -0.427929 -0.754679\n O 2.933762 -1.022568 -1.760645\n N 3.583011 0.189903 -0.002497\n N 3.341182 0.872757 1.123618\n C 4.324980 1.397563 1.728101\n H -0.796041 -0.821434 -0.612107\n H 0.448953 -1.435186 -1.853258\n H 1.044575 0.244363 0.649496\n H 4.529826 0.096383 -0.360515\n H 4.121091 1.947926 2.638048\n H 5.357382 1.319607 1.375582"
  },
  {
    "path": "test/qm7/5303.xyz",
    "content": "13\ncharge = 0\n C 0.908240 -0.147352 -0.099922\n C 2.363351 -0.440631 -0.168065\n C 2.809176 -1.426375 -1.207836\n O 2.013245 -1.950104 -1.944424\n N 3.153676 0.150788 0.648939\n N 4.495769 -0.186462 0.510425\n C 5.216574 0.424723 1.354888\n H 0.345606 -1.065866 0.085558\n H 0.554386 0.236498 -1.060166\n H 0.710131 0.577012 0.687409\n H 3.886427 -1.637954 -1.256583\n H 6.286238 0.239355 1.341644\n H 4.789500 1.119079 2.081052"
  },
  {
    "path": "test/qm7/5304.xyz",
    "content": "15\ncharge = 0\n C 0.876896 -0.159504 0.111931\n C 2.303611 0.270725 0.065777\n C 2.533207 1.763526 0.080913\n O 3.661355 2.234912 -0.585696\n N 3.187147 -0.654394 0.065646\n N 4.504034 -0.200265 0.069080\n C 5.343993 -1.130835 0.242686\n H 0.374857 0.109722 -0.822580\n H 0.346276 0.360618 0.915847\n H 0.803790 -1.234515 0.264882\n H 2.523225 2.058810 1.147401\n H 1.656719 2.242614 -0.367088\n H 4.357635 1.578671 -0.404860\n H 6.398499 -0.874926 0.262167\n H 5.026658 -2.166778 0.371783"
  },
  {
    "path": "test/qm7/5305.xyz",
    "content": "17\ncharge = 0\n C 1.348500 0.264860 -0.185288\n C 2.544854 -0.208565 0.622422\n C 2.270072 -0.209370 2.116971\n O 3.399999 -0.580214 2.860956\n N 2.990441 -1.547885 0.261065\n N 3.714632 -1.627632 -0.876205\n C 3.728889 -2.718268 -1.523346\n H 1.079185 1.290751 0.077757\n H 0.475005 -0.369113 -0.002006\n H 1.573664 0.235480 -1.252973\n H 3.403148 0.440921 0.430630\n H 1.417352 -0.877377 2.328723\n H 1.978222 0.793950 2.436771\n H 3.819792 -1.295434 2.366896\n H 2.254955 -2.250346 0.341799\n H 4.359453 -2.778693 -2.402097\n H 3.147557 -3.598556 -1.229164"
  },
  {
    "path": "test/qm7/5306.xyz",
    "content": "17\ncharge = 0\n C 1.102050 -0.978694 -0.125765\n C 2.139155 -0.183345 -0.900318\n C 3.308923 0.213750 -0.028030\n O 3.178631 0.633779 1.106055\n N 4.531835 0.089881 -0.608852\n N 5.675071 0.594136 0.005810\n C 6.313517 -0.402767 0.855590\n H 0.220788 -1.168885 -0.740918\n H 0.796098 -0.429197 0.764699\n H 1.505225 -1.941234 0.196701\n H 1.694049 0.747527 -1.268991\n H 2.485616 -0.738462 -1.777332\n H 4.599199 -0.043966 -1.604108\n H 5.361421 1.365255 0.588079\n H 6.715654 -1.204823 0.233957\n H 5.634704 -0.832608 1.600769\n H 7.148743 0.077141 1.369384"
  },
  {
    "path": "test/qm7/5307.xyz",
    "content": "15\ncharge = 0\n C 0.907931 -0.119161 -0.159577\n C 2.405792 0.052769 -0.017169\n C 2.961712 1.037413 -1.011719\n O 2.299782 1.629350 -1.834381\n N 4.319168 1.262098 -0.960274\n N 5.127071 0.652461 -0.084106\n C 6.365104 0.926584 -0.115961\n H 0.537654 -0.837654 0.574020\n H 0.645889 -0.476946 -1.156222\n H 0.387108 0.827479 -0.009257\n H 2.936965 -0.895395 -0.145543\n H 2.681656 0.391712 0.986149\n H 4.685310 1.928248 -1.635147\n H 7.010076 0.427957 0.596868\n H 6.805472 1.635575 -0.822980"
  },
  {
    "path": "test/qm7/5308.xyz",
    "content": "16\ncharge = 0\n C 0.570678 0.293492 -0.085869\n C 2.073282 0.104077 -0.064098\n C 2.649641 -0.049253 -1.448468\n O 1.989237 -0.114689 -2.461138\n N 4.023239 -0.069877 -1.538128\n O 4.752732 -0.407168 -0.412582\n C 5.647558 0.638073 -0.077999\n H 0.183214 0.380430 0.930961\n H 0.078285 -0.548401 -0.573538\n H 0.295417 1.192726 -0.638759\n H 2.357465 -0.783591 0.510931\n H 2.575759 0.939139 0.434072\n H 4.387638 -0.496552 -2.381640\n H 6.168855 0.304728 0.819672\n H 5.110066 1.568335 0.127285\n H 6.372854 0.809031 -0.879712"
  },
  {
    "path": "test/qm7/5309.xyz",
    "content": "12\ncharge = 0\n C 0.968543 0.502163 0.517514\n C 2.273711 0.296434 0.406176\n C 2.889667 0.134238 -0.928363\n O 2.331123 0.166443 -1.980526\n O 4.235846 -0.063262 -0.758122\n N 4.926368 -0.229987 -1.953925\n C 6.154678 -0.405688 -1.722145\n H 0.494940 0.623826 1.483938\n H 0.347103 0.552370 -0.369820\n H 2.927561 0.239990 1.268525\n H 6.786594 -0.546551 -2.591387\n H 6.580956 -0.419267 -0.720063"
  },
  {
    "path": "test/qm7/5310.xyz",
    "content": "16\ncharge = 0\n C 0.810247 0.344661 0.271084\n C 2.280937 0.002549 0.280624\n C 2.725655 -0.592929 1.605228\n O 4.118589 -0.625148 1.775488\n O 2.456134 -0.919578 -0.807370\n N 3.767695 -1.280836 -0.949080\n C 3.958412 -2.052429 -1.932718\n H 0.606007 1.136989 0.992717\n H 0.206780 -0.527802 0.533176\n H 0.502590 0.689411 -0.717035\n H 2.887983 0.891980 0.072829\n H 2.278810 -1.595443 1.697440\n H 2.321131 0.021836 2.414631\n H 4.484612 -0.951588 0.942519\n H 4.975064 -2.384081 -2.102817\n H 3.149745 -2.375083 -2.586304"
  },
  {
    "path": "test/qm7/5311.xyz",
    "content": "14\ncharge = 0\n C 0.833852 -0.087850 -0.504919\n C 2.328049 -0.065988 -0.258207\n C 2.672846 0.272280 1.166455\n O 1.908150 0.507180 2.046762\n O 4.038056 0.268330 1.297464\n N 4.475672 0.570922 2.583901\n C 5.736705 0.548199 2.628223\n H 0.624104 -0.336146 -1.546716\n H 0.386246 0.882087 -0.284605\n H 0.342581 -0.825290 0.131093\n H 2.832814 0.661096 -0.902408\n H 2.789591 -1.031151 -0.490263\n H 6.182568 0.770829 3.590790\n H 6.363977 0.321002 1.767331"
  },
  {
    "path": "test/qm7/5312.xyz",
    "content": "18\ncharge = 0\n C 1.729830 1.076260 0.207612\n C 2.086041 -0.356709 -0.126934\n N 2.784307 -0.439094 -1.395190\n C 2.738355 -1.711573 -2.092407\n C 1.977261 -0.547283 -2.593522\n C 2.456788 0.278569 -3.761613\n O 3.852283 0.412580 -3.756513\n H 1.228799 1.132787 1.176304\n H 1.058617 1.500010 -0.543734\n H 2.627326 1.696645 0.247080\n H 1.175786 -0.979624 -0.136795\n H 2.745936 -0.769982 0.642379\n H 2.170377 -2.513489 -1.627246\n H 3.655927 -2.010622 -2.586718\n H 0.896901 -0.581495 -2.456946\n H 1.965145 1.263278 -3.723397\n H 2.167846 -0.196308 -4.704181\n H 4.094577 0.491751 -2.822060"
  },
  {
    "path": "test/qm7/5313.xyz",
    "content": "16\ncharge = 0\n C 0.914818 1.212047 0.267997\n C 1.627389 2.070162 -0.754224\n N 3.064994 1.868740 -0.692205\n C 3.894982 2.929476 -1.176361\n C 3.770286 2.677283 0.291204\n C 4.873861 2.006084 1.010675\n O 5.278320 2.340889 2.090955\n H -0.166513 1.341959 0.190445\n H 1.214355 1.480132 1.284089\n H 1.148782 0.157260 0.113246\n H 1.367923 3.132372 -0.609078\n H 1.308225 1.798422 -1.764918\n H 3.420493 3.840342 -1.535124\n H 4.795896 2.633866 -1.704673\n H 3.207360 3.407238 0.868533\n H 5.316529 1.149430 0.458020"
  },
  {
    "path": "test/qm7/5314.xyz",
    "content": "14\ncharge = 0\n C 2.432630 -1.266815 -0.003506\n C 2.463929 0.062955 -0.035005\n N 2.865783 0.829007 -1.114003\n C 2.950750 2.276886 -1.288923\n C 3.464350 2.017336 -2.719222\n C 3.319709 0.532706 -2.380885\n O 3.506753 -0.510012 -2.941016\n H 2.099994 -1.767488 0.895152\n H 2.731661 -1.863356 -0.854678\n H 2.162712 0.657386 0.822118\n H 3.665759 2.757029 -0.616456\n H 1.984035 2.782211 -1.224910\n H 4.489064 2.330420 -2.917847\n H 2.812571 2.355525 -3.524408"
  },
  {
    "path": "test/qm7/5315.xyz",
    "content": "16\ncharge = 0\n C 2.914842 0.513984 -1.114266\n C 2.303589 -0.154649 0.105556\n N 3.009552 0.128661 1.322481\n C 3.195297 1.349842 2.094086\n C 3.994878 0.507549 3.110705\n C 3.695875 -0.675997 2.184789\n O 3.935160 -1.853532 2.171616\n H 2.342274 0.264478 -2.010227\n H 3.944655 0.183094 -1.262094\n H 2.916027 1.602047 -1.013497\n H 2.318143 -1.241741 -0.004041\n H 1.254397 0.146467 0.215053\n H 2.262778 1.777375 2.475448\n H 3.767732 2.125717 1.578255\n H 3.551569 0.419725 4.102151\n H 5.053332 0.750979 3.197904"
  },
  {
    "path": "test/qm7/5316.xyz",
    "content": "16\ncharge = 0\n C 3.075121 -1.084546 -0.106753\n C 2.364500 0.194191 0.283633\n N 2.931443 1.345470 -0.375618\n C 2.333558 2.654469 -0.071391\n C 3.744954 3.202750 0.076262\n O 4.229899 4.285908 0.160778\n C 4.275940 1.776955 0.044466\n H 2.620840 -1.944537 0.389662\n H 4.129543 -1.055366 0.180784\n H 3.023621 -1.237590 -1.186475\n H 2.389201 0.315306 1.384588\n H 1.309777 0.132964 -0.002239\n H 1.798745 2.693153 0.891570\n H 1.700682 3.084203 -0.852230\n H 4.559966 1.445700 1.057046\n H 5.092182 1.556791 -0.647783"
  },
  {
    "path": "test/qm7/5317.xyz",
    "content": "18\ncharge = 0\n C 3.134024 -0.015393 -1.147700\n C 2.218303 0.071984 0.055809\n N 2.744859 -0.647953 1.185552\n C 1.944992 -0.701273 2.413666\n C 2.473433 -2.127073 2.645482\n O 3.595902 -2.214424 3.479822\n C 2.784666 -2.115826 1.138779\n H 2.722509 0.547874 -1.987912\n H 3.259682 -1.051368 -1.473406\n H 4.121302 0.386254 -0.910248\n H 1.211244 -0.302957 -0.213583\n H 2.094202 1.118561 0.353906\n H 0.860461 -0.694296 2.219151\n H 2.184129 0.051914 3.170145\n H 1.761801 -2.870110 3.000905\n H 4.233765 -1.560683 3.175428\n H 1.961640 -2.548623 0.546731\n H 3.732394 -2.561019 0.824091"
  },
  {
    "path": "test/qm7/5318.xyz",
    "content": "18\ncharge = 0\n C 1.537205 1.125191 -0.673251\n C 2.768670 0.324946 -1.041101\n N 3.881867 0.653640 -0.170391\n C 5.070127 -0.083765 -0.446485\n C 6.013091 0.461224 -1.487805\n C 6.371632 0.499123 -0.033541\n O 7.319269 -0.388763 0.468740\n H 0.708038 0.895223 -1.345577\n H 1.743066 2.196204 -0.727746\n H 1.208798 0.897001 0.345366\n H 3.071784 0.556645 -2.067438\n H 2.529783 -0.752763 -1.025611\n H 3.612255 0.527745 0.798730\n H 5.029223 -1.174437 -0.395417\n H 5.742976 1.395294 -1.964790\n H 6.532323 -0.257720 -2.109484\n H 6.325667 1.467318 0.459440\n H 8.184746 -0.109184 0.158961"
  },
  {
    "path": "test/qm7/5319.xyz",
    "content": "18\ncharge = 0\n C 0.979609 0.300758 -0.131601\n C 2.481652 0.064979 -0.010896\n N 3.012609 -0.849821 -1.016053\n C 3.228936 1.381193 -0.030185\n C 4.722463 1.448546 -0.183720\n C 3.821280 1.953144 -1.267791\n O 3.656196 3.325301 -1.456749\n H 0.431463 -0.643846 -0.081220\n H 0.746079 0.781338 -1.086780\n H 0.609187 0.950708 0.665983\n H 2.681138 -0.401361 0.961854\n H 2.637956 -0.617790 -1.929308\n H 2.715337 -1.796290 -0.816639\n H 2.809731 2.136753 0.626982\n H 5.245085 0.518554 -0.371417\n H 5.247921 2.186886 0.409744\n H 3.778121 1.358168 -2.177232\n H 4.457527 3.667690 -1.861975"
  },
  {
    "path": "test/qm7/5320.xyz",
    "content": "18\ncharge = 0\n C 1.044702 0.196617 0.027129\n C 2.568619 0.130942 0.015830\n N 3.138197 -0.297837 -1.251933\n C 3.159732 1.475842 0.393377\n C 4.680771 1.647773 0.335089\n C 4.375061 2.753729 -0.674319\n O 2.968952 2.460166 -0.644784\n H 0.613475 -0.768271 -0.251507\n H 0.694257 0.946095 -0.687695\n H 0.659730 0.464345 1.015561\n H 2.901585 -0.577967 0.785849\n H 2.857209 0.357406 -1.973537\n H 2.777039 -1.206161 -1.513968\n H 2.707721 1.818572 1.333153\n H 5.192345 0.784789 -0.087362\n H 5.159388 1.961681 1.261633\n H 4.794721 2.626267 -1.676463\n H 4.575995 3.772712 -0.326652"
  },
  {
    "path": "test/qm7/5321.xyz",
    "content": "18\ncharge = 0\n C 1.742234 0.800747 -0.519089\n C 2.792623 0.188062 0.396876\n N 2.231454 -0.604078 1.485912\n C 3.796186 -0.704808 -0.315617\n C 5.007071 -1.077548 0.491901\n C 3.862644 -0.781889 -1.773536\n O 3.194788 -1.789689 -1.030134\n H 1.007750 1.347461 0.077251\n H 1.212839 0.021050 -1.073621\n H 2.176352 1.505437 -1.233023\n H 3.369091 1.000178 0.857042\n H 1.714953 -1.385205 1.095358\n H 1.576449 -0.051362 2.024604\n H 4.701980 -1.480295 1.458691\n H 5.632207 -0.197982 0.669056\n H 5.600365 -1.824908 -0.036550\n H 4.797216 -1.093471 -2.235817\n H 3.222810 -0.165010 -2.397494"
  },
  {
    "path": "test/qm7/5322.xyz",
    "content": "18\ncharge = 0\n C 1.107546 0.735097 0.139854\n C 2.408741 0.715295 -0.633899\n N 3.478791 0.141989 0.160354\n C 4.743913 0.080385 -0.503680\n C 5.882174 -0.614471 0.244699\n O 6.234014 -1.381570 -0.913812\n C 5.047117 -0.966796 -1.601005\n H 0.312385 1.198760 -0.447469\n H 1.223521 1.291978 1.071735\n H 0.783401 -0.279324 0.390860\n H 2.701351 1.739186 -0.892146\n H 2.260005 0.185494 -1.590860\n H 3.211673 -0.779483 0.489995\n H 5.015111 1.088635 -0.827511\n H 5.529233 -1.251801 1.066592\n H 6.709730 0.004447 0.601019\n H 4.301622 -1.772817 -1.652023\n H 5.263881 -0.608914 -2.611694"
  },
  {
    "path": "test/qm7/5323.xyz",
    "content": "18\ncharge = 0\n C 0.958509 -0.152226 0.190159\n C 2.481353 -0.078584 0.132539\n N 3.149435 -0.659050 1.289545\n C 2.999936 -0.699753 -1.155895\n C 4.514652 -0.857156 -1.326540\n O 4.392748 -2.276256 -1.518769\n C 2.981431 -2.229398 -1.300709\n H 0.579921 0.320630 1.099832\n H 0.622388 -1.194304 0.192056\n H 0.497391 0.346849 -0.667033\n H 2.773178 0.979318 0.111397\n H 2.845277 -1.614548 1.437646\n H 2.911269 -0.145063 2.128259\n H 2.525449 -0.199501 -2.002547\n H 5.090008 -0.619973 -0.427588\n H 4.955831 -0.367727 -2.200450\n H 2.689755 -2.791216 -0.403897\n H 2.420388 -2.625542 -2.153497"
  },
  {
    "path": "test/qm7/5324.xyz",
    "content": "18\ncharge = 0\n C 1.221600 0.087164 -0.508177\n C 2.361657 0.039240 0.501768\n N 2.019115 0.517357 1.836315\n C 2.896250 -1.362555 0.628436\n O 3.607843 -1.872150 -0.489390\n C 4.317498 -1.661283 0.731393\n C 4.842485 -2.878778 1.422209\n H 0.859516 1.110586 -0.636422\n H 0.381316 -0.527680 -0.169216\n H 1.545486 -0.287465 -1.482222\n H 3.183300 0.663399 0.133378\n H 1.222503 0.001409 2.195495\n H 1.733031 1.488212 1.794816\n H 2.198940 -2.078774 1.071784\n H 4.997412 -0.810192 0.692830\n H 4.093526 -3.672725 1.426628\n H 5.109647 -2.643078 2.455552\n H 5.736964 -3.253799 0.918514"
  },
  {
    "path": "test/qm7/5325.xyz",
    "content": "18\ncharge = 0\n C 0.832247 -0.043770 -0.121979\n C 2.345689 0.069072 -0.195793\n N 2.884467 -0.045451 -1.553509\n C 2.936545 1.339767 0.382014\n O 4.326856 1.328319 0.294987\n C 2.258334 2.672830 0.223534\n C 2.397944 2.025109 1.580647\n H 0.510552 -1.002419 -0.535789\n H 0.346005 0.746450 -0.700664\n H 0.465990 0.010013 0.905688\n H 2.788601 -0.754036 0.377919\n H 2.393257 0.585183 -2.177894\n H 2.768017 -0.982843 -1.915835\n H 4.506589 0.954245 -0.581187\n H 1.267838 2.731242 -0.211905\n H 2.907465 3.511315 0.006395\n H 1.506199 1.640922 2.059492\n H 3.135686 2.440345 2.255601"
  },
  {
    "path": "test/qm7/5326.xyz",
    "content": "18\ncharge = 0\n C 0.714798 0.426354 -0.738970\n C 2.034235 -0.203375 -0.346254\n N 3.037729 0.807860 -0.080653\n C 4.306779 0.268009 0.352339\n C 5.311893 1.368269 0.525109\n C 5.579034 1.962326 1.832624\n O 6.485013 1.041777 1.249026\n H -0.027624 -0.339715 -0.971936\n H 0.839774 1.067790 -1.613646\n H 0.312559 1.038466 0.074009\n H 2.402686 -0.830724 -1.165566\n H 1.881990 -0.878748 0.514706\n H 2.688597 1.457276 0.615478\n H 4.666370 -0.420789 -0.420919\n H 4.251916 -0.311866 1.290288\n H 5.480299 1.982517 -0.358139\n H 5.042512 1.591544 2.704089\n H 5.935628 2.987117 1.900706"
  },
  {
    "path": "test/qm7/5327.xyz",
    "content": "18\ncharge = 0\n C 0.850761 0.111310 0.002590\n C 2.372005 0.026869 0.033975\n N 2.922424 -0.275416 1.351228\n C 2.917017 -0.999670 -0.954037\n C 2.620125 -0.691694 -2.389671\n C 2.531909 -1.734166 -3.406133\n O 1.361954 -1.105092 -2.912423\n H 0.495118 0.863466 0.712207\n H 0.409318 -0.851314 0.279493\n H 0.474209 0.371820 -0.988909\n H 2.778478 1.005768 -0.252749\n H 2.580164 -1.178133 1.665097\n H 2.594097 0.402840 2.029047\n H 2.513165 -1.991596 -0.716794\n H 4.002582 -1.051438 -0.820353\n H 2.918819 0.302353 -2.725534\n H 2.659743 -2.773217 -3.110228\n H 2.782922 -1.507901 -4.439616"
  },
  {
    "path": "test/qm7/5328.xyz",
    "content": "20\ncharge = 0\n C 1.121226 0.089169 0.257723\n C 2.634631 0.060557 0.258918\n N 3.172584 0.628087 1.482611\n C 4.624158 0.536974 1.577487\n C 5.150131 1.221393 2.828803\n C 4.876913 2.717116 2.854382\n O 3.506697 3.026308 2.916472\n H 0.726996 -0.319102 -0.674899\n H 0.752110 1.110607 0.370685\n H 0.714587 -0.509585 1.078151\n H 3.018982 0.651623 -0.579027\n H 2.990085 -0.971878 0.099643\n H 2.759398 0.153441 2.279484\n H 5.041948 1.033430 0.693417\n H 4.972141 -0.508983 1.539924\n H 6.230799 1.054172 2.889807\n H 4.708155 0.759494 3.720123\n H 5.345950 3.179559 1.969662\n H 5.347213 3.165070 3.734701\n H 3.074317 2.431149 2.279533"
  },
  {
    "path": "test/qm7/5329.xyz",
    "content": "14\ncharge = 0\n C 2.664635 0.386368 -1.390960\n C 2.234923 -0.164775 -0.263494\n N 2.785559 0.075363 1.003166\n C 1.962975 0.146623 2.128889\n C 0.638485 0.247952 2.103137\n C 4.155699 0.148723 1.169848\n O 4.703601 0.389619 2.213493\n H 2.233588 0.084125 -2.335950\n H 3.442392 1.139957 -1.410710\n H 1.415972 -0.877914 -0.256338\n H 2.526866 0.115428 3.052599\n H 0.069487 0.329897 1.185714\n H 0.091275 0.265812 3.035342\n H 4.691840 -0.060767 0.230874"
  },
  {
    "path": "test/qm7/5330.xyz",
    "content": "20\ncharge = 0\n C 1.080492 -0.211672 0.070969\n C 2.502419 -0.162642 -0.477974\n N 2.582782 -0.486222 -1.900437\n C 3.137865 1.209898 -0.244511\n C 4.659886 1.239887 -0.117925\n C 5.458746 0.466431 -1.159270\n O 5.516199 -0.926691 -0.902781\n H 0.618750 -1.181969 -0.130867\n H 0.459371 0.559022 -0.399066\n H 1.056725 -0.043872 1.151751\n H 3.104715 -0.914484 0.040866\n H 1.859998 0.012737 -2.408374\n H 2.427004 -1.474423 -2.053900\n H 2.715262 1.656176 0.662011\n H 2.828878 1.860768 -1.071940\n H 4.949908 0.865207 0.873163\n H 4.984785 2.286521 -0.141837\n H 6.475441 0.879282 -1.215745\n H 4.997060 0.562878 -2.142353\n H 6.022533 -1.054512 -0.096688"
  },
  {
    "path": "test/qm7/5331.xyz",
    "content": "16\ncharge = 0\n C 0.955593 0.032699 -0.019981\n C 2.454335 -0.030215 -0.046879\n N 3.050832 1.144651 0.279978\n C 3.118403 -1.180487 -0.374564\n C 2.415519 -2.456163 -0.728960\n C 4.558290 -1.236913 -0.399494\n O 5.207112 -2.225482 -0.681531\n H 0.602619 1.026226 0.261279\n H 0.549088 -0.684561 0.695302\n H 0.538636 -0.208528 -0.999410\n H 2.493146 1.943747 0.508465\n H 4.047137 1.248156 0.303435\n H 1.330593 -2.366364 -0.696584\n H 2.711702 -3.260531 -0.049909\n H 2.700690 -2.787407 -1.731359\n H 5.107906 -0.303350 -0.140505"
  },
  {
    "path": "test/qm7/5332.xyz",
    "content": "16\ncharge = 0\n C 0.822554 0.139035 -0.105696\n C 2.296685 -0.070335 0.054732\n N 2.638897 -0.532881 1.282534\n C 3.135201 0.202168 -0.979938\n C 4.579985 0.088158 -1.085067\n C 5.409266 -0.405389 0.083147\n O 5.145338 0.390285 -2.122055\n H 0.282876 -0.799679 0.053685\n H 0.585260 0.509574 -1.099990\n H 0.455845 0.860497 0.631091\n H 1.927697 -0.697642 1.968574\n H 3.588603 -0.720656 1.537650\n H 2.674787 0.566590 -1.889735\n H 5.122275 -1.422797 0.369439\n H 5.296145 0.250439 0.952933\n H 6.456096 -0.410256 -0.215004"
  },
  {
    "path": "test/qm7/5333.xyz",
    "content": "18\ncharge = 0\n C 0.786181 -0.256359 -0.505919\n C 2.231924 0.136427 -0.193045\n N 2.703049 1.301837 -0.921575\n C 2.410646 0.309189 1.285428\n C 2.995575 1.336026 1.891051\n C 3.133217 1.451869 3.371818\n O 4.485295 1.569785 3.778563\n H 0.662637 -0.444028 -1.575593\n H 0.102046 0.547022 -0.217405\n H 0.488802 -1.161307 0.031600\n H 2.873428 -0.703231 -0.497201\n H 2.110173 2.099662 -0.717716\n H 2.641536 1.136884 -1.918539\n H 1.994201 -0.491872 1.895851\n H 3.439050 2.131273 1.297015\n H 2.642598 0.599416 3.862490\n H 2.645677 2.362435 3.733116\n H 4.973944 0.849982 3.369972"
  },
  {
    "path": "test/qm7/5334.xyz",
    "content": "18\ncharge = 0\n C 1.060794 -0.275377 0.481331\n C 2.488126 -0.154831 -0.025568\n N 3.128343 -1.458374 -0.263599\n C 2.660973 0.696323 -1.264337\n C 1.644187 1.201311 -1.953397\n C 4.086827 0.978374 -1.665034\n O 4.805408 -0.167275 -2.056940\n H 1.039745 -0.882221 1.390053\n H 0.419121 -0.761413 -0.258946\n H 0.630967 0.700352 0.718527\n H 3.088198 0.326790 0.758975\n H 2.569978 -1.997064 -0.917924\n H 3.178592 -1.990427 0.597048\n H 0.609400 1.041972 -1.673339\n H 1.820808 1.809494 -2.833947\n H 4.590416 1.481424 -0.821162\n H 4.097081 1.674288 -2.507402\n H 4.556837 -0.860145 -1.419437"
  },
  {
    "path": "test/qm7/5335.xyz",
    "content": "20\ncharge = 0\n C 1.416346 0.299477 -0.471358\n C 2.885399 -0.051097 -0.671328\n N 3.753028 1.130822 -0.575230\n C 3.392274 -1.136382 0.288289\n C 2.511053 -2.378436 0.261048\n C 4.835389 -1.539556 -0.021134\n O 5.784088 -0.531172 0.197973\n H 1.131995 1.125699 -1.128690\n H 1.231018 0.613576 0.561294\n H 0.754747 -0.539979 -0.692292\n H 3.013187 -0.440069 -1.690351\n H 3.587179 1.607381 0.305915\n H 3.530521 1.791925 -1.309819\n H 3.380659 -0.717953 1.305440\n H 2.432402 -2.783558 -0.753139\n H 1.500465 -2.178743 0.619254\n H 2.934720 -3.160640 0.895196\n H 4.875577 -1.907932 -1.061767\n H 5.110899 -2.382119 0.621024\n H 5.398283 0.270066 -0.201024"
  },
  {
    "path": "test/qm7/5336.xyz",
    "content": "20\ncharge = 0\n C 1.350877 -0.418163 -0.102144\n C 2.796242 0.047801 -0.178666\n N 3.739597 -1.026567 -0.494078\n C 3.054587 1.212886 -1.162553\n C 2.657000 0.857126 -2.593027\n C 2.349705 2.480254 -0.714356\n O 4.443188 1.488369 -1.117646\n H 1.242182 -1.187961 0.666038\n H 1.024720 -0.849802 -1.052693\n H 0.669783 0.397891 0.148413\n H 3.096049 0.435226 0.801379\n H 3.373518 -1.628784 -1.222153\n H 3.910796 -1.608429 0.314813\n H 1.581279 0.696329 -2.698539\n H 3.179947 -0.040445 -2.933680\n H 2.946966 1.674623 -3.255477\n H 1.264897 2.395726 -0.799222\n H 2.675973 3.313446 -1.339829\n H 2.607674 2.715862 0.320747\n H 4.857920 0.613713 -1.048816"
  },
  {
    "path": "test/qm7/5337.xyz",
    "content": "16\ncharge = 0\n C 0.854241 -0.126752 -0.484981\n C 2.210654 0.009959 0.211053\n N 3.256321 -0.865411 -0.310881\n C 2.673394 1.395409 0.157007\n C 3.032632 2.540220 0.069140\n C 3.528946 3.909854 0.010493\n O 4.902712 3.992601 -0.307323\n H 0.500622 -1.158489 -0.410363\n H 0.941807 0.136280 -1.541719\n H 0.106650 0.527028 -0.030149\n H 2.078745 -0.254496 1.267878\n H 3.470951 -0.609703 -1.268078\n H 2.922922 -1.822458 -0.322254\n H 3.312512 4.408368 0.966011\n H 3.002562 4.467886 -0.768269\n H 5.370029 3.357412 0.242346"
  },
  {
    "path": "test/qm7/5338.xyz",
    "content": "20\ncharge = 0\n C 1.116745 -0.113784 -0.064783\n C 2.639122 -0.130353 -0.094019\n N 3.191113 -0.171007 -1.453136\n C 3.220476 1.064943 0.653980\n C 4.743226 1.080069 0.808387\n C 5.279885 -0.107369 1.595018\n O 5.394521 1.199067 -0.438102\n H 0.705179 -0.968484 -0.608770\n H 0.732435 0.799524 -0.530532\n H 0.736092 -0.151878 0.959334\n H 2.979418 -1.046903 0.400201\n H 2.820051 0.601452 -1.997884\n H 2.914119 -1.022808 -1.926353\n H 2.763448 1.108775 1.648135\n H 2.922536 1.983787 0.132880\n H 4.997639 1.991028 1.363301\n H 5.104927 -1.047344 1.065395\n H 4.817522 -0.176581 2.584302\n H 6.357965 0.000197 1.725299\n H 4.933182 0.584059 -1.035546"
  },
  {
    "path": "test/qm7/5339.xyz",
    "content": "16\ncharge = 0\n C 2.003598 -1.073746 -0.490766\n C 2.272012 0.295553 0.108381\n N 2.829830 0.224880 1.447586\n C 2.020897 0.058348 2.560037\n C 0.695615 -0.057719 2.576710\n C 4.185863 0.311269 1.603239\n O 4.977907 0.440961 0.702773\n H 1.557875 -0.967151 -1.482077\n H 1.320471 -1.656803 0.129482\n H 2.935831 -1.631246 -0.596458\n H 1.358638 0.893042 0.158433\n H 2.997639 0.836410 -0.499288\n H 2.581129 0.028577 3.489642\n H 0.085639 -0.047420 1.683417\n H 0.189042 -0.171121 3.524662\n H 4.488795 0.250765 2.663926"
  },
  {
    "path": "test/qm7/5340.xyz",
    "content": "20\ncharge = 0\n C 0.636727 -0.453451 -0.034650\n C 1.825076 -0.797612 0.842280\n N 2.808718 0.270028 0.942359\n C 2.315158 1.396284 1.704809\n C 4.084265 -0.212427 1.451731\n C 4.876064 -0.897666 0.351244\n O 4.978316 -0.060895 -0.772476\n H -0.016018 -1.323410 -0.135705\n H 0.967756 -0.156917 -1.032440\n H 0.034103 0.357179 0.379192\n H 2.326162 -1.672525 0.421723\n H 1.475197 -1.092480 1.849205\n H 1.417785 1.808083 1.241591\n H 3.068812 2.185357 1.725622\n H 2.067901 1.127558 2.747106\n H 3.962772 -0.884465 2.319130\n H 4.656728 0.655908 1.788975\n H 4.416864 -1.860469 0.081247\n H 5.886600 -1.114123 0.708496\n H 4.126823 0.398556 -0.810229"
  },
  {
    "path": "test/qm7/5341.xyz",
    "content": "18\ncharge = 0\n C 2.374459 1.824876 -0.387723\n C 2.607105 0.352821 -0.092486\n N 2.959957 -0.415564 -1.272834\n C 1.866636 -0.943998 -2.045760\n C 4.277802 -0.547073 -1.587607\n C 4.634681 -1.363183 -2.808848\n O 5.147919 -0.029283 -0.908522\n H 2.078952 2.353868 0.521439\n H 1.583659 1.968271 -1.128751\n H 3.291060 2.280638 -0.765404\n H 1.708757 -0.099544 0.339679\n H 3.420528 0.244063 0.624959\n H 1.315052 -1.704225 -1.480245\n H 2.220138 -1.395936 -2.968427\n H 1.162728 -0.149100 -2.313721\n H 4.264829 -0.895859 -3.724936\n H 4.229079 -2.376142 -2.760282\n H 5.719678 -1.414252 -2.855831"
  },
  {
    "path": "test/qm7/5342.xyz",
    "content": "18\ncharge = 0\n C 3.323978 1.996116 -0.366498\n C 2.561952 1.307855 -1.481215\n N 3.015772 -0.046390 -1.751066\n C 2.072686 -0.761522 -2.583189\n C 4.341146 -0.108820 -2.314432\n C 4.937835 -1.487408 -2.182104\n O 5.747786 -1.950321 -2.935293\n H 2.858569 2.957237 -0.137476\n H 4.363822 2.200665 -0.631003\n H 3.315190 1.384301 0.537938\n H 2.589082 1.929317 -2.395797\n H 1.509074 1.234747 -1.193139\n H 1.096715 -0.794115 -2.095019\n H 2.406365 -1.791586 -2.733110\n H 1.947500 -0.301852 -3.579560\n H 5.009717 0.548960 -1.746767\n H 4.398406 0.206269 -3.370894\n H 4.582693 -2.048751 -1.289966"
  },
  {
    "path": "test/qm7/5343.xyz",
    "content": "18\ncharge = 0\n C 2.092270 -0.711899 1.175861\n C 2.453499 0.057022 -0.083979\n N 3.033163 -0.786052 -1.112235\n C 2.164531 -1.492825 -2.027079\n C 1.569403 -0.612402 -3.113456\n C 4.375508 -0.931956 -1.166749\n O 5.172205 -0.390903 -0.431373\n H 1.640216 -0.043302 1.912138\n H 2.986202 -1.153464 1.619394\n H 1.377715 -1.512265 0.968129\n H 3.188028 0.829165 0.149488\n H 1.571171 0.550334 -0.500618\n H 1.365880 -1.977521 -1.454738\n H 2.747988 -2.297690 -2.482681\n H 0.976592 0.202920 -2.693263\n H 0.912836 -1.199975 -3.759514\n H 2.356309 -0.174234 -3.730876\n H 4.688272 -1.617354 -1.978249"
  },
  {
    "path": "test/qm7/5345.xyz",
    "content": "20\ncharge = 0\n C 1.485687 0.098271 3.136838\n C 2.959155 0.168373 2.791980\n N 3.256407 -0.683193 1.653326\n C 4.657133 -0.803017 1.250419\n C 5.438234 0.499097 1.145141\n C 5.338181 -1.794735 2.189564\n O 4.579536 -2.967165 2.312347\n H 1.257651 0.729647 3.998122\n H 1.189047 -0.926516 3.369336\n H 0.869839 0.445016 2.301329\n H 3.549907 -0.180517 3.644561\n H 3.244617 1.218204 2.624178\n H 2.685518 -0.412956 0.863264\n H 4.632160 -1.276802 0.262657\n H 5.559671 0.981115 2.118393\n H 4.940978 1.206971 0.477009\n H 6.437582 0.309359 0.745251\n H 5.501178 -1.323913 3.172696\n H 6.322981 -2.059267 1.793446\n H 3.662338 -2.663361 2.220723"
  },
  {
    "path": "test/qm7/5346.xyz",
    "content": "18\ncharge = 0\n C 0.996586 0.418379 -0.160833\n C 2.462213 0.161789 0.116901\n N 3.130712 -0.330855 -1.077616\n C 4.544389 -0.553155 -0.917660\n C 5.102868 -1.415543 -2.049133\n C 5.377566 0.712959 -0.851721\n O 4.970915 1.803641 -1.144494\n H 0.481347 0.744743 0.744887\n H 0.510216 -0.485781 -0.532806\n H 0.872932 1.203914 -0.911942\n H 2.560097 -0.607920 0.891080\n H 2.925377 1.077543 0.515459\n H 2.989681 0.334451 -1.831460\n H 4.706930 -1.087494 0.028593\n H 4.928564 -0.933229 -3.014380\n H 4.598252 -2.381552 -2.053127\n H 6.177920 -1.579506 -1.940796\n H 6.438523 0.567616 -0.545242"
  },
  {
    "path": "test/qm7/5347.xyz",
    "content": "20\ncharge = 0\n C 1.446697 -1.028314 1.081281\n C 2.742567 -0.324971 1.425221\n N 3.520638 -1.098385 2.373839\n C 4.819621 -0.528467 2.671289\n C 5.435739 -1.187536 3.902181\n C 4.732219 -0.794520 5.186500\n O 5.463919 -2.598909 3.746034\n H 0.850773 -0.430437 0.388605\n H 0.855463 -1.209359 1.981395\n H 1.637929 -1.993823 0.603125\n H 2.525262 0.646890 1.881704\n H 3.304763 -0.112757 0.498394\n H 3.659813 -2.028993 1.996302\n H 4.691933 0.541075 2.869419\n H 5.520421 -0.615643 1.825140\n H 6.486991 -0.887468 3.957781\n H 3.666584 -1.031090 5.120367\n H 4.826986 0.278171 5.372538\n H 5.164638 -1.329324 6.034299\n H 4.574946 -2.918129 3.929084"
  },
  {
    "path": "test/qm7/5348.xyz",
    "content": "18\ncharge = 0\n C 1.299725 0.966815 -1.313862\n C 2.709788 0.992369 -0.763834\n N 3.046374 -0.267069 -0.139800\n C 4.383673 -0.349606 0.360339\n C 4.869819 -1.777551 0.440912\n C 6.088935 -2.022556 1.284044\n O 4.307827 -2.663954 -0.154124\n H 1.040023 1.927543 -1.763167\n H 0.581777 0.747256 -0.521206\n H 1.194209 0.199412 -2.086167\n H 2.793898 1.783234 -0.009062\n H 3.418569 1.261152 -1.569144\n H 2.882800 -1.052640 -0.760374\n H 4.475718 0.118551 1.349624\n H 5.129386 0.169481 -0.278510\n H 5.777833 -2.095741 2.331086\n H 6.799185 -1.195593 1.214576\n H 6.563270 -2.959104 0.995570"
  },
  {
    "path": "test/qm7/5349.xyz",
    "content": "18\ncharge = 0\n C 1.001463 -0.006433 -0.097914\n C 2.514432 0.014562 -0.145526\n N 3.074933 -1.146982 0.516259\n C 4.519286 -1.207511 0.445652\n C 5.039079 -2.430527 1.168289\n C 6.530521 -2.513673 1.260128\n O 7.293357 -1.687219 0.839281\n H 0.585149 0.887100 -0.567510\n H 0.649172 -0.053163 0.934514\n H 0.602046 -0.874937 -0.630617\n H 2.888101 0.904881 0.372308\n H 2.852705 0.103535 -1.193401\n H 2.676036 -1.986488 0.109735\n H 4.926433 -0.311129 0.923277\n H 4.905606 -1.198658 -0.587256\n H 4.691706 -3.360220 0.695272\n H 4.640831 -2.470470 2.190904\n H 6.914944 -3.424777 1.769886"
  },
  {
    "path": "test/qm7/5350.xyz",
    "content": "15\ncharge = 0\n C 1.107525 -0.023588 -0.003035\n C 2.600056 -0.086426 0.009631\n N 3.100585 -1.241657 0.534325\n C 3.347740 0.935929 -0.467746\n C 4.780217 0.966672 -0.497583\n N 5.411353 1.973483 -0.966117\n O 6.785901 1.776856 -0.890686\n H 0.707932 -0.110263 1.012717\n H 0.690521 -0.847071 -0.592039\n H 0.761349 0.915274 -0.430358\n H 2.482395 -1.954229 0.868617\n H 4.085063 -1.411551 0.602377\n H 2.833290 1.803227 -0.860146\n H 5.365270 0.124496 -0.117522\n H 7.137403 2.587940 -1.266436"
  },
  {
    "path": "test/qm7/5351.xyz",
    "content": "15\ncharge = 0\n C 0.864749 -0.047619 0.083424\n C 2.355773 -0.135548 0.136362\n N 2.865012 -1.325409 0.491692\n C 3.139176 0.939813 -0.161906\n C 4.585513 0.875616 -0.116862\n N 5.249365 2.021114 -0.437675\n O 5.223664 -0.136560 0.188962\n H 0.433162 -0.278163 1.061892\n H 0.464288 -0.770736 -0.633204\n H 0.539548 0.948138 -0.211910\n H 2.266544 -2.099600 0.705358\n H 3.878285 -1.392508 0.529622\n H 2.654579 1.866322 -0.440088\n H 4.769599 2.863228 -0.691376\n H 6.252745 2.008022 -0.415762"
  },
  {
    "path": "test/qm7/5352.xyz",
    "content": "17\ncharge = 0\n C 0.851060 0.532777 0.021606\n C 2.162776 -0.233851 0.067825\n N 3.211789 0.307176 -0.793598\n C 2.739303 -0.383119 1.455054\n C 3.945119 -1.242080 1.642430\n N 2.153215 0.235473 2.398086\n O 2.768846 0.016824 3.623813\n H 0.487562 0.573146 -1.008563\n H 0.986896 1.554227 0.382802\n H 0.085804 0.063247 0.642250\n H 1.979762 -1.257558 -0.288621\n H 3.372804 1.281627 -0.562882\n H 2.917656 0.277296 -1.762149\n H 4.311637 -1.597579 0.681407\n H 3.704365 -2.089396 2.290592\n H 4.740249 -0.684017 2.141483\n H 2.227150 0.534199 4.225275"
  },
  {
    "path": "test/qm7/5353.xyz",
    "content": "17\ncharge = 0\n C 0.891952 -0.140039 0.126612\n C 2.408195 -0.031256 0.027751\n N 3.010352 -0.930809 -0.948350\n C 2.855368 1.393921 -0.304235\n C 2.511485 2.383549 0.749548\n N 1.768260 3.373386 0.485168\n O 1.572544 4.181176 1.594095\n H 0.594672 -1.161270 0.378874\n H 0.426932 0.122540 -0.829049\n H 0.483893 0.529469 0.888293\n H 2.839409 -0.296864 1.001480\n H 2.642465 -0.730665 -1.872862\n H 2.758593 -1.890378 -0.741918\n H 2.408306 1.716320 -1.250067\n H 3.941942 1.372892 -0.440849\n H 2.908504 2.251569 1.759750\n H 1.008529 4.881068 1.254270"
  },
  {
    "path": "test/qm7/5354.xyz",
    "content": "17\ncharge = 0\n C 1.067553 0.942057 -0.080330\n C 2.228154 0.045746 0.331777\n N 2.297156 -0.223863 1.764313\n C 2.197417 -1.287064 -0.401180\n C 2.445039 -1.159703 -1.889707\n N 1.901610 -2.144590 -2.649644\n O 3.098367 -0.260105 -2.375848\n H 1.114861 1.898118 0.447277\n H 0.109562 0.470657 0.165979\n H 1.086375 1.150070 -1.152552\n H 3.162585 0.538934 0.049164\n H 1.416761 -0.611540 2.088297\n H 2.429203 0.642432 2.272847\n H 1.247692 -1.803136 -0.214522\n H 2.988786 -1.924001 0.008353\n H 1.412421 -2.919617 -2.242576\n H 2.117469 -2.162805 -3.631427"
  },
  {
    "path": "test/qm7/5355.xyz",
    "content": "17\ncharge = 0\n C 1.583699 0.709516 0.032432\n C 3.051766 0.343474 -0.043604\n N 3.553320 -0.020894 1.259861\n C 4.793469 -0.255553 1.429608\n C 5.886682 -0.169774 0.414814\n N 5.181089 -0.696157 2.674781\n O 4.183914 -0.597939 3.634798\n H 1.196566 0.977490 -0.953414\n H 1.433988 1.557984 0.703632\n H 1.000082 -0.129258 0.417260\n H 3.616337 1.188408 -0.464433\n H 3.181342 -0.491778 -0.746710\n H 5.689287 -0.859419 -0.409235\n H 6.855705 -0.424799 0.845433\n H 5.937455 0.837058 -0.005893\n H 6.033165 -0.280212 3.029272\n H 3.432226 -0.274727 3.083199"
  },
  {
    "path": "test/qm7/5356.xyz",
    "content": "17\ncharge = 0\n C 2.972255 -0.759886 1.443072\n C 2.965773 -0.290710 -0.004687\n N 3.287282 -1.313486 -0.975894\n C 2.331227 -2.369525 -1.191013\n C 4.600082 -1.578666 -1.221680\n N 4.995594 -2.693608 -1.698597\n O 6.373469 -2.636319 -1.961170\n H 2.729939 0.068619 2.113247\n H 3.954465 -1.148361 1.722603\n H 2.236084 -1.549284 1.610398\n H 3.683273 0.525274 -0.132688\n H 1.981883 0.115412 -0.260855\n H 1.324216 -1.949321 -1.158639\n H 2.407462 -3.172133 -0.446179\n H 2.505250 -2.816802 -2.170456\n H 5.299326 -0.766331 -1.019164\n H 6.558920 -3.523985 -2.274987"
  },
  {
    "path": "test/qm7/5357.xyz",
    "content": "17\ncharge = 0\n C 2.328570 -2.064232 0.590343\n C 2.539630 -0.627576 0.136479\n N 3.057565 0.251518 1.162851\n C 2.089059 0.922111 1.996369\n C 4.371314 0.278136 1.551004\n N 5.243767 -0.473222 0.789940\n O 4.766038 0.897012 2.523324\n H 1.908310 -2.664599 -0.220406\n H 1.636379 -2.108584 1.433996\n H 3.271652 -2.517028 0.901281\n H 1.589132 -0.200225 -0.195054\n H 3.185728 -0.599620 -0.747103\n H 1.443617 1.561709 1.386914\n H 2.622607 1.531580 2.721370\n H 1.457512 0.208674 2.538314\n H 5.033285 -0.663637 -0.173751\n H 6.205047 -0.247416 0.982138"
  },
  {
    "path": "test/qm7/5358.xyz",
    "content": "17\ncharge = 0\n C 1.137232 -0.459847 0.647726\n C 2.646555 -0.375570 0.569119\n N 3.066113 0.809446 -0.153117\n C 4.504911 0.971063 -0.209510\n C 4.863165 2.145939 -1.050896\n N 5.551223 3.084119 -0.553203\n O 5.796568 4.089010 -1.471160\n H 0.825446 -1.370522 1.163322\n H 0.698799 -0.458093 -0.352190\n H 0.723240 0.389543 1.199401\n H 3.038006 -1.247716 0.033373\n H 3.074810 -0.419730 1.586320\n H 2.653251 1.631991 0.272347\n H 4.920659 0.067851 -0.674497\n H 4.986531 1.077589 0.775034\n H 4.510586 2.187535 -2.082894\n H 6.315826 4.721482 -0.967085"
  },
  {
    "path": "test/qm7/5359.xyz",
    "content": "17\ncharge = 0\n C 1.356471 -0.532228 -0.185921\n C 2.848097 -0.281504 -0.132596\n N 3.134097 1.118938 0.128810\n C 4.545754 1.412090 0.263044\n C 4.878129 2.894067 0.182220\n N 3.910093 3.650870 -0.374518\n O 5.942164 3.325625 0.574203\n H 1.147719 -1.580264 -0.409298\n H 0.886762 0.085724 -0.954063\n H 0.882748 -0.299379 0.772419\n H 3.303253 -0.538878 -1.094941\n H 3.309205 -0.946049 0.617264\n H 2.649238 1.403029 0.973294\n H 5.077905 0.937456 -0.568850\n H 5.008833 1.030593 1.183198\n H 3.079016 3.198127 -0.717909\n H 4.077798 4.629982 -0.522936"
  },
  {
    "path": "test/qm7/5360.xyz",
    "content": "20\ncharge = 0\n C 0.950093 -1.270570 -0.977568\n C 2.282172 -0.631193 -0.646833\n N 3.309422 -1.053690 -1.574511\n C 4.587993 -0.420764 -1.348608\n C 5.579624 -0.820051 -2.410814\n O 5.122976 -0.342701 -3.653692\n C 5.953002 -0.722623 -4.714613\n H 0.184563 -0.972785 -0.257891\n H 1.033145 -2.359274 -0.967702\n H 0.606021 -0.967964 -1.971116\n H 2.593966 -0.929933 0.360976\n H 2.169326 0.468141 -0.619760\n H 3.017601 -0.856680 -2.525352\n H 4.976619 -0.740302 -0.374900\n H 4.522519 0.681980 -1.321484\n H 5.672517 -1.915970 -2.439655\n H 6.569728 -0.397335 -2.181653\n H 5.526004 -0.315757 -5.631766\n H 6.016899 -1.815894 -4.805643\n H 6.971021 -0.326634 -4.591405"
  },
  {
    "path": "test/qm7/5361.xyz",
    "content": "14\ncharge = 0\n C 0.915583 0.068049 -0.009114\n C 2.407572 -0.016208 0.065082\n N 2.874768 -0.831842 1.029430\n C 3.173963 0.700483 -0.803058\n C 4.611821 0.744997 -0.881426\n O 5.258717 -0.037315 0.040078\n O 5.254729 1.397123 -1.670435\n H 0.486573 -0.920726 -0.196819\n H 0.598696 0.739293 -0.804006\n H 0.506564 0.432477 0.937911\n H 2.238818 -1.323341 1.627097\n H 3.866409 -0.947924 1.150589\n H 2.674231 1.319879 -1.532913\n H 6.199544 0.096054 -0.135527"
  },
  {
    "path": "test/qm7/5362.xyz",
    "content": "16\ncharge = 0\n C 0.828610 0.079856 0.194604\n C 2.351322 0.041741 0.236024\n N 2.927388 0.506470 1.493249\n C 2.889636 -1.354517 -0.033500\n C 2.681523 -1.835554 -1.438439\n O 2.930511 -3.152900 -1.551727\n O 2.360797 -1.161072 -2.379744\n H 0.464880 1.093532 0.381056\n H 0.407167 -0.574392 0.965652\n H 0.446305 -0.239149 -0.777469\n H 2.735163 0.695621 -0.553149\n H 2.552665 -0.031826 2.267914\n H 2.660549 1.469291 1.660988\n H 2.458766 -2.089405 0.654954\n H 3.968987 -1.364560 0.152335\n H 2.812052 -3.375326 -2.485948"
  },
  {
    "path": "test/qm7/5363.xyz",
    "content": "16\ncharge = 0\n C 1.648166 -0.174008 1.063821\n C 3.090321 -0.250073 0.611483\n N 3.245011 0.335032 -0.710709\n C 4.597409 0.350741 -1.185869\n C 5.504220 1.363311 -0.515094\n O 6.796198 1.153934 -0.815504\n O 5.133372 2.274605 0.173278\n H 1.522046 -0.650035 2.038326\n H 0.991402 -0.669391 0.345739\n H 1.323555 0.866077 1.160199\n H 3.401561 -1.299010 0.546534\n H 3.736940 0.230321 1.362807\n H 2.883463 1.282253 -0.700422\n H 4.624098 0.580709 -2.258117\n H 5.045426 -0.641816 -1.084111\n H 7.302000 1.861850 -0.391472"
  },
  {
    "path": "test/qm7/5364.xyz",
    "content": "13\ncharge = 0\n C 0.212596 -0.523873 -0.699894\n C 1.421509 -0.270389 -0.180353\n N 1.749398 0.296286 1.027131\n C 0.883725 0.740945 1.994941\n N 1.172341 1.264496 3.110897\n C 2.608065 -0.634968 -0.984065\n O 3.736817 -0.448648 -0.606235\n H -0.722227 -0.301149 -0.204559\n H 0.160757 -0.981371 -1.679025\n H 2.747077 0.377244 1.181653\n H -0.166769 0.611821 1.737284\n H 2.180999 1.337816 3.249868\n H 2.383822 -1.094611 -1.964153"
  },
  {
    "path": "test/qm7/5365.xyz",
    "content": "13\ncharge = 0\n C 2.211674 1.373700 -0.063078\n C 3.375944 0.744151 0.064121\n N 3.456217 -0.629862 0.235078\n C 4.609277 -1.143599 0.347673\n N 4.771744 -2.493643 0.519285\n C 5.980088 -3.122365 0.648308\n O 6.108835 -4.307559 0.798393\n H 2.173783 2.446712 -0.195512\n H 1.280214 0.821334 -0.036121\n H 4.312730 1.308850 0.035891\n H 5.546716 -0.575925 0.319114\n H 3.936985 -3.064570 0.552700\n H 6.831102 -2.418814 0.599457"
  },
  {
    "path": "test/qm7/5366.xyz",
    "content": "13\ncharge = 0\n C 2.597288 0.875976 -0.548479\n C 2.297209 -0.141733 0.248085\n N 3.146606 -1.116316 0.803004\n C 2.538941 -2.097710 1.627523\n N 3.064757 -3.061638 2.233400\n C 4.502000 -1.109028 0.551732\n O 5.293749 -1.905862 0.987523\n H 1.794753 1.523332 -0.873378\n H 3.590080 1.114434 -0.903978\n H 1.266098 -0.293315 0.547069\n H 1.462711 -1.930432 1.701391\n H 4.070675 -3.099164 2.077950\n H 4.807313 -0.282424 -0.104641"
  },
  {
    "path": "test/qm7/5367.xyz",
    "content": "13\ncharge = 0\n C 1.054243 -0.038746 0.105640\n C 2.376793 -0.164768 0.041539\n N 3.245186 0.827112 -0.358474\n C 4.602066 0.735475 -0.436524\n N 5.402804 -0.222590 -0.181052\n C 5.237865 2.009030 -0.912156\n O 4.603256 2.991353 -1.189143\n H 0.447222 -0.870812 0.431368\n H 0.549093 0.882733 -0.160697\n H 2.854138 -1.099272 0.314448\n H 2.875889 1.729423 -0.629779\n H 4.933818 -1.067482 0.138371\n H 6.337637 1.953453 -0.981851"
  },
  {
    "path": "test/qm7/5368.xyz",
    "content": "19\ncharge = 0\n C 1.081355 -0.069473 -0.048738\n C 2.592539 0.105698 0.040184\n N 3.303736 -0.418376 -1.123784\n C 2.964014 1.587242 0.165138\n N 2.673108 2.320117 -1.058728\n C 3.133524 -0.646875 1.261674\n O 4.534341 -0.666458 1.268087\n H 0.676014 0.455452 -0.917544\n H 0.580781 0.309073 0.847990\n H 0.821471 -1.127031 -0.152248\n H 3.268008 0.280464 -1.860179\n H 2.866891 -1.264758 -1.468164\n H 4.038765 1.642688 0.349879\n H 2.460773 1.994451 1.053162\n H 3.227594 3.162606 -1.117911\n H 1.701643 2.597284 -1.105872\n H 2.723476 -1.670167 1.252651\n H 2.794492 -0.167468 2.185818\n H 4.765616 -0.758479 0.328574"
  },
  {
    "path": "test/qm7/5369.xyz",
    "content": "19\ncharge = 0\n C 2.979674 0.852700 1.464555\n C 2.737729 0.202443 0.107998\n N 3.365721 0.900187 -1.010943\n C 3.139809 -1.280421 0.077702\n N 2.870251 -1.913524 -1.207702\n C 4.612617 -1.530521 0.401578\n O 4.916378 -2.890545 0.251280\n H 2.558361 1.860878 1.488015\n H 4.048511 0.936588 1.679380\n H 2.520061 0.277477 2.273558\n H 1.659474 0.223015 -0.092094\n H 4.331242 1.123498 -0.799530\n H 2.896204 1.777226 -1.194732\n H 2.553757 -1.809011 0.837901\n H 3.075920 -1.238711 -1.939770\n H 1.895817 -2.169992 -1.293131\n H 4.837039 -1.250355 1.433633\n H 5.246973 -0.915561 -0.258314\n H 4.393854 -3.157681 -0.522386"
  },
  {
    "path": "test/qm7/5370.xyz",
    "content": "17\ncharge = 0\n C 0.843044 -0.052107 0.316754\n C 2.329818 0.030642 0.007154\n N 3.096737 -1.148865 0.401195\n C 2.564082 0.279133 -1.476400\n N 3.972634 0.361463 -1.755369\n C 4.506984 1.217006 -2.646121\n O 3.883100 1.992283 -3.337713\n H 0.677525 -0.214595 1.384412\n H 0.381141 -0.883466 -0.225301\n H 0.322039 0.865416 0.030418\n H 2.762101 0.877565 0.552047\n H 2.648935 -1.989665 0.050716\n H 3.132197 -1.234712 1.409137\n H 2.098226 1.211424 -1.798959\n H 2.098747 -0.531083 -2.056782\n H 4.567047 -0.243891 -1.209452\n H 5.610455 1.142451 -2.685247"
  },
  {
    "path": "test/qm7/5371.xyz",
    "content": "15\ncharge = 0\n C 2.644884 -0.751609 -0.775821\n C 3.886067 -0.021840 -0.307134\n N 3.659693 0.636990 0.955029\n C 4.631524 1.290997 1.462717\n N 5.884595 1.471239 0.988943\n C 4.361486 1.959893 2.769242\n O 5.187228 2.607662 3.357343\n H 2.820144 -1.249483 -1.732277\n H 1.814894 -0.052753 -0.895733\n H 2.346018 -1.503643 -0.043164\n H 4.193220 0.713944 -1.068857\n H 4.723250 -0.733970 -0.218024\n H 6.190983 1.074001 0.122193\n H 6.518182 2.026257 1.538956\n H 3.333332 1.800994 3.139197"
  },
  {
    "path": "test/qm7/5372.xyz",
    "content": "17\ncharge = 0\n C 2.361929 0.109596 0.158888\n C 3.809486 -0.319799 0.002323\n N 4.574790 0.672349 -0.709029\n C 5.206458 0.333258 -1.757886\n N 6.004576 1.231872 -2.390083\n C 6.175251 1.222067 -3.814970\n O 5.870097 2.524891 -1.899220\n H 1.802979 -0.621095 0.748454\n H 1.878256 0.208651 -0.815678\n H 2.303630 1.076551 0.662745\n H 3.856689 -1.300537 -0.496761\n H 4.251416 -0.451547 0.997167\n H 5.207983 -0.665853 -2.204703\n H 6.280574 0.186327 -4.141029\n H 7.086468 1.763367 -4.071630\n H 5.326798 1.686524 -4.331907\n H 5.260029 2.376470 -1.141491"
  },
  {
    "path": "test/qm7/5373.xyz",
    "content": "15\ncharge = 0\n C 3.251597 -0.425338 -1.404750\n C 4.174532 -0.371695 -0.205915\n N 3.871095 0.781564 0.623935\n C 4.556434 0.960584 1.662764\n N 4.326197 2.032868 2.498392\n C 5.027245 2.291666 3.640153\n O 4.821188 3.230149 4.363942\n H 3.477865 -1.291712 -2.030440\n H 3.357519 0.476394 -2.011157\n H 2.209999 -0.492615 -1.084402\n H 5.217319 -0.327478 -0.546142\n H 4.071745 -1.294892 0.379125\n H 5.374590 0.311546 2.000277\n H 3.583904 2.670870 2.243430\n H 5.815480 1.540479 3.831998"
  },
  {
    "path": "test/qm7/5374.xyz",
    "content": "15\ncharge = 0\n C 3.398668 -1.069900 1.087180\n C 3.207814 0.264768 0.388799\n N 3.421152 1.398951 1.271653\n C 2.416466 1.873599 2.103539\n N 1.233537 1.453507 2.239565\n C 4.655457 2.001424 1.298818\n O 5.598622 1.659435 0.633986\n H 3.210907 -1.887139 0.387879\n H 2.718850 -1.183586 1.933882\n H 4.422500 -1.164713 1.452469\n H 2.204318 0.352334 -0.035888\n H 3.923321 0.371340 -0.426456\n H 2.740939 2.728406 2.699005\n H 1.028761 0.651910 1.645884\n H 4.693197 2.848745 2.005285"
  },
  {
    "path": "test/qm7/5375.xyz",
    "content": "17\ncharge = 0\n C 3.147343 -1.473919 0.167472\n C 2.518521 -0.423842 1.055305\n N 3.245234 0.840362 1.034707\n C 2.524368 1.905287 1.704598\n N 4.521503 0.706644 1.549231\n C 5.624326 0.930722 0.794534\n O 6.756870 0.835335 1.202093\n H 2.550116 -2.387806 0.187167\n H 4.155663 -1.726890 0.499632\n H 3.205086 -1.121792 -0.864468\n H 2.426293 -0.801783 2.089573\n H 1.504555 -0.203764 0.711282\n H 1.556238 2.042782 1.220330\n H 3.090861 2.832689 1.621639\n H 2.349615 1.694079 2.772860\n H 4.651704 0.451457 2.524601\n H 5.354224 1.210030 -0.239367"
  },
  {
    "path": "test/qm7/5376.xyz",
    "content": "17\ncharge = 0\n C 1.130266 -0.152664 0.498591\n C 2.488843 -0.122115 -0.168299\n N 3.507469 -0.611919 0.721457\n C 4.813232 -0.726112 0.368578\n N 5.375286 -0.348361 -0.713900\n C 5.685072 -1.329537 1.449044\n O 5.008032 -2.260047 2.272481\n H 0.364197 0.227357 -0.178774\n H 1.122743 0.464940 1.399724\n H 0.851595 -1.172030 0.779039\n H 2.730606 0.905654 -0.466510\n H 2.468201 -0.718912 -1.091250\n H 3.232254 -1.099235 1.559386\n H 4.717435 0.099941 -1.348203\n H 6.019189 -0.526439 2.111302\n H 6.567869 -1.756704 0.968046\n H 4.923622 -3.084927 1.787498"
  },
  {
    "path": "test/qm7/5377.xyz",
    "content": "17\ncharge = 0\n C 1.318122 -0.013774 0.234031\n C 2.776619 -0.287007 -0.089951\n N 3.294774 0.684634 -1.021399\n C 4.240925 1.422730 -0.638222\n N 4.699452 2.472141 -1.411750\n O 6.069507 2.699459 -1.254303\n C 6.290086 4.054352 -0.921453\n H 0.914501 -0.792454 0.885795\n H 0.724047 0.014947 -0.681464\n H 1.205824 0.948795 0.738471\n H 2.857675 -1.275173 -0.556350\n H 3.366558 -0.318751 0.840503\n H 4.745838 1.352160 0.333158\n H 4.482399 2.354069 -2.396017\n H 7.370159 4.159540 -0.811686\n H 5.794323 4.318347 0.017374\n H 5.936990 4.721488 -1.714528"
  },
  {
    "path": "test/qm7/5378.xyz",
    "content": "17\ncharge = 0\n C 1.712250 -1.011640 0.542276\n C 2.752483 -0.414892 -0.381594\n N 3.471930 0.638635 0.279975\n C 4.465170 1.349362 -0.316882\n N 4.930176 1.239178 -1.495560\n O 4.947444 2.263142 0.546845\n C 5.994999 3.080235 0.053810\n H 1.168424 -1.810725 0.036749\n H 0.986440 -0.256937 0.855622\n H 2.177675 -1.434849 1.436052\n H 2.264320 -0.027091 -1.285589\n H 3.448941 -1.198502 -0.708397\n H 3.244243 0.876101 1.228988\n H 4.460897 0.507825 -2.016332\n H 6.855722 2.475411 -0.236507\n H 6.256439 3.748509 0.872939\n H 5.665856 3.651227 -0.816003"
  },
  {
    "path": "test/qm7/5379.xyz",
    "content": "12\ncharge = 0\n C 0.986169 -0.064772 -0.012995\n C 2.315322 0.083664 0.036526\n N 3.024835 0.745761 -0.963391\n C 4.372005 0.957023 -1.019979\n O 4.908887 1.542326 -1.927346\n C 3.067808 -0.437890 1.131306\n C 3.676628 -0.886778 2.064318\n H 0.404999 0.327021 -0.838980\n H 0.469338 -0.583534 0.779865\n H 2.496688 1.116552 -1.739967\n H 4.910385 0.537004 -0.156361\n H 4.214446 -1.286075 2.892105"
  },
  {
    "path": "test/qm7/5380.xyz",
    "content": "14\ncharge = 0\n C 0.944917 1.532068 1.349660\n C 2.141579 1.052204 1.025638\n N 3.344271 1.602486 1.429144\n C 4.564193 1.081186 1.076190\n O 4.675141 0.094003 0.380476\n C 5.719467 1.836065 1.623598\n C 6.961004 1.449348 1.366008\n H 0.051022 1.041477 0.992129\n H 0.820281 2.412999 1.970201\n H 2.273236 0.173244 0.406577\n H 3.324530 2.424758 2.009563\n H 5.522633 2.710282 2.238426\n H 7.133402 0.573660 0.749833\n H 7.817733 1.985500 1.755256"
  },
  {
    "path": "test/qm7/5381.xyz",
    "content": "12\ncharge = 0\n C 0.890370 -0.044910 -0.022943\n C 2.217811 -0.091175 0.003141\n N 3.043863 0.820092 -0.632884\n C 4.408472 0.745491 -0.587501\n O 5.023202 -0.112395 0.004734\n C 5.063785 1.809856 -1.328954\n C 5.635671 2.675609 -1.932257\n H 0.314496 -0.794778 0.499988\n H 0.345689 0.726755 -0.555908\n H 2.768191 -0.858656 0.533166\n H 2.632113 1.576582 -1.155746\n H 6.155036 3.438629 -2.464235"
  },
  {
    "path": "test/qm7/5382.xyz",
    "content": "18\ncharge = 0\n C 0.751407 -0.348784 0.029651\n C 2.211549 0.083008 0.169648\n N 3.084354 -0.504271 -0.843297\n C 2.305018 1.607291 -0.031351\n O 3.626768 2.058288 -0.037402\n C 2.700675 -0.269848 1.545725\n C 3.828999 -0.892774 1.850688\n H 0.367046 -0.081854 -0.959045\n H 0.118633 0.135526 0.778783\n H 0.656812 -1.429787 0.156227\n H 2.665728 -0.403810 -1.761078\n H 3.211873 -1.495078 -0.675920\n H 1.769632 2.124209 0.770287\n H 1.796283 1.852719 -0.979302\n H 4.133144 1.343896 -0.450987\n H 2.034730 0.042873 2.347331\n H 4.539998 -1.200504 1.092255\n H 4.091351 -1.096981 2.881978"
  },
  {
    "path": "test/qm7/5383.xyz",
    "content": "16\ncharge = 0\n C 1.005428 0.167076 -0.073266\n C 2.532974 0.091390 -0.035650\n N 3.170689 1.347269 0.384016\n C 2.976397 -0.969525 0.990200\n O 4.360680 -0.989066 1.151349\n C 3.037805 -0.255235 -1.364795\n C 3.419989 -0.536200 -2.466883\n H 0.622952 0.441985 0.913856\n H 0.571902 -0.794997 -0.354541\n H 0.676416 0.914586 -0.797017\n H 2.632285 1.775441 1.128935\n H 3.217122 2.003663 -0.384288\n H 2.651922 -1.960857 0.665889\n H 2.462559 -0.737737 1.938486\n H 4.630783 -0.060045 1.094510\n H 3.771396 -0.794947 -3.437701"
  },
  {
    "path": "test/qm7/5384.xyz",
    "content": "18\ncharge = 0\n C 1.104475 -0.684062 -0.316731\n C 2.509523 -0.144969 -0.102131\n N 3.294760 0.028835 -1.318265\n C 2.557720 1.196409 0.657910\n O 3.898923 1.572987 0.811744\n C 1.725040 2.259010 -0.003386\n C 2.205959 3.387987 -0.503229\n H 1.142181 -1.692812 -0.735244\n H 0.540554 -0.057037 -1.011917\n H 0.547034 -0.734168 0.623467\n H 3.066244 -0.849787 0.524905\n H 2.782223 0.574453 -2.002151\n H 3.531585 -0.859306 -1.738973\n H 2.148877 1.021917 1.662047\n H 4.325978 1.272127 -0.007065\n H 0.655506 2.065155 -0.047952\n H 3.263850 3.615540 -0.439731\n H 1.556178 4.122730 -0.964396"
  },
  {
    "path": "test/qm7/5385.xyz",
    "content": "16\ncharge = 0\n C 0.918171 0.111401 0.162822\n C 2.434671 0.062462 0.109165\n N 3.020058 -1.263402 0.259709\n C 3.015398 0.657466 -1.186383\n O 4.417411 0.625549 -1.129507\n C 2.501076 -0.046572 -2.369289\n C 2.083189 -0.641849 -3.325185\n H 0.558062 -0.261019 1.124805\n H 0.482091 -0.502986 -0.628960\n H 0.548229 1.133162 0.038317\n H 2.848443 0.681969 0.911626\n H 2.559832 -1.925515 -0.355577\n H 2.926409 -1.603123 1.207207\n H 2.717464 1.708894 -1.256305\n H 4.618013 -0.235346 -0.727933\n H 1.726583 -1.155691 -4.186612"
  },
  {
    "path": "test/qm7/5386.xyz",
    "content": "18\ncharge = 0\n C 0.550767 0.216321 0.011210\n C 2.048411 0.162495 0.275738\n N 2.411537 -0.222908 1.633378\n C 2.758377 -0.796975 -0.661025\n O 2.519644 -0.399885 -1.995126\n C 3.083735 -1.144055 -2.961763\n C 3.847919 -2.224172 -2.827052\n H 0.067785 0.930632 0.682853\n H 0.097998 -0.766472 0.180711\n H 0.337050 0.513217 -1.017393\n H 2.474843 1.156499 0.100167\n H 1.932358 -1.078840 1.892490\n H 2.109708 0.485044 2.290807\n H 2.387204 -1.821635 -0.509511\n H 3.832488 -0.790429 -0.447570\n H 2.832519 -0.742505 -3.938028\n H 4.120343 -2.648731 -1.870788\n H 4.223194 -2.707103 -3.718407"
  },
  {
    "path": "test/qm7/5387.xyz",
    "content": "16\ncharge = 0\n C 1.139098 -0.092000 -0.000644\n C 2.445368 0.693155 -0.063133\n N 2.573240 1.398619 -1.332353\n C 2.956207 0.783027 -2.468923\n O 3.190130 -0.400227 -2.572193\n C 2.549169 1.676663 1.060751\n C 3.494612 1.664378 1.987520\n H 1.084424 -0.789427 -0.837263\n H 0.280234 0.582813 -0.048509\n H 1.081980 -0.656979 0.931892\n H 3.280587 -0.010892 -0.005843\n H 2.452498 2.397110 -1.349197\n H 3.038610 1.485028 -3.320704\n H 1.759677 2.427332 1.109170\n H 4.289249 0.925014 1.974834\n H 3.506415 2.386785 2.795386"
  },
  {
    "path": "test/qm7/5388.xyz",
    "content": "14\ncharge = 0\n C 1.044352 -0.413062 0.435758\n C 2.445789 0.067648 0.063365\n N 2.487801 0.653180 -1.266554\n C 2.712253 -0.095193 -2.366982\n O 2.879987 -1.293258 -2.364794\n C 2.967615 1.021325 1.035705\n C 3.366882 1.816443 1.840765\n H 0.707868 -1.144515 -0.299914\n H 0.344484 0.424178 0.457318\n H 1.054733 -0.881463 1.421179\n H 3.110065 -0.802181 0.027568\n H 2.368474 1.647357 -1.362248\n H 2.728783 0.511363 -3.291423\n H 3.731704 2.513486 2.557947"
  },
  {
    "path": "test/qm7/5390.xyz",
    "content": "16\ncharge = 0\n C 2.564687 0.292753 -1.554154\n C 2.674639 -0.015808 -0.070470\n N 3.233945 1.072284 0.696214\n C 4.547118 1.125680 1.038294\n O 5.337092 0.239315 0.770692\n C 4.933375 2.357829 1.780485\n C 6.183289 2.543784 2.178365\n H 2.137581 -0.558348 -2.089967\n H 3.550349 0.502023 -1.973647\n H 1.923166 1.159428 -1.734605\n H 3.330321 -0.872880 0.088008\n H 1.693165 -0.265350 0.343466\n H 2.656283 1.869951 0.897647\n H 4.165304 3.098845 1.987139\n H 6.931430 1.789096 1.961060\n H 6.484756 3.432396 2.719482"
  },
  {
    "path": "test/qm7/5391.xyz",
    "content": "14\ncharge = 0\n C 0.857887 -0.228436 0.376923\n C 2.319535 0.046956 0.068316\n N 2.526049 1.285967 -0.647325\n C 2.634845 1.331997 -1.995652\n O 2.615257 0.358925 -2.721090\n C 2.793095 2.683186 -2.521021\n C 2.921895 3.781620 -2.987414\n H 0.755851 -1.171698 0.918574\n H 0.279299 -0.299595 -0.545733\n H 0.425527 0.563091 0.994214\n H 2.729186 -0.746859 -0.557536\n H 2.908529 0.082018 0.988876\n H 2.502838 2.159637 -0.149346\n H 3.037607 4.750080 -3.415386"
  },
  {
    "path": "test/qm7/5392.xyz",
    "content": "11\ncharge = 0\n C 0.737797 0.000562 0.073413\n C 2.064519 -0.031214 -0.079240\n N 2.711390 0.065790 -1.302740\n C 4.063267 0.040246 -1.527779\n O 4.541353 0.130874 -2.627340\n C 2.899768 -0.173867 1.077472\n N 3.550775 -0.288994 2.019337\n H 0.076383 0.107156 -0.777476\n H 0.302610 -0.080503 1.057996\n H 2.136563 0.166701 -2.127042\n H 4.656784 -0.071049 -0.605791"
  },
  {
    "path": "test/qm7/5393.xyz",
    "content": "11\ncharge = 0\n C 1.014348 -0.065475 0.124412\n C 2.340347 -0.052104 0.075778\n N 3.097767 1.106198 -0.050979\n C 4.455161 1.095011 -0.098635\n O 5.159608 0.119146 -0.040061\n C 5.022013 2.446685 -0.235380\n N 5.485254 3.493194 -0.342115\n H 0.488605 -1.004130 0.223986\n H 0.420871 0.840278 0.067750\n H 2.943446 -0.949260 0.131357\n H 2.627482 1.996369 -0.110711"
  },
  {
    "path": "test/qm7/5394.xyz",
    "content": "19\ncharge = 0\n C 3.364179 1.168237 -1.056488\n C 2.735814 0.261415 -0.003401\n N 1.278495 0.256831 -0.025357\n C 3.189527 -1.188110 -0.115913\n O 2.796470 -1.691164 -1.374327\n C 4.683786 -1.398564 0.067702\n N 4.975949 -2.809154 -0.159157\n H 2.953980 2.177978 -0.971211\n H 3.149256 0.792208 -2.058799\n H 4.449111 1.249147 -0.944075\n H 3.044869 0.608877 0.991157\n H 0.965471 -0.202549 -0.873790\n H 0.923331 1.204911 -0.051430\n H 2.662737 -1.740110 0.680698\n H 3.333657 -2.487305 -1.499717\n H 4.993697 -1.028393 1.055236\n H 5.223782 -0.824055 -0.689151\n H 4.710479 -3.370139 0.640985\n H 5.959910 -2.964750 -0.328062"
  },
  {
    "path": "test/qm7/5395.xyz",
    "content": "13\ncharge = 0\n C 0.942139 0.297141 -0.548694\n C 2.355948 0.127658 0.000817\n N 2.399442 0.062622 1.444906\n C 2.813737 1.117668 2.188395\n O 3.167587 2.179627 1.736393\n C 3.000742 -1.058228 -0.568585\n N 3.474448 -2.005966 -1.013945\n H 0.513592 1.215983 -0.147765\n H 0.310127 -0.545787 -0.263904\n H 0.961520 0.360955 -1.637598\n H 2.956370 1.002168 -0.269331\n H 2.120370 -0.785716 1.908880\n H 2.790569 0.900375 3.271021"
  },
  {
    "path": "test/qm7/5396.xyz",
    "content": "17\ncharge = 0\n C 1.187185 -0.686914 0.294127\n C 2.373185 0.210357 -0.017157\n N 3.426310 0.116540 0.962813\n C 4.539589 -0.615749 0.774661\n O 4.803940 -1.232915 -0.240937\n C 5.485105 -0.643719 1.969005\n N 5.175109 0.347578 2.987102\n H 0.413717 -0.577310 -0.470012\n H 0.742677 -0.436750 1.260995\n H 1.496232 -1.733615 0.320092\n H 2.051326 1.253878 -0.090220\n H 2.814789 -0.068593 -0.975374\n H 3.331852 0.528845 1.880577\n H 6.500148 -0.582733 1.561385\n H 5.386946 -1.643056 2.402005\n H 5.635323 1.227321 2.793563\n H 5.476485 0.043634 3.901975"
  },
  {
    "path": "test/qm7/5397.xyz",
    "content": "13\ncharge = 0\n C 0.758116 -0.251404 0.531888\n C 2.194779 0.008854 0.116092\n N 2.305104 0.976903 -0.956551\n C 2.457950 0.609705 -2.242299\n O 2.557501 -0.519193 -2.660787\n C 2.508436 1.765070 -3.160594\n N 2.545731 2.648380 -3.894995\n H 0.729037 -0.980621 1.344288\n H 0.180642 -0.648614 -0.304607\n H 0.272944 0.662605 0.882720\n H 2.661500 -0.908811 -0.243063\n H 2.784320 0.372971 0.961289\n H 2.192250 1.957045 -0.754992"
  },
  {
    "path": "test/qm7/5398.xyz",
    "content": "12\ncharge = 0\n C 0.458600 1.425472 -0.142129\n C 1.277614 0.367670 -0.120602\n N 1.054786 -0.876106 0.442807\n C -0.056936 -1.296792 1.104656\n O -1.044129 -0.634341 1.306603\n C 2.601960 0.472696 -0.760446\n O 3.394399 -0.436163 -0.782217\n H -0.522408 1.412931 0.307723\n H 0.806765 2.325656 -0.634605\n H 1.828646 -1.518885 0.330831\n H 0.045183 -2.342238 1.447212\n H 2.819411 1.453009 -1.223324"
  },
  {
    "path": "test/qm7/5399.xyz",
    "content": "12\ncharge = 0\n C 1.364467 -0.305496 -0.478959\n C 2.576947 0.229623 -0.481623\n N 3.178570 0.862343 -1.585133\n C 2.423947 1.522765 -2.553109\n O 2.874888 1.991401 -3.560339\n C 4.573121 0.926805 -1.647061\n O 5.287698 0.423801 -0.825889\n H 0.977048 -0.733018 0.435622\n H 0.730883 -0.351609 -1.356055\n H 3.221682 0.206014 0.388068\n H 1.359942 1.583008 -2.275888\n H 4.919308 1.491962 -2.521453"
  },
  {
    "path": "test/qm7/5400.xyz",
    "content": "12\ncharge = 0\n C 1.086100 0.403653 -0.249988\n C 2.308308 -0.023485 0.046653\n N 3.144182 -0.672729 -0.846135\n C 4.387582 -1.104022 -0.534327\n O 4.944094 -0.993191 0.536406\n C 5.087554 -1.784530 -1.703321\n O 4.581818 -1.919389 -2.782369\n H 0.491352 0.903363 0.501148\n H 0.648835 0.270581 -1.233267\n H 2.753858 0.104679 1.025806\n H 2.840741 -0.851567 -1.794032\n H 6.104865 -2.139753 -1.456975"
  },
  {
    "path": "test/qm7/5401.xyz",
    "content": "18\ncharge = 0\n C 1.040301 -0.013954 0.332318\n C 2.539743 0.069126 0.075519\n N 3.285885 -1.070020 0.612120\n C 2.824139 0.132613 -1.419355\n O 2.434097 -1.095851 -2.010113\n C 3.120859 1.322258 0.741417\n O 4.520764 1.335707 0.682853\n H 0.607770 -0.870045 -0.188296\n H 0.528625 0.889327 -0.013412\n H 0.840762 -0.121141 1.402396\n H 3.190184 -1.859314 -0.016393\n H 2.913366 -1.347564 1.512544\n H 3.892934 0.318978 -1.566836\n H 2.260427 0.969606 -1.851440\n H 2.810038 -1.146296 -2.890734\n H 2.766779 1.353866 1.784662\n H 2.750039 2.224481 0.244719\n H 4.767308 0.403804 0.801911"
  },
  {
    "path": "test/qm7/5402.xyz",
    "content": "18\ncharge = 0\n C 1.348074 0.713336 1.083389\n C 2.490282 0.031994 0.336319\n N 3.176637 -0.992708 1.111882\n C 2.045710 -0.615639 -0.968899\n O 1.101328 -1.623158 -0.669334\n C 1.462163 0.349511 -1.981279\n O 1.036315 -0.347127 -3.141253\n H 1.710332 1.106803 2.036667\n H 0.546651 0.000512 1.287366\n H 0.926698 1.553598 0.524436\n H 3.237608 0.790010 0.068146\n H 2.546279 -1.774075 1.256299\n H 3.422676 -0.635512 2.027036\n H 2.945642 -1.076246 -1.410847\n H 0.678784 -1.858808 -1.502881\n H 2.188516 1.134325 -2.227815\n H 0.564250 0.824005 -1.581028\n H 1.815835 -0.646231 -3.617812"
  },
  {
    "path": "test/qm7/5403.xyz",
    "content": "16\ncharge = 0\n C 0.948169 0.379783 -1.502073\n C 2.363416 0.396952 -0.934806\n N 3.063754 1.664715 -1.081431\n C 2.396151 -0.018542 0.521984\n O 1.679758 0.942469 1.318727\n C 0.647700 0.510471 2.040504\n O 0.239137 -0.611210 2.109988\n H 0.961956 0.632978 -2.564849\n H 0.317519 1.113113 -0.992668\n H 0.481116 -0.602996 -1.394377\n H 2.957323 -0.361466 -1.460360\n H 2.578567 2.385600 -0.558881\n H 3.065920 1.956215 -2.051184\n H 3.423980 -0.011661 0.887237\n H 1.950708 -1.002266 0.667689\n H 0.213835 1.363925 2.582498"
  },
  {
    "path": "test/qm7/5404.xyz",
    "content": "14\ncharge = 0\n C 1.046918 0.207105 0.068755\n C 2.507116 -0.051214 -0.303214\n N 2.785602 -1.425299 -0.610940\n C 2.899994 -2.367080 0.347166\n O 2.709015 -2.174555 1.527292\n C 2.891757 0.801789 -1.480275\n O 3.316037 0.367065 -2.516254\n H 0.798894 -0.371596 0.957782\n H 0.383961 -0.090307 -0.746337\n H 0.884254 1.265288 0.287031\n H 3.130607 0.265757 0.545469\n H 3.067691 -1.625510 -1.559542\n H 3.185069 -3.354183 -0.060501\n H 2.732485 1.889131 -1.334833"
  },
  {
    "path": "test/qm7/5405.xyz",
    "content": "14\ncharge = 0\n C 1.056985 -0.145762 0.241600\n C 2.467993 0.130675 -0.240634\n N 2.491006 0.963122 -1.437296\n C 2.539633 2.335751 -1.326497\n O 2.569859 2.931097 -0.283825\n C 2.448995 0.382752 -2.686382\n O 2.396629 -0.801050 -2.882361\n H 1.088737 -0.770448 1.136451\n H 0.481648 -0.674742 -0.520174\n H 0.542856 0.782990 0.495189\n H 2.979508 -0.797655 -0.495273\n H 3.040858 0.660917 0.520197\n H 2.551566 2.838714 -2.309211\n H 2.472136 1.128719 -3.499903"
  },
  {
    "path": "test/qm7/5406.xyz",
    "content": "16\ncharge = 0\n C 1.953107 1.127930 -0.345331\n C 2.617158 -0.197542 -0.020328\n N 3.482774 -0.118220 1.131444\n C 4.805133 -0.369192 1.082047\n O 5.423659 -0.675071 0.080381\n C 5.518619 -0.269868 2.423154\n O 4.747601 0.284137 3.469433\n H 1.298827 1.023118 -1.213839\n H 2.701112 1.890841 -0.570579\n H 1.342706 1.484128 0.489127\n H 3.244089 -0.530382 -0.848773\n H 1.858246 -0.969582 0.147398\n H 3.102463 0.084777 2.042768\n H 6.452516 0.274273 2.256277\n H 5.787193 -1.287244 2.719128\n H 4.853899 1.237897 3.456283"
  },
  {
    "path": "test/qm7/5407.xyz",
    "content": "14\ncharge = 0\n C 1.614035 0.173430 1.098197\n C 2.521898 0.133025 -0.117997\n N 1.787434 0.082461 -1.360178\n C 1.762500 -0.987319 -2.166399\n O 2.349020 -2.040343 -2.009033\n C 0.884386 -0.790490 -3.399526\n O 0.263642 0.212156 -3.617138\n H 2.209799 0.220620 2.012392\n H 0.986974 -0.718922 1.143225\n H 0.961158 1.049798 1.078889\n H 3.154142 -0.755758 -0.098322\n H 3.180771 1.006977 -0.130737\n H 1.216666 0.863486 -1.649793\n H 0.876696 -1.669000 -4.071490"
  },
  {
    "path": "test/qm7/5408.xyz",
    "content": "13\ncharge = 0\n C 2.459701 0.386316 -0.993484\n C 2.042946 0.114829 0.233494\n N 2.856687 -0.274292 1.311932\n C 2.256744 -0.518895 2.525674\n O 2.807321 -0.857830 3.542362\n N 4.187666 -0.367701 1.025519\n C 5.040115 -0.708995 1.903670\n H 1.735187 0.676666 -1.741430\n H 3.503436 0.325532 -1.266608\n H 0.995553 0.177013 0.503314\n H 1.165178 -0.363240 2.462139\n H 6.065114 -0.744760 1.545283\n H 4.817560 -0.953934 2.934915"
  },
  {
    "path": "test/qm7/5409.xyz",
    "content": "17\ncharge = 0\n C 0.809466 -0.145933 -0.014657\n C 2.317953 0.044400 -0.091922\n N 2.756165 1.433199 -0.042694\n C 3.043998 -0.686858 1.021678\n O 2.736995 -2.068729 0.923315\n N 3.308738 -2.749884 1.965129\n C 3.101599 -3.995450 1.893100\n H 0.314571 0.377596 -0.836742\n H 0.422055 0.258819 0.926317\n H 0.535434 -1.201612 -0.065631\n H 2.678294 -0.370414 -1.040368\n H 2.364811 1.892689 0.772836\n H 2.411324 1.937369 -0.849986\n H 2.723316 -0.311116 2.001791\n H 4.121783 -0.531248 0.926353\n H 3.519776 -4.602187 2.686789\n H 2.535112 -4.453562 1.083381"
  },
  {
    "path": "test/qm7/5410.xyz",
    "content": "15\ncharge = 0\n C 2.045042 1.804043 0.859176\n C 2.005732 0.313579 0.565654\n N 2.617829 -0.492306 1.604078\n C 1.839214 -1.127096 2.540068\n O 0.636607 -1.059300 2.578747\n N 3.944329 -0.691964 1.736916\n C 4.764311 -0.158572 0.927631\n H 1.592876 2.357913 0.033755\n H 3.063345 2.172363 0.995603\n H 1.479587 2.024678 1.765902\n H 2.494421 0.076523 -0.384174\n H 0.972595 -0.028796 0.501611\n H 2.461393 -1.702197 3.243395\n H 5.813353 -0.376557 1.090516\n H 4.492746 0.489780 0.096122"
  },
  {
    "path": "test/qm7/5411.xyz",
    "content": "17\ncharge = 0\n C 0.942735 0.220863 -0.434503\n C 2.404280 0.003315 -0.105939\n N 3.201945 0.047292 -1.309473\n C 4.555622 -0.123504 -1.261393\n O 5.150636 -0.319010 -0.215381\n N 5.202173 -0.061482 -2.462815\n C 6.631004 -0.228127 -2.528926\n H 0.341169 0.187477 0.474922\n H 0.568184 -0.553196 -1.110206\n H 0.782189 1.195224 -0.904476\n H 2.543974 -0.960982 0.392389\n H 2.755433 0.766376 0.595579\n H 2.736662 0.206873 -2.184555\n H 4.690331 0.100346 -3.309373\n H 6.935941 -1.205283 -2.146831\n H 7.148376 0.535126 -1.942760\n H 6.945227 -0.144487 -3.569360"
  },
  {
    "path": "test/qm7/5412.xyz",
    "content": "16\ncharge = 0\n C 1.994750 1.547058 -0.145286\n C 2.477839 0.119068 0.041990\n N 3.109583 -0.433709 -1.131872\n C 4.448377 -0.382823 -1.314485\n O 5.257857 0.005323 -0.505687\n O 4.768313 -0.848375 -2.541324\n C 6.159804 -0.864924 -2.823917\n H 1.522445 1.914317 0.769157\n H 1.261185 1.615654 -0.952964\n H 2.831923 2.205256 -0.385629\n H 1.645796 -0.532477 0.324391\n H 3.215022 0.073072 0.844565\n H 2.550226 -0.695572 -1.924999\n H 6.250879 -1.243701 -3.840168\n H 6.690062 -1.518029 -2.129017\n H 6.583019 0.138271 -2.754653"
  },
  {
    "path": "test/qm7/5413.xyz",
    "content": "15\ncharge = 0\n C 1.317007 0.963193 -0.234519\n C 2.532461 0.194240 0.170334\n N 2.807204 -0.148190 1.369165\n N 1.907564 0.128657 2.345598\n C 3.512017 -0.236557 -0.850181\n C 3.123825 -0.636337 -2.203900\n O 3.716289 0.626016 -1.966687\n H 1.242920 1.904226 0.323194\n H 0.404460 0.392343 -0.032958\n H 1.352309 1.222878 -1.291536\n H 1.323154 0.945430 2.200793\n H 2.357728 0.133857 3.246732\n H 4.416833 -0.666265 -0.428180\n H 2.075283 -0.613787 -2.492757\n H 3.741437 -1.350995 -2.742579"
  },
  {
    "path": "test/qm7/5414.xyz",
    "content": "17\ncharge = 0\n C 0.957546 0.980278 -0.393155\n C 2.398233 0.664481 -0.218038\n N 3.173214 1.427676 0.435771\n N 4.498761 1.134920 0.505486\n C 5.176887 1.676798 1.670207\n C 5.095238 3.190411 1.726058\n O 3.815529 3.662373 2.064176\n H 0.708866 1.098269 -1.452867\n H 0.703569 1.901981 0.130218\n H 0.329512 0.170911 -0.008246\n H 2.787111 -0.249557 -0.686095\n H 4.708787 0.154917 0.334887\n H 6.225856 1.379457 1.583506\n H 4.781259 1.264360 2.610249\n H 5.432722 3.596296 0.760784\n H 5.781311 3.551061 2.497749\n H 3.198590 3.169289 1.503710"
  },
  {
    "path": "test/qm7/5415.xyz",
    "content": "15\ncharge = 0\n C 1.053133 0.482649 -0.795811\n C 2.498095 0.224308 -0.596659\n N 3.245857 -0.123948 -1.563004\n N 4.565733 -0.318489 -1.162365\n C 5.340740 -0.567542 -2.136378\n C 6.793279 -0.811489 -1.904396\n O 7.210221 -2.037720 -2.470847\n H 0.807496 1.509606 -0.507623\n H 0.458090 -0.173105 -0.152477\n H 0.771927 0.322362 -1.835890\n H 2.925433 0.340112 0.404244\n H 4.959682 -0.631748 -3.159667\n H 7.003140 -0.752459 -0.830828\n H 7.380043 -0.037691 -2.408954\n H 6.741640 -2.746834 -2.022144"
  },
  {
    "path": "test/qm7/5416.xyz",
    "content": "13\ncharge = 0\n C 0.370766 -0.305061 0.041251\n C 1.684613 0.318854 0.303258\n N 2.764806 -0.211307 -0.117214\n N 3.872603 0.537231 0.239001\n C 4.969150 0.035633 -0.169650\n C 6.213057 0.756626 0.157183\n O 7.301865 0.370612 -0.180512\n H -0.272702 0.390056 -0.507359\n H -0.138937 -0.518743 0.986096\n H 0.483507 -1.225713 -0.529172\n H 1.728396 1.254204 0.869168\n H 5.023035 -0.891442 -0.742684\n H 6.064722 1.685840 0.740825"
  },
  {
    "path": "test/qm7/5417.xyz",
    "content": "15\ncharge = 0\n C 1.389834 -0.699456 -0.664189\n C 2.834079 -0.422264 -0.450041\n N 3.424602 -0.884209 0.576725\n N 4.739627 -0.631413 0.770491\n C 5.543856 0.147991 -0.132171\n C 5.281252 -1.173611 1.906478\n O 6.434061 -1.053019 2.239301\n H 0.820171 0.233374 -0.719972\n H 0.995069 -1.308532 0.148301\n H 1.232021 -1.223490 -1.611973\n H 3.350150 0.182178 -1.198693\n H 5.154556 1.166665 -0.221979\n H 5.571828 -0.310144 -1.125473\n H 6.548870 0.177531 0.283682\n H 4.519615 -1.734702 2.470106"
  },
  {
    "path": "test/qm7/5418.xyz",
    "content": "15\ncharge = 0\n C 0.754911 -2.099538 2.047301\n C 2.063110 -1.603593 1.552270\n N 3.128990 -1.785049 2.217851\n N 4.280870 -1.308652 1.710238\n C 5.490161 -1.447521 2.343138\n C 5.476159 -2.171548 3.656874\n O 6.488063 -0.993989 1.826025\n H 0.308285 -2.798098 1.332812\n H 0.046494 -1.273993 2.168060\n H 0.879040 -2.603288 3.005420\n H 2.083421 -1.073480 0.591356\n H 4.297188 -0.818374 0.820784\n H 4.823292 -1.664300 4.369140\n H 6.495160 -2.203780 4.034680\n H 5.084665 -3.182888 3.535051"
  },
  {
    "path": "test/qm7/5419.xyz",
    "content": "15\ncharge = 0\n C 5.087432 -1.728349 3.042429\n C 5.154165 -0.727370 1.945811\n N 5.394747 0.497804 2.190667\n N 5.447675 1.370093 1.182869\n C 5.715594 2.730966 1.459303\n C 5.734862 3.549399 0.208956\n O 5.546387 3.105798 -0.891760\n H 5.830774 -2.520332 2.903055\n H 4.107730 -2.216518 3.075513\n H 5.268986 -1.243203 4.001672\n H 4.990274 -1.072750 0.917105\n H 5.302727 1.093529 0.220732\n H 6.687437 2.885652 1.957932\n H 4.969011 3.188979 2.130024\n H 5.941010 4.627602 0.367391"
  },
  {
    "path": "test/qm7/5420.xyz",
    "content": "17\ncharge = 0\n C 1.486561 -0.170021 -1.277852\n C 2.843016 -0.605240 -0.796841\n N 3.306297 -1.796696 -0.883267\n N 3.581930 0.380235 -0.232468\n C 4.807784 0.160699 0.514857\n C 6.007550 -0.302915 -0.306766\n O 6.036666 -1.678752 -0.539308\n H 1.034124 -0.939148 -1.901609\n H 1.555275 0.751336 -1.861346\n H 0.826321 0.020295 -0.427409\n H 2.642209 -2.420980 -1.323267\n H 3.144829 1.278590 -0.143548\n H 4.632877 -0.574684 1.309554\n H 5.050829 1.114827 0.988487\n H 6.914526 -0.050670 0.254106\n H 6.032792 0.278223 -1.243221\n H 5.110714 -1.947512 -0.727592"
  },
  {
    "path": "test/qm7/5421.xyz",
    "content": "15\ncharge = 0\n C 1.560969 0.057568 -1.312636\n C 2.984143 0.370224 -0.939930\n N 3.756330 1.172424 -1.548850\n N 3.394328 -0.331575 0.182304\n C 4.597568 -0.365629 0.879277\n C 5.733242 0.483252 0.409861\n O 4.665458 -1.089930 1.846981\n H 1.264393 0.621085 -2.195602\n H 0.883375 0.310819 -0.492649\n H 1.443181 -1.008984 -1.522998\n H 3.273673 1.585109 -2.340235\n H 2.715531 -0.947763 0.603627\n H 5.447361 1.535615 0.394240\n H 5.999280 0.236777 -0.618680\n H 6.572078 0.315607 1.081911"
  },
  {
    "path": "test/qm7/5422.xyz",
    "content": "15\ncharge = 0\n C 1.210211 0.750836 -0.368735\n C 2.636580 0.546367 -0.798063\n N 3.151246 0.885461 -1.917621\n N 3.415882 -0.064274 0.133477\n C 4.790871 -0.338697 -0.099042\n C 5.409661 -1.011673 1.082083\n O 4.813366 -1.280679 2.090887\n H 0.640103 1.242782 -1.154978\n H 1.163909 1.366724 0.533247\n H 0.735453 -0.207127 -0.140823\n H 2.454618 1.327371 -2.507152\n H 3.046290 -0.345241 1.026008\n H 5.366591 0.573257 -0.318869\n H 4.944956 -0.977889 -0.981728\n H 6.485063 -1.256028 0.969728"
  },
  {
    "path": "test/qm7/5423.xyz",
    "content": "15\ncharge = 0\n C 0.950261 -0.479001 -0.099038\n C 2.362985 0.085037 -0.009144\n N 2.377825 1.487787 0.290967\n N 2.064699 2.305674 -0.727240\n C 2.392306 3.530462 -0.657959\n C 3.172050 -0.656382 1.017431\n O 3.831954 -0.131036 1.872589\n H 0.400215 0.059000 -0.871018\n H 0.426650 -0.352397 0.850657\n H 0.966848 -1.539879 -0.360556\n H 2.872295 -0.123137 -0.968267\n H 3.128838 1.770814 0.914997\n H 2.097460 4.179031 -1.473623\n H 2.945534 3.956131 0.184513\n H 3.127590 -1.761414 0.924291"
  },
  {
    "path": "test/qm7/5424.xyz",
    "content": "17\ncharge = 0\n C 2.651852 -0.824460 -1.629136\n C 2.972968 -0.001639 -0.394374\n N 3.212498 -0.809625 0.782087\n N 2.071193 -1.429868 1.302944\n C 4.426151 -1.154880 1.294776\n C 5.650070 -0.532415 0.668338\n O 4.511583 -1.936359 2.226342\n H 2.419480 -0.172173 -2.474189\n H 1.786190 -1.461563 -1.440836\n H 3.494787 -1.460722 -1.910341\n H 2.138659 0.668006 -0.167356\n H 3.846814 0.627212 -0.564928\n H 1.918849 -1.067865 2.240612\n H 2.294582 -2.412490 1.436192\n H 5.654567 0.552677 0.795643\n H 5.714317 -0.744812 -0.400976\n H 6.520050 -0.951014 1.168713"
  },
  {
    "path": "test/qm7/5425.xyz",
    "content": "17\ncharge = 0\n C 2.684688 1.497449 0.663868\n C 2.622113 0.064828 0.169560\n N 3.035498 -0.069997 -1.212076\n N 2.175061 0.443719 -2.179471\n C 1.464691 -0.577431 -2.927129\n C 4.247730 -0.566997 -1.554489\n O 5.089974 -0.971009 -0.785440\n H 2.323816 1.559436 1.693001\n H 2.061080 2.145330 0.044759\n H 3.710909 1.869988 0.639965\n H 1.604406 -0.326663 0.259024\n H 3.285984 -0.578035 0.748848\n H 2.680539 1.073372 -2.788778\n H 0.826414 -1.143054 -2.245802\n H 2.121024 -1.284902 -3.451212\n H 0.821654 -0.084032 -3.658700\n H 4.395517 -0.551100 -2.652938"
  },
  {
    "path": "test/qm7/5426.xyz",
    "content": "17\ncharge = 0\n C 1.323274 -1.357813 1.411529\n C 1.480815 -0.202128 0.447601\n N 2.611110 -0.432363 -0.429486\n N 2.755308 0.487411 -1.411234\n C 3.890818 0.712095 -1.925408\n C 3.987001 1.672519 -3.066107\n O 2.753784 2.237560 -3.394898\n H 0.462887 -1.194942 2.062816\n H 2.203196 -1.465596 2.052946\n H 1.179135 -2.296755 0.873469\n H 1.580898 0.743287 1.001389\n H 0.596862 -0.108142 -0.187083\n H 3.471317 -0.633642 0.074961\n H 4.806208 0.218253 -1.580599\n H 4.410399 1.146585 -3.936506\n H 4.705702 2.464414 -2.806580\n H 2.107877 1.816257 -2.809509"
  },
  {
    "path": "test/qm7/5427.xyz",
    "content": "15\ncharge = 0\n C 1.513289 1.089561 0.021147\n C 2.327158 0.107573 0.834579\n N 3.040162 -0.791804 -0.042474\n N 3.804700 -1.720617 0.450168\n C 4.442765 -2.525003 -0.328135\n C 5.278275 -3.538176 0.287182\n O 5.927021 -4.351741 -0.329737\n H 0.975057 1.768442 0.683228\n H 0.775856 0.575323 -0.600602\n H 2.152487 1.693523 -0.628066\n H 1.676111 -0.473240 1.496118\n H 3.044696 0.638380 1.468784\n H 2.938831 -0.691844 -1.046616\n H 4.383030 -2.478243 -1.419360\n H 5.275382 -3.507444 1.396175"
  },
  {
    "path": "test/qm7/5428.xyz",
    "content": "17\ncharge = 0\n C 1.439311 -0.679379 0.252663\n C 2.783135 -0.235438 0.786487\n N 3.588653 0.309211 -0.308238\n N 4.804589 0.824693 0.148093\n C 5.952678 -0.028133 0.007264\n C 4.879464 2.135037 0.462630\n O 3.935038 2.897111 0.445475\n H 0.837203 -1.118556 1.050021\n H 1.560726 -1.420758 -0.539618\n H 0.880177 0.167116 -0.155652\n H 3.321582 -1.091253 1.204601\n H 2.654014 0.500716 1.590525\n H 3.091175 1.106205 -0.700149\n H 5.827391 -0.946166 0.586915\n H 6.832266 0.496651 0.382781\n H 6.110554 -0.297473 -1.040435\n H 5.905962 2.448727 0.723716"
  },
  {
    "path": "test/qm7/5429.xyz",
    "content": "17\ncharge = 0\n C 0.782826 0.061856 -0.066123\n C 2.270002 0.088799 -0.340664\n N 2.948312 -0.855421 0.547070\n N 4.301246 -0.974193 0.245521\n C 4.742952 -1.916714 -0.629225\n C 6.239026 -2.048136 -0.733379\n O 3.974513 -2.603450 -1.274425\n H 0.264432 0.786514 -0.696433\n H 0.574457 0.299809 0.979110\n H 0.361433 -0.924145 -0.281790\n H 2.674879 1.084313 -0.136837\n H 2.469292 -0.141308 -1.395427\n H 2.546750 -1.778148 0.397205\n H 4.933353 -0.588088 0.926365\n H 6.782841 -1.326116 -0.122276\n H 6.524996 -1.919347 -1.777919\n H 6.524692 -3.058655 -0.436463"
  },
  {
    "path": "test/qm7/5430.xyz",
    "content": "17\ncharge = 0\n C 1.716701 -0.757503 -1.017448\n C 2.063589 0.499662 -0.249003\n N 3.003985 0.196190 0.787172\n N 3.440159 1.187539 1.581722\n C 4.270817 0.943623 2.501857\n O 4.746955 1.890805 3.331095\n C 4.256768 3.197661 3.111235\n H 0.999871 -0.533836 -1.808697\n H 1.268968 -1.509453 -0.361764\n H 2.605294 -1.193011 -1.482767\n H 1.150670 0.935791 0.179444\n H 2.480257 1.250132 -0.934785\n H 3.333827 -0.747561 0.915187\n H 4.693940 -0.035740 2.732644\n H 4.737182 3.828565 3.857098\n H 3.169732 3.232118 3.226681\n H 4.504066 3.543708 2.103640"
  },
  {
    "path": "test/qm7/5431.xyz",
    "content": "15\ncharge = 0\n C 3.026508 -1.579077 -0.253409\n C 2.589148 -0.184238 0.068951\n N 1.397971 0.287080 -0.007898\n N 3.536268 0.699093 0.490847\n O 3.068639 1.957712 0.768702\n C 4.881131 0.496657 0.672286\n C 5.744990 1.419444 1.090965\n H 2.162653 -2.159359 -0.573197\n H 3.467260 -2.070006 0.616933\n H 3.764711 -1.589513 -1.058219\n H 0.726526 -0.398666 -0.324147\n H 2.108874 1.831925 0.561634\n H 5.194394 -0.511836 0.438673\n H 5.432379 2.426937 1.324411\n H 6.786866 1.155657 1.200858"
  },
  {
    "path": "test/qm7/5432.xyz",
    "content": "16\ncharge = 0\n C 0.660660 0.416014 1.396439\n C 2.107966 0.441544 1.068241\n N 2.915660 1.077622 1.807438\n O 4.215623 0.987263 1.334044\n C 5.072152 1.708323 2.166092\n C 5.603971 1.048613 3.391724\n C 6.477230 1.230294 2.178743\n H 0.316414 -0.611803 1.545465\n H 0.071310 0.833630 0.574561\n H 0.465768 0.990911 2.301396\n H 2.473594 -0.090096 0.186682\n H 4.870740 2.774842 2.188658\n H 5.244639 0.048421 3.597053\n H 5.785624 1.661484 4.265633\n H 6.691366 0.348119 1.588817\n H 7.268974 1.967927 2.203693"
  },
  {
    "path": "test/qm7/5433.xyz",
    "content": "16\ncharge = 0\n C 0.880322 -0.122432 -0.032919\n C 2.370395 -0.034748 0.054425\n N 3.075701 -0.811943 0.774725\n O 2.289341 -1.720704 1.474648\n C 3.067992 1.029329 -0.700914\n C 3.534306 2.267561 0.030176\n C 4.525708 1.294269 -0.519063\n H 0.433049 0.017039 0.954493\n H 0.575800 -1.115020 -0.373442\n H 0.482370 0.630492 -0.712322\n H 2.943392 -2.240265 1.948793\n H 2.656372 1.203725 -1.690089\n H 3.390054 2.281663 1.103449\n H 3.411673 3.224524 -0.462083\n H 5.050620 0.658801 0.181105\n H 5.091205 1.581907 -1.396381"
  },
  {
    "path": "test/qm7/5434.xyz",
    "content": "15\ncharge = 0\n C 0.921240 0.109929 -0.251792\n C 2.398955 -0.017667 -0.088756\n N 3.107695 -0.897384 -0.674047\n O 2.343753 -1.749443 -1.456743\n C 3.113022 0.912190 0.816976\n C 3.685370 0.386190 2.083911\n N 4.546737 0.805117 0.991852\n H 0.424863 -0.809386 0.068494\n H 0.664134 0.253122 -1.304085\n H 0.532684 0.944963 0.330449\n H 3.003351 -2.326929 -1.849877\n H 2.725827 1.928017 0.813307\n H 3.560957 -0.676075 2.270150\n H 3.707584 1.018444 2.965367\n H 4.864618 -0.007468 0.469691"
  },
  {
    "path": "test/qm7/5435.xyz",
    "content": "14\ncharge = 0\n C 0.969084 -0.088360 -0.029981\n C 2.458257 -0.010707 0.051032\n N 3.171049 -0.691915 0.852365\n O 2.391981 -1.508981 1.656156\n C 3.153824 0.933787 -0.859313\n C 3.816485 2.143770 -0.357989\n O 4.555086 1.028596 -0.813046\n H 0.523178 0.163915 0.934895\n H 0.652827 -1.107729 -0.264465\n H 0.578408 0.589726 -0.789122\n H 3.049257 -1.971162 2.183292\n H 2.727858 0.975974 -1.862471\n H 3.845736 2.308447 0.716127\n H 3.865470 3.030329 -0.986060"
  },
  {
    "path": "test/qm7/5436.xyz",
    "content": "18\ncharge = 0\n C 3.237575 2.659604 -0.080723\n C 3.586126 1.251996 0.237394\n N 4.396622 0.992871 1.175966\n O 4.584982 -0.360595 1.338849\n C 5.546066 -0.604594 2.368335\n C 5.407757 -2.068519 2.716865\n C 6.940356 -0.236195 1.906462\n H 3.496392 2.897883 -1.116865\n H 3.767477 3.342224 0.583330\n H 2.161059 2.825087 0.024895\n H 3.138828 0.439776 -0.340102\n H 5.269960 0.013312 3.230931\n H 5.638967 -2.692055 1.849687\n H 4.391991 -2.296095 3.044485\n H 6.099365 -2.329896 3.520089\n H 7.230178 -0.845567 1.046253\n H 7.664485 -0.402832 2.707744\n H 6.980513 0.815506 1.619594"
  },
  {
    "path": "test/qm7/5437.xyz",
    "content": "16\ncharge = 0\n C 0.981498 -2.413315 -1.244311\n C 2.289383 -2.111826 -0.610677\n N 3.367362 -2.423225 -1.198399\n O 4.477070 -2.056816 -0.464704\n C 5.650439 -2.494789 -1.133575\n C 6.822113 -1.867393 -0.465202\n C 7.868668 -2.544489 -0.017770\n H 0.380110 -3.060896 -0.599228\n H 1.128740 -2.906335 -2.204894\n H 0.406544 -1.495355 -1.399333\n H 2.319490 -1.619091 0.363707\n H 5.592456 -2.183920 -2.183916\n H 5.719244 -3.588099 -1.104498\n H 6.792320 -0.784051 -0.377417\n H 7.912890 -3.627042 -0.086526\n H 8.721173 -2.044379 0.426663"
  },
  {
    "path": "test/qm7/5438.xyz",
    "content": "14\ncharge = 0\n C -0.418960 -0.441122 0.977886\n C 0.521778 0.219550 0.039713\n N 1.770660 0.148894 0.237011\n O 2.479820 0.823730 -0.739998\n C 3.862019 0.699099 -0.449346\n C 4.621255 1.400317 -1.467970\n C 5.274993 1.971521 -2.294989\n H -1.032989 -1.177876 0.451442\n H -1.104281 0.291308 1.414706\n H 0.126898 -0.939604 1.778437\n H 0.134085 0.767062 -0.822041\n H 4.145641 -0.359511 -0.429016\n H 4.075852 1.122399 0.538918\n H 5.850838 2.480033 -3.031673"
  },
  {
    "path": "test/qm7/5439.xyz",
    "content": "17\ncharge = 0\n C 1.461358 -0.719352 0.262041\n C 2.922601 -0.551832 0.062828\n N 3.532292 -1.256978 -0.794949\n O 4.878346 -0.965711 -0.838544\n C 5.506013 -1.758946 -1.828234\n C 6.979549 -1.420424 -1.812437\n N 7.667431 -2.232377 -2.802733\n H 1.241811 -1.006641 1.294803\n H 1.071580 -1.483948 -0.409493\n H 0.935290 0.221511 0.074314\n H 3.470779 0.181891 0.658249\n H 5.078513 -1.552600 -2.814132\n H 5.349539 -2.821663 -1.604154\n H 7.358648 -1.534185 -0.785909\n H 7.101030 -0.367795 -2.082314\n H 7.701313 -3.200998 -2.509151\n H 8.624107 -1.924750 -2.914185"
  },
  {
    "path": "test/qm7/5440.xyz",
    "content": "13\ncharge = 0\n C 0.270376 0.315327 0.243882\n C 1.660984 -0.120175 -0.031034\n N 2.633067 0.478089 0.516465\n O 3.847829 -0.077809 0.132183\n C 4.871127 0.639892 0.781513\n C 6.151605 0.068165 0.384655\n N 7.177677 -0.357258 0.093626\n H -0.228572 0.607267 -0.684717\n H 0.260718 1.157571 0.934838\n H -0.309343 -0.507242 0.672540\n H 1.844635 -0.957852 -0.706781\n H 4.769616 0.571840 1.870417\n H 4.848191 1.698777 0.500732"
  },
  {
    "path": "test/qm7/5441.xyz",
    "content": "17\ncharge = 0\n C 2.326314 0.725839 1.497644\n C 2.750302 0.025881 0.218203\n N 3.288270 0.910035 -0.804470\n O 2.298072 1.816557 -1.209517\n C 4.531138 1.530733 -0.615728\n C 5.591782 0.642372 -0.037191\n N 4.818794 2.715345 -0.964080\n H 1.898361 0.005672 2.198756\n H 1.573795 1.487152 1.288175\n H 3.175036 1.211368 1.985429\n H 1.900524 -0.493988 -0.230867\n H 3.509638 -0.731391 0.419136\n H 2.123066 1.576973 -2.125559\n H 5.634326 -0.320624 -0.550981\n H 5.417638 0.450436 1.024758\n H 6.545373 1.154057 -0.143590\n H 3.983460 3.187175 -1.307320"
  },
  {
    "path": "test/qm7/5442.xyz",
    "content": "17\ncharge = 0\n C 3.263756 1.411547 -0.570394\n C 2.832298 0.036734 -0.091603\n N 3.231609 -0.280860 1.267187\n O 2.670290 0.594910 2.192725\n C 1.675790 -0.078813 2.942551\n C 4.556419 -0.579634 1.530129\n N 5.230171 -0.350519 2.574735\n H 2.904838 1.588135 -1.586880\n H 4.352385 1.503481 -0.571802\n H 2.856515 2.190208 0.075853\n H 3.256189 -0.748138 -0.724281\n H 1.745473 -0.068623 -0.148147\n H 1.284963 0.657921 3.645332\n H 2.100689 -0.924407 3.490223\n H 0.865023 -0.432995 2.298278\n H 5.005386 -1.135096 0.703559\n H 4.677606 0.198759 3.233324"
  },
  {
    "path": "test/qm7/5443.xyz",
    "content": "16\ncharge = 0\n C 2.243141 1.088783 -4.147865\n C 3.168224 1.528855 -3.075318\n N 4.325297 1.022987 -2.975479\n O 5.036066 1.545605 -1.914888\n C 6.353838 1.009913 -1.890000\n C 6.398970 -0.486738 -1.680731\n O 6.067837 -1.221547 -2.832237\n H 1.324214 0.678871 -3.718341\n H 2.710694 0.330085 -4.774992\n H 1.951313 1.936991 -4.774079\n H 2.851569 2.295148 -2.364858\n H 6.827300 1.522790 -1.049826\n H 6.879736 1.277508 -2.813605\n H 5.744770 -0.744430 -0.833960\n H 7.420498 -0.765775 -1.403343\n H 5.307933 -0.772425 -3.226868"
  },
  {
    "path": "test/qm7/5444.xyz",
    "content": "14\ncharge = 0\n C 0.191047 0.573304 -2.003576\n C 0.448183 0.438407 -0.549184\n N 1.630397 0.251823 -0.137891\n O 1.636801 0.154488 1.257682\n C 2.880144 -0.048015 1.785690\n C 2.757586 -0.135884 3.277508\n O 3.884500 -0.138732 1.152705\n H -0.506401 -0.199482 -2.339484\n H 1.120298 0.487817 -2.565368\n H -0.273750 1.539684 -2.219307\n H -0.384719 0.501199 0.154539\n H 2.324840 0.784408 3.674178\n H 3.743986 -0.297506 3.704640\n H 2.092297 -0.956433 3.552568"
  },
  {
    "path": "test/qm7/5445.xyz",
    "content": "14\ncharge = 0\n C 0.585940 0.118604 -0.083396\n C 2.010269 -0.102238 0.267167\n N 2.905815 0.661026 -0.200406\n O 4.172187 0.296293 0.235118\n C 5.105664 1.213378 -0.277796\n C 5.249305 1.129193 -1.779192\n O 5.901793 1.904703 -2.418168\n H 0.170189 -0.765873 -0.574977\n H 0.483606 0.976498 -0.747178\n H -0.008499 0.291169 0.818594\n H 2.285732 -0.925320 0.930006\n H 6.065862 0.948761 0.174807\n H 4.863086 2.242672 0.005230\n H 4.719350 0.274524 -2.250590"
  },
  {
    "path": "test/qm7/5446.xyz",
    "content": "16\ncharge = 0\n C 2.544748 -1.414829 0.249084\n C 2.959964 0.029793 0.469597\n N 3.327177 0.703053 -0.741657\n O 2.268010 0.902714 -1.604137\n C 4.516605 1.117954 -1.203939\n C 5.724536 0.929493 -0.329754\n O 4.568105 1.641870 -2.316502\n H 2.235900 -1.863987 1.195398\n H 3.370173 -2.002164 -0.158774\n H 1.707431 -1.469799 -0.447067\n H 3.814854 0.092308 1.143181\n H 2.142113 0.594104 0.930368\n H 2.741409 1.326822 -2.354838\n H 5.649585 1.522995 0.584224\n H 6.591076 1.263956 -0.895494\n H 5.865014 -0.115584 -0.046970"
  },
  {
    "path": "test/qm7/5447.xyz",
    "content": "16\ncharge = 0\n C 2.579163 1.203548 -0.296349\n C 4.027072 0.945147 -0.659468\n N 4.839139 0.510999 0.454793\n O 4.595640 -0.784525 0.886137\n C 3.986726 -0.791895 2.167067\n C 6.118162 0.944532 0.634659\n O 6.583944 1.942912 0.140336\n H 2.039469 1.565616 -1.174026\n H 2.499168 1.958586 0.488374\n H 2.082019 0.292151 0.041456\n H 4.511737 1.854116 -1.019517\n H 4.094115 0.192249 -1.453629\n H 3.808605 -1.842417 2.398385\n H 3.038913 -0.247986 2.162713\n H 4.649610 -0.359628 2.922431\n H 6.670729 0.280185 1.322538"
  },
  {
    "path": "test/qm7/5448.xyz",
    "content": "17\ncharge = 0\n C 2.192343 0.754263 2.240019\n C 3.031710 0.679032 0.975964\n N 3.734411 -0.568338 0.796271\n O 2.869315 -1.647420 0.659902\n C 4.858555 -0.869731 1.493768\n N 5.109826 -2.076232 1.804849\n C 6.355526 -2.386356 2.448531\n H 1.655727 1.704871 2.279808\n H 2.816183 0.676633 3.133722\n H 1.460785 -0.053961 2.260058\n H 3.795370 1.461761 0.961750\n H 2.406542 0.826273 0.091612\n H 3.395247 -2.364518 1.081771\n H 5.503325 -0.010497 1.704806\n H 6.965605 -1.498164 2.667132\n H 6.949240 -3.058752 1.821178\n H 6.169600 -2.911864 3.389660"
  },
  {
    "path": "test/qm7/5449.xyz",
    "content": "15\ncharge = 0\n C 1.356607 0.247458 -0.399045\n C 2.573270 -0.359510 0.211339\n N 3.021859 -0.069348 1.362859\n O 2.242874 0.888741 1.998589\n N 3.253811 -1.325965 -0.577468\n C 4.713039 -1.383449 -0.464924\n C 3.887161 -2.445264 0.123519\n H 1.468069 1.332459 -0.469291\n H 0.483761 0.065939 0.233237\n H 1.190242 -0.172038 -1.388408\n H 2.694093 1.004228 2.838789\n H 5.172946 -0.681776 0.221999\n H 5.229137 -1.547761 -1.404684\n H 3.794881 -2.453481 1.203865\n H 3.786660 -3.402344 -0.376884"
  },
  {
    "path": "test/qm7/5450.xyz",
    "content": "15\ncharge = 0\n C 1.047432 0.044203 0.738169\n C 2.459231 0.087959 0.266130\n N 2.718256 0.794587 -0.898669\n O 1.623014 1.023713 -1.732832\n N 3.393499 -0.467617 0.933496\n C 4.714506 -0.307923 0.535715\n C 5.596207 -1.302429 0.447722\n H 0.652126 1.053693 0.876704\n H 1.021117 -0.490758 1.684204\n H 0.406626 -0.451551 0.006438\n H 3.481225 0.414293 -1.445408\n H 1.544550 1.982464 -1.767009\n H 5.041329 0.716841 0.337262\n H 5.306620 -2.326713 0.651117\n H 6.624260 -1.103673 0.174760"
  },
  {
    "path": "test/qm7/5451.xyz",
    "content": "18\ncharge = 0\n C 1.047387 -0.151979 -0.202640\n C 2.547714 -0.114693 -0.062640\n O 3.119859 -0.007787 -1.349035\n C 4.503796 0.020330 -1.319650\n C 5.178412 0.715971 -2.451311\n C 5.226814 1.319750 -1.080883\n N 6.480277 1.420451 -0.395274\n H 0.576319 -0.237470 0.779026\n H 0.738781 -1.005109 -0.809810\n H 0.683340 0.758727 -0.682224\n H 2.912536 -1.028086 0.431119\n H 2.861016 0.737792 0.556800\n H 4.974957 -0.882480 -0.926209\n H 4.539426 1.187236 -3.187111\n H 6.085759 0.276515 -2.850727\n H 4.576834 2.179064 -0.939601\n H 7.172768 0.805008 -0.799424\n H 6.389114 1.184861 0.585194"
  },
  {
    "path": "test/qm7/5452.xyz",
    "content": "18\ncharge = 0\n C 3.601679 -0.652175 0.811051\n C 2.502946 0.031987 0.018470\n O 1.554011 0.637671 0.879242\n C 3.066404 1.007856 -0.992226\n C 2.210664 2.091442 -1.580245\n C 3.330138 2.453151 -0.663541\n N 4.456561 3.185723 -1.167307\n H 3.176034 -1.368242 1.516717\n H 4.185365 0.085422 1.372521\n H 4.289979 -1.184777 0.150374\n H 1.929550 -0.729402 -0.522917\n H 2.032140 1.149952 1.537312\n H 3.787360 0.560677 -1.671927\n H 1.201355 2.188744 -1.200172\n H 2.328598 2.319294 -2.634031\n H 3.022602 2.789213 0.322954\n H 4.525386 3.095426 -2.172533\n H 5.324019 2.844237 -0.771542"
  },
  {
    "path": "test/qm7/5453.xyz",
    "content": "16\ncharge = 0\n C 1.924284 -0.467145 -1.013417\n C 2.551371 0.227582 0.163657\n O 2.306114 -0.084460 1.304122\n C 3.532144 1.333810 -0.155756\n C 2.833739 2.677592 -0.485685\n C 3.253649 3.108083 0.928810\n N 4.168270 1.952742 1.002581\n H 1.025051 -0.996660 -0.702996\n H 2.639759 -1.195019 -1.409072\n H 1.697501 0.232160 -1.821275\n H 4.228836 0.966990 -0.921018\n H 1.764677 2.640006 -0.696058\n H 3.338018 3.227223 -1.279383\n H 2.425668 3.066764 1.644247\n H 3.750778 4.076929 1.017670\n H 4.055332 1.391604 1.840374"
  },
  {
    "path": "test/qm7/5454.xyz",
    "content": "18\ncharge = 0\n C 1.456717 -0.940736 0.217551\n C 2.763904 -0.212452 -0.036360\n O 3.857615 -0.904770 0.545274\n C 3.048943 -0.046106 -1.518345\n C 4.426086 0.550542 -1.865614\n C 4.812772 -0.855683 -2.348983\n N 3.399632 -1.271622 -2.260995\n H 1.268664 -1.044506 1.290413\n H 1.477258 -1.942921 -0.218303\n H 0.616066 -0.393864 -0.215577\n H 2.697153 0.802238 0.388850\n H 3.661138 -1.057444 1.472315\n H 2.191656 0.482007 -1.953874\n H 4.995861 0.941232 -1.023379\n H 4.386638 1.296279 -2.659395\n H 5.475387 -1.374307 -1.650280\n H 5.227207 -0.928142 -3.358363\n H 3.255095 -2.125555 -1.736716"
  },
  {
    "path": "test/qm7/5455.xyz",
    "content": "18\ncharge = 0\n C 1.746996 0.184722 1.078672\n C 2.614951 -0.174679 -0.110796\n O 2.085448 -1.289819 -0.805443\n C 2.827217 0.953645 -1.111866\n C 4.000374 0.751371 -2.030925\n C 2.349864 2.326678 -0.858593\n N 1.565257 1.416835 -1.693752\n H 1.568762 -0.712325 1.673338\n H 0.781441 0.576038 0.746576\n H 2.227337 0.930526 1.716402\n H 3.596348 -0.501484 0.248826\n H 1.294234 -0.964119 -1.251857\n H 3.927096 -0.217870 -2.530252\n H 4.940721 0.772209 -1.473523\n H 4.045188 1.534605 -2.792409\n H 2.885890 3.136884 -1.344281\n H 1.887744 2.592180 0.085009\n H 1.690643 1.640402 -2.675106"
  },
  {
    "path": "test/qm7/5456.xyz",
    "content": "18\ncharge = 0\n C 2.794546 1.447874 0.475793\n C 2.401101 0.073936 -0.042082\n O 2.885134 -0.139135 -1.346799\n C 2.901391 -1.018685 0.880313\n C 3.052256 -2.417658 0.428065\n N 4.208224 -1.546389 0.547952\n C 5.118002 -1.815153 1.637785\n H 2.455848 2.218878 -0.217954\n H 3.881913 1.523315 0.566517\n H 2.351726 1.644586 1.456451\n H 1.308147 0.009851 -0.100179\n H 3.785078 -0.480184 -1.229501\n H 2.686628 -0.873423 1.938114\n H 2.771939 -2.689990 -0.583491\n H 2.937235 -3.198207 1.176188\n H 5.843480 -2.570997 1.328466\n H 4.605349 -2.177462 2.541807\n H 5.662711 -0.903425 1.892845"
  },
  {
    "path": "test/qm7/5457.xyz",
    "content": "18\ncharge = 0\n C 1.012513 -1.951869 -0.501259\n C 2.391718 -1.797405 -1.089503\n O 3.228514 -1.187204 -0.133178\n C 4.521475 -0.972695 -0.596748\n C 5.470443 -0.340776 0.420717\n N 6.526643 -1.246497 -0.063875\n C 5.515274 -2.153312 -0.631650\n H 0.341204 -2.418727 -1.225249\n H 0.601803 -0.978704 -0.225534\n H 1.043553 -2.576454 0.393550\n H 2.358745 -1.180152 -2.000384\n H 2.799104 -2.778155 -1.376863\n H 4.509846 -0.427854 -1.550154\n H 5.116205 -0.554883 1.437021\n H 5.693654 0.724679 0.327791\n H 7.119258 -1.646736 0.651062\n H 5.178188 -2.944712 0.051505\n H 5.781761 -2.590663 -1.597359"
  },
  {
    "path": "test/qm7/5458.xyz",
    "content": "16\ncharge = 0\n C 1.100091 -0.089543 1.666063\n C 2.372131 -0.460184 1.688322\n O 3.199083 -0.302011 0.630483\n C 4.565153 -0.481538 0.884333\n C 5.445396 -0.534695 -0.362234\n N 6.442416 0.269065 0.366911\n C 5.403932 0.739265 1.299476\n H 0.475769 -0.275913 2.528056\n H 0.663966 0.386990 0.797328\n H 2.820113 -0.935514 2.559842\n H 4.722777 -1.338381 1.547379\n H 4.950224 -0.007399 -1.187337\n H 5.794421 -1.510300 -0.707802\n H 6.901326 0.989304 -0.174553\n H 4.896311 1.662208 0.991168\n H 5.721180 0.824776 2.341765"
  },
  {
    "path": "test/qm7/5459.xyz",
    "content": "16\ncharge = 0\n C 2.922651 -0.783490 -1.136133\n C 2.267538 0.272542 -0.291800\n O 1.075016 0.292439 -0.102323\n C 3.165660 1.319472 0.317523\n C 2.742080 2.793783 0.136009\n N 3.051073 3.041658 1.552252\n C 2.989233 1.598166 1.826507\n H 2.180759 -1.480409 -1.521504\n H 3.669710 -1.321157 -0.543945\n H 3.461981 -0.314192 -1.964822\n H 4.211327 1.160287 0.052026\n H 1.676568 2.856280 -0.112433\n H 3.323827 3.390230 -0.571171\n H 2.370174 3.602289 2.048321\n H 2.009903 1.243772 2.167471\n H 3.771611 1.224119 2.491523"
  },
  {
    "path": "test/qm7/5460.xyz",
    "content": "18\ncharge = 0\n C 3.301481 -0.652024 -1.072105\n C 2.473196 -0.049551 0.048053\n O 1.098640 -0.359148 -0.110538\n C 3.003927 -0.442243 1.414311\n C 2.206236 -0.050256 2.668460\n N 2.511922 -1.374340 3.239564\n C 2.852702 -1.894219 1.908200\n H 2.905866 -0.350977 -2.043642\n H 3.284085 -1.746179 -1.018299\n H 4.344753 -0.334091 -1.007214\n H 2.512661 1.043159 -0.025963\n H 1.015987 -1.312881 -0.201845\n H 4.044747 -0.119046 1.498123\n H 1.148004 0.102916 2.426794\n H 2.571990 0.794521 3.258250\n H 1.740956 -1.836965 3.703296\n H 2.024259 -2.419490 1.408667\n H 3.735770 -2.538287 1.879088"
  },
  {
    "path": "test/qm7/5461.xyz",
    "content": "18\ncharge = 0\n C 2.685416 1.355845 0.354974\n C 2.401043 -0.103192 0.058830\n O 2.825725 -0.466983 -1.242963\n C 2.981112 -1.014546 1.119361\n N 3.154510 -2.432334 0.839854\n C 4.336127 -1.585886 1.011381\n C 5.192937 -1.851062 2.212160\n H 2.212550 1.998390 -0.390153\n H 3.763946 1.546356 0.348283\n H 2.307674 1.636110 1.340910\n H 1.316120 -0.260547 0.045489\n H 3.694965 -0.085102 -1.393695\n H 2.601282 -0.807775 2.118709\n H 2.995261 -2.576235 -0.154394\n H 4.883121 -1.349215 0.100260\n H 4.570315 -2.096181 3.074534\n H 5.804022 -0.979196 2.461607\n H 5.863882 -2.695328 2.032843"
  },
  {
    "path": "test/qm7/5462.xyz",
    "content": "18\ncharge = 0\n C 3.244404 0.690733 -1.270159\n C 2.494910 -0.006685 -0.152091\n O 2.498294 -1.417171 -0.346302\n C 2.943218 0.300180 1.266479\n N 2.121895 -0.267799 2.301565\n C 4.411170 0.340168 1.587952\n C 3.591273 1.597606 1.625747\n H 2.847990 0.352584 -2.228825\n H 4.312990 0.457372 -1.249822\n H 3.130484 1.775182 -1.219706\n H 1.435645 0.267629 -0.223195\n H 3.409674 -1.715235 -0.259159\n H 1.957635 -1.247275 2.095400\n H 1.214857 0.186066 2.314204\n H 5.133321 0.237574 0.786808\n H 4.703295 -0.096347 2.533699\n H 3.761189 2.333660 0.851011\n H 3.344276 2.001479 2.599195"
  },
  {
    "path": "test/qm7/5463.xyz",
    "content": "18\ncharge = 0\n C 1.441971 0.551963 -0.712900\n C 2.750879 0.314945 -0.003989\n O 3.336716 1.557396 0.302686\n C 4.559946 1.437313 0.976936\n C 5.094840 2.800436 1.313332\n C 4.859561 3.952588 0.427850\n N 4.188188 3.859828 1.726900\n H 0.969382 -0.400583 -0.961664\n H 1.599930 1.110133 -1.637636\n H 0.757867 1.120676 -0.080152\n H 3.433476 -0.271749 -0.637289\n H 2.592511 -0.260009 0.921097\n H 5.291966 0.894622 0.358007\n H 4.422897 0.857182 1.904051\n H 6.022104 2.763948 1.880047\n H 4.265555 3.781811 -0.463069\n H 5.605700 4.735984 0.350790\n H 3.235445 3.542697 1.572196"
  },
  {
    "path": "test/qm7/5464.xyz",
    "content": "16\ncharge = 0\n C 2.899836 0.105407 -0.747314\n C 2.557930 0.636069 0.422082\n O 3.240255 0.596188 1.582273\n C 4.468416 -0.098663 1.579819\n C 5.068273 -0.053906 2.955057\n C 4.868009 1.098496 3.848435\n N 4.231711 -0.189262 4.135937\n H 2.231233 0.231563 -1.587269\n H 3.813678 -0.448796 -0.910376\n H 1.633059 1.187823 0.551854\n H 5.154480 0.355382 0.852767\n H 4.296547 -1.140142 1.275902\n H 6.008104 -0.597575 3.015021\n H 4.241151 1.906955 3.488687\n H 5.652248 1.388092 4.539252\n H 3.256262 -0.141119 3.856684"
  },
  {
    "path": "test/qm7/5465.xyz",
    "content": "16\ncharge = 0\n C 1.141752 -0.152122 0.454877\n C 2.578315 0.295743 0.511238\n O 2.983772 1.034334 1.372507\n C 3.483040 -0.232989 -0.583555\n C 4.938080 0.047239 -0.360936\n C 5.806244 -0.971485 0.253007\n N 5.940491 -0.642129 -1.166096\n H 0.540410 0.433660 1.147776\n H 1.083358 -1.208573 0.735390\n H 0.741561 -0.068945 -0.558671\n H 3.142662 0.225216 -1.523239\n H 3.304432 -1.309238 -0.702755\n H 5.171564 1.089512 -0.171824\n H 5.353610 -1.920615 0.525893\n H 6.640156 -0.670116 0.876561\n H 5.502544 -1.361102 -1.733385"
  },
  {
    "path": "test/qm7/5466.xyz",
    "content": "18\ncharge = 0\n C 2.949625 1.561913 0.127231\n C 2.552782 0.098765 0.048618\n O 2.957706 -0.477321 -1.182047\n C 3.046564 -0.730869 1.235867\n C 4.541627 -0.859027 1.303371\n C 5.176637 -2.084781 1.817913\n N 5.232071 -1.776208 0.391169\n H 2.538837 2.104724 -0.725632\n H 4.037052 1.680605 0.109759\n H 2.575705 2.024057 1.044389\n H 1.459947 0.036861 0.032922\n H 3.913890 -0.387456 -1.252623\n H 2.608685 -1.732643 1.160244\n H 2.670448 -0.286316 2.164484\n H 5.086246 0.070140 1.451702\n H 4.523214 -2.887244 2.147128\n H 6.126280 -2.028145 2.338481\n H 4.541502 -2.334164 -0.102285"
  },
  {
    "path": "test/qm7/5467.xyz",
    "content": "20\ncharge = 0\n C 1.096774 0.108354 -0.071158\n C 2.603599 0.053654 -0.075622\n O 3.107596 1.296455 0.342236\n C 4.512753 1.335102 0.373734\n C 4.972510 2.702148 0.823500\n C 4.617425 3.812254 -0.147889\n N 5.132513 5.087554 0.334205\n H 0.680598 -0.848719 -0.393202\n H 0.738173 0.886063 -0.748332\n H 0.723151 0.327858 0.930890\n H 2.978392 -0.183989 -1.083750\n H 2.962963 -0.741924 0.596322\n H 4.917047 1.106340 -0.626375\n H 4.893478 0.562709 1.059823\n H 6.057882 2.685482 0.962064\n H 4.529640 2.913859 1.803853\n H 3.532027 3.804880 -0.317437\n H 5.091058 3.603094 -1.113700\n H 4.679493 5.335756 1.206331\n H 4.917128 5.827470 -0.322404"
  },
  {
    "path": "test/qm7/5468.xyz",
    "content": "12\ncharge = 0\n C 1.397092 0.986410 -0.070263\n C 2.667228 0.695110 -0.280411\n O 3.399839 0.008813 0.647422\n C 4.680390 -0.255407 0.375707\n C 5.448580 -0.922089 1.242400\n C 6.802974 -1.196953 0.945418\n N 7.909855 -1.430098 0.719959\n H 0.846456 1.530182 -0.824086\n H 0.891058 0.693843 0.840519\n H 3.209436 0.971120 -1.180374\n H 5.060511 0.097804 -0.579717\n H 5.049371 -1.265225 2.189426"
  },
  {
    "path": "test/qm7/5469.xyz",
    "content": "12\ncharge = 0\n C 1.046428 -0.653249 -0.026711\n C 2.286697 -0.320793 -0.333064\n O 3.160442 0.120771 0.622645\n C 4.471758 -0.178283 0.460333\n C 4.989424 -1.131458 -0.313060\n C 5.310282 0.663307 1.263918\n N 5.996898 1.326000 1.906140\n H 0.355988 -0.919856 -0.814485\n H 0.696232 -0.648244 0.997483\n H 2.683034 -0.314539 -1.344691\n H 4.365219 -1.801652 -0.887808\n H 6.061617 -1.254403 -0.356201"
  },
  {
    "path": "test/qm7/5470.xyz",
    "content": "14\ncharge = 0\n C 2.806001 -0.326267 -0.728902\n C 2.537858 0.972799 -0.662947\n O 3.414762 1.997432 -0.605447\n C 4.779788 1.659881 -0.616052\n C 5.550267 2.968727 -0.544408\n C 6.985233 2.743587 -0.549093\n N 8.117326 2.546029 -0.553835\n H 1.980805 -1.023227 -0.769167\n H 3.807713 -0.733744 -0.744961\n H 1.522516 1.352747 -0.648362\n H 5.032345 1.112916 -1.531802\n H 5.023395 1.021132 0.240807\n H 5.276664 3.510571 0.364753\n H 5.285239 3.601825 -1.395275"
  },
  {
    "path": "test/qm7/5471.xyz",
    "content": "12\ncharge = 0\n C 3.062669 0.199322 1.447720\n C 2.364776 -0.104142 0.151099\n O 1.164086 -0.227806 0.081652\n C 3.166573 -0.258865 -1.088675\n C 4.496116 -0.145382 -1.143070\n C 5.231887 -0.299621 -2.348229\n N 5.849774 -0.420438 -3.313067\n H 2.318605 0.277635 2.237401\n H 3.619110 1.137920 1.379743\n H 3.776134 -0.589987 1.699144\n H 2.587034 -0.477250 -1.979354\n H 5.083847 0.072927 -0.257286"
  },
  {
    "path": "test/qm7/5472.xyz",
    "content": "12\ncharge = 0\n C 3.385413 0.123410 -1.024444\n C 2.545036 -0.261140 0.151734\n O 1.347178 -0.142313 0.175853\n C 3.262481 -0.825128 1.360588\n C 2.563688 -1.185879 2.437882\n C 4.682690 -0.959570 1.321395\n N 5.829072 -1.057076 1.261147\n H 2.749188 0.502418 -1.820823\n H 3.960549 -0.737793 -1.376484\n H 4.116988 0.882421 -0.732146\n H 1.486517 -1.065088 2.421856\n H 3.040109 -1.592662 3.320442"
  },
  {
    "path": "test/qm7/5473.xyz",
    "content": "16\ncharge = 0\n C 3.211765 -0.093100 -1.237420\n C 2.454855 -0.331138 0.054788\n O 1.235906 -0.361338 0.035496\n C 3.176219 -0.522444 1.310493\n C 2.334454 -0.749882 2.526247\n C 4.527529 -0.488350 1.327984\n N 5.335875 -0.646636 2.401426\n H 2.481589 0.021138 -2.036285\n H 3.871146 -0.930959 -1.477532\n H 3.823267 0.811182 -1.184646\n H 1.655396 0.090444 2.689521\n H 2.924315 -0.885819 3.435064\n H 1.703504 -1.633070 2.400481\n H 5.066578 -0.318023 0.402940\n H 4.962247 -0.811091 3.316938\n H 6.330765 -0.603213 2.304006"
  },
  {
    "path": "test/qm7/5474.xyz",
    "content": "10\ncharge = 0\n C 1.087239 -0.051513 0.020520\n C 2.581293 -0.010551 0.092917\n O 3.209189 0.499665 0.985130\n C 3.284133 -0.646032 -1.017530\n C 3.866518 -1.170878 -1.934780\n C 4.531775 -1.763612 -2.970981\n N 5.088320 -2.266106 -3.849282\n H 0.666607 0.446843 0.892040\n H 0.745418 -1.089267 -0.024149\n H 0.745918 0.436751 -0.896474"
  },
  {
    "path": "test/qm7/5475.xyz",
    "content": "14\ncharge = 0\n C 0.994538 -0.182796 -0.186253\n C 2.497408 -0.163604 -0.197172\n O 3.146663 -0.829021 -0.964603\n C 3.163262 0.741595 0.816473\n C 4.682268 0.677361 0.729844\n C 5.317649 1.550260 1.702476\n N 5.803205 2.245575 2.478733\n H 0.625956 -0.845093 -0.967035\n H 0.599401 0.825606 -0.337405\n H 0.629978 -0.522459 0.787498\n H 2.816855 0.462845 1.817378\n H 2.806441 1.765160 0.660026\n H 5.016889 0.956614 -0.272064\n H 5.028297 -0.346532 0.890304"
  },
  {
    "path": "test/qm7/5476.xyz",
    "content": "20\ncharge = 0\n C 0.871174 0.207262 0.050433\n C 2.384531 0.232939 -0.046035\n O 2.819676 1.204693 -0.987820\n C 3.036494 0.436938 1.314635\n C 4.559003 0.417239 1.292373\n C 5.166868 -0.947913 1.008437\n N 4.766552 -1.922492 2.014688\n H 0.428012 0.077713 -0.938652\n H 0.495002 1.144582 0.475338\n H 0.532318 -0.608346 0.693699\n H 2.722856 -0.718210 -0.469188\n H 2.516426 2.065289 -0.682743\n H 2.674988 -0.337581 1.997230\n H 2.690111 1.399072 1.716147\n H 4.934779 0.771292 2.260335\n H 4.922336 1.124514 0.541169\n H 6.257976 -0.830736 0.920647\n H 4.819765 -1.310697 0.036199\n H 5.163992 -1.681013 2.915110\n H 5.111039 -2.844425 1.779777"
  },
  {
    "path": "test/qm7/5477.xyz",
    "content": "14\ncharge = 0\n C 0.850012 0.136367 -0.122850\n C 2.366582 -0.060219 -0.083774\n O 3.023343 1.170237 0.185140\n C 2.738088 -1.096745 0.949048\n C 3.385312 -2.229565 0.735304\n C 2.827243 -0.473317 -1.418561\n N 3.152575 -0.827677 -2.461339\n H 0.501763 0.428653 0.871162\n H 0.343239 -0.785983 -0.410209\n H 0.598453 0.925091 -0.832368\n H 2.845262 1.403293 1.101728\n H 2.411391 -0.833044 1.954331\n H 3.714514 -2.520139 -0.256860\n H 3.605824 -2.906552 1.551857"
  },
  {
    "path": "test/qm7/5478.xyz",
    "content": "12\ncharge = 0\n C 0.913740 0.118078 -0.105023\n C 2.430239 -0.044001 -0.067403\n O 2.714066 -0.954209 0.972856\n C 2.945225 -0.521701 -1.356894\n C 3.369896 -0.931401 -2.400188\n C 3.057816 1.267489 0.228244\n N 3.542188 2.277963 0.482772\n H 0.469880 -0.852057 -0.326323\n H 0.625030 0.835968 -0.871554\n H 0.569659 0.463885 0.869620\n H 3.656461 -1.152986 0.961845\n H 3.746410 -1.293728 -3.328272"
  },
  {
    "path": "test/qm7/5479.xyz",
    "content": "18\ncharge = 0\n C 3.996121 -1.096957 -0.288501\n C 2.761487 -0.221685 -0.211814\n O 1.899074 -0.636664 0.842867\n C 3.027478 1.249319 -0.095083\n C 4.212705 1.848151 -0.097963\n C 4.409819 3.322636 0.027525\n N 5.324838 3.618245 1.122051\n H 3.693253 -2.143568 -0.340963\n H 4.627777 -0.966627 0.595148\n H 4.595940 -0.866032 -1.171660\n H 2.162483 -0.385312 -1.116006\n H 2.337216 -0.424864 1.672810\n H 2.127584 1.853705 0.014600\n H 5.126829 1.266274 -0.189022\n H 3.428265 3.813758 0.108440\n H 4.874499 3.695903 -0.893052\n H 4.898599 3.379225 2.008976\n H 5.545043 4.605602 1.149436"
  },
  {
    "path": "test/qm7/5480.xyz",
    "content": "14\ncharge = 0\n C 0.961550 0.076686 -0.156482\n C 2.460452 -0.027821 0.063980\n O 3.188451 0.583038 -0.986436\n C 2.860850 0.558199 1.382007\n C 3.410565 -0.141387 2.372990\n C 3.771467 0.440408 3.618966\n N 4.067483 0.893953 4.636103\n H 0.701094 -0.344047 -1.129461\n H 0.638870 1.122819 -0.133053\n H 0.409866 -0.459540 0.618212\n H 2.759416 -1.079907 0.040633\n H 2.824453 1.459582 -1.144349\n H 2.683191 1.623814 1.514792\n H 3.607592 -1.204097 2.265977"
  },
  {
    "path": "test/qm7/5481.xyz",
    "content": "18\ncharge = 0\n C 2.442601 -1.511469 -0.705102\n C 2.379647 -0.061503 -0.240634\n O 2.983317 0.087251 1.029851\n C 2.970512 0.894079 -1.255143\n C 2.229084 1.823980 -1.846100\n C 4.431363 0.751079 -1.584290\n N 5.257856 0.895137 -0.382646\n H 1.962350 -2.147549 0.040531\n H 3.477194 -1.848065 -0.810096\n H 1.933311 -1.645581 -1.663152\n H 1.327256 0.210621 -0.108686\n H 3.938393 0.178167 0.865861\n H 1.172743 1.930937 -1.623381\n H 2.649647 2.505970 -2.578577\n H 4.692059 1.460615 -2.380334\n H 4.614979 -0.252411 -1.982667\n H 5.260604 1.860221 -0.073743\n H 6.216682 0.630521 -0.568192"
  },
  {
    "path": "test/qm7/5482.xyz",
    "content": "14\ncharge = 0\n C 1.022423 0.121973 -0.074943\n C 2.518568 -0.087776 0.070901\n O 3.256616 0.996546 -0.447122\n C 2.911801 -0.369104 1.508264\n C 3.430405 -1.519253 1.930723\n C 2.698717 0.714108 2.417759\n N 2.505432 1.628253 3.092376\n H 0.782551 0.321752 -1.120541\n H 0.689389 0.972937 0.527015\n H 0.467519 -0.759617 0.252502\n H 2.828649 -0.954422 -0.518770\n H 2.944269 1.809011 -0.034446\n H 3.600318 -2.331665 1.233481\n H 3.695953 -1.679721 2.968002"
  },
  {
    "path": "test/qm7/5483.xyz",
    "content": "20\ncharge = 0\n C 2.972601 1.340545 -0.614885\n C 2.544967 -0.044945 -0.154902\n O 2.895318 -1.024078 -1.110329\n C 3.053243 -0.402976 1.252140\n C 2.451435 -1.718712 1.728647\n C 4.577413 -0.410584 1.359645\n N 5.185546 -1.396411 0.463085\n H 2.507118 1.564506 -1.576155\n H 4.055254 1.398059 -0.753789\n H 2.674203 2.112079 0.101387\n H 1.448504 -0.058138 -0.107314\n H 3.831376 -1.233007 -0.942694\n H 2.706595 0.392428 1.924261\n H 2.688929 -2.534548 1.042343\n H 1.361888 -1.651952 1.774526\n H 2.812817 -1.983033 2.726770\n H 4.854976 -0.566730 2.412709\n H 4.966919 0.570905 1.078277\n H 5.026196 -2.336717 0.804034\n H 6.187501 -1.266392 0.412244"
  },
  {
    "path": "test/qm7/5484.xyz",
    "content": "20\ncharge = 0\n C 3.744985 -1.151482 -0.165455\n C 2.915044 0.066610 0.209584\n O 1.707113 0.073436 -0.515806\n C 2.598929 0.183408 1.722004\n C 1.939299 1.531767 1.982880\n C 3.858719 0.058447 2.572151\n N 1.610173 -0.860763 2.017128\n H 3.842302 -1.189017 -1.251497\n H 3.255304 -2.077812 0.150030\n H 4.747513 -1.121155 0.266769\n H 3.463802 0.968574 -0.086408\n H 1.103247 -0.457160 0.028920\n H 1.638599 1.616416 3.031813\n H 1.059475 1.661811 1.352165\n H 2.635912 2.345315 1.770402\n H 3.626395 0.253582 3.622644\n H 4.291745 -0.942210 2.504584\n H 4.622814 0.776481 2.259416\n H 1.087046 -0.637078 2.853913\n H 2.057804 -1.755880 2.171873"
  },
  {
    "path": "test/qm7/5485.xyz",
    "content": "16\ncharge = 0\n C 0.931090 0.072693 0.110337\n C 2.436162 -0.025549 -0.031580\n O 2.883589 -1.360001 -0.006824\n C 2.966309 0.715466 -1.280948\n C 4.491719 0.762600 -1.317117\n C 2.437405 0.069464 -2.478141\n N 2.016797 -0.487832 -3.392634\n H 0.611205 -0.447898 1.014024\n H 0.427376 -0.383065 -0.747550\n H 0.605963 1.113740 0.177709\n H 2.916098 0.450108 0.829706\n H 2.413118 -1.851422 -0.689519\n H 2.567331 1.736080 -1.262741\n H 4.900714 -0.246856 -1.275932\n H 4.859715 1.320267 -0.453682\n H 4.851009 1.251505 -2.223209"
  },
  {
    "path": "test/qm7/5486.xyz",
    "content": "16\ncharge = 0\n C 0.914058 0.148101 0.018190\n C 2.433240 0.055618 0.061619\n O 2.910593 -0.099986 1.387539\n C 2.928485 -1.010028 -0.810461\n C 3.309122 -1.925923 -1.491191\n C 3.814246 -3.009270 -2.322995\n N 4.810199 -3.800030 -1.608846\n H 0.581408 0.950895 0.678167\n H 0.466407 -0.791494 0.350359\n H 0.566092 0.351968 -0.996556\n H 2.854700 1.008880 -0.274361\n H 2.764346 -1.015054 1.645928\n H 4.179567 -2.569389 -3.264602\n H 2.982630 -3.669540 -2.591693\n H 5.574781 -3.205243 -1.313667\n H 5.195427 -4.504405 -2.226031"
  },
  {
    "path": "test/qm7/5487.xyz",
    "content": "12\ncharge = 0\n C 0.941611 -0.057319 0.071244\n C 2.463233 -0.000047 0.065308\n O 2.985497 0.422933 -1.174836\n C 2.961792 0.829728 1.162684\n C 3.354367 1.541640 2.053185\n C 3.805585 2.343157 3.064708\n N 4.183323 3.022013 3.919601\n H 0.607814 -0.699603 -0.744604\n H 0.519546 0.940905 -0.066987\n H 0.569452 -0.457024 1.016192\n H 2.860428 -1.010550 0.208363\n H 2.698952 1.327766 -1.335057"
  },
  {
    "path": "test/qm7/5488.xyz",
    "content": "16\ncharge = 0\n C 0.913762 0.310440 -0.421362\n C 2.399362 0.071957 -0.242374\n O 3.078941 1.265877 0.107535\n C 2.679147 -1.034590 0.765940\n C 4.175627 -1.308355 0.903679\n C 4.468804 -2.297322 1.926839\n N 4.679567 -3.081083 2.741425\n H 0.742450 1.108174 -1.145819\n H 0.452063 0.601716 0.528394\n H 0.407255 -0.591337 -0.772713\n H 2.834263 -0.214755 -1.206791\n H 2.620265 1.665221 0.853228\n H 2.160981 -1.949096 0.463613\n H 2.268267 -0.748158 1.740617\n H 4.699029 -0.380303 1.147905\n H 4.588317 -1.663504 -0.045944"
  },
  {
    "path": "test/qm7/5489.xyz",
    "content": "14\ncharge = 0\n C 1.130577 -0.058413 0.528370\n C 2.568338 -0.080939 0.033678\n O 2.698541 -0.771617 -1.194871\n C 2.820721 -2.116750 -1.145724\n C 2.820005 -2.919118 -0.087686\n C 3.063916 1.280530 -0.189091\n N 3.433602 2.359611 -0.322756\n H 0.775176 -1.077924 0.676241\n H 0.493480 0.437820 -0.203934\n H 1.065516 0.481325 1.474392\n H 3.226448 -0.540264 0.781921\n H 2.934676 -2.502197 -2.152603\n H 2.695205 -2.585976 0.933743\n H 2.953008 -3.979478 -0.249460"
  },
  {
    "path": "test/qm7/5490.xyz",
    "content": "18\ncharge = 0\n C 0.960870 -1.570089 1.639105\n C 2.382564 -1.597499 2.136045\n O 3.142779 -0.695599 1.354451\n C 4.451098 -0.584903 1.648499\n C 5.146912 -1.224294 2.587455\n C 6.605935 -0.984847 2.785660\n N 6.867160 -0.515528 4.141987\n H 0.347111 -2.258014 2.224423\n H 0.911085 -1.870632 0.590949\n H 0.537744 -0.568053 1.730419\n H 2.812902 -2.603641 2.050789\n H 2.439399 -1.301308 3.191305\n H 4.927600 0.132072 0.985810\n H 4.676272 -1.928563 3.264234\n H 6.967606 -0.305671 1.997234\n H 7.153942 -1.926221 2.660051\n H 6.420825 0.381793 4.288815\n H 7.860507 -0.389804 4.293370"
  },
  {
    "path": "test/qm7/5491.xyz",
    "content": "14\ncharge = 0\n C 0.362681 0.016179 0.079841\n C 1.863969 -0.060101 0.145936\n O 2.350542 -0.355560 -1.160232\n C 3.659876 -0.466416 -1.324888\n C 4.615371 -0.332351 -0.389795\n C 5.977994 -0.483885 -0.738723\n N 7.094590 -0.603616 -1.002782\n H -0.038454 0.241714 1.069742\n H -0.059807 -0.932448 -0.255029\n H 0.043710 0.800804 -0.608012\n H 2.194429 -0.847480 0.833237\n H 2.298378 0.889576 0.479022\n H 3.914113 -0.691355 -2.355213\n H 4.395118 -0.108460 0.645587"
  },
  {
    "path": "test/qm7/5492.xyz",
    "content": "18\ncharge = 0\n C 1.556665 -0.633811 -0.538171\n C 3.048053 -0.523878 -0.352954\n O 3.648525 -0.469124 -1.630995\n C 4.997745 -0.391584 -1.687188\n C 5.826426 -0.325416 -0.647036\n C 5.432054 -0.389223 -3.124426\n N 6.839990 -0.091646 -3.284310\n H 1.061455 -0.677493 0.434183\n H 1.300954 -1.536769 -1.095697\n H 1.168807 0.228636 -1.083514\n H 3.442861 -1.386017 0.199249\n H 3.309299 0.379888 0.212156\n H 5.487239 -0.325209 0.378566\n H 6.888797 -0.296692 -0.840671\n H 4.755264 0.294088 -3.660553\n H 5.238654 -1.386904 -3.534233\n H 7.026307 0.876690 -3.054599\n H 7.123814 -0.236517 -4.243606"
  },
  {
    "path": "test/qm7/5493.xyz",
    "content": "14\ncharge = 0\n C 0.618365 0.254188 0.438236\n C 2.058566 -0.025972 0.105005\n O 2.079180 -1.069867 -0.869927\n C 3.269846 -1.499590 -1.331137\n C 3.363300 -2.468243 -2.242407\n C 4.462277 -0.885705 -0.814887\n N 5.417339 -0.392865 -0.400901\n H 0.561157 1.049963 1.183487\n H 0.134119 -0.635183 0.845095\n H 0.069504 0.572697 -0.449634\n H 2.614827 -0.344545 0.992893\n H 2.550197 0.863795 -0.302285\n H 2.470566 -2.935817 -2.636169\n H 4.332757 -2.790438 -2.591370"
  },
  {
    "path": "test/qm7/5494.xyz",
    "content": "20\ncharge = 0\n C 2.007742 -2.266738 -2.220184\n C 2.930894 -1.426271 -1.373822\n O 4.151792 -1.272165 -2.055838\n C 5.091906 -0.429510 -1.410172\n C 5.817053 -1.148812 -0.287459\n C 6.047324 0.047677 -2.484397\n N 5.334822 0.823282 -3.482997\n H 1.049564 -2.404851 -1.714343\n H 2.444721 -3.249926 -2.405568\n H 1.823094 -1.786658 -3.183339\n H 3.087690 -1.907686 -0.398063\n H 2.486231 -0.438226 -1.181293\n H 4.561697 0.449825 -1.014071\n H 6.365576 -2.009165 -0.678739\n H 5.122661 -1.505252 0.475404\n H 6.527252 -0.477440 0.201330\n H 6.568035 -0.836374 -2.887350\n H 6.803550 0.683588 -2.014199\n H 4.620723 0.238481 -3.900478\n H 5.959193 1.112820 -4.224510"
  },
  {
    "path": "test/qm7/5495.xyz",
    "content": "16\ncharge = 0\n C 0.989457 0.149324 0.082196\n C 2.456781 -0.171629 0.191475\n O 3.179355 0.775525 -0.576201\n C 4.561629 0.566859 -0.590527\n C 5.182501 1.514881 -1.597653\n C 5.150182 0.771038 0.749880\n N 5.606058 0.929267 1.793309\n H 0.405453 -0.567767 0.662650\n H 0.658770 0.104133 -0.957084\n H 0.785856 1.150298 0.466379\n H 2.666080 -1.183256 -0.186307\n H 2.786871 -0.132365 1.238014\n H 4.786626 -0.474200 -0.872109\n H 4.965242 2.547273 -1.322661\n H 4.759128 1.313416 -2.581943\n H 6.263823 1.378815 -1.636817"
  },
  {
    "path": "test/qm7/5496.xyz",
    "content": "20\ncharge = 0\n C 1.180503 0.094992 -0.197826\n C 2.687779 0.061810 -0.193936\n O 3.169511 0.977080 -1.145364\n C 4.573897 1.011868 -1.212600\n C 4.998067 2.085321 -2.195805\n C 4.513714 1.781039 -3.609769\n N 4.570516 3.377104 -1.676278\n H 0.783826 -0.612411 0.533682\n H 0.791870 -0.172685 -1.182339\n H 0.816190 1.092556 0.055724\n H 3.051587 -0.950150 -0.431801\n H 3.078304 0.318708 0.802779\n H 4.963116 0.032774 -1.531692\n H 4.993086 1.243225 -0.223053\n H 6.095315 2.078808 -2.193924\n H 3.422786 1.741860 -3.640556\n H 4.899258 0.821824 -3.968370\n H 4.849574 2.556015 -4.303837\n H 3.564443 3.363625 -1.550995\n H 4.777770 4.111557 -2.341960"
  },
  {
    "path": "test/qm7/5497.xyz",
    "content": "16\ncharge = 0\n C 0.918305 0.086443 0.161842\n C 2.420161 -0.033824 0.167500\n O 2.966396 1.050532 -0.551103\n C 4.362202 1.021106 -0.599009\n C 4.809703 2.237795 -1.396024\n C 6.255596 2.309062 -1.510576\n N 7.401545 2.348845 -1.590770\n H 0.471896 -0.743526 0.713376\n H 0.534083 0.068244 -0.859683\n H 0.604748 1.020817 0.630988\n H 2.736239 -0.981151 -0.294280\n H 2.806964 -0.028117 1.197513\n H 4.722725 0.101449 -1.082319\n H 4.794097 1.053965 0.411798\n H 4.443654 3.147836 -0.913349\n H 4.372775 2.201704 -2.397502"
  },
  {
    "path": "test/qm7/5498.xyz",
    "content": "20\ncharge = 0\n C 2.719287 3.591936 -0.601131\n C 3.194254 2.232894 -0.153624\n O 4.439162 2.369711 0.485054\n C 4.959994 1.145457 0.942466\n C 6.257876 1.413091 1.660299\n N 6.038765 2.220439 2.838063\n C 7.262768 2.587711 3.511103\n H 1.754069 3.509231 -1.105442\n H 3.433725 4.040207 -1.294303\n H 2.604640 4.260964 0.254045\n H 3.290337 1.554712 -1.016007\n H 2.467946 1.776525 0.536434\n H 5.131648 0.463855 0.095574\n H 4.248010 0.665260 1.629974\n H 6.967936 1.874909 0.950214\n H 6.691038 0.452949 1.963745\n H 5.525892 3.049638 2.565120\n H 7.997470 3.094038 2.861926\n H 7.744974 1.692040 3.914297\n H 7.039497 3.246822 4.352404"
  },
  {
    "path": "test/qm7/5499.xyz",
    "content": "15\ncharge = 0\n C 3.226835 -1.500688 0.132247\n C 2.578904 -0.132546 -0.006837\n O 1.358552 -0.079609 -0.082968\n C 3.371008 1.065616 -0.048268\n C 4.730420 1.241332 0.019187\n N 5.661357 0.261911 0.146264\n N 5.252145 2.497598 -0.042389\n H 2.435203 -2.247725 0.140200\n H 3.789605 -1.585585 1.068119\n H 3.895138 -1.716260 -0.708383\n H 2.780550 1.969164 -0.149767\n H 5.385250 -0.697456 0.201503\n H 6.637714 0.478158 0.189443\n H 4.636427 3.281069 -0.137140\n H 6.237101 2.669831 0.002101"
  },
  {
    "path": "test/qm7/5500.xyz",
    "content": "15\ncharge = 0\n C 1.500294 0.156783 -0.500739\n C 2.924650 0.599154 -0.345513\n O 3.526620 1.144565 -1.240233\n C 3.571893 0.340602 1.004371\n C 4.924756 -0.343661 0.935340\n N 5.847532 0.316559 0.181435\n N 5.228547 -1.409766 1.563066\n H 1.116921 0.445441 -1.477410\n H 0.882897 0.591331 0.290986\n H 1.442752 -0.929803 -0.383255\n H 2.908038 -0.238404 1.645701\n H 3.711199 1.325003 1.467704\n H 5.488321 0.892110 -0.565997\n H 6.691991 -0.200081 -0.003576\n H 4.447900 -1.742123 2.118722"
  },
  {
    "path": "test/qm7/5501.xyz",
    "content": "17\ncharge = 0\n C 1.989049 -0.501718 1.296395\n C 2.591470 -0.006249 -0.013034\n O 3.604987 0.921715 0.253142\n C 3.104167 -1.147019 -0.859767\n C 2.152107 -2.178968 -1.368367\n N 4.354413 -1.153315 -1.089838\n N 4.908472 -2.187783 -1.785489\n H 1.632387 0.353092 1.873203\n H 2.751050 -1.019582 1.882911\n H 1.147388 -1.178810 1.131382\n H 1.795381 0.492770 -0.590838\n H 4.409776 0.538111 -0.130849\n H 1.123314 -1.940923 -1.101064\n H 2.394553 -3.168135 -0.966236\n H 2.197693 -2.253682 -2.461665\n H 5.786002 -1.897196 -2.187777\n H 4.303990 -2.608038 -2.484200"
  },
  {
    "path": "test/qm7/5502.xyz",
    "content": "17\ncharge = 0\n C 1.533898 0.135071 -0.866640\n C 3.020977 0.112787 -0.563844\n O 3.742756 0.885964 -1.512398\n C 3.327804 0.707358 0.797016\n C 4.701435 0.426282 1.315856\n N 5.414180 -0.516368 0.864599\n N 6.614535 -0.769220 1.459964\n H 1.338338 -0.254529 -1.869419\n H 1.148221 1.156907 -0.820624\n H 0.977477 -0.481422 -0.155713\n H 3.385619 -0.921524 -0.576426\n H 3.756884 0.407262 -2.344030\n H 2.593068 0.343526 1.526882\n H 3.180916 1.792020 0.737775\n H 5.062432 1.059756 2.138592\n H 7.250677 -1.180906 0.795105\n H 7.031594 0.032225 1.927016"
  },
  {
    "path": "test/qm7/5503.xyz",
    "content": "17\ncharge = 0\n C 3.184451 0.390133 -1.514706\n C 2.545182 0.068282 -0.176455\n O 2.562464 -1.318199 0.083128\n C 3.151164 0.861057 0.996771\n C 4.577746 0.460299 1.272196\n N 5.536975 1.238676 0.687362\n N 4.927602 -0.587051 1.915721\n H 2.703069 -0.195347 -2.299544\n H 4.251562 0.152522 -1.509189\n H 3.076927 1.450108 -1.760921\n H 1.483551 0.330484 -0.219951\n H 3.483395 -1.584648 0.194247\n H 2.556461 0.654775 1.888738\n H 3.071528 1.931542 0.783633\n H 5.316520 2.186129 0.442825\n H 6.486692 1.049436 0.962555\n H 4.108490 -1.066388 2.276491"
  },
  {
    "path": "test/qm7/5504.xyz",
    "content": "15\ncharge = 0\n C 0.981421 -0.315198 -0.314253\n C 2.463384 -0.407083 -0.255993\n O 3.172172 0.320336 0.667947\n C 2.564539 1.138191 1.563692\n C 3.262521 1.820212 2.458417\n N 3.099828 -1.155485 -1.054119\n N 4.466692 -1.146950 -1.008323\n H 0.642394 0.701955 -0.533446\n H 0.511718 -0.631831 0.621769\n H 0.645474 -0.972548 -1.112938\n H 1.484818 1.199695 1.500245\n H 4.341683 1.753768 2.510522\n H 2.745725 2.464932 3.154640\n H 4.816503 -2.022409 -1.363917\n H 4.856127 -0.920376 -0.100154"
  },
  {
    "path": "test/qm7/5505.xyz",
    "content": "17\ncharge = 0\n C 1.318137 -0.461553 -0.887687\n C 2.578858 -0.209545 -1.672619\n O 3.673521 -0.279982 -0.766876\n C 4.901510 -0.086333 -1.285979\n C 5.987820 -0.192816 -0.271214\n N 5.047657 0.154769 -2.521920\n N 6.354883 0.291170 -2.979617\n H 0.451942 -0.413636 -1.551142\n H 1.190115 0.286300 -0.102507\n H 1.338429 -1.448710 -0.421671\n H 2.572053 0.774580 -2.151939\n H 2.720676 -0.949433 -2.466277\n H 5.598834 -0.604252 0.658108\n H 6.422930 0.788657 -0.054502\n H 6.788163 -0.832276 -0.651937\n H 6.308505 0.724577 -3.890512\n H 6.921856 0.881084 -2.376320"
  },
  {
    "path": "test/qm7/5506.xyz",
    "content": "17\ncharge = 0\n C 1.500175 -3.272940 1.466382\n C 2.748176 -3.127611 0.633668\n O 3.529346 -2.084722 1.176013\n C 4.720843 -1.848632 0.461467\n C 5.740197 -2.922490 0.656078\n N 6.211892 -3.555411 -0.337424\n N 7.097210 -4.555676 -0.115422\n H 0.867275 -4.067367 1.064601\n H 0.928103 -2.343024 1.469718\n H 1.752996 -3.522659 2.498774\n H 2.493618 -2.891760 -0.410910\n H 3.317158 -4.067243 0.620514\n H 5.103407 -0.897039 0.844100\n H 4.529335 -1.738155 -0.614181\n H 6.051079 -3.145131 1.685676\n H 7.677255 -4.712736 -0.923366\n H 7.630343 -4.492014 0.746522"
  },
  {
    "path": "test/qm7/5507.xyz",
    "content": "17\ncharge = 0\n C 1.051846 -0.036962 0.045229\n C 2.557047 -0.001777 -0.011990\n O 3.067947 -0.111847 1.297338\n C 4.469363 -0.100984 1.340356\n C 4.967011 -0.345025 2.747482\n N 4.126677 -1.090816 3.512850\n N 6.106238 0.027004 3.178944\n H 0.634312 0.051482 -0.959859\n H 0.669630 0.786989 0.650702\n H 0.703498 -0.975790 0.480274\n H 2.905551 0.937287 -0.466993\n H 2.943620 -0.826397 -0.629671\n H 4.866198 0.860437 0.987555\n H 4.876818 -0.891212 0.690016\n H 3.155345 -1.095643 3.254319\n H 4.354907 -1.149520 4.490764\n H 6.609603 0.544085 2.464095"
  },
  {
    "path": "test/qm7/5508.xyz",
    "content": "14\ncharge = 0\n C 3.182538 -1.254596 -0.285877\n C 2.428626 -0.109787 0.326647\n O 1.223304 -0.028435 0.266953\n C 3.202072 0.961036 1.032156\n C 2.485724 2.108161 1.649485\n N 4.467680 0.792319 1.045346\n O 5.119568 1.800956 1.703019\n H 2.470424 -1.932364 -0.752549\n H 3.762905 -1.780284 0.474699\n H 3.897658 -0.889062 -1.025223\n H 1.415166 2.000603 1.489619\n H 2.832898 3.049252 1.216265\n H 2.698085 2.155700 2.720234\n H 6.045542 1.548002 1.635717"
  },
  {
    "path": "test/qm7/5509.xyz",
    "content": "14\ncharge = 0\n C 1.823231 -0.958492 -0.303736\n C 2.416499 0.278556 0.306021\n O 2.217760 0.605382 1.447512\n C 3.320563 1.108088 -0.601752\n C 4.708618 0.564497 -0.562567\n N 5.194293 0.008733 -1.591534\n O 6.475584 -0.455411 -1.370063\n H 1.369248 -1.579455 0.466202\n H 2.583497 -1.518575 -0.853859\n H 1.058502 -0.665325 -1.030303\n H 3.311248 2.133528 -0.225363\n H 2.961968 1.083720 -1.632635\n H 5.283009 0.633716 0.362717\n H 6.725870 -0.823059 -2.222327"
  },
  {
    "path": "test/qm7/5510.xyz",
    "content": "14\ncharge = 0\n C 2.484403 0.898800 1.325779\n C 3.356162 -0.112394 0.641872\n O 3.672893 -1.146544 1.185061\n C 3.785540 0.234043 -0.766732\n C 5.164740 -0.208787 -1.244624\n N 5.584613 -1.404800 -0.789858\n O 5.784920 0.480514 -2.026444\n H 2.111510 0.502139 2.268047\n H 1.652477 1.188653 0.678121\n H 3.067316 1.806114 1.512756\n H 3.712296 1.305839 -0.949330\n H 3.052069 -0.242854 -1.430901\n H 5.096466 -1.831613 -0.014897\n H 6.514495 -1.697000 -1.037340"
  },
  {
    "path": "test/qm7/5511.xyz",
    "content": "16\ncharge = 0\n C 1.076093 0.208801 0.126582\n C 2.521524 -0.250495 -0.006720\n O 2.674223 -1.503460 0.601737\n C 2.968208 -0.258354 -1.446960\n C 2.962019 1.005509 -2.235621\n N 3.338972 -1.386531 -1.894601\n O 3.731854 -1.349981 -3.220284\n H 0.798436 0.209389 1.181569\n H 0.415507 -0.480961 -0.403060\n H 0.930471 1.216567 -0.268810\n H 3.164640 0.479842 0.512515\n H 3.046951 -2.089154 -0.072753\n H 2.909933 1.875338 -1.580569\n H 2.101566 1.030972 -2.910464\n H 3.857119 1.069331 -2.855779\n H 4.005694 -2.255391 -3.389972"
  },
  {
    "path": "test/qm7/5512.xyz",
    "content": "16\ncharge = 0\n C 0.905619 -0.074873 0.072303\n C 2.412139 -0.145618 -0.076252\n O 2.873549 -1.485500 -0.040456\n C 2.890834 0.568812 -1.340390\n C 4.373090 0.597735 -1.460047\n N 4.968259 1.706968 -1.593356\n O 6.341365 1.547536 -1.681995\n H 0.589559 -0.603353 0.973278\n H 0.409840 -0.535815 -0.789318\n H 0.562105 0.960021 0.138245\n H 2.883050 0.329004 0.790406\n H 2.389823 -1.985550 -0.704990\n H 2.514727 1.594542 -1.362362\n H 2.463792 0.046035 -2.208181\n H 4.933500 -0.337129 -1.416805\n H 6.657859 2.450194 -1.774090"
  },
  {
    "path": "test/qm7/5513.xyz",
    "content": "16\ncharge = 0\n C 1.344105 1.196353 0.057034\n C 2.111199 0.076456 0.730419\n O 1.637801 -0.126641 2.062695\n C 1.954214 -1.237570 -0.015040\n C 2.869834 -2.379335 0.394224\n N 3.108374 -2.491548 1.719632\n O 3.334800 -3.142140 -0.428926\n H 1.442937 2.129807 0.619127\n H 0.282549 0.946235 -0.008299\n H 1.723501 1.376152 -0.951227\n H 3.178575 0.338724 0.765029\n H 1.723498 0.699954 2.544711\n H 2.129245 -1.080989 -1.079603\n H 0.918073 -1.577327 0.097994\n H 2.672061 -1.858919 2.371154\n H 3.676221 -3.257323 2.037277"
  },
  {
    "path": "test/qm7/5514.xyz",
    "content": "14\ncharge = 0\n C 0.621359 0.354893 -0.755094\n C 1.962515 -0.273771 -0.888716\n O 2.829855 -0.316995 0.147479\n C 2.521079 0.209857 1.362415\n C 3.385085 0.158447 2.362927\n N 2.282007 -0.776523 -2.011842\n O 3.550584 -1.330536 -2.012636\n H 0.696299 1.414032 -0.493619\n H 0.016774 -0.142212 0.008541\n H 0.115725 0.266202 -1.713936\n H 1.542948 0.665228 1.458821\n H 4.358208 -0.300947 2.247587\n H 3.115578 0.584221 3.318817\n H 3.628094 -1.655587 -2.913235"
  },
  {
    "path": "test/qm7/5515.xyz",
    "content": "16\ncharge = 0\n C 1.163571 -0.322156 0.031283\n C 2.668794 -0.338280 0.066069\n O 3.131622 0.751995 -0.727376\n C 4.458486 0.913705 -0.825000\n C 4.870786 2.068526 -1.666476\n N 5.237297 0.108159 -0.221378\n O 6.573680 0.451719 -0.452727\n H 0.770631 -1.146378 0.630339\n H 0.794943 -0.434752 -0.990136\n H 0.773181 0.613072 0.437244\n H 3.077681 -1.270471 -0.335627\n H 3.056087 -0.228432 1.083640\n H 3.992153 2.578791 -2.055911\n H 5.496895 1.725382 -2.492275\n H 5.473332 2.763718 -1.078797\n H 7.044944 -0.218898 0.046818"
  },
  {
    "path": "test/qm7/5516.xyz",
    "content": "16\ncharge = 0\n C 1.165644 0.403362 -0.238252\n C 2.669437 0.306645 -0.223108\n O 3.035791 -0.854695 0.492797\n C 4.425841 -1.033160 0.597652\n C 5.050363 -1.454730 -0.692648\n N 6.015146 -0.787331 -1.166751\n O 6.492343 -1.327227 -2.344338\n H 0.850085 1.299192 -0.777489\n H 0.772440 0.455054 0.778843\n H 0.728673 -0.467386 -0.730834\n H 3.112001 1.190815 0.259982\n H 3.065064 0.266759 -1.247317\n H 4.568548 -1.821861 1.342940\n H 4.926185 -0.124304 0.957183\n H 4.664664 -2.337516 -1.206787\n H 7.204476 -0.728617 -2.586755"
  },
  {
    "path": "test/qm7/5517.xyz",
    "content": "16\ncharge = 0\n C 1.026511 -0.015096 -0.096821\n C 2.531818 0.045189 -0.084080\n O 2.992540 -0.256574 1.214220\n C 4.389191 -0.225762 1.321079\n C 4.854942 -0.550620 2.727081\n N 3.871213 -0.805288 3.610411\n O 6.038764 -0.568059 2.991127\n H 0.648676 0.216283 -1.094804\n H 0.604851 0.706562 0.605638\n H 0.677256 -1.011822 0.179895\n H 2.883632 1.045479 -0.376950\n H 2.955973 -0.672369 -0.801936\n H 4.790295 0.764936 1.066045\n H 4.860407 -0.953258 0.645747\n H 2.911165 -0.771822 3.316539\n H 4.115355 -1.027269 4.559109"
  },
  {
    "path": "test/qm7/5518.xyz",
    "content": "16\ncharge = 0\n C 2.942195 -1.503598 -1.562332\n C 2.639696 -0.120851 -1.067086\n O 1.710028 0.528904 -1.477132\n C 3.529016 0.448621 0.025919\n N 4.842363 -0.148536 0.076602\n C 5.875832 0.526982 -0.684974\n C 5.848683 0.605716 0.791866\n H 2.157281 -1.828333 -2.242832\n H 3.043271 -2.195681 -0.722867\n H 3.908738 -1.509093 -2.073248\n H 3.016311 0.238595 0.973619\n H 3.542511 1.542588 -0.095223\n H 5.593995 1.422029 -1.234505\n H 6.591612 -0.115673 -1.185600\n H 5.551668 1.554941 1.231186\n H 6.544401 0.022210 1.384707"
  },
  {
    "path": "test/qm7/5519.xyz",
    "content": "18\ncharge = 0\n C 0.971818 -0.174974 -0.111205\n C 2.477166 -0.106190 -0.014659\n O 3.026046 -0.793753 -1.117589\n C 2.990538 1.324263 0.000482\n N 4.440350 1.309997 -0.029376\n C 5.113292 2.540335 0.319306\n C 5.117646 1.389684 1.249902\n H 0.645603 -1.215644 -0.144213\n H 0.626790 0.318155 -1.023283\n H 0.501902 0.306509 0.749797\n H 2.799152 -0.592388 0.921781\n H 3.941011 -0.490221 -1.184701\n H 2.596563 1.864041 0.877388\n H 2.638382 1.835943 -0.901627\n H 4.492207 3.391336 0.587401\n H 5.997938 2.780352 -0.260129\n H 4.499514 1.468346 2.140882\n H 6.005380 0.776870 1.358253"
  },
  {
    "path": "test/qm7/5520.xyz",
    "content": "18\ncharge = 0\n C 0.918830 -0.180092 -0.378060\n C 2.312329 -0.055716 0.215455\n O 3.200609 0.271578 -0.826189\n C 2.353845 1.080063 1.252037\n N 3.740129 1.358473 1.588240\n C 2.696132 -1.348621 0.895891\n C 3.750422 -2.086588 0.583121\n H 0.630961 0.761351 -0.850461\n H 0.184022 -0.430727 0.390799\n H 0.907792 -0.965939 -1.134831\n H 3.924013 0.748947 -0.387672\n H 1.721039 0.819950 2.112146\n H 1.931725 1.974356 0.785387\n H 4.122907 0.639325 2.189428\n H 3.843821 2.249666 2.051889\n H 2.032495 -1.665305 1.699612\n H 4.409126 -1.793053 -0.226440\n H 3.971302 -3.008179 1.109268"
  },
  {
    "path": "test/qm7/5521.xyz",
    "content": "16\ncharge = 0\n C 1.076619 0.148930 -0.048830\n C 2.592635 0.079922 0.003803\n O 3.097025 1.364032 -0.284685\n C 3.082047 -0.330661 1.401938\n N 4.523731 -0.167498 1.457837\n C 3.092349 -0.905320 -0.975398\n C 3.516030 -1.719057 -1.750928\n H 0.725948 0.886497 0.675528\n H 0.635283 -0.822977 0.178121\n H 0.753731 0.455223 -1.044021\n H 3.996368 1.358518 0.081597\n H 2.727585 -1.343666 1.632279\n H 2.628390 0.362076 2.115563\n H 4.993777 -0.932807 0.990199\n H 4.860471 -0.122772 2.408838\n H 3.882922 -2.426540 -2.456631"
  },
  {
    "path": "test/qm7/5522.xyz",
    "content": "18\ncharge = 0\n C 3.225950 -0.846350 -1.266141\n C 2.539964 -0.160829 -0.099114\n O 2.355866 -1.044559 0.991468\n C 3.225929 1.139224 0.381311\n N 2.449767 1.822354 1.399843\n C 4.621703 0.848773 0.853007\n C 5.084287 1.089071 2.072238\n H 2.622357 -1.689172 -1.607054\n H 4.207624 -1.234454 -0.983608\n H 3.360873 -0.157992 -2.105149\n H 1.524722 0.116048 -0.403818\n H 3.223803 -1.218884 1.374035\n H 3.301849 1.804420 -0.489050\n H 2.113856 1.134902 2.067189\n H 1.628720 2.242415 0.982846\n H 5.281264 0.392946 0.118553\n H 4.465022 1.573864 2.818171\n H 6.103644 0.839722 2.343983"
  },
  {
    "path": "test/qm7/5523.xyz",
    "content": "16\ncharge = 0\n C 0.881700 0.040852 -0.010810\n C 2.389323 -0.096172 0.036866\n O 2.844098 -0.522329 1.303254\n C 2.954822 -1.014374 -1.072009\n N 4.407307 -1.025387 -1.149448\n C 2.461426 -2.376703 -0.871266\n C 2.045670 -3.478507 -0.635673\n H 0.544136 0.715360 0.777648\n H 0.400263 -0.930307 0.132883\n H 0.552410 0.441250 -0.973328\n H 2.850625 0.886208 -0.112832\n H 2.469371 -1.396498 1.464208\n H 2.570777 -0.654705 -2.034480\n H 4.779967 -1.244268 -0.231580\n H 4.736942 -0.096570 -1.386014\n H 1.688172 -4.466060 -0.461439"
  },
  {
    "path": "test/qm7/5524.xyz",
    "content": "20\ncharge = 0\n C 1.238273 0.526344 0.274183\n C 2.685792 0.311104 0.648997\n O 2.776019 -0.804234 1.506162\n C 3.559368 0.070945 -0.576014\n N 4.896074 -0.347575 -0.191270\n C 5.570038 -1.072915 -1.244777\n C 5.708307 0.752256 0.283852\n H 0.635620 0.678763 1.170984\n H 0.848398 -0.347700 -0.253311\n H 1.128308 1.404134 -0.367582\n H 3.043986 1.210939 1.175556\n H 3.683939 -1.125422 1.398522\n H 3.572210 0.967715 -1.220547\n H 3.107948 -0.743350 -1.151529\n H 4.972276 -1.935863 -1.544163\n H 6.535093 -1.436170 -0.883899\n H 5.754431 -0.453859 -2.140192\n H 5.221004 1.256318 1.119522\n H 5.901221 1.501817 -0.503736\n H 6.670294 0.374453 0.636432"
  },
  {
    "path": "test/qm7/5525.xyz",
    "content": "15\ncharge = 0\n C 1.661310 -1.084876 -0.863059\n C 2.868466 -0.262589 -0.501749\n O 3.261679 0.642887 -1.190534\n C 3.546381 -0.632556 0.813167\n N 4.918515 -0.247401 0.896937\n C 5.164580 0.983068 1.072121\n N 6.433458 1.467443 1.164106\n H 1.073870 -0.579499 -1.627653\n H 1.046015 -1.293104 0.016039\n H 1.999150 -2.050433 -1.252697\n H 3.453247 -1.712932 0.961587\n H 2.908981 -0.172362 1.590796\n H 4.390411 1.747005 1.213540\n H 7.164724 0.850493 0.848453\n H 6.574834 2.446254 0.991147"
  },
  {
    "path": "test/qm7/5526.xyz",
    "content": "19\ncharge = 0\n C 0.986761 -0.220127 0.121831\n C 2.464945 0.142864 0.182787\n O 3.228622 -0.837849 -0.497600\n C 2.731763 1.500463 -0.480226\n N 2.641488 1.365201 -1.929249\n C 2.940646 0.148064 1.631210\n N 4.365581 0.412382 1.705398\n H 0.638966 -0.249006 -0.914044\n H 0.373691 0.498750 0.673039\n H 0.828865 -1.212887 0.547756\n H 3.256696 -0.522413 -1.416388\n H 3.750098 1.794632 -0.221510\n H 2.049860 2.253345 -0.063199\n H 3.202009 2.059620 -2.401641\n H 1.691624 1.460544 -2.262435\n H 2.644347 -0.815799 2.073593\n H 2.402110 0.931362 2.175788\n H 4.850521 -0.298924 1.170494\n H 4.691306 0.355777 2.661074"
  },
  {
    "path": "test/qm7/5527.xyz",
    "content": "19\ncharge = 0\n C 3.100331 1.250220 -1.150704\n C 2.751540 0.072904 -0.256850\n O 3.206905 -1.147214 -0.810115\n C 3.237473 0.220788 1.194692\n N 2.856893 -0.936094 2.005248\n C 4.746080 0.424769 1.306705\n N 5.454156 -0.757825 0.816514\n H 2.632650 1.119813 -2.128075\n H 4.179211 1.322373 -1.308196\n H 2.749465 2.195005 -0.724457\n H 1.658274 -0.014531 -0.214438\n H 4.158600 -1.191271 -0.599545\n H 2.764861 1.113823 1.618193\n H 2.767363 -1.739224 1.390347\n H 1.950090 -0.793186 2.428827\n H 4.980061 0.655039 2.354418\n H 5.053402 1.284332 0.705488\n H 5.300646 -1.519735 1.468572\n H 6.451680 -0.593188 0.779888"
  },
  {
    "path": "test/qm7/5528.xyz",
    "content": "17\ncharge = 0\n C 0.803648 -0.413614 0.390837\n C 1.957458 0.554159 0.492846\n O 2.175250 0.824933 1.861370\n C 3.223344 -0.009023 -0.145453\n N 4.371537 0.853628 0.038008\n C 4.725244 1.816501 -0.866765\n N 5.768656 2.537339 -0.907125\n H -0.090807 0.014911 0.844459\n H 1.040494 -1.342092 0.916523\n H 0.583510 -0.648762 -0.652923\n H 1.696629 1.486906 -0.032166\n H 2.918109 1.435599 1.912904\n H 3.052737 -0.183727 -1.213338\n H 3.443684 -0.977960 0.310776\n H 5.082171 0.552704 0.684143\n H 3.966977 1.962763 -1.640915\n H 6.406959 2.325832 -0.138992"
  },
  {
    "path": "test/qm7/5529.xyz",
    "content": "14\ncharge = 0\n C 1.185628 -0.473770 0.110228\n C 2.667483 -0.260508 0.027115\n O 3.463934 -1.160566 0.139491\n C 3.129960 1.158731 -0.209499\n N 4.556415 1.209892 -0.266353\n C 5.225764 2.360436 -0.467881\n O 4.701147 3.441362 -0.618770\n H 0.971113 -1.526609 0.281689\n H 0.704450 -0.143830 -0.814705\n H 0.762689 0.126942 0.920252\n H 2.736135 1.801961 0.587887\n H 2.676993 1.533818 -1.136218\n H 5.038573 0.330925 -0.146155\n H 6.321716 2.216738 -0.483882"
  },
  {
    "path": "test/qm7/5530.xyz",
    "content": "18\ncharge = 0\n C 1.086780 -0.251151 0.270432\n C 2.424099 0.446752 0.122897\n O 3.380069 -0.479030 -0.364810\n C 2.315479 1.601609 -0.887438\n N 3.634456 1.949008 -1.393716\n C 2.895315 0.939783 1.493546\n O 4.199207 1.477291 1.456302\n H 0.769612 -0.658506 -0.691084\n H 0.318857 0.440530 0.628297\n H 1.163355 -1.077030 0.980419\n H 3.897049 0.034447 -1.012780\n H 1.775905 2.438621 -0.424057\n H 1.716691 1.254772 -1.734608\n H 4.158452 2.469147 -0.701194\n H 3.578697 2.490848 -2.244108\n H 2.843722 0.100574 2.200455\n H 2.237230 1.731448 1.861645\n H 4.761728 0.770668 1.119994"
  },
  {
    "path": "test/qm7/5531.xyz",
    "content": "18\ncharge = 0\n C 3.247795 -0.351082 -1.289240\n C 2.760684 -0.391132 0.146517\n O 3.243582 -1.539836 0.829460\n C 3.177282 0.821544 0.978099\n N 2.704352 0.758544 2.356485\n C 4.686840 1.049756 1.030776\n O 4.978833 2.146087 1.857918\n H 2.834490 -1.188187 -1.859243\n H 4.336093 -0.416454 -1.336185\n H 2.931955 0.571124 -1.783953\n H 1.659037 -0.409437 0.144153\n H 2.953747 -2.323722 0.357424\n H 2.729661 1.709919 0.518648\n H 2.845311 -0.179915 2.714946\n H 1.716350 0.965028 2.419128\n H 5.078784 1.274746 0.036287\n H 5.180341 0.134483 1.388113\n H 4.349963 2.062924 2.590975"
  },
  {
    "path": "test/qm7/5532.xyz",
    "content": "16\ncharge = 0\n C 1.027551 -0.118928 0.329268\n C 2.517783 -0.058964 0.073007\n O 3.054316 -1.348720 -0.182311\n C 2.894637 0.899007 -1.053885\n N 2.387600 0.489056 -2.342843\n C 1.336872 1.081632 -2.951341\n O 0.668736 1.974035 -2.482271\n H 0.813255 -0.805439 1.150579\n H 0.495769 -0.463613 -0.563160\n H 0.630179 0.865933 0.580506\n H 3.027704 0.295184 0.975631\n H 2.397903 -1.847148 -0.676318\n H 3.984414 0.960737 -1.109619\n H 2.500353 1.896105 -0.848648\n H 2.884897 -0.222778 -2.849795\n H 1.140912 0.655201 -3.953590"
  },
  {
    "path": "test/qm7/5533.xyz",
    "content": "13\ncharge = 0\n C 1.546288 -0.112856 3.217110\n C 2.832433 -0.032748 2.928651\n O 3.238096 -0.037411 1.615396\n C 4.537301 0.042968 1.330697\n N 5.450228 0.125409 2.207915\n N 6.701166 0.195043 1.610982\n C 7.647801 0.278836 2.448056\n H 1.233252 -0.108648 4.251517\n H 0.792380 -0.182990 2.443176\n H 3.633446 0.039297 3.652125\n H 4.724675 0.029711 0.258948\n H 8.659714 0.337533 2.060279\n H 7.476109 0.293357 3.525547"
  },
  {
    "path": "test/qm7/5534.xyz",
    "content": "13\ncharge = 0\n C 3.476670 1.477935 0.536505\n C 2.538275 0.469934 -0.051571\n O 1.434790 0.747939 -0.459951\n C 2.984821 -0.950120 -0.139175\n N 4.136458 -1.290181 0.276532\n N 4.378788 -2.651386 0.114876\n C 5.533569 -2.975077 0.526549\n H 3.004116 2.458035 0.528310\n H 4.409518 1.499136 -0.031499\n H 3.744592 1.191842 1.556147\n H 2.281574 -1.664471 -0.571273\n H 5.826413 -4.017475 0.446591\n H 6.225096 -2.244721 0.950060"
  },
  {
    "path": "test/qm7/5535.xyz",
    "content": "15\ncharge = 0\n C 0.993024 -0.216018 -0.109478\n C 2.489000 -0.295807 -0.004040\n O 3.154431 -0.986275 -0.737308\n C 3.129299 0.540641 1.078020\n N 4.538853 0.374847 1.068984\n N 5.279399 1.029316 1.949909\n C 6.544289 0.882047 1.945425\n H 0.646586 -0.856015 -0.918461\n H 0.680137 0.814974 -0.295209\n H 0.529274 -0.526537 0.830658\n H 2.682540 0.248587 2.040348\n H 2.832904 1.587957 0.916040\n H 4.936294 -0.250507 0.378243\n H 7.117341 1.432760 2.679906\n H 7.068320 0.231030 1.239953"
  },
  {
    "path": "test/qm7/5536.xyz",
    "content": "15\ncharge = 0\n C 0.745898 0.313177 0.086871\n C 2.263179 0.227361 0.174094\n O 2.675547 0.233123 1.511557\n C 2.776594 -0.966452 -0.559349\n N 3.517458 -1.797685 0.046919\n N 3.926237 -2.859198 -0.755797\n C 4.654397 -3.686487 -0.132665\n H 0.406194 1.204599 0.615443\n H 0.290706 -0.561359 0.555863\n H 0.411745 0.376084 -0.951721\n H 2.682988 1.108474 -0.342857\n H 3.262509 -0.530130 1.618189\n H 2.510821 -1.104566 -1.609905\n H 5.022183 -4.549302 -0.679251\n H 4.916843 -3.556840 0.918807"
  },
  {
    "path": "test/qm7/5537.xyz",
    "content": "17\ncharge = 0\n C 3.192686 -1.480957 0.342591\n C 2.627626 -0.070961 0.340206\n O 2.911112 0.606857 1.546191\n C 3.065428 0.744859 -0.873252\n N 4.506115 0.812188 -1.026929\n N 5.178267 1.377803 -0.009467\n C 6.336272 1.860731 -0.204508\n H 2.824683 -2.017405 1.218356\n H 4.283483 -1.463762 0.381039\n H 2.891485 -2.031146 -0.553643\n H 1.534091 -0.130342 0.288367\n H 3.818515 0.935068 1.467064\n H 2.618111 1.745353 -0.794964\n H 2.680194 0.272063 -1.780423\n H 4.827584 1.074016 -1.954051\n H 6.871534 2.262273 0.646439\n H 6.813615 1.875720 -1.188806"
  },
  {
    "path": "test/qm7/5538.xyz",
    "content": "17\ncharge = 0\n C 1.556146 2.317612 -1.662293\n C 2.952132 2.318944 -1.098481\n O 3.138401 1.096048 -0.391792\n C 4.330336 0.927667 0.193407\n N 5.257609 1.782847 0.146187\n N 6.410979 1.530684 0.857935\n C 7.566987 2.141641 0.241991\n H 1.378334 3.243903 -2.212794\n H 0.813277 2.244282 -0.865696\n H 1.411356 1.479036 -2.346184\n H 3.116469 3.155459 -0.412029\n H 3.710320 2.395342 -1.884633\n H 4.383279 -0.028326 0.720653\n H 6.559226 0.536529 1.013475\n H 7.770917 1.779655 -0.775801\n H 8.438526 1.944510 0.869218\n H 7.413116 3.220474 0.195535"
  },
  {
    "path": "test/qm7/5539.xyz",
    "content": "15\ncharge = 0\n C 1.257965 -0.424838 -0.143820\n C 2.680849 0.052387 -0.249326\n O 3.071675 0.544688 1.038897\n C 4.299492 1.013349 1.154100\n N 5.131429 1.045440 0.190861\n N 6.339509 1.589236 0.605175\n C 7.205452 1.644629 -0.317122\n H 0.926178 -0.808136 -1.110982\n H 0.592357 0.389374 0.148583\n H 1.167078 -1.226225 0.591702\n H 2.794119 0.857717 -0.979795\n H 3.365618 -0.748891 -0.539194\n H 4.528663 1.370184 2.157612\n H 8.178631 2.058335 -0.072492\n H 7.002394 1.294450 -1.330710"
  },
  {
    "path": "test/qm7/5540.xyz",
    "content": "17\ncharge = 0\n C 2.574849 -1.959746 -0.914535\n C 3.716508 -1.040074 -0.565886\n O 3.804166 -0.050617 -1.574657\n C 4.781696 0.886079 -1.445294\n N 5.653028 1.008505 -0.526719\n N 4.718067 1.743736 -2.490406\n C 5.633490 2.842175 -2.619391\n H 2.478748 -2.737737 -0.154347\n H 2.744950 -2.440289 -1.879630\n H 1.634152 -1.408474 -0.964071\n H 4.660318 -1.595653 -0.511074\n H 3.547304 -0.561790 0.406264\n H 5.574010 0.293429 0.184153\n H 4.005227 1.584387 -3.175933\n H 5.561623 3.521116 -1.765346\n H 5.394755 3.391809 -3.529926\n H 6.667808 2.492253 -2.676432"
  },
  {
    "path": "test/qm7/5541.xyz",
    "content": "16\ncharge = 0\n C 1.033786 0.068263 -0.203923\n C 2.497295 0.066940 0.146012\n O 3.023518 -1.219916 -0.182552\n C 4.317293 -1.411302 0.059028\n N 5.063397 -0.513919 0.554252\n O 6.362622 -0.985704 0.697905\n C 7.155916 0.037052 1.251056\n H 0.597764 1.040514 0.035192\n H 0.496396 -0.696447 0.360022\n H 0.886392 -0.120943 -1.268854\n H 2.665853 0.255375 1.210773\n H 3.053885 0.827815 -0.409776\n H 4.663171 -2.407085 -0.209920\n H 8.158710 -0.381442 1.340890\n H 6.789309 0.331585 2.239458\n H 7.180002 0.915725 0.598835"
  },
  {
    "path": "test/qm7/5542.xyz",
    "content": "18\ncharge = 0\n C 3.983404 -1.154115 1.221030\n C 3.158912 -0.725923 0.019539\n O 1.775139 -0.794267 0.304971\n C 3.483741 0.673187 -0.487293\n O 3.109748 1.590160 0.518739\n C 4.934659 0.902409 -0.872201\n N 5.092263 2.308256 -1.227850\n H 3.605685 -2.108286 1.591155\n H 3.908206 -0.414852 2.021380\n H 5.038539 -1.283333 0.966256\n H 3.324591 -1.429307 -0.804084\n H 1.568087 -0.014552 0.832474\n H 2.857233 0.836529 -1.380838\n H 3.559819 2.415421 0.285694\n H 5.226940 0.201130 -1.666483\n H 5.569240 0.707330 -0.004328\n H 4.734944 2.492446 -2.157289\n H 6.062649 2.589869 -1.213679"
  },
  {
    "path": "test/qm7/5543.xyz",
    "content": "16\ncharge = 0\n C 2.638853 -0.433656 1.860668\n C 2.330414 -1.533593 0.874627\n O 3.016368 -2.748605 1.212711\n C 4.265177 -2.876829 0.760279\n O 4.842235 -2.047451 0.107503\n C 4.846088 -4.215884 1.132098\n N 6.283359 -4.194232 1.000122\n H 2.052851 0.455323 1.615292\n H 3.695627 -0.166621 1.823894\n H 2.385254 -0.740136 2.877399\n H 2.607701 -1.242524 -0.139868\n H 1.273656 -1.802208 0.895604\n H 4.333148 -4.945648 0.484344\n H 4.541716 -4.449793 2.156664\n H 6.539189 -3.556981 0.254834\n H 6.646953 -5.110261 0.780147"
  },
  {
    "path": "test/qm7/5544.xyz",
    "content": "14\ncharge = 0\n C 2.821735 -0.979113 -2.636404\n C 2.370650 -1.218781 -1.412615\n O 3.071891 -1.355077 -0.259101\n C 4.446564 -1.120188 -0.260923\n O 5.187265 -2.249327 -0.649352\n N 5.761478 -2.085443 -1.890544\n C 6.421951 -3.103481 -2.241999\n H 2.098986 -0.876140 -3.434226\n H 3.871798 -0.903055 -2.883469\n H 1.312227 -1.328601 -1.203316\n H 4.701128 -0.928767 0.781545\n H 4.711528 -0.276185 -0.903736\n H 6.910539 -3.050351 -3.207122\n H 6.505859 -3.995089 -1.623417"
  },
  {
    "path": "test/qm7/5545.xyz",
    "content": "14\ncharge = 0\n C 2.894303 1.344825 -1.289531\n C 2.291312 0.280170 -0.424714\n O 1.165899 0.336844 0.002066\n C 3.127349 -0.942623 -0.101925\n O 4.490179 -0.717738 -0.395367\n N 5.150196 -1.919692 -0.509183\n C 6.395372 -1.763885 -0.660431\n H 2.151477 2.114772 -1.488449\n H 3.259232 0.911293 -2.224429\n H 3.766586 1.777461 -0.792649\n H 2.747731 -1.776150 -0.703615\n H 2.984071 -1.195598 0.953225\n H 6.983430 -2.666452 -0.772269\n H 6.870872 -0.784526 -0.681429"
  },
  {
    "path": "test/qm7/5546.xyz",
    "content": "16\ncharge = 0\n C 0.807156 0.397642 0.145329\n C 2.263169 -0.013938 0.168108\n O 2.351359 -1.233148 0.873021\n C 2.808460 -0.139653 -1.242802\n O 4.230860 -0.195543 -1.311656\n N 4.704558 -1.327436 -0.702864\n C 5.960843 -1.439429 -0.792100\n H 0.415648 0.406609 1.163431\n H 0.215948 -0.314891 -0.435654\n H 0.683323 1.394499 -0.283412\n H 2.851510 0.764488 0.680581\n H 3.201759 -1.630640 0.640858\n H 2.558574 0.748069 -1.826805\n H 2.379419 -1.022543 -1.730166\n H 6.406813 -2.309913 -0.327538\n H 6.576431 -0.705774 -1.309722"
  },
  {
    "path": "test/qm7/5547.xyz",
    "content": "16\ncharge = 0\n C 3.141947 0.775949 2.240321\n C 2.446630 -0.325648 1.477581\n O 3.118653 -1.578509 1.628096\n C 4.134424 -1.808146 0.768324\n O 4.473687 -1.051245 -0.111301\n N 4.702184 -3.004164 1.040048\n C 5.799546 -3.528927 0.274982\n H 2.568137 1.702470 2.158383\n H 4.137997 0.954799 1.832901\n H 3.231237 0.521712 3.298620\n H 2.380747 -0.084471 0.415508\n H 1.442692 -0.503702 1.866464\n H 4.309400 -3.535957 1.796080\n H 6.056998 -2.792010 -0.484040\n H 5.530145 -4.464555 -0.223295\n H 6.676394 -3.705407 0.904127"
  },
  {
    "path": "test/qm7/5548.xyz",
    "content": "16\ncharge = 0\n C 1.393237 0.716238 -0.946805\n C 2.787449 0.299365 -0.555371\n O 3.063788 0.826545 0.732049\n C 4.222424 0.369514 1.320823\n O 5.397476 0.978019 0.821290\n N 5.941580 0.237270 -0.201871\n C 6.966014 0.789893 -0.695278\n H 1.148874 0.330554 -1.939057\n H 1.310687 1.804536 -0.971314\n H 0.659361 0.332971 -0.235178\n H 3.521374 0.668736 -1.279940\n H 2.878928 -0.795374 -0.527438\n H 4.331513 -0.717087 1.214122\n H 4.176869 0.666114 2.369120\n H 7.459322 0.261166 -1.501710\n H 7.348804 1.745429 -0.340443"
  },
  {
    "path": "test/qm7/5549.xyz",
    "content": "16\ncharge = 0\n C 3.072826 1.668153 -0.004102\n C 2.499721 0.330713 0.396228\n O 1.407465 -0.066129 0.032702\n N 3.289223 -0.412539 1.197487\n C 4.604183 -0.237375 1.793211\n C 4.442394 -1.632442 2.437689\n C 3.054443 -1.728406 1.763079\n H 2.355288 2.175378 -0.644594\n H 4.015833 1.544407 -0.543005\n H 3.274813 2.286232 0.874630\n H 4.670931 0.597833 2.497797\n H 5.418768 -0.149698 1.067115\n H 4.419457 -1.627354 3.525819\n H 5.164477 -2.372870 2.098647\n H 2.196472 -1.767565 2.439222\n H 2.941817 -2.514229 1.011684"
  },
  {
    "path": "test/qm7/5550.xyz",
    "content": "16\ncharge = 0\n C 3.273107 -0.804829 -1.408740\n C 2.563358 -0.087016 -0.290969\n O 1.353120 -0.032174 -0.211798\n N 3.356676 0.506805 0.648995\n C 4.770730 0.650825 0.593475\n C 5.518166 0.654139 1.888047\n C 5.651977 -0.508368 0.956466\n H 2.523257 -1.242731 -2.062841\n H 3.930094 -1.586212 -1.021909\n H 3.896488 -0.112777 -1.980703\n H 2.845967 1.060124 1.320288\n H 5.149164 1.319154 -0.176916\n H 4.939087 0.502510 2.790664\n H 6.348329 1.340697 1.990752\n H 5.156829 -1.428291 1.239877\n H 6.577539 -0.633053 0.408802"
  },
  {
    "path": "test/qm7/5551.xyz",
    "content": "16\ncharge = 0\n C 0.902400 0.548085 0.247887\n C 2.323457 0.257650 0.662870\n O 2.718586 0.481923 1.789682\n N 3.117213 -0.269132 -0.305778\n C 4.508467 -0.593217 -0.088039\n C 5.402608 0.111648 -1.055091\n C 6.239922 -0.500898 -1.879801\n H 0.701815 1.606768 0.418307\n H 0.230454 -0.019429 0.893347\n H 0.687800 0.305280 -0.793918\n H 2.732359 -0.413842 -1.222828\n H 4.667130 -1.675549 -0.149356\n H 4.723610 -0.282831 0.938154\n H 5.334810 1.197496 -1.055418\n H 6.322101 -1.583661 -1.898957\n H 6.880888 0.052889 -2.555641"
  },
  {
    "path": "test/qm7/5552.xyz",
    "content": "14\ncharge = 0\n C 1.123336 0.102899 0.057788\n C 2.629956 0.143977 0.039939\n O 3.243856 1.123281 -0.332743\n N 3.249014 -0.988766 0.464818\n C 4.687810 -1.077049 0.555629\n C 5.128526 -1.612774 1.834882\n C 5.485609 -2.076878 2.882074\n H 0.765377 0.897736 0.713918\n H 0.712207 -0.850437 0.392517\n H 0.758476 0.318831 -0.947159\n H 2.699634 -1.758893 0.802598\n H 5.068231 -0.062585 0.407273\n H 5.095646 -1.693560 -0.254391\n H 5.808110 -2.477492 3.814056"
  },
  {
    "path": "test/qm7/5553.xyz",
    "content": "16\ncharge = 0\n C 0.595185 -0.615917 2.124278\n C 1.594905 0.510193 1.939264\n O 1.391326 1.164562 0.679073\n N 1.798936 0.351478 -0.344152\n C 1.609624 0.877622 -1.478627\n C 1.447498 1.571662 2.978914\n C 2.353226 1.832319 3.908457\n H 0.693060 -1.339182 1.313168\n H -0.425210 -0.224852 2.125307\n H 0.772712 -1.125179 3.073498\n H 2.615523 0.113865 1.954111\n H 1.920428 0.298086 -2.339268\n H 1.162671 1.862787 -1.604551\n H 0.510547 2.124243 2.955413\n H 3.296109 1.295561 3.946579\n H 2.186060 2.587342 4.667733"
  },
  {
    "path": "test/qm7/5554.xyz",
    "content": "14\ncharge = 0\n C 1.105977 -0.224631 -0.117021\n C 2.586562 0.048420 0.081670\n O 2.877900 1.444551 -0.044289\n N 2.869571 1.787578 -1.372979\n C 3.066660 3.024347 -1.545925\n C 3.051819 -0.365790 1.398497\n C 3.409897 -0.738483 2.480627\n H 0.807264 0.110297 -1.111226\n H 0.521039 0.307433 0.634603\n H 0.904147 -1.293295 -0.027273\n H 3.166856 -0.480572 -0.682948\n H 3.088110 3.371268 -2.571749\n H 3.212760 3.719421 -0.720581\n H 3.734237 -1.063044 3.441083"
  },
  {
    "path": "test/qm7/5555.xyz",
    "content": "18\ncharge = 0\n C 0.969507 0.628374 -0.181956\n C 2.466319 0.732232 -0.045129\n O 3.002755 0.908436 -1.346987\n N 4.374605 1.012082 -1.272587\n C 4.902524 1.167965 -2.413488\n C 6.379307 1.291743 -2.548842\n C 6.976927 0.187128 -3.413989\n H 0.515325 0.491530 0.801627\n H 0.693129 -0.221576 -0.809034\n H 0.555011 1.534345 -0.628546\n H 2.889661 -0.174014 0.402010\n H 2.751344 1.583546 0.582814\n H 4.276741 1.199779 -3.309551\n H 6.820036 1.283427 -1.549617\n H 6.609925 2.265697 -2.997231\n H 6.807951 -0.793976 -2.964978\n H 8.053650 0.325894 -3.531390\n H 6.531561 0.178797 -4.412326"
  },
  {
    "path": "test/qm7/5556.xyz",
    "content": "18\ncharge = 0\n C 1.073661 3.935489 0.338812\n C 1.681778 2.942134 -0.623607\n O 3.095569 2.877714 -0.522655\n N 3.649159 3.997170 -1.115212\n C 4.917756 4.018826 -1.003578\n C 5.703986 2.961696 -0.297677\n C 5.626677 5.172998 -1.626732\n H -0.015846 3.928803 0.250117\n H 1.430311 4.943595 0.121347\n H 1.336251 3.687179 1.369603\n H 1.409278 3.179422 -1.656979\n H 1.347301 1.925449 -0.403037\n H 5.358225 2.853068 0.733180\n H 6.768213 3.196703 -0.296515\n H 5.553652 1.990901 -0.777209\n H 6.198550 5.724636 -0.873706\n H 4.915975 5.848725 -2.100898\n H 6.343105 4.823783 -2.377276"
  },
  {
    "path": "test/qm7/5557.xyz",
    "content": "16\ncharge = 0\n C 0.954995 0.084963 -0.478002\n C 2.411846 -0.291450 -0.541013\n O 3.075423 0.389460 0.516554\n N 4.406662 0.082112 0.506035\n C 5.039187 0.674417 1.441672\n C 6.461182 0.466239 1.583142\n C 7.192238 1.047688 2.533013\n H 0.407903 -0.419279 -1.277146\n H 0.824349 1.162020 -0.599270\n H 0.516419 -0.209975 0.477242\n H 2.861665 0.003201 -1.494936\n H 2.553431 -1.370225 -0.417245\n H 4.517042 1.336283 2.135398\n H 6.916663 -0.203595 0.860073\n H 6.745220 1.718389 3.259630\n H 8.257555 0.872162 2.614145"
  },
  {
    "path": "test/qm7/5558.xyz",
    "content": "14\ncharge = 0\n C 0.726897 -0.092205 0.177252\n C 2.232391 -0.105689 0.193722\n O 2.663971 -0.908662 -0.901851\n N 4.022431 -0.960488 -0.934497\n C 4.438034 -1.674009 -1.908427\n C 5.825893 -1.855066 -2.118187\n C 6.988394 -2.050273 -2.354331\n H 0.355623 0.515916 1.004411\n H 0.325387 -1.101400 0.286281\n H 0.349700 0.330871 -0.755657\n H 2.621566 -0.533379 1.122820\n H 2.645625 0.901383 0.080865\n H 3.735484 -2.153466 -2.591306\n H 8.022495 -2.211732 -2.548106"
  },
  {
    "path": "test/qm7/5559.xyz",
    "content": "17\ncharge = 0\n C 4.156542 3.571988 4.435112\n C 3.971676 2.440384 3.453332\n O 2.961898 1.760484 3.444596\n N 4.998765 2.240543 2.596586\n C 5.002786 1.198425 1.605452\n C 6.403954 0.642665 1.439052\n N 7.331001 1.721245 1.118595\n H 4.047427 3.175775 5.445646\n H 3.357080 4.298654 4.281761\n H 5.120270 4.075916 4.348013\n H 5.819291 2.824093 2.625882\n H 4.638858 1.578873 0.640271\n H 4.304547 0.423189 1.924566\n H 6.379135 -0.162554 0.691222\n H 6.721761 0.197631 2.386182\n H 7.193336 2.040009 0.166691\n H 8.290863 1.411780 1.192660"
  },
  {
    "path": "test/qm7/5560.xyz",
    "content": "13\ncharge = 0\n C 0.861205 -0.147001 0.166775\n C 2.313922 -0.351123 -0.168215\n O 2.684048 -1.131665 -1.018368\n N 3.191937 0.405873 0.553496\n C 4.610801 0.260936 0.375677\n C 5.288149 -0.144611 1.605214\n N 5.815008 -0.434835 2.584340\n H 0.314393 0.039948 -0.757506\n H 0.682269 0.670204 0.866502\n H 0.474874 -1.073395 0.595788\n H 2.849231 1.012806 1.277137\n H 5.072794 1.185697 0.014983\n H 4.751058 -0.506113 -0.391412"
  },
  {
    "path": "test/qm7/5561.xyz",
    "content": "13\ncharge = 0\n C 1.112619 -0.060668 -0.143764\n C 2.615603 0.012691 0.052488\n O 3.037867 1.298011 0.491634\n N 3.069321 2.146847 -0.594073\n C 3.384497 3.323824 -0.260292\n C 3.073131 -0.940225 1.065522\n N 3.403821 -1.717774 1.843479\n H 0.822516 0.661141 -0.907706\n H 0.596718 0.171775 0.788482\n H 0.820192 -1.059976 -0.470220\n H 3.132741 -0.219548 -0.884990\n H 3.444488 4.050595 -1.061062\n H 3.592586 3.610507 0.769004"
  },
  {
    "path": "test/qm7/5562.xyz",
    "content": "17\ncharge = 0\n C 1.105128 -0.208529 -0.460915\n C 2.556871 -0.298393 -0.068221\n O 3.056418 -1.532180 -0.560889\n N 4.384297 -1.661156 -0.228437\n C 4.875691 -2.754972 -0.637053\n C 6.308199 -3.063231 -0.368726\n N 6.413079 -4.322466 0.354466\n H 0.680856 0.730832 -0.100505\n H 0.532706 -1.032072 -0.029630\n H 0.992175 -0.242504 -1.546279\n H 2.678121 -0.266544 1.020167\n H 3.138054 0.525067 -0.497439\n H 4.266584 -3.491216 -1.164319\n H 6.760317 -2.196749 0.131509\n H 6.820136 -3.190335 -1.329680\n H 6.064507 -4.214524 1.298946\n H 7.378250 -4.618428 0.419824"
  },
  {
    "path": "test/qm7/5563.xyz",
    "content": "13\ncharge = 0\n C 0.304891 0.030966 -0.696002\n C 1.793412 0.195534 -0.553336\n O 2.186103 -0.494268 0.639103\n N 3.514268 -0.386159 0.827736\n C 3.896307 -0.991504 1.883697\n C 5.277414 -0.969585 2.220803\n N 6.381824 -0.987567 2.546014\n H -0.033718 0.546418 -1.596652\n H -0.220611 0.457123 0.160426\n H 0.033025 -1.022574 -0.781649\n H 2.079356 1.246631 -0.458531\n H 2.333673 -0.236381 -1.400165\n H 3.207056 -1.524343 2.536765"
  },
  {
    "path": "test/qm7/5564.xyz",
    "content": "17\ncharge = 0\n C 7.154772 2.504608 1.995780\n C 6.864360 1.143959 2.573046\n O 7.366417 0.176121 1.654838\n N 7.126204 -1.106976 2.133508\n C 6.120840 -1.779179 1.345243\n C 8.281591 -1.788587 2.475443\n N 9.452742 -1.336259 2.618032\n H 6.781121 3.279335 2.668194\n H 6.670254 2.627670 1.025413\n H 8.228500 2.652690 1.865920\n H 5.786785 0.993229 2.708092\n H 7.350193 1.008195 3.545215\n H 5.167580 -1.258154 1.443821\n H 5.999096 -2.792357 1.730949\n H 6.394958 -1.828026 0.285102\n H 8.073138 -2.839307 2.687556\n H 9.480459 -0.351462 2.352728"
  },
  {
    "path": "test/qm7/5565.xyz",
    "content": "17\ncharge = 0\n C 0.881169 -1.259114 -2.993666\n C 2.246830 -1.595837 -2.454877\n O 2.999889 -0.386665 -2.421000\n N 4.284474 -0.639913 -1.961070\n C 5.297315 -0.350683 -2.878633\n C 6.653256 -0.326917 -2.244166\n N 5.143382 -0.183387 -4.123896\n H 0.264192 -2.159236 -3.027157\n H 0.948645 -0.852030 -4.004327\n H 0.382735 -0.524020 -2.358956\n H 2.761114 -2.325862 -3.089264\n H 2.183289 -2.012055 -1.442754\n H 4.405524 -0.194095 -1.059011\n H 6.842826 -1.247034 -1.686492\n H 6.742722 0.511872 -1.547015\n H 7.400999 -0.214029 -3.025411\n H 4.150051 -0.199196 -4.354315"
  },
  {
    "path": "test/qm7/5566.xyz",
    "content": "16\ncharge = 0\n C 0.390656 -0.042202 -0.161867\n C 1.801569 -0.287839 0.312381\n O 2.040371 -0.893466 1.338194\n N 2.786226 0.213884 -0.478169\n C 4.182344 0.132069 -0.106160\n C 4.830992 -1.165473 -0.553579\n O 4.793328 -1.329774 -1.955259\n H -0.133207 -0.997443 -0.209423\n H 0.331423 0.449979 -1.133897\n H -0.120928 0.573449 0.580084\n H 2.530364 0.758240 -1.281863\n H 4.255364 0.217195 0.981215\n H 4.704270 0.976979 -0.561065\n H 4.352702 -2.007013 -0.039374\n H 5.886213 -1.154360 -0.270173\n H 3.883124 -1.512716 -2.201726"
  },
  {
    "path": "test/qm7/5567.xyz",
    "content": "14\ncharge = 0\n C 3.385025 1.194673 1.196638\n C 2.614979 0.276867 0.304604\n O 1.408747 0.236305 0.265762\n N 3.320773 -0.588411 -0.537042\n C 4.681963 -0.760881 -0.705379\n C 5.055024 -1.808225 -1.723895\n O 5.515260 -0.134955 -0.097191\n H 2.668873 1.781390 1.767460\n H 4.039543 1.842199 0.611581\n H 4.040144 0.628332 1.860003\n H 2.702013 -1.160086 -1.092587\n H 4.202073 -2.294971 -2.196791\n H 5.671474 -2.561515 -1.230849\n H 5.670921 -1.336243 -2.491004"
  },
  {
    "path": "test/qm7/5568.xyz",
    "content": "14\ncharge = 0\n C 1.112107 0.497765 0.163895\n C 2.599366 0.359682 0.371199\n O 3.185177 0.819738 1.331596\n N 3.254174 -0.322652 -0.601052\n C 4.662971 -0.534527 -0.544585\n C 5.133632 -1.310239 -1.733127\n O 4.407972 -1.695751 -2.610023\n H 0.692905 1.058155 0.995917\n H 0.635726 -0.484316 0.112125\n H 0.898518 1.022609 -0.770464\n H 2.773602 -0.705964 -1.400222\n H 4.964259 -1.077563 0.362713\n H 5.222892 0.410908 -0.506207\n H 6.222618 -1.513265 -1.757366"
  },
  {
    "path": "test/qm7/5569.xyz",
    "content": "14\ncharge = 0\n C 0.588531 0.093866 -2.136411\n C 1.847256 -0.514872 -1.555530\n O 1.874651 -0.184689 -0.176787\n N 3.031012 -0.679597 0.384890\n C 3.142372 -0.364335 1.603445\n C 1.836719 -2.017906 -1.749313\n O 2.081842 -2.545791 -2.796137\n H 0.597603 1.175924 -1.998421\n H -0.300602 -0.310904 -1.647754\n H 0.536848 -0.129733 -3.202248\n H 2.736519 -0.113764 -2.053118\n H 4.026768 -0.721874 2.116373\n H 2.399032 0.234656 2.127390\n H 1.545748 -2.600361 -0.848999"
  },
  {
    "path": "test/qm7/5570.xyz",
    "content": "16\ncharge = 0\n C 0.036802 1.222428 0.499667\n C 1.061009 0.190571 0.106062\n O 1.961469 0.808463 -0.803881\n N 2.924842 -0.087468 -1.186953\n C 3.756307 0.414625 -2.001721\n C 4.860409 -0.438056 -2.527115\n O 4.796507 -0.569778 -3.933877\n H -0.676722 0.786293 1.201607\n H -0.513990 1.578762 -0.372916\n H 0.511700 2.079577 0.980782\n H 0.592828 -0.672578 -0.379197\n H 1.619617 -0.170859 0.975827\n H 3.662780 1.445676 -2.347768\n H 4.836003 -1.407705 -2.017329\n H 5.826012 0.031495 -2.320450\n H 3.966828 -1.003457 -4.151818"
  },
  {
    "path": "test/qm7/5571.xyz",
    "content": "14\ncharge = 0\n C 0.709004 -0.007886 0.001025\n C 2.213041 0.000281 0.044238\n O 2.677610 -0.709920 -1.108038\n N 4.022322 -0.741931 -1.134192\n C 4.489334 -1.365053 -2.143970\n C 5.949904 -1.444011 -2.244709\n O 6.519885 -2.002607 -3.147119\n H 0.315107 0.526680 0.867515\n H 0.322185 -1.028254 0.022829\n H 0.340529 0.483257 -0.901339\n H 2.596279 -0.496959 0.939842\n H 2.614668 1.017142 0.014043\n H 3.861780 -1.824100 -2.906739\n H 6.492751 -0.945051 -1.418486"
  },
  {
    "path": "test/qm7/5572.xyz",
    "content": "16\ncharge = 0\n C 0.885938 -0.309251 0.156931\n C 2.293150 0.124946 -0.156249\n O 3.170366 -0.880981 0.351507\n N 4.490889 -0.537348 0.148131\n C 5.148981 0.103751 1.251902\n C 5.147394 -1.236707 -0.811667\n O 6.342260 -1.203238 -0.991030\n H 0.177577 0.430751 -0.220405\n H 0.739766 -0.408458 1.233929\n H 0.662738 -1.269315 -0.311848\n H 2.525408 1.086173 0.316583\n H 2.451236 0.228721 -1.235468\n H 4.729626 1.095466 1.433361\n H 6.199769 0.199783 0.981717\n H 5.057613 -0.499636 2.159630\n H 4.441989 -1.824047 -1.425233"
  },
  {
    "path": "test/qm7/5573.xyz",
    "content": "16\ncharge = 0\n C 0.974508 1.326358 0.323629\n C 1.005902 -0.055146 -0.274659\n O 2.316629 -0.263351 -0.796205\n N 2.418694 -1.517223 -1.365694\n C 2.760874 -1.614017 -2.693622\n C 2.516974 -0.392170 -3.530553\n O 3.196226 -2.658839 -3.123641\n H -0.012754 1.524996 0.745123\n H 1.183808 2.084428 -0.433395\n H 1.714120 1.421509 1.120641\n H 0.272628 -0.163050 -1.081762\n H 0.790854 -0.820623 0.480304\n H 2.863087 -2.193579 -0.756869\n H 1.499058 -0.019373 -3.403768\n H 2.692856 -0.652723 -4.571463\n H 3.194426 0.408993 -3.227745"
  },
  {
    "path": "test/qm7/5574.xyz",
    "content": "17\ncharge = 0\n C 1.008381 1.563842 -0.946156\n C 2.219119 2.045649 -0.188377\n O 3.235086 2.311099 -1.131311\n N 4.372495 2.759739 -0.454527\n C 5.305765 3.007657 -1.288995\n N 6.517006 3.458170 -0.885411\n C 6.820878 3.682087 0.500184\n H 0.195044 1.346141 -0.250521\n H 1.235206 0.653448 -1.504891\n H 0.662924 2.322363 -1.651678\n H 2.568292 1.288555 0.524769\n H 1.995651 2.958374 0.377937\n H 5.170743 2.868752 -2.361514\n H 7.210654 3.635838 -1.583660\n H 6.143964 4.423294 0.936814\n H 7.845656 4.041282 0.588795\n H 6.714527 2.760011 1.080452"
  },
  {
    "path": "test/qm7/5575.xyz",
    "content": "16\ncharge = 0\n C 0.830039 -0.741966 -0.678503\n C 1.845928 0.335022 -0.398549\n O 3.095798 -0.300582 -0.202688\n N 4.058751 0.663197 0.058797\n C 5.192596 0.127332 0.239181\n O 6.286290 0.837260 0.507062\n C 6.112640 2.244124 0.580702\n H -0.152713 -0.292907 -0.836377\n H 0.758884 -1.438181 0.159469\n H 1.097299 -1.306876 -1.573727\n H 1.583100 0.906935 0.499062\n H 1.921836 1.038410 -1.236023\n H 5.376233 -0.943684 0.193273\n H 7.095068 2.654990 0.804013\n H 5.400570 2.503104 1.367638\n H 5.739680 2.635831 -0.368430"
  },
  {
    "path": "test/qm7/5576.xyz",
    "content": "15\ncharge = 0\n C 2.685613 -1.336717 -0.800904\n C 2.032191 -0.118241 -0.212591\n O 0.834955 -0.013561 -0.037813\n N 2.860399 0.906658 0.134119\n N 4.232101 0.863940 -0.048143\n C 4.861068 2.121368 -0.409595\n C 5.023116 1.555846 0.952756\n H 1.906648 -2.064694 -1.014612\n H 3.416259 -1.757878 -0.108357\n H 3.224705 -1.082982 -1.715298\n H 2.420861 1.733428 0.523017\n H 4.212651 2.986289 -0.512579\n H 5.660185 2.053509 -1.138974\n H 4.482833 2.043622 1.758542\n H 5.943904 1.064124 1.245251"
  },
  {
    "path": "test/qm7/5577.xyz",
    "content": "15\ncharge = 0\n C 3.329376 -0.214180 1.320853\n C 2.582182 -0.287835 0.015647\n O 1.385439 -0.486151 -0.033102\n N 3.301640 -0.120899 -1.148905\n N 2.611487 -0.188371 -2.360359\n C 4.671971 0.111520 -1.216156\n C 5.374336 0.273686 -2.332020\n H 2.605233 -0.366922 2.117367\n H 3.809891 0.757486 1.454570\n H 4.101545 -0.983884 1.385799\n H 1.871050 0.506149 -2.330804\n H 2.137957 -1.086205 -2.394154\n H 5.152591 0.153570 -0.248486\n H 4.906821 0.234058 -3.305512\n H 6.438761 0.449389 -2.263328"
  },
  {
    "path": "test/qm7/5578.xyz",
    "content": "14\ncharge = 0\n C 3.223321 -1.306280 -0.084545\n C 2.543266 0.025487 0.021629\n O 1.326698 0.165670 0.036790\n N 3.316065 1.140860 0.105810\n O 2.614809 2.315585 0.199740\n C 4.689504 1.250108 0.109577\n C 5.359629 2.394715 0.196351\n H 2.446389 -2.064970 -0.140782\n H 3.853274 -1.504196 0.785116\n H 3.846825 -1.366828 -0.978918\n H 1.695218 1.968591 0.175693\n H 5.189091 0.294055 0.033164\n H 4.853844 3.346535 0.272245\n H 6.439948 2.376079 0.190921"
  },
  {
    "path": "test/qm7/5579.xyz",
    "content": "16\ncharge = 0\n C 1.556493 0.435332 3.512843\n C 2.832755 -0.096158 2.934945\n O 3.201825 -1.237924 3.002446\n O 3.518080 0.876969 2.315363\n C 4.757024 0.503945 1.707591\n C 5.903128 0.597613 2.694599\n N 7.132503 0.218759 2.019487\n H 1.034168 -0.361396 4.036204\n H 0.927106 0.832366 2.713982\n H 1.770381 1.258508 4.196790\n H 4.908847 1.201315 0.884097\n H 4.674210 -0.511135 1.313022\n H 5.661920 -0.012549 3.576131\n H 5.994615 1.634681 3.029224\n H 7.161740 -0.782549 1.870530\n H 7.938894 0.457513 2.580667"
  },
  {
    "path": "test/qm7/5580.xyz",
    "content": "16\ncharge = 0\n C 0.679746 0.037186 -0.061504\n N 2.123310 0.069453 0.047369\n C 2.969829 -0.876536 -0.639833\n C 2.422696 -1.620269 -1.829536\n O 1.847548 -0.650370 -2.686344\n C 2.416836 0.618383 -2.418390\n C 2.966121 0.558947 -1.017437\n H 0.296048 -0.682471 0.665057\n H 0.293507 -0.225250 -1.052819\n H 0.291845 1.019820 0.215970\n H 3.759760 -1.339528 -0.056113\n H 1.640027 -2.344476 -1.581197\n H 3.240948 -2.160397 -2.327555\n H 1.630297 1.367210 -2.557455\n H 3.233027 0.847576 -3.118813\n H 3.753055 1.253042 -0.738081"
  },
  {
    "path": "test/qm7/5581.xyz",
    "content": "16\ncharge = 0\n C 1.089910 -0.151569 0.009972\n N 2.528982 -0.133975 -0.120283\n C 3.063657 -0.504415 -1.410784\n C 3.084709 0.907635 -0.957565\n C 4.331110 1.559112 -0.491881\n C 4.887046 2.720613 -1.177684\n O 4.201000 2.865112 0.053881\n H 0.762995 -1.159377 0.275773\n H 0.569709 0.148833 -0.913696\n H 0.791326 0.528261 0.810508\n H 2.361987 -0.754104 -2.203866\n H 3.971951 -1.098737 -1.397056\n H 2.377481 1.581133 -1.441322\n H 5.005044 0.907140 0.061581\n H 4.370951 3.123695 -2.046600\n H 5.957832 2.905852 -1.142397"
  },
  {
    "path": "test/qm7/5582.xyz",
    "content": "18\ncharge = 0\n C 1.261378 -0.417688 0.008489\n N 2.644051 -0.546830 -0.390604\n C 2.886495 -0.571679 -1.818898\n C 3.252153 0.614414 -1.011996\n C 4.671898 0.934555 -0.639937\n C 4.798569 1.556174 0.740484\n O 4.147814 2.808400 0.849792\n H 0.793051 -1.404638 0.025371\n H 0.675773 0.229433 -0.664476\n H 1.208386 -0.002684 1.018372\n H 2.026239 -0.486046 -2.479270\n H 3.659547 -1.254413 -2.157626\n H 2.597429 1.476499 -1.149191\n H 5.097888 1.616632 -1.383403\n H 5.260441 0.011681 -0.661641\n H 5.850611 1.747110 0.964352\n H 4.423799 0.851485 1.493911\n H 3.201088 2.655995 0.884873"
  },
  {
    "path": "test/qm7/5583.xyz",
    "content": "18\ncharge = 0\n C 0.692778 -0.028055 -0.365613\n N 2.071999 0.110100 0.045292\n C 3.058621 -0.694757 -0.648003\n C 3.040276 0.777125 -0.822870\n C 2.632723 1.391132 -2.134493\n C 3.999806 1.610048 -0.006204\n O 3.354252 2.729040 0.558252\n H 0.220382 -0.792068 0.256217\n H 0.557726 -0.320855 -1.415709\n H 0.162924 0.913261 -0.201485\n H 2.709990 -1.292024 -1.488575\n H 3.812740 -1.174617 -0.030735\n H 1.889992 0.796845 -2.666169\n H 3.505822 1.485719 -2.785102\n H 2.228453 2.393753 -1.973641\n H 4.805046 1.999127 -0.635354\n H 4.448983 0.982368 0.774125\n H 2.637708 2.374066 1.095458"
  },
  {
    "path": "test/qm7/5584.xyz",
    "content": "16\ncharge = 0\n C 1.734195 -0.251149 0.180930\n N 2.990401 -0.052631 -0.508563\n C 3.014561 -0.370286 -1.907691\n C 3.028970 1.050876 -1.448794\n C 4.259501 1.892068 -1.532884\n C 5.521753 1.351920 -0.925641\n O 4.207025 2.970720 -2.074707\n H 1.673274 -1.286238 0.523431\n H 0.858721 -0.041725 -0.452733\n H 1.693393 0.402394 1.054446\n H 2.093330 -0.706680 -2.378594\n H 3.921362 -0.832526 -2.283497\n H 2.113080 1.612154 -1.622503\n H 5.736630 0.341841 -1.281652\n H 5.394285 1.270859 0.156762\n H 6.349211 2.018902 -1.159211"
  },
  {
    "path": "test/qm7/5585.xyz",
    "content": "16\ncharge = 0\n C 0.827746 0.144700 -0.753365\n N 2.123806 0.035101 -0.123225\n C 2.912866 -1.123810 -0.488502\n C 3.273236 0.223244 -0.982264\n C 4.421842 0.999161 -0.414320\n C 5.721744 0.813123 -1.136867\n O 5.870199 0.158056 -2.131914\n H 0.093161 -0.416533 -0.171298\n H 0.816361 -0.238339 -1.786102\n H 0.518372 1.192363 -0.771432\n H 2.491553 -1.819792 -1.209883\n H 3.483945 -1.582616 0.312647\n H 3.073332 0.400721 -2.037391\n H 4.575805 0.744328 0.641158\n H 4.208881 2.077933 -0.413360\n H 6.583861 1.350560 -0.682872"
  },
  {
    "path": "test/qm7/5586.xyz",
    "content": "15\ncharge = 0\n C 1.038776 0.191722 -0.227491\n N 2.463615 -0.007215 -0.088199\n C 3.075077 -0.943491 -0.996027\n C 3.286927 0.520772 -1.163379\n C 4.545881 1.165527 -0.774739\n N 4.993251 2.127599 -1.465880\n O 6.190862 2.605136 -0.967298\n H 0.511679 -0.561346 0.362695\n H 0.693218 0.119137 -1.270698\n H 0.770960 1.177651 0.157767\n H 2.442946 -1.426572 -1.738330\n H 3.863027 -1.565434 -0.583735\n H 2.779060 0.987801 -2.004202\n H 5.072939 0.801089 0.108649\n H 6.406181 3.322613 -1.569332"
  },
  {
    "path": "test/qm7/5587.xyz",
    "content": "15\ncharge = 0\n C 1.594019 -0.317236 0.216942\n N 2.831282 -0.127491 -0.508828\n C 2.793703 -0.363262 -1.931519\n C 2.890691 1.019328 -1.391342\n C 4.171804 1.794485 -1.468130\n N 5.202748 1.223078 -0.809169\n O 4.246823 2.827279 -2.101437\n H 1.501682 -1.366635 0.504510\n H 0.707340 -0.038537 -0.371647\n H 1.610339 0.288208 1.125364\n H 1.843232 -0.646811 -2.377130\n H 3.670829 -0.833579 -2.362704\n H 2.006904 1.643122 -1.493773\n H 5.015021 0.438419 -0.206600\n H 6.086783 1.698812 -0.783846"
  },
  {
    "path": "test/qm7/5588.xyz",
    "content": "14\ncharge = 0\n C 1.304493 -0.161297 0.048137\n N 2.732385 -0.148247 -0.186599\n C 3.184737 -0.713056 -1.424915\n C 3.178978 0.763861 -1.222812\n C 4.428595 1.538538 -1.019575\n O 5.343765 0.892356 -0.285387\n O 4.615318 2.630270 -1.489059\n H 1.032134 -1.109489 0.515990\n H 0.713560 -0.045192 -0.873695\n H 1.043351 0.647130 0.733444\n H 2.442274 -1.099542 -2.120089\n H 4.125137 -1.251022 -1.386638\n H 2.426804 1.331903 -1.762262\n H 6.110068 1.479887 -0.231340"
  },
  {
    "path": "test/qm7/5589.xyz",
    "content": "16\ncharge = 0\n C 1.353142 0.178126 0.845358\n N 2.302245 -0.089045 -0.195247\n C 2.297031 -1.442010 -0.716608\n C 2.989625 -1.319206 -2.045131\n O 4.185897 -0.554526 -2.010564\n C 2.985942 0.091272 -2.410625\n C 2.291071 0.840419 -1.308049\n H 1.502846 -0.518114 1.674397\n H 0.301926 0.088964 0.511862\n H 1.498386 1.190090 1.231754\n H 1.278527 -1.834830 -0.901537\n H 2.797086 -2.125099 -0.021628\n H 2.959456 -2.130219 -2.765412\n H 2.952719 0.450266 -3.434088\n H 1.270894 1.089007 -1.659185\n H 2.786896 1.777496 -1.032899"
  },
  {
    "path": "test/qm7/5590.xyz",
    "content": "18\ncharge = 0\n C 1.030560 -0.137400 0.008546\n N 2.463678 -0.111686 0.088765\n C 3.110103 0.953092 0.855569\n C 4.181164 -0.056913 1.290838\n C 3.156408 -1.128464 0.884553\n C 3.633219 -2.357621 0.153653\n O 2.581457 -3.218772 -0.234672\n H 0.675408 0.733262 -0.548929\n H 0.548071 -0.125927 1.003702\n H 0.707453 -1.034518 -0.522383\n H 2.502100 1.291924 1.710572\n H 3.419222 1.825677 0.273746\n H 4.506600 -0.036673 2.329189\n H 5.049773 -0.052628 0.630455\n H 2.553584 -1.434818 1.762584\n H 4.370571 -2.885089 0.777939\n H 4.129842 -2.051988 -0.769948\n H 2.159288 -3.555358 0.560121"
  },
  {
    "path": "test/qm7/5591.xyz",
    "content": "16\ncharge = 0\n C 1.026527 -0.106657 0.014239\n N 2.461137 -0.108060 0.045897\n C 3.154962 0.981124 0.728122\n C 4.220952 -0.029231 1.209613\n C 3.149761 -1.092452 0.876477\n C 5.398539 -0.097753 0.292883\n O 6.544166 -0.074841 0.652893\n H 0.668851 0.736609 -0.581523\n H 0.577564 -0.033793 1.021132\n H 0.664308 -1.023978 -0.456162\n H 2.593415 1.390963 1.582088\n H 3.479318 1.806162 0.086219\n H 4.554960 0.043835 2.242519\n H 2.586481 -1.373670 1.779905\n H 3.469720 -2.002115 0.358712\n H 5.138539 -0.174342 -0.786025"
  },
  {
    "path": "test/qm7/5592.xyz",
    "content": "16\ncharge = 0\n C 1.335318 0.522709 -0.447888\n N 2.582154 0.276975 0.222905\n C 2.723584 0.674085 1.625429\n C 3.580936 -0.577331 1.856082\n C 2.947382 -1.100512 0.544476\n C 3.892195 -1.764818 -0.414906\n O 3.959753 -2.950086 -0.589900\n H 1.182170 1.598962 -0.558063\n H 0.468829 0.104274 0.093089\n H 1.357083 0.085452 -1.449020\n H 1.772798 0.624713 2.178729\n H 3.180029 1.653773 1.788680\n H 4.648189 -0.379611 1.748926\n H 3.401956 -1.168080 2.751155\n H 2.092021 -1.764572 0.739863\n H 4.569713 -1.055324 -0.940355"
  },
  {
    "path": "test/qm7/5593.xyz",
    "content": "14\ncharge = 0\n C 0.953855 0.034616 0.060350\n N 2.392518 0.047925 0.065220\n C 3.204171 1.160318 0.070015\n C 4.503757 0.739937 0.073756\n C 4.499408 -0.681962 0.071186\n C 3.179892 -1.056166 0.065970\n O 2.560637 -2.259751 0.061723\n H 0.598069 1.063619 0.060391\n H 0.562873 -0.474029 0.944263\n H 0.568907 -0.471867 -0.827438\n H 2.775653 2.149171 0.070307\n H 5.372860 1.378658 0.077889\n H 5.352189 -1.343088 0.072955\n H 3.233192 -2.944702 0.062313"
  },
  {
    "path": "test/qm7/5594.xyz",
    "content": "14\ncharge = 0\n C 1.058111 0.112818 -0.138722\n N 2.474873 0.072722 0.103284\n C 3.268776 -1.068141 0.229869\n C 4.546650 -0.759361 0.450979\n C 4.663390 0.730693 0.483016\n C 3.237734 1.207465 0.242915\n O 2.815302 2.338865 0.179841\n H 0.677544 -0.905276 -0.211487\n H 0.839439 0.643322 -1.068308\n H 0.541674 0.630177 0.673066\n H 2.808257 -2.042391 0.143222\n H 5.354142 -1.461664 0.583460\n H 5.317514 1.141187 -0.292338\n H 5.021405 1.127174 1.438102"
  },
  {
    "path": "test/qm7/5595.xyz",
    "content": "14\ncharge = 0\n C 1.053448 0.068979 0.200108\n N 2.465732 0.034699 -0.059202\n C 3.254815 -1.157896 -0.164111\n C 4.624996 -0.628422 -0.435278\n C 4.598839 0.700120 -0.476069\n C 3.209715 1.168453 -0.235567\n O 2.782940 2.303704 -0.195861\n H 0.681548 -0.950278 0.304733\n H 0.516229 0.558765 -0.616454\n H 0.836516 0.620052 1.119075\n H 2.908903 -1.811581 -0.977190\n H 3.229760 -1.752095 0.760201\n H 5.481711 -1.274651 -0.571308\n H 5.418629 1.381241 -0.650868"
  },
  {
    "path": "test/qm7/5596.xyz",
    "content": "16\ncharge = 0\n C 1.153710 -0.014244 0.103351\n N 2.533748 0.032228 -0.279492\n C 3.346529 1.210315 -0.100837\n C 4.647196 0.855770 -0.826807\n C 4.692105 -0.666769 -0.770467\n C 3.241750 -1.082890 -0.610868\n O 2.786628 -2.199815 -0.728333\n H 0.563692 0.706886 -0.470277\n H 1.027602 0.207265 1.169562\n H 0.785302 -1.020507 -0.094952\n H 3.514447 1.411673 0.967290\n H 2.854904 2.090660 -0.525638\n H 5.514349 1.336684 -0.374251\n H 4.586082 1.188968 -1.865145\n H 5.235786 -1.035825 0.105206\n H 5.129870 -1.141107 -1.648061"
  },
  {
    "path": "test/qm7/5597.xyz",
    "content": "14\ncharge = 0\n C 0.953532 0.104966 -0.013765\n N 2.390397 0.085624 -0.007691\n C 3.196885 1.174857 -0.004717\n C 4.507607 0.754507 0.001097\n C 4.473957 -0.658634 0.001559\n O 5.523191 -1.522609 0.006365\n C 3.158194 -1.051424 -0.003924\n H 0.612585 1.139591 -0.015590\n H 0.550745 -0.391400 0.872982\n H 0.558248 -0.392060 -0.903515\n H 2.783116 2.170941 -0.006922\n H 5.380695 1.389716 0.004542\n H 6.337076 -1.014541 0.010270\n H 2.721481 -2.036244 -0.005389"
  },
  {
    "path": "test/qm7/5598.xyz",
    "content": "18\ncharge = 0\n C 1.084890 0.013165 0.096823\n N 2.516228 0.008734 0.028357\n C 3.252744 1.060293 0.727681\n C 4.303997 0.011488 1.159792\n C 4.769588 0.033817 2.595307\n O 5.397206 -0.084519 0.272361\n C 3.249404 -1.029942 0.753696\n H 0.689010 0.889966 -0.422204\n H 0.700862 0.027204 1.134706\n H 0.684838 -0.874599 -0.399814\n H 2.707643 1.475174 1.590863\n H 3.605696 1.880384 0.093904\n H 5.390448 0.916025 2.786151\n H 5.369217 -0.854067 2.809685\n H 3.928113 0.063620 3.289873\n H 5.979585 0.664204 0.430259\n H 2.703936 -1.421073 1.626733\n H 3.609273 -1.861004 0.141738"
  },
  {
    "path": "test/qm7/5599.xyz",
    "content": "18\ncharge = 0\n C 0.977107 -0.209603 0.521623\n N 2.223230 0.199440 -0.060650\n C 3.127910 1.031859 0.740313\n C 4.315267 0.260097 0.143401\n C 5.484965 -0.105490 1.027979\n O 5.125351 -0.705263 2.254031\n C 3.271014 -0.805308 -0.235640\n H 0.335006 0.661414 0.674652\n H 1.104264 -0.717262 1.495437\n H 0.455742 -0.893054 -0.153819\n H 3.039006 0.841270 1.820518\n H 3.059342 2.106869 0.552299\n H 4.693630 0.756241 -0.754055\n H 6.034027 0.801743 1.295286\n H 6.180223 -0.747695 0.467925\n H 4.712033 -1.552221 2.068203\n H 3.205839 -1.612136 0.516973\n H 3.326555 -1.261581 -1.228166"
  },
  {
    "path": "test/qm7/5600.xyz",
    "content": "16\ncharge = 0\n C 1.032852 -0.047205 0.001808\n N 2.450653 -0.079431 0.234263\n C 2.955562 1.028850 1.029493\n C 4.384176 0.616499 1.338624\n C 4.296877 -0.896915 1.405931\n O 5.132236 -1.648248 1.824139\n C 2.934548 -1.285886 0.864073\n H 0.760023 0.886799 -0.495206\n H 0.446532 -0.123508 0.935843\n H 0.740023 -0.873209 -0.650138\n H 2.383560 1.151826 1.968760\n H 2.877321 1.963669 0.470102\n H 4.800531 1.027448 2.258206\n H 5.058890 0.871914 0.515447\n H 2.316952 -1.603283 1.729261\n H 2.998774 -2.131700 0.175695"
  },
  {
    "path": "test/qm7/5601.xyz",
    "content": "18\ncharge = 0\n C 1.113851 -0.096926 -0.131766\n N 2.500870 -0.144397 0.243809\n C 2.980113 1.048161 0.927263\n C 4.299851 0.607781 1.578936\n C 4.333554 -0.919212 1.381784\n O 5.130665 -1.296296 0.279110\n C 2.870876 -1.239117 1.120384\n H 0.938792 0.740281 -0.811843\n H 0.443873 0.025651 0.738535\n H 0.833796 -1.016484 -0.650388\n H 2.259902 1.370677 1.700761\n H 3.092488 1.875256 0.221695\n H 4.322196 0.872382 2.637666\n H 5.178199 1.050858 1.108510\n H 4.740654 -1.446430 2.245362\n H 4.673722 -0.961741 -0.501969\n H 2.290442 -1.233559 2.063475\n H 2.736367 -2.207695 0.633865"
  },
  {
    "path": "test/qm7/5602.xyz",
    "content": "13\ncharge = 0\n C 0.945266 0.097313 -0.055069\n N 2.375398 0.011696 -0.051643\n N 3.184633 1.112400 -0.047655\n C 4.533287 0.758887 -0.043934\n O 5.447136 1.565156 -0.040100\n C 4.487266 -0.688748 -0.045991\n C 3.179146 -1.067021 -0.050470\n H 0.653548 1.146954 -0.057160\n H 0.516074 -0.369010 0.836040\n H 0.520570 -0.371198 -0.947144\n H 2.806093 2.042224 -0.047423\n H 5.350526 -1.331414 -0.044237\n H 2.739155 -2.053629 -0.053043"
  },
  {
    "path": "test/qm7/5603.xyz",
    "content": "15\ncharge = 0\n C 0.963040 -0.045235 0.013968\n N 2.408899 -0.040668 0.030252\n C 2.947876 1.102344 0.772576\n C 4.310310 0.623680 1.232097\n C 4.111803 -0.874086 1.360376\n O 4.863839 -1.689318 1.836326\n N 2.897476 -1.147252 0.789964\n H 0.626176 0.848208 -0.514900\n H 0.531301 -0.052263 1.026512\n H 0.596972 -0.915792 -0.534081\n H 2.315159 1.322462 1.647910\n H 2.968188 1.980333 0.126733\n H 4.655863 1.063488 2.165842\n H 5.082102 0.779364 0.472415\n H 2.775007 -2.052365 0.359320"
  },
  {
    "path": "test/qm7/5604.xyz",
    "content": "12\ncharge = 0\n C 0.911891 0.080153 0.004275\n N 2.339235 -0.024432 0.005379\n O 3.050037 1.143200 0.008351\n C 4.433015 0.800612 0.009681\n O 5.250782 1.675002 0.012201\n C 4.465444 -0.630295 0.007397\n C 3.174879 -1.060626 0.004933\n H 0.664101 1.139498 0.004225\n H 0.480017 -0.379294 0.897223\n H 0.481633 -0.378970 -0.889600\n H 5.361566 -1.224619 0.007635\n H 2.776619 -2.065619 0.002811"
  },
  {
    "path": "test/qm7/5605.xyz",
    "content": "13\ncharge = 0\n C 0.916189 0.004077 -0.064605\n N 2.353097 0.021653 -0.059802\n C 3.184394 1.127894 -0.056510\n C 4.455034 0.687905 -0.052340\n N 4.401960 -0.694099 -0.053115\n C 3.097500 -1.139632 -0.057766\n O 2.683918 -2.283358 -0.059613\n H 0.548996 1.029307 -0.065641\n H 0.535177 -0.513857 0.817681\n H 0.541113 -0.513517 -0.949627\n H 2.799470 2.133188 -0.057408\n H 5.380195 1.236716 -0.048937\n H 5.178338 -1.329188 -0.050708"
  },
  {
    "path": "test/qm7/5606.xyz",
    "content": "15\ncharge = 0\n C 1.104012 0.050631 0.408464\n N 2.439037 0.030540 -0.101735\n C 3.364618 1.095296 -0.457427\n C 4.387034 -0.004411 -0.834880\n N 4.938197 0.045379 -2.160052\n C 3.249983 -0.994728 -0.486134\n O 3.083955 -2.185401 -0.536070\n H 1.058585 0.533563 1.389662\n H 0.769031 -0.982490 0.509426\n H 0.422735 0.575987 -0.268885\n H 3.642954 1.751661 0.372375\n H 3.041068 1.699764 -1.311089\n H 5.200529 -0.072852 -0.109011\n H 4.211283 -0.063617 -2.857959\n H 5.592369 -0.714842 -2.296883"
  },
  {
    "path": "test/qm7/5607.xyz",
    "content": "15\ncharge = 0\n C 1.100859 -0.006180 0.316619\n N 2.484681 0.088376 -0.049374\n C 3.219059 1.321787 -0.162465\n C 4.636268 0.861489 -0.575991\n N 4.498129 -0.569103 -0.635496\n C 3.240691 -1.015350 -0.327768\n O 2.860781 -2.167337 -0.303989\n H 0.710841 0.997079 0.489984\n H 0.968293 -0.593941 1.229138\n H 0.510082 -0.477857 -0.473460\n H 3.237339 1.868313 0.787235\n H 2.778601 1.985341 -0.915201\n H 5.383349 1.171478 0.160864\n H 4.923797 1.286704 -1.542288\n H 5.227251 -1.212382 -0.875707"
  },
  {
    "path": "test/qm7/5608.xyz",
    "content": "13\ncharge = 0\n C 1.064983 -0.039414 0.055186\n N 2.501891 -0.021836 0.060036\n C 3.333189 1.084402 0.063292\n C 4.603829 0.644412 0.067432\n N 4.550754 -0.737591 0.066696\n C 3.246292 -1.183123 0.062098\n O 2.832709 -2.326848 0.060252\n H 0.697787 0.985815 0.054238\n H 0.683953 -0.557431 0.937415\n H 0.689927 -0.556926 -0.829893\n H 2.948266 2.089697 0.062382\n H 5.528989 1.193225 0.070789\n H 5.327131 -1.372681 0.069085"
  },
  {
    "path": "test/qm7/5609.xyz",
    "content": "13\ncharge = 0\n C 0.937691 -0.068067 -0.057814\n N 2.372558 -0.036074 -0.054380\n C 3.210094 1.064958 -0.050214\n C 4.461833 0.606996 -0.048176\n O 4.443049 -0.768659 -0.050952\n C 3.134657 -1.175267 -0.054841\n N 2.688653 -2.360168 -0.058238\n H 0.559482 0.953435 -0.056867\n H 0.564819 -0.594500 0.823848\n H 0.569003 -0.591317 -0.943120\n H 2.836904 2.074904 -0.049085\n H 5.422978 1.087964 -0.044956\n H 3.443969 -3.035616 -0.057804"
  },
  {
    "path": "test/qm7/5610.xyz",
    "content": "15\ncharge = 0\n C 1.108811 -0.042916 0.203451\n N 2.494396 0.057948 -0.155170\n C 3.213575 1.285875 -0.327565\n C 4.612303 0.772413 -0.697362\n O 4.526138 -0.649108 -0.688323\n C 3.263100 -1.040758 -0.365221\n N 2.857475 -2.235997 -0.272117\n H 0.698066 0.960068 0.320408\n H 0.984215 -0.589674 1.142325\n H 0.540658 -0.572004 -0.566741\n H 3.227917 1.885641 0.590748\n H 2.782386 1.905905 -1.123039\n H 5.371711 1.079566 0.024496\n H 4.923601 1.095859 -1.692677\n H 3.611638 -2.882709 -0.474103"
  },
  {
    "path": "test/qm7/5611.xyz",
    "content": "12\ncharge = 0\n C 1.048815 0.069862 0.029169\n N 2.487354 0.100349 0.033093\n C 3.321857 1.205595 0.036519\n C 4.572570 0.741739 0.039483\n O 4.552424 -0.627528 0.038010\n C 3.244780 -1.038947 0.033992\n O 2.883776 -2.183226 0.031843\n H 0.672898 1.091709 0.028842\n H 0.673968 -0.450001 0.912846\n H 0.678815 -0.448785 -0.857256\n H 2.948692 2.215513 0.036537\n H 5.533940 1.222911 0.042622"
  },
  {
    "path": "test/qm7/5612.xyz",
    "content": "14\ncharge = 0\n C 1.083962 0.125848 0.524971\n N 2.432993 0.131009 0.050072\n C 3.365517 1.215710 -0.234398\n C 4.379400 0.139747 -0.668933\n O 4.799829 0.251164 -1.995877\n C 3.242237 -0.862690 -0.399651\n O 3.090635 -2.047164 -0.547706\n H 1.014528 0.557375 1.528062\n H 0.745222 -0.909967 0.562575\n H 0.423909 0.687648 -0.143571\n H 3.640213 1.815082 0.637833\n H 3.056726 1.862402 -1.060066\n H 5.220198 0.028044 0.026732\n H 5.015731 -0.632198 -2.311044"
  },
  {
    "path": "test/qm7/5613.xyz",
    "content": "14\ncharge = 0\n C 1.152816 -0.089685 0.251734\n N 2.503473 0.011897 -0.220605\n C 3.336412 1.152201 0.048363\n C 4.640318 0.694404 -0.597217\n O 4.554692 -0.726047 -0.620242\n C 3.258489 -1.102766 -0.460225\n O 2.889367 -2.240344 -0.530382\n H 0.515769 0.650185 -0.239104\n H 1.092776 0.061967 1.336724\n H 0.788026 -1.088676 0.016673\n H 3.442445 1.326498 1.128908\n H 2.945327 2.064840 -0.408394\n H 5.528665 0.982212 -0.036397\n H 4.728145 1.057693 -1.625246"
  },
  {
    "path": "test/qm7/5614.xyz",
    "content": "18\ncharge = 0\n C 0.946441 0.055904 0.094267\n N 2.369148 -0.005802 -0.153714\n C 2.851790 -1.328401 -0.518250\n C 2.575823 -1.682191 -1.970295\n O 3.111777 -0.703098 -2.836032\n C 2.571224 0.571899 -2.557542\n C 2.847095 0.972637 -1.117727\n H 0.689689 -0.649647 0.888766\n H 0.303526 -0.170968 -0.771661\n H 0.686219 1.058422 0.443831\n H 2.403580 -2.071760 0.147814\n H 3.936360 -1.349942 -0.358579\n H 1.493714 -1.782640 -2.149077\n H 3.049928 -2.629694 -2.236894\n H 1.488918 0.568210 -2.761532\n H 3.041970 1.270680 -3.253038\n H 2.395383 1.944776 -0.898594\n H 3.931415 1.073495 -0.989943"
  },
  {
    "path": "test/qm7/5615.xyz",
    "content": "13\ncharge = 0\n C 0.946111 0.054467 -0.017488\n N 2.382926 0.100844 -0.011920\n C 3.170309 1.205823 -0.009571\n C 4.469115 0.745031 -0.004190\n O 5.640505 1.427256 -0.000076\n C 4.357112 -0.651879 -0.003700\n N 3.082457 -1.022751 -0.008438\n H 0.560005 1.072758 -0.019709\n H 0.581209 -0.466176 0.869472\n H 0.588135 -0.467425 -0.906533\n H 2.760202 2.203462 -0.011841\n H 5.462168 2.370373 -0.001288\n H 5.146637 -1.387394 -0.000128"
  },
  {
    "path": "test/qm7/5616.xyz",
    "content": "15\ncharge = 0\n C 1.168822 -0.078956 -0.333467\n N 2.604485 -0.150255 -0.374301\n C 3.253777 -1.291318 0.253195\n C 4.676857 -0.785703 0.468196\n O 5.574710 -1.098023 -0.582228\n C 4.382507 0.691484 0.529897\n N 3.243939 0.989650 0.029300\n H 0.750596 -0.930080 -0.873870\n H 0.846968 0.840201 -0.821631\n H 0.776228 -0.088983 0.695042\n H 3.215771 -2.185759 -0.370330\n H 2.782829 -1.505712 1.225387\n H 5.133768 -1.193603 1.369488\n H 5.265369 -0.653829 -1.378219\n H 5.077484 1.466266 0.825761"
  },
  {
    "path": "test/qm7/5617.xyz",
    "content": "15\ncharge = 0\n C 0.946697 -0.046082 0.145862\n N 2.368892 0.079642 0.352491\n C 2.977451 1.189708 -0.339057\n C 4.444556 1.218909 0.018848\n O 5.053124 -0.030560 -0.283706\n C 4.238662 -1.100535 -0.168889\n N 3.004400 -1.123850 0.117315\n H 0.452270 0.859579 0.503512\n H 0.584157 -0.898422 0.718988\n H 0.683771 -0.199718 -0.912312\n H 2.497903 2.121197 -0.028799\n H 2.864956 1.093793 -1.432980\n H 4.570600 1.425367 1.085457\n H 4.982072 1.974639 -0.556109\n H 4.761789 -2.033277 -0.340410"
  },
  {
    "path": "test/qm7/5618.xyz",
    "content": "13\ncharge = 0\n C 1.008193 0.073406 -0.224179\n N 2.428610 0.034565 0.007524\n C 3.251842 -1.145727 0.070608\n C 4.640595 -0.535741 0.338063\n O 5.653333 -1.167114 0.466345\n N 4.500383 0.852234 0.401038\n C 3.237745 1.084564 0.206659\n H 0.644231 -0.945302 -0.349432\n H 0.763349 0.631892 -1.132039\n H 0.474369 0.519827 0.619531\n H 3.251908 -1.707777 -0.867503\n H 2.962153 -1.816240 0.884520\n H 2.819300 2.087602 0.199753"
  },
  {
    "path": "test/qm7/5619.xyz",
    "content": "15\ncharge = 0\n C 0.964250 -0.163747 -0.106265\n N 2.395343 -0.060131 -0.100363\n C 3.006629 1.181920 0.288469\n C 4.471905 1.089135 -0.083056\n O 5.058955 -0.055585 0.486393\n N 4.440690 -1.256849 0.104657\n C 3.185276 -1.165954 -0.130506\n H 0.529359 0.621599 -0.732167\n H 0.534935 -0.073997 0.900716\n H 0.667077 -1.129176 -0.518199\n H 2.899811 1.367914 1.365849\n H 2.524506 2.009589 -0.245487\n H 5.031886 1.941379 0.304187\n H 4.577199 1.060344 -1.175882\n H 2.698698 -2.096840 -0.405845"
  },
  {
    "path": "test/qm7/5620.xyz",
    "content": "13\ncharge = 0\n C 0.922982 0.034971 -0.057649\n N 2.362329 0.028336 -0.053705\n C 3.209038 1.101608 -0.050032\n N 4.459309 0.739988 -0.046945\n C 4.452835 -0.631419 -0.048661\n C 3.159808 -1.075457 -0.052833\n O 2.565322 -2.287304 -0.055963\n H 0.581786 1.069225 -0.057689\n H 0.529436 -0.468399 0.827407\n H 0.534340 -0.466844 -0.945747\n H 2.835186 2.115121 -0.049835\n H 5.361735 -1.213530 -0.046825\n H 3.247614 -2.963307 -0.055323"
  },
  {
    "path": "test/qm7/5621.xyz",
    "content": "13\ncharge = 0\n C 1.082092 0.013820 -0.057299\n N 2.498135 0.006543 0.193477\n C 3.329278 -1.089429 0.346634\n N 4.557109 -0.842281 0.562696\n C 4.663662 0.606307 0.573652\n C 3.267352 1.147745 0.323443\n O 2.862883 2.280327 0.245641\n H 0.722314 -1.013124 -0.115367\n H 0.861843 0.523876 -0.997151\n H 0.553490 0.533436 0.744304\n H 2.910228 -2.088994 0.277895\n H 5.355156 0.956612 -0.198104\n H 5.048770 0.966062 1.532169"
  },
  {
    "path": "test/qm7/5622.xyz",
    "content": "13\ncharge = 0\n C 0.927276 -0.036027 -0.008253\n N 2.363597 -0.107863 -0.002547\n C 3.220921 0.928989 0.000150\n N 4.476018 0.534480 0.005440\n C 4.416513 -0.816896 0.006057\n O 5.529911 -1.570707 0.010974\n C 3.120935 -1.259959 0.001168\n H 0.626633 1.011233 -0.010050\n H 0.510695 -0.517954 0.879076\n H 0.517706 -0.518990 -0.898278\n H 2.883138 1.954892 -0.001856\n H 6.272373 -0.956520 0.013652\n H 2.688184 -2.245078 0.000065"
  },
  {
    "path": "test/qm7/5623.xyz",
    "content": "13\ncharge = 0\n C 1.062526 0.082080 -0.016325\n N 2.498913 0.029251 -0.020290\n N 3.237939 1.156042 -0.024945\n C 4.489683 0.738976 -0.027589\n C 4.586568 -0.664228 -0.024723\n C 3.270638 -1.069559 -0.020039\n O 2.669016 -2.273858 -0.015618\n H 0.784173 1.133074 -0.017644\n H 0.656871 -0.403227 0.873759\n H 0.651819 -0.406786 -0.902137\n H 5.292187 1.461772 -0.031505\n H 5.469758 -1.282093 -0.025869\n H 3.343697 -2.957224 -0.015953"
  },
  {
    "path": "test/qm7/5624.xyz",
    "content": "13\ncharge = 0\n C 1.062951 0.050218 -0.036611\n N 2.479314 0.078483 0.200856\n N 3.191578 -1.082920 0.368753\n C 4.416659 -0.772885 0.562464\n C 4.649463 0.695504 0.541244\n C 3.243814 1.210799 0.283098\n O 2.843856 2.345208 0.169006\n H 0.747937 -0.990651 -0.047062\n H 0.823906 0.516968 -0.994745\n H 0.529881 0.588428 0.750276\n H 5.152348 -1.550622 0.718494\n H 5.331170 1.019758 -0.249882\n H 5.039021 1.091111 1.483309"
  },
  {
    "path": "test/qm7/5625.xyz",
    "content": "15\ncharge = 0\n C 1.217335 -0.002675 0.209759\n N 2.628140 -0.042385 -0.014796\n N 3.382789 1.144959 0.085254\n C 4.598167 0.836536 -0.683850\n C 4.774318 -0.670005 -0.566316\n C 3.341279 -1.141371 -0.373704\n O 2.897084 -2.258816 -0.522765\n H 0.746862 0.735197 -0.444560\n H 0.982273 0.250303 1.249200\n H 0.828934 -0.997404 -0.008232\n H 3.644156 1.254195 1.065628\n H 5.431842 1.425544 -0.301639\n H 4.423629 1.120950 -1.725137\n H 5.358593 -0.962860 0.312348\n H 5.214599 -1.147369 -1.440172"
  },
  {
    "path": "test/qm7/5626.xyz",
    "content": "13\ncharge = 0\n C 0.963365 0.115298 -0.064865\n N 2.392784 0.039680 -0.060067\n N 3.205269 1.134339 -0.050501\n C 4.485611 0.715213 -0.048216\n C 4.521135 -0.643746 -0.056180\n C 3.154357 -1.123745 -0.064137\n O 2.657997 -2.240106 -0.072620\n H 0.652692 1.160706 -0.060494\n H 0.550899 -0.381142 0.816319\n H 0.557453 -0.371778 -0.954271\n H 2.833157 2.063745 -0.046291\n H 5.286617 1.438358 -0.040916\n H 5.394664 -1.272341 -0.056663"
  },
  {
    "path": "test/qm7/5627.xyz",
    "content": "13\ncharge = 0\n C 0.976084 -0.049521 -0.030175\n N 2.395049 -0.184338 -0.033288\n O 3.154838 0.971874 -0.037350\n C 4.429561 0.540681 -0.039778\n C 4.529668 -0.791997 -0.037618\n C 3.167848 -1.315031 -0.033286\n N 2.636397 -2.481187 -0.029932\n H 0.735226 1.012145 -0.030696\n H 0.548479 -0.520786 0.858714\n H 0.544252 -0.522625 -0.916049\n H 5.165041 1.330528 -0.043050\n H 5.432976 -1.378260 -0.038842\n H 3.355400 -3.195173 -0.030450"
  },
  {
    "path": "test/qm7/5628.xyz",
    "content": "15\ncharge = 0\n C 1.212054 -0.061824 0.192860\n N 2.501795 -0.111901 -0.427545\n O 3.276477 1.034329 -0.115631\n C 4.527647 0.740538 -0.714040\n C 4.729916 -0.739396 -0.436113\n C 3.303189 -1.231787 -0.341845\n N 2.825807 -2.401685 -0.221696\n H 0.620310 0.740926 -0.247107\n H 1.293010 0.091608 1.275599\n H 0.735679 -1.022701 0.003653\n H 5.264218 1.396920 -0.252376\n H 4.480067 0.935608 -1.792407\n H 5.221596 -0.911679 0.525139\n H 5.289983 -1.261363 -1.212060\n H 3.565041 -3.096003 -0.259142"
  },
  {
    "path": "test/qm7/5629.xyz",
    "content": "12\ncharge = 0\n C 1.002279 -0.033025 0.060043\n N 2.424547 -0.178625 0.056990\n O 3.184558 0.969984 0.050715\n C 4.460850 0.537868 0.047762\n C 4.559953 -0.795767 0.051468\n C 3.195551 -1.315680 0.057455\n O 2.743930 -2.444419 0.062061\n H 0.770086 1.030317 0.062243\n H 0.572431 -0.499610 0.949024\n H 0.568059 -0.496956 -0.828259\n H 5.193387 1.330605 0.042966\n H 5.455258 -1.393091 0.050242"
  },
  {
    "path": "test/qm7/5630.xyz",
    "content": "14\ncharge = 0\n C 1.199337 -0.021523 0.142127\n N 2.531518 -0.156063 -0.351692\n O 3.228843 1.056332 -0.468834\n C 4.492280 0.660073 -1.004111\n C 4.769502 -0.686354 -0.367782\n C 3.366338 -1.204593 -0.111899\n O 3.021309 -2.315677 0.219385\n H 1.182192 0.555231 1.072914\n H 0.837942 -1.031721 0.333420\n H 0.561985 0.465848 -0.597247\n H 5.199983 1.447473 -0.749369\n H 4.412274 0.572332 -2.094216\n H 5.277460 -0.603385 0.597202\n H 5.329917 -1.376464 -0.996079"
  },
  {
    "path": "test/qm7/5631.xyz",
    "content": "15\ncharge = 0\n C 1.053172 0.046818 -0.033675\n N 2.395861 -0.146211 0.448581\n O 3.072310 1.064878 0.586986\n C 4.197015 1.124884 -0.285968\n C 5.112647 -0.040052 0.009398\n N 4.402164 -1.296059 -0.081368\n C 3.141994 -1.228880 0.069770\n H 0.515570 0.700720 0.653577\n H 0.553702 -0.922727 -0.055827\n H 1.028294 0.485774 -1.038714\n H 4.657897 2.092424 -0.084124\n H 3.861807 1.097868 -1.330906\n H 5.545029 0.076050 1.009974\n H 5.948650 -0.056502 -0.697785\n H 2.531877 -2.122374 -0.064530"
  },
  {
    "path": "test/qm7/5632.xyz",
    "content": "18\ncharge = 0\n C 1.696376 0.633471 -0.258030\n N 2.754208 -0.285153 0.106864\n C 3.165267 -0.175735 1.468770\n C 4.586434 -0.406809 1.842414\n C 3.992563 0.975724 1.982448\n C 3.763846 1.540674 3.350096\n O 4.936488 2.070896 3.936086\n H 1.451509 0.509607 -1.314613\n H 1.939836 1.692240 -0.076524\n H 0.796783 0.398237 0.317232\n H 3.548535 -0.180523 -0.510106\n H 2.422057 -0.562396 2.162619\n H 5.298594 -0.574410 1.042144\n H 4.790120 -0.977373 2.742221\n H 4.308997 1.697585 1.234458\n H 3.322583 0.764165 3.993762\n H 3.053550 2.370648 3.309736\n H 5.625273 1.404652 3.858511"
  },
  {
    "path": "test/qm7/5633.xyz",
    "content": "18\ncharge = 0\n C 1.949845 -0.350223 0.454210\n N 2.837862 0.172850 -0.561321\n C 3.643702 1.268134 -0.134306\n C 4.082543 2.311287 -1.115078\n C 3.172335 2.701319 0.005091\n C 1.754972 3.102095 -0.282371\n O 3.804865 3.477050 0.985787\n H 1.376277 -1.184692 0.045644\n H 1.243643 0.388114 0.864485\n H 2.542966 -0.738699 1.287036\n H 2.338475 0.393179 -1.411209\n H 4.393179 0.984019 0.601404\n H 3.657574 2.272063 -2.112737\n H 5.106651 2.658355 -1.068068\n H 1.288978 2.435244 -1.010736\n H 1.719937 4.119463 -0.680115\n H 1.148859 3.075269 0.628580\n H 3.402047 3.270404 1.834503"
  },
  {
    "path": "test/qm7/5634.xyz",
    "content": "16\ncharge = 0\n C 0.835045 -0.600737 0.594929\n N 1.976679 -0.576669 -0.300889\n C 2.933547 -1.592842 -0.017807\n C 2.723376 -2.928233 -0.610464\n C 3.818389 -2.041643 -1.167000\n C 5.214032 -2.385497 -0.856407\n O 5.569794 -2.935911 0.156171\n H 0.158174 0.217389 0.342142\n H 1.100294 -0.515278 1.659916\n H 0.290192 -1.538089 0.462322\n H 2.420151 0.332856 -0.274840\n H 3.443580 -1.583017 0.948059\n H 1.856375 -3.061018 -1.244772\n H 3.060240 -3.790960 -0.049691\n H 3.629535 -1.565374 -2.120810\n H 5.959189 -2.094776 -1.626757"
  },
  {
    "path": "test/qm7/5635.xyz",
    "content": "18\ncharge = 0\n C 3.598379 0.303695 -1.998342\n N 3.146893 1.274971 -1.023520\n C 3.944767 1.316936 0.156630\n C 5.185580 2.172533 0.132692\n C 4.008773 2.597748 0.931543\n O 4.139243 2.552673 2.309581\n C 2.902865 2.399895 2.958869\n H 2.932530 0.314258 -2.863783\n H 3.649698 -0.727650 -1.613909\n H 4.598653 0.576449 -2.343552\n H 2.176767 1.112191 -0.785681\n H 4.030524 0.409045 0.760272\n H 5.396360 2.719172 -0.777643\n H 6.046665 1.817020 0.683924\n H 3.408875 3.423000 0.549035\n H 3.097781 2.384078 4.031379\n H 2.409608 1.462563 2.670159\n H 2.225228 3.234122 2.732825"
  },
  {
    "path": "test/qm7/5636.xyz",
    "content": "18\ncharge = 0\n C 3.137464 -0.326138 -0.991284\n N 2.324726 0.020431 0.158321\n C 2.785525 -0.535459 1.394854\n C 1.951895 -0.290512 2.662536\n C 2.422174 -1.659431 3.188345\n C 2.721703 -2.048311 1.731207\n O 3.780839 -2.908886 1.422890\n H 2.708230 0.121430 -1.889994\n H 3.250075 -1.406911 -1.159596\n H 4.139485 0.093728 -0.863052\n H 1.360859 -0.248099 0.001084\n H 3.816228 -0.192325 1.564984\n H 0.883684 -0.298401 2.429147\n H 2.173954 0.598399 3.251580\n H 1.723846 -2.274890 3.755160\n H 3.351319 -1.562672 3.758106\n H 1.832688 -2.486064 1.264852\n H 4.580399 -2.559007 1.825548"
  },
  {
    "path": "test/qm7/5637.xyz",
    "content": "18\ncharge = 0\n C 1.294574 0.530066 -0.086873\n N 2.060073 0.214980 -1.279382\n C 2.905776 -0.945061 -1.184589\n C 3.824902 -1.083346 0.000007\n C 3.374317 -1.477220 -2.517122\n C 2.261482 -2.166867 -1.784342\n O 0.964697 -2.064445 -2.256496\n H 0.615763 1.357119 -0.304277\n H 1.902226 0.808432 0.784921\n H 0.687825 -0.335527 0.188946\n H 2.584534 1.019124 -1.598891\n H 3.276100 -1.072536 0.945050\n H 4.562127 -0.273544 0.023939\n H 4.371842 -2.027212 -0.050029\n H 4.352518 -1.941405 -2.561711\n H 3.084855 -0.919470 -3.400330\n H 2.455725 -3.132180 -1.330518\n H 0.796672 -1.108197 -2.287392"
  },
  {
    "path": "test/qm7/5638.xyz",
    "content": "18\ncharge = 0\n C 2.654382 -0.306160 1.283557\n N 2.452580 0.309729 -0.009342\n C 3.377851 1.353303 -0.305298\n C 2.965757 2.573583 -1.081992\n C 1.556509 2.801276 -1.552953\n C 3.338676 2.709321 0.357008\n O 4.515091 3.400660 0.638816\n H 1.891475 -1.068860 1.451913\n H 2.629875 0.402744 2.127118\n H 3.627104 -0.806103 1.301624\n H 1.499449 0.624277 -0.116941\n H 4.379740 0.991018 -0.527220\n H 3.733219 2.931716 -1.760701\n H 1.334867 2.217019 -2.449921\n H 0.818307 2.537200 -0.791416\n H 1.400438 3.856002 -1.792532\n H 2.515453 2.885080 1.051005\n H 4.943807 2.973565 1.385375"
  },
  {
    "path": "test/qm7/5639.xyz",
    "content": "16\ncharge = 0\n C 1.017429 0.197044 0.006924\n N 2.406409 -0.210597 0.120407\n C 2.853991 -1.079641 -0.919653\n C 4.362086 -1.421839 -1.046187\n C 4.009540 -2.871767 -1.448260\n C 2.624979 -2.601691 -0.868088\n O 1.803481 -3.289250 -0.338444\n H 0.761751 0.842338 0.849389\n H 0.304488 -0.637600 -0.020494\n H 0.889682 0.784197 -0.906920\n H 2.567533 -0.642147 1.022594\n H 2.489700 -0.704043 -1.883858\n H 4.849252 -1.382803 -0.070263\n H 4.933253 -0.826926 -1.756576\n H 4.569212 -3.694374 -1.003482\n H 3.966213 -3.011210 -2.531490"
  },
  {
    "path": "test/qm7/5640.xyz",
    "content": "14\ncharge = 0\n C 1.797001 -0.779769 0.884830\n N 2.592029 -0.010047 -0.031053\n C 3.220964 -0.549970 -1.107625\n C 4.007889 -0.026086 -2.093213\n C 4.354099 -1.133036 -2.927907\n C 3.765339 -2.226123 -2.402517\n O 3.062521 -1.875172 -1.276075\n H 1.407524 -0.111411 1.652114\n H 2.383015 -1.561743 1.378899\n H 0.947833 -1.259817 0.387277\n H 2.697392 0.974448 0.111413\n H 4.299698 1.004920 -2.207387\n H 4.969475 -1.107993 -3.813612\n H 3.732112 -3.267891 -2.668155"
  },
  {
    "path": "test/qm7/5641.xyz",
    "content": "13\ncharge = 0\n C 0.939002 0.061910 0.149110\n N 2.376812 0.060902 0.057089\n C 2.868995 -0.006919 -1.100366\n O 4.267316 -0.009007 -1.204628\n N 4.556266 -0.088741 -2.541396\n C 3.436028 -0.135220 -3.268752\n C 2.360302 -0.089370 -2.448388\n H 0.644934 0.122053 1.197842\n H 0.489524 -0.851183 -0.266558\n H 0.484396 0.918063 -0.369408\n H 5.529224 -0.098469 -2.773579\n H 3.495858 -0.199427 -4.345659\n H 1.322851 -0.109382 -2.730097"
  },
  {
    "path": "test/qm7/5642.xyz",
    "content": "14\ncharge = 0\n C 1.152696 -0.020646 0.549848\n N 2.527876 -0.069382 0.156176\n C 3.210286 -1.246869 0.003660\n C 4.511266 -1.438448 -0.363040\n O 4.799602 -2.771341 -0.396648\n C 3.682562 -3.424314 -0.051564\n C 2.671605 -2.559426 0.206926\n H 0.834263 1.020486 0.602926\n H 0.986755 -0.468865 1.538088\n H 0.496573 -0.531872 -0.166532\n H 3.012865 0.788735 -0.014708\n H 5.313927 -0.768351 -0.618420\n H 3.743727 -4.500066 -0.029384\n H 1.668106 -2.817441 0.504771"
  },
  {
    "path": "test/qm7/5643.xyz",
    "content": "18\ncharge = 0\n C 0.984878 0.126449 0.083921\n N 2.425056 0.030768 -0.030923\n C 2.887490 -0.721537 -1.169839\n C 4.406565 -0.769056 -1.276266\n C 4.642750 -1.945634 -2.209212\n O 3.499688 -2.792598 -2.103106\n C 2.560070 -2.217427 -1.221618\n H 0.728113 0.727880 0.958253\n H 0.461597 -0.838524 0.169486\n H 0.586709 0.641012 -0.795198\n H 2.821941 -0.355074 0.817941\n H 2.477185 -0.245770 -2.069611\n H 4.826131 -0.967471 -0.283980\n H 4.835606 0.164390 -1.640774\n H 5.539788 -2.516869 -1.951368\n H 4.737427 -1.620703 -3.251769\n H 2.653643 -2.647474 -0.210080\n H 1.558346 -2.441463 -1.596149"
  },
  {
    "path": "test/qm7/5644.xyz",
    "content": "18\ncharge = 0\n C 2.835767 -0.781722 0.856351\n N 2.394607 0.504981 0.357044\n C 3.063240 0.974066 -0.829947\n C 2.805247 0.066632 -2.015124\n C 2.803817 2.454328 -1.141993\n O 4.202790 2.716779 -1.293924\n C 4.542723 1.438862 -0.743341\n H 2.371261 -0.966615 1.826302\n H 3.927618 -0.866999 0.981122\n H 2.513012 -1.581466 0.186882\n H 2.488756 1.201186 1.085960\n H 3.257899 -0.918027 -1.876417\n H 1.730788 -0.063832 -2.163712\n H 3.235235 0.502625 -2.919119\n H 2.373759 3.008797 -0.297117\n H 2.235418 2.680891 -2.048848\n H 4.916526 1.526364 0.285863\n H 5.281327 0.913041 -1.356173"
  },
  {
    "path": "test/qm7/5645.xyz",
    "content": "16\ncharge = 0\n C 2.716010 -1.180758 -0.012689\n N 2.335535 0.214255 0.039997\n C 2.820906 0.989146 -1.063465\n C 2.566913 2.508597 -0.980998\n C 3.998879 2.722489 -1.448850\n O 4.588716 3.659822 -1.894717\n C 4.353487 1.257561 -1.242886\n H 2.339020 -1.698398 0.871058\n H 3.803039 -1.350459 -0.074179\n H 2.258461 -1.648366 -0.888971\n H 2.636097 0.628870 0.914193\n H 2.404422 0.572685 -1.985393\n H 2.439537 2.845830 0.053586\n H 1.773593 2.945433 -1.588211\n H 4.908633 1.116017 -0.309050\n H 4.896753 0.770676 -2.054245"
  },
  {
    "path": "test/qm7/5646.xyz",
    "content": "18\ncharge = 0\n C 2.981654 0.204314 -1.167189\n N 2.186031 0.074088 0.034881\n C 2.774782 -0.771839 1.031110\n C 1.951505 -1.036152 2.299998\n C 2.521028 -2.468770 2.327988\n O 3.708417 -2.586055 3.083586\n C 2.891429 -2.314102 0.848913\n H 2.460814 0.837663 -1.888093\n H 3.219595 -0.752268 -1.659500\n H 3.928805 0.693406 -0.922799\n H 1.258281 -0.262033 -0.195528\n H 3.754708 -0.362650 1.292019\n H 0.880822 -1.043485 2.074023\n H 2.125338 -0.402916 3.172436\n H 1.819933 -3.271517 2.582963\n H 3.488232 -2.462025 4.010526\n H 2.098696 -2.694386 0.198579\n H 3.848161 -2.744883 0.551788"
  },
  {
    "path": "test/qm7/5647.xyz",
    "content": "13\ncharge = 0\n C 1.040762 -0.219297 -0.321209\n N 2.384426 -0.104348 0.164763\n C 3.109871 -1.166421 0.592727\n N 4.339851 -1.023099 1.033299\n O 4.762003 -2.295863 1.378112\n C 3.783034 -3.158024 1.137098\n C 2.695961 -2.531341 0.637382\n H 0.681386 0.770394 -0.601020\n H 0.358897 -0.617710 0.439420\n H 0.975902 -0.859625 -1.208887\n H 2.829941 0.793335 0.201135\n H 3.991462 -4.191988 1.366771\n H 1.753605 -2.963112 0.347019"
  },
  {
    "path": "test/qm7/5648.xyz",
    "content": "15\ncharge = 0\n C 1.156441 0.011351 -0.118495\n N 2.576827 0.102986 0.077899\n C 3.108858 -0.472634 1.063547\n C 2.551342 -1.375375 2.145313\n C 3.783351 -1.607094 3.008886\n O 4.874518 -1.446138 2.120813\n N 4.468742 -0.324762 1.348297\n H 0.952687 -0.393387 -1.114330\n H 0.717835 1.013997 -0.094191\n H 0.627264 -0.609707 0.616333\n H 2.188251 -2.300246 1.689705\n H 1.725542 -0.913380 2.686951\n H 3.859835 -2.607997 3.431940\n H 3.842852 -0.860642 3.810946\n H 5.069044 -0.274781 0.535086"
  },
  {
    "path": "test/qm7/5649.xyz",
    "content": "17\ncharge = 0\n C 2.739582 1.246384 0.132150\n N 2.041188 -0.014825 0.007556\n C 2.606799 -1.062187 0.787129\n C 2.561518 -2.471099 0.259251\n N 2.048754 -2.649679 -1.065747\n C 3.878847 -1.754488 0.405228\n O 4.743858 -2.111174 1.434936\n H 2.278639 1.985537 -0.526188\n H 3.813748 1.188373 -0.105123\n H 2.650513 1.616884 1.157259\n H 1.995962 -0.318880 -0.957513\n H 2.455010 -0.963665 1.858990\n H 2.374235 -3.240154 1.008848\n H 1.045721 -2.785285 -1.055604\n H 2.468673 -3.447081 -1.525222\n H 4.344123 -1.429514 -0.524656\n H 5.133719 -2.965036 1.226907"
  },
  {
    "path": "test/qm7/5650.xyz",
    "content": "15\ncharge = 0\n C 2.549641 0.764359 -0.771995\n N 2.156666 -0.045642 0.368968\n C 2.931114 -1.238030 0.525164\n C 2.601243 -2.145057 1.735446\n N 2.457656 -3.246193 0.793083\n C 2.627760 -2.497906 -0.336068\n O 2.532546 -2.750811 -1.505677\n H 1.905373 1.643801 -0.824851\n H 2.505553 0.237009 -1.733338\n H 3.574729 1.115251 -0.624272\n H 1.172145 -0.276353 0.305644\n H 3.993613 -0.983310 0.476300\n H 1.672988 -1.861930 2.238945\n H 3.397790 -2.273561 2.471422\n H 2.180492 -4.206816 0.918738"
  },
  {
    "path": "test/qm7/5651.xyz",
    "content": "13\ncharge = 0\n C 3.129332 -1.238775 0.350815\n N 2.622002 0.086817 0.121235\n C 3.087837 0.903848 -0.854469\n C 2.798542 2.166885 -1.276694\n N 3.625935 2.467453 -2.343464\n C 4.347825 1.426532 -2.514407\n O 4.076996 0.415337 -1.635640\n H 2.586845 -1.676384 1.187991\n H 4.194958 -1.231141 0.601465\n H 2.990903 -1.886124 -0.521044\n H 1.889464 0.443590 0.702187\n H 2.069120 2.861358 -0.894804\n H 5.122650 1.238713 -3.239171"
  },
  {
    "path": "test/qm7/5652.xyz",
    "content": "13\ncharge = 0\n C 3.016903 -1.153275 0.723669\n N 2.667461 0.141599 0.219021\n C 3.222775 0.654416 -0.919623\n C 3.020476 1.847580 -1.545177\n O 3.790988 1.924521 -2.646883\n N 4.516517 0.786382 -2.771417\n C 4.189092 0.031195 -1.758606\n H 2.450775 -1.344383 1.634806\n H 4.083004 -1.226470 0.973402\n H 2.779395 -1.953266 0.011011\n H 1.995364 0.691820 0.715092\n H 2.393901 2.699611 -1.338908\n H 4.651240 -0.939251 -1.652897"
  },
  {
    "path": "test/qm7/5653.xyz",
    "content": "18\ncharge = 0\n C 2.201823 -1.362381 0.164875\n N 2.359326 0.053699 -0.089465\n C 2.876028 0.799175 1.016484\n C 2.941812 2.315830 0.855822\n O 2.371779 2.521228 2.153238\n C 2.023478 1.128643 2.269571\n C 2.391440 0.550650 3.606493\n H 1.804173 -1.853204 -0.725396\n H 1.539754 -1.603275 1.011596\n H 3.180335 -1.803245 0.374707\n H 1.485485 0.457726 -0.404247\n H 3.840018 0.369331 1.307755\n H 2.286468 2.688214 0.056671\n H 3.926712 2.778699 0.755461\n H 0.949642 0.987730 2.067695\n H 3.464204 0.651882 3.787223\n H 2.126621 -0.509304 3.650795\n H 1.859711 1.068201 4.408722"
  },
  {
    "path": "test/qm7/5654.xyz",
    "content": "16\ncharge = 0\n C 2.673494 1.055710 0.015699\n N 2.044391 -0.235929 -0.173281\n C 2.804392 -1.321383 0.348889\n C 2.718258 -2.660366 -0.329335\n O 2.010980 -2.770987 -1.524718\n C 3.996174 -1.884721 -0.374966\n O 5.082101 -2.297658 0.387904\n H 2.059910 1.831572 -0.446173\n H 3.691368 1.119667 -0.398579\n H 2.737897 1.277328 1.084268\n H 1.857165 -0.401925 -1.154129\n H 2.869822 -1.347009 1.433586\n H 2.706070 -3.539932 0.311143\n H 1.072082 -2.784148 -1.315063\n H 4.224589 -1.424963 -1.336568\n H 5.449299 -3.092867 -0.009478"
  },
  {
    "path": "test/qm7/5655.xyz",
    "content": "14\ncharge = 0\n C 3.130955 0.551418 -1.036535\n N 2.242556 0.135717 0.035375\n C 2.804095 -0.833597 0.920817\n C 1.955805 -1.324204 2.096435\n O 2.143741 -2.703657 1.679849\n C 2.823886 -2.329706 0.555963\n O 3.197967 -3.024643 -0.328099\n H 2.619351 1.288088 -1.657811\n H 3.475793 -0.269555 -1.678127\n H 4.009778 1.037340 -0.604306\n H 1.365246 -0.197772 -0.345012\n H 3.800951 -0.504761 1.228267\n H 0.903218 -1.042959 2.041011\n H 2.348868 -1.160000 3.099074"
  },
  {
    "path": "test/qm7/5656.xyz",
    "content": "18\ncharge = 0\n C 1.032943 -0.230407 0.040859\n N 2.422639 -0.374712 0.428588\n C 2.876298 0.538187 1.443083\n C 2.525903 0.042543 2.823849\n O 2.995352 -1.266581 3.021928\n C 4.192240 1.208654 1.247117\n C 2.925576 2.020459 1.201349\n H 0.797630 -0.955440 -0.740246\n H 0.777798 0.774636 -0.325483\n H 0.384471 -0.446495 0.892682\n H 3.029139 -0.347093 -0.378078\n H 1.435186 0.091636 2.969911\n H 2.982813 0.686533 3.579982\n H 2.885619 -1.699087 2.163363\n H 4.715536 1.043693 0.311574\n H 4.842237 1.305433 2.107917\n H 2.599665 2.382368 0.233276\n H 2.710956 2.689762 2.026628"
  },
  {
    "path": "test/qm7/5657.xyz",
    "content": "16\ncharge = 0\n C 1.081543 0.533895 0.191898\n N 2.425591 0.046339 -0.033430\n C 2.956289 0.389788 -1.348576\n C 4.382680 -0.147289 -1.525033\n O 5.280686 0.965950 -1.401483\n C 4.513827 2.075876 -1.478554\n C 3.202927 1.867412 -1.500542\n H 0.708838 0.148938 1.142719\n H 0.364673 0.253517 -0.598890\n H 1.089593 1.623911 0.262054\n H 2.432069 -0.962967 0.060357\n H 2.300799 0.010044 -2.151857\n H 4.529008 -0.580792 -2.518409\n H 4.646593 -0.881983 -0.762334\n H 5.065892 3.005889 -1.508181\n H 2.445070 2.631970 -1.563130"
  },
  {
    "path": "test/qm7/5658.xyz",
    "content": "13\ncharge = 0\n C 1.300712 -0.503889 -0.340640\n N 2.378346 0.302234 0.164393\n C 3.138371 -0.079597 1.226592\n C 4.186341 0.535314 1.843790\n O 4.592045 -0.284707 2.868090\n C 3.773262 -1.329867 2.805271\n N 2.892162 -1.278908 1.864568\n H 0.849489 0.013581 -1.187312\n H 0.525900 -0.670123 0.414198\n H 1.648311 -1.484070 -0.681451\n H 2.582869 1.177045 -0.275345\n H 4.723335 1.456462 1.710132\n H 3.914436 -2.114567 3.532404"
  },
  {
    "path": "test/qm7/5659.xyz",
    "content": "15\ncharge = 0\n C 2.100896 1.474183 0.163565\n N 2.527574 0.110125 -0.069988\n C 3.056178 -0.115467 -1.406199\n C 3.409661 -1.576021 -1.654997\n O 4.842769 -1.655162 -1.611494\n N 5.362569 -0.387810 -1.640242\n C 4.432927 0.471050 -1.560886\n H 1.616029 1.540176 1.138590\n H 1.402346 1.858803 -0.598226\n H 2.966932 2.139643 0.187952\n H 1.747765 -0.518324 0.078925\n H 2.378039 0.271948 -2.185568\n H 3.081303 -1.914163 -2.641722\n H 3.010661 -2.239791 -0.885410\n H 4.688352 1.522100 -1.567988"
  },
  {
    "path": "test/qm7/5660.xyz",
    "content": "13\ncharge = 0\n C 2.649128 -1.419317 0.428743\n N 2.468641 -0.019364 0.156581\n C 3.017547 0.963191 0.896452\n N 2.905463 2.243505 0.721958\n C 3.660261 2.775625 1.751604\n C 4.188271 1.788733 2.494651\n O 3.774207 0.593308 1.943727\n H 2.099820 -1.990374 -0.318364\n H 2.268735 -1.693873 1.417279\n H 3.702355 -1.711269 0.376462\n H 1.909199 0.284810 -0.617251\n H 3.767514 3.840960 1.881933\n H 4.818570 1.727767 3.363315"
  },
  {
    "path": "test/qm7/5661.xyz",
    "content": "15\ncharge = 0\n C 1.045072 0.230910 -0.053034\n N 2.483930 0.222081 -0.078289\n C 3.029580 0.416489 -1.196930\n N 2.479154 0.641316 -2.427391\n C 3.449995 0.815153 -3.468670\n C 4.756110 0.663977 -2.668693\n O 4.379309 0.425728 -1.320468\n H 0.698381 0.052262 0.965590\n H 0.601822 -0.554312 -0.685521\n H 0.618076 1.194309 -0.373342\n H 1.487854 0.673453 -2.564916\n H 3.377665 1.798678 -3.944323\n H 3.362616 0.052955 -4.249899\n H 5.367900 1.567861 -2.705216\n H 5.356726 -0.178960 -3.016909"
  },
  {
    "path": "test/qm7/5662.xyz",
    "content": "15\ncharge = 0\n C 1.110226 0.459688 0.265100\n N 2.252232 -0.158985 -0.354517\n C 2.941364 0.370569 -1.384501\n N 3.954866 -0.142402 -1.960406\n C 4.344065 0.790005 -3.003258\n C 3.332815 1.949479 -2.897196\n O 2.472256 1.567307 -1.815322\n H 0.760235 -0.191075 1.065736\n H 0.288456 0.602368 -0.442031\n H 1.357504 1.432127 0.699737\n H 2.588811 -1.044414 -0.026585\n H 4.308925 0.308685 -3.986262\n H 5.372982 1.133028 -2.852215\n H 2.719174 2.076234 -3.791370\n H 3.792379 2.907086 -2.644200"
  },
  {
    "path": "test/qm7/5663.xyz",
    "content": "13\ncharge = 0\n C 0.928160 0.071796 -0.008656\n N 2.368598 -0.002458 0.013086\n C 3.015940 0.929359 -0.530332\n N 4.381979 1.047204 -0.617610\n C 4.708331 2.210004 -1.288746\n C 3.558751 2.801628 -1.611207\n O 2.504332 2.039917 -1.159437\n H 0.519847 -0.802762 0.499127\n H 0.524993 0.086768 -1.029247\n H 0.547122 0.965435 0.501824\n H 5.005256 0.362903 -0.234407\n H 5.723859 2.512511 -1.476787\n H 3.321832 3.712805 -2.129998"
  },
  {
    "path": "test/qm7/5664.xyz",
    "content": "18\ncharge = 0\n C 1.028846 -0.022310 0.217450\n N 2.464102 0.141044 0.218582\n C 3.010147 0.413026 -1.093056\n C 4.507309 0.476754 -1.050501\n C 5.326306 -0.790170 -1.125961\n C 5.317791 0.190638 -2.258648\n O 6.424965 1.007792 -2.470799\n H 0.683518 -0.279272 1.220760\n H 0.664434 -0.794587 -0.481849\n H 0.552936 0.922074 -0.062361\n H 2.911923 -0.682819 0.600990\n H 2.608982 1.374653 -1.435692\n H 2.699271 -0.337765 -1.845125\n H 4.917776 1.247678 -0.407042\n H 4.809207 -1.733710 -1.264527\n H 6.224208 -0.838593 -0.522378\n H 4.781445 -0.097462 -3.161497\n H 7.120743 0.473729 -2.863467"
  },
  {
    "path": "test/qm7/5665.xyz",
    "content": "18\ncharge = 0\n C 0.899072 -0.053959 -0.253167\n N 2.319950 0.059118 -0.026075\n C 2.947878 -1.225915 0.150245\n C 2.925726 0.957364 -0.963022\n C 4.346609 0.865647 -1.426182\n C 3.240851 0.628609 -2.399492\n O 3.064014 1.593536 -3.390030\n H 0.434375 -0.604377 0.568546\n H 0.647387 -0.572528 -1.195946\n H 0.450524 0.942150 -0.287277\n H 2.434488 -1.758713 0.954054\n H 3.988869 -1.104371 0.450671\n H 2.915650 -1.873390 -0.744469\n H 2.575822 1.978804 -0.828652\n H 4.954302 0.015336 -1.146198\n H 4.886453 1.799742 -1.517048\n H 3.101401 -0.400420 -2.725663\n H 2.122639 1.678767 -3.563095"
  },
  {
    "path": "test/qm7/5666.xyz",
    "content": "18\ncharge = 0\n C 1.925624 -0.685867 0.052553\n N 3.213314 -0.388561 0.636102\n C 3.844174 0.776921 0.066304\n C 5.197060 1.030640 0.682768\n C 5.322284 1.054026 2.210705\n C 6.358706 -0.048583 1.998406\n O 6.058470 -0.124201 0.595304\n H 1.532497 -1.612118 0.476213\n H 1.944730 -0.790514 -1.045434\n H 1.217595 0.112632 0.293245\n H 3.842426 -1.173964 0.520285\n H 3.213013 1.655406 0.251835\n H 3.967836 0.704208 -1.030272\n H 5.662260 1.894277 0.190064\n H 4.416212 0.718025 2.712136\n H 5.680727 1.983338 2.650973\n H 6.176680 -1.000691 2.504888\n H 7.397603 0.255804 2.166934"
  },
  {
    "path": "test/qm7/5667.xyz",
    "content": "18\ncharge = 0\n C 1.016701 -0.158060 0.335059\n N 2.257102 -0.302028 -0.392803\n C 2.693578 -1.675851 -0.504410\n C 3.981865 -1.763033 -1.280389\n C 3.941009 -1.305246 -2.709027\n C 5.008587 -2.702470 -0.838229\n O 5.122155 -1.321706 -0.534057\n H 0.771614 0.900360 0.441646\n H 1.031358 -0.611557 1.340521\n H 0.204920 -0.629525 -0.226472\n H 2.988934 0.232465 0.060458\n H 1.917392 -2.243216 -1.032304\n H 2.836232 -2.161464 0.476569\n H 3.546403 -0.289519 -2.766111\n H 3.288213 -1.953898 -3.299523\n H 4.940890 -1.325804 -3.144222\n H 5.729731 -3.078166 -1.561008\n H 4.819604 -3.353190 0.013101"
  },
  {
    "path": "test/qm7/5668.xyz",
    "content": "18\ncharge = 0\n C 1.171210 -0.097831 -0.144571\n N 2.578039 -0.411312 -0.262248\n C 3.384512 0.167231 0.789022\n C 4.836978 -0.214797 0.635977\n C 5.736792 0.096509 1.837161\n O 5.929378 -1.294932 2.116782\n C 5.180504 -1.674191 0.950712\n H 0.626373 -0.515037 -0.993536\n H 0.955668 0.982500 -0.092058\n H 0.769888 -0.557413 0.762933\n H 2.924793 -0.104455 -1.163046\n H 3.015365 -0.215735 1.748839\n H 3.297254 1.269243 0.841972\n H 5.225975 0.143514 -0.320871\n H 5.250477 0.619688 2.668853\n H 6.681488 0.599228 1.602936\n H 4.325050 -2.311540 1.194175\n H 5.811646 -2.182760 0.214458"
  },
  {
    "path": "test/qm7/5669.xyz",
    "content": "18\ncharge = 0\n C 0.882236 0.081073 -0.223174\n N 2.318572 0.192308 -0.122626\n C 2.862306 0.973008 -1.209417\n C 2.760373 0.556658 1.193976\n C 4.257651 0.494740 1.514394\n O 4.233706 1.807592 2.088298\n C 2.879940 2.026535 1.671779\n H 0.614469 -0.344647 -1.193425\n H 0.358991 1.049353 -0.129042\n H 0.504148 -0.586381 0.554475\n H 2.638384 0.474495 -2.155705\n H 3.946732 1.052391 -1.126361\n H 2.449806 1.994574 -1.265887\n H 2.181478 -0.037653 1.903525\n H 4.913125 0.440470 0.638642\n H 4.568664 -0.266199 2.236178\n H 2.816193 2.780012 0.878543\n H 2.239124 2.328860 2.505427"
  },
  {
    "path": "test/qm7/5670.xyz",
    "content": "18\ncharge = 0\n C 2.020769 -1.194104 0.338715\n N 3.294536 -0.561700 0.080403\n C 3.341571 0.818735 0.507391\n C 4.672774 1.418235 0.180465\n O 4.876728 1.770072 -1.187758\n C 4.831584 2.811932 -0.220028\n C 6.098187 3.574958 0.006756\n H 2.026968 -2.212181 -0.055152\n H 1.158522 -0.660930 -0.096150\n H 1.856455 -1.259446 1.418264\n H 3.508890 -0.603524 -0.908769\n H 3.194023 0.850692 1.594107\n H 2.547813 1.439952 0.055396\n H 5.527737 0.915887 0.632332\n H 3.924719 3.414817 -0.279459\n H 6.951075 2.896827 0.065243\n H 6.039511 4.145889 0.937260\n H 6.274439 4.279278 -0.810016"
  },
  {
    "path": "test/qm7/5671.xyz",
    "content": "18\ncharge = 0\n C 1.002930 -0.156725 0.106989\n N 2.446993 -0.185025 0.015521\n C 2.962436 0.183200 -1.290507\n C 4.453294 0.340603 -1.197756\n O 4.833637 1.267232 -0.230081\n C 5.339976 -0.854566 -1.415528\n C 5.304584 0.283119 -2.408254\n H 0.688880 -0.483324 1.100131\n H 0.496929 -0.788724 -0.640143\n H 0.649219 0.868029 -0.032513\n H 2.792615 -1.105683 0.260157\n H 2.519554 1.147404 -1.564677\n H 2.702505 -0.535389 -2.085126\n H 4.239232 1.103748 0.515715\n H 4.893656 -1.799605 -1.704494\n H 6.215217 -0.928663 -0.783061\n H 4.832608 0.117076 -3.369381\n H 6.156436 0.951004 -2.423991"
  },
  {
    "path": "test/qm7/5672.xyz",
    "content": "18\ncharge = 0\n C 0.932911 0.016944 -0.193859\n N 2.353342 -0.162591 0.009460\n C 2.961559 0.919335 0.753560\n C 4.452947 0.692552 0.928038\n C 5.108780 1.783690 1.716702\n C 6.478568 2.215442 1.463789\n O 5.380112 2.999188 1.029184\n H 0.541268 -0.795111 -0.809668\n H 0.664487 0.974057 -0.671769\n H 0.418405 -0.023717 0.770503\n H 2.816894 -0.254626 -0.886526\n H 2.482420 0.958961 1.739644\n H 2.795927 1.906517 0.287428\n H 4.937716 0.631064 -0.052868\n H 4.612144 -0.267967 1.429597\n H 4.716230 1.936791 2.722832\n H 7.047324 1.733381 0.671496\n H 7.069656 2.646708 2.268146"
  },
  {
    "path": "test/qm7/5673.xyz",
    "content": "18\ncharge = 0\n C 0.624891 1.101345 0.175563\n N 1.938561 0.524271 0.349375\n C 2.573779 1.042118 1.538843\n C 1.911090 -0.924364 0.370887\n C 1.494168 -1.535454 -0.937764\n C 2.466169 -1.770684 -1.996830\n O 1.996997 -2.839368 -1.188829\n H 0.703789 2.190381 0.162705\n H -0.075780 0.819970 0.983975\n H 0.189284 0.791601 -0.775610\n H 2.639782 2.130689 1.477553\n H 3.587499 0.644423 1.623830\n H 2.027167 0.785911 2.465183\n H 1.250455 -1.307510 1.173773\n H 2.919190 -1.286936 0.590291\n H 0.451730 -1.414606 -1.227013\n H 3.501525 -1.482214 -1.832365\n H 2.142713 -1.795966 -3.034256"
  },
  {
    "path": "test/qm7/5674.xyz",
    "content": "18\ncharge = 0\n C 1.482564 -0.964440 0.949872\n N 2.864656 -0.690260 1.282094\n C 3.265863 0.697032 1.122783\n C 2.549526 1.605180 2.108664\n C 4.753837 0.773570 1.337943\n C 5.697376 0.695364 0.226046\n O 5.403655 1.933800 0.851757\n H 1.319390 -2.043602 0.952666\n H 1.174903 -0.572387 -0.034185\n H 0.816568 -0.535967 1.701465\n H 3.466586 -1.268848 0.709186\n H 3.065380 1.072098 0.101430\n H 2.694679 1.243604 3.130029\n H 1.477343 1.651602 1.910505\n H 2.946731 2.619009 2.031887\n H 5.090046 0.445899 2.321745\n H 5.316122 0.590599 -0.787923\n H 6.702965 0.317048 0.392035"
  },
  {
    "path": "test/qm7/5675.xyz",
    "content": "20\ncharge = 0\n C 1.017259 0.896895 -1.490680\n N 2.407993 0.774938 -1.865551\n C 3.037886 -0.414588 -1.330176\n C 4.507044 -0.501263 -1.707196\n C 4.779319 -0.519852 -3.207207\n C 4.228557 -1.737779 -3.925721\n O 4.713545 -2.963786 -3.410327\n H 0.610598 1.837816 -1.866887\n H 0.841805 0.854335 -0.402291\n H 0.443783 0.084290 -1.945795\n H 2.918672 1.592803 -1.553837\n H 2.499099 -1.284270 -1.722679\n H 2.948191 -0.477026 -0.230468\n H 4.925080 -1.402662 -1.250083\n H 5.039490 0.346624 -1.258984\n H 5.862949 -0.470158 -3.375220\n H 4.349100 0.371793 -3.673444\n H 4.440846 -1.656395 -5.000501\n H 3.142363 -1.785300 -3.820600\n H 5.667241 -2.980404 -3.525275"
  },
  {
    "path": "test/qm7/5676.xyz",
    "content": "16\ncharge = 0\n C 0.956651 -0.189250 -0.025312\n N 2.388438 0.004205 0.014245\n C 2.946272 0.953468 -0.824931\n C 2.279596 1.723348 -1.684706\n C 3.133057 -0.767060 0.887493\n C 4.625595 -0.552029 0.917026\n O 2.606242 -1.588180 1.607754\n H 0.643769 -0.494356 -1.027474\n H 0.442166 0.739961 0.233877\n H 0.700528 -0.963739 0.691605\n H 4.020140 1.049089 -0.746562\n H 1.206928 1.679940 -1.813997\n H 2.827470 2.431811 -2.290000\n H 5.083460 -0.757254 -0.053140\n H 5.032334 -1.238954 1.654787\n H 4.881764 0.470901 1.201625"
  },
  {
    "path": "test/qm7/5677.xyz",
    "content": "20\ncharge = 0\n C 1.506077 -0.390313 0.188202\n N 2.945425 -0.367834 0.035705\n C 3.426703 -1.644143 -0.455428\n C 3.364583 0.741959 -0.817563\n C 4.843799 1.078848 -0.703462\n C 5.250732 1.489913 0.702690\n O 5.115746 0.446613 1.636527\n H 1.217333 -1.204035 0.856612\n H 0.982616 -0.535574 -0.772725\n H 1.162357 0.549255 0.625394\n H 3.112030 -2.439513 0.223018\n H 4.515971 -1.652225 -0.495098\n H 3.038023 -1.874809 -1.462376\n H 2.786611 1.620282 -0.510691\n H 3.098126 0.541318 -1.871440\n H 5.054605 1.903511 -1.393035\n H 5.462889 0.237003 -1.028241\n H 4.656586 2.368688 1.005343\n H 6.300514 1.797107 0.712634\n H 4.247873 0.045961 1.451002"
  },
  {
    "path": "test/qm7/5678.xyz",
    "content": "16\ncharge = 0\n C 0.881908 -0.058507 -0.025883\n N 2.315046 -0.015579 0.123294\n C 2.975467 -0.762868 1.170673\n C 3.046162 0.728009 -0.721106\n C 2.601916 1.487795 -1.753450\n C 3.557833 2.216049 -2.546336\n O 3.299873 2.929048 -3.492396\n H 0.452931 -0.704753 0.737298\n H 0.600022 -0.447761 -1.010321\n H 0.445094 0.940710 0.078329\n H 2.232481 -1.303510 1.753927\n H 3.521587 -0.102638 1.851794\n H 3.677630 -1.495142 0.759814\n H 4.117822 0.699362 -0.532055\n H 1.554176 1.575344 -2.014199\n H 4.617352 2.080141 -2.222082"
  },
  {
    "path": "test/qm7/5679.xyz",
    "content": "18\ncharge = 0\n C 1.236076 0.393180 0.113935\n N 2.492270 -0.018952 0.697594\n C 2.609853 0.439406 2.064419\n C 2.691473 -1.445547 0.604003\n C 4.133887 -1.882069 0.810618\n C 5.203680 -1.029191 0.190513\n O 4.383237 -2.901707 1.404176\n H 1.148706 1.481030 0.160973\n H 0.359768 -0.039944 0.628195\n H 1.196345 0.095132 -0.936049\n H 2.538905 1.528652 2.097098\n H 3.577900 0.151386 2.481637\n H 1.825517 0.021842 2.720268\n H 2.425514 -1.768197 -0.410699\n H 2.065207 -2.025795 1.302343\n H 5.020859 -0.927640 -0.883156\n H 6.178750 -1.480224 0.364782\n H 5.169953 -0.016852 0.597850"
  },
  {
    "path": "test/qm7/5680.xyz",
    "content": "18\ncharge = 0\n C 0.665244 0.921031 -0.469098\n N 1.887508 0.323945 0.016481\n C 2.627144 1.262316 0.829107\n C 1.659678 -0.914319 0.733767\n C 1.164542 -2.030621 -0.162902\n C 1.193836 -3.384330 0.476505\n O 1.580989 -3.614486 1.589671\n H 0.897032 1.842765 -1.006777\n H -0.041112 1.170020 0.344902\n H 0.156817 0.253264 -1.166663\n H 2.847550 2.160622 0.247928\n H 3.574711 0.818357 1.141553\n H 2.078381 1.571620 1.737419\n H 0.956941 -0.778587 1.576700\n H 2.606628 -1.228785 1.179051\n H 1.773235 -2.084505 -1.075715\n H 0.137350 -1.870801 -0.513675\n H 0.821945 -4.209606 -0.170144"
  },
  {
    "path": "test/qm7/5681.xyz",
    "content": "16\ncharge = 0\n C 0.657697 0.886346 0.254962\n N 2.099442 0.884278 0.227998\n C 2.778847 -0.350116 -0.091243\n C 2.599639 -1.407795 0.954054\n C 2.108916 -2.614712 0.716516\n C 2.788248 2.026191 0.464406\n O 2.304194 3.103282 0.727169\n H 0.253136 0.634507 -0.731014\n H 0.327397 1.885008 0.534442\n H 0.281291 0.158712 0.978244\n H 3.843851 -0.117060 -0.198831\n H 2.431272 -0.727291 -1.060997\n H 2.907020 -1.133194 1.961177\n H 1.787955 -2.908129 -0.278660\n H 2.015228 -3.355801 1.501507\n H 3.881589 1.869585 0.390059"
  },
  {
    "path": "test/qm7/5682.xyz",
    "content": "14\ncharge = 0\n C 1.169193 -0.267350 -0.311349\n N 2.540919 0.131482 -0.117977\n C 3.419759 -0.757806 0.600769\n C 3.660204 -2.024690 -0.085697\n C 3.850227 -3.067198 -0.647563\n C 3.007491 1.288610 -0.649335\n O 2.354343 2.084796 -1.280942\n H 0.666909 -0.397177 0.652353\n H 1.114826 -1.208787 -0.864693\n H 0.669375 0.516701 -0.876821\n H 3.005461 -0.965197 1.595443\n H 4.373213 -0.244432 0.758041\n H 4.023544 -3.990095 -1.149403\n H 4.082035 1.439354 -0.431207"
  },
  {
    "path": "test/qm7/5683.xyz",
    "content": "16\ncharge = 0\n C 1.030238 0.142821 -0.028047\n N 2.470305 0.144936 -0.037529\n C 3.213108 0.347258 1.065131\n C 4.565084 0.369380 1.167793\n C 5.524906 0.167215 0.042296\n C 5.098734 0.610699 2.487574\n O 6.279133 0.664095 2.764723\n H 0.666559 -0.041412 -1.038209\n H 0.626225 1.104806 0.302959\n H 0.630842 -0.643622 0.620185\n H 2.941095 -0.012422 -0.909975\n H 2.631786 0.510381 1.970726\n H 5.032673 -0.009033 -0.916712\n H 6.181107 -0.683343 0.244376\n H 6.175927 1.038192 -0.069346\n H 4.327888 0.752738 3.279965"
  },
  {
    "path": "test/qm7/5684.xyz",
    "content": "16\ncharge = 0\n C 1.003150 0.541040 -0.645936\n N 2.370428 0.578848 -0.197388\n C 2.803961 -0.042327 0.916741\n C 4.068275 -0.046707 1.392254\n C 4.481372 -0.734724 2.601306\n C 3.453845 -1.506808 3.405208\n O 5.640593 -0.698850 2.976061\n H 0.913437 1.118181 -1.565454\n H 0.321417 0.978931 0.090402\n H 0.673691 -0.480838 -0.860215\n H 3.038407 1.095077 -0.741864\n H 2.023394 -0.578580 1.450319\n H 4.858239 0.484811 0.869439\n H 3.000850 -2.304026 2.809945\n H 2.650278 -0.853389 3.755099\n H 3.953864 -1.946740 4.265883"
  },
  {
    "path": "test/qm7/5685.xyz",
    "content": "16\ncharge = 0\n C 3.419913 -1.018893 -0.745765\n N 3.234703 -0.484732 0.591141\n C 3.181183 0.955704 0.631111\n C 2.581041 1.456427 1.915995\n C 1.750795 2.483896 2.015650\n C 4.546949 1.630447 0.508600\n O 5.586782 1.043562 0.620669\n H 3.504596 -2.105278 -0.687950\n H 4.307362 -0.635248 -1.269460\n H 2.538782 -0.791641 -1.352228\n H 4.003906 -0.790020 1.177883\n H 2.567409 1.319005 -0.202411\n H 2.906271 0.927440 2.808923\n H 1.406218 3.025706 1.140209\n H 1.373993 2.814395 2.976376\n H 4.518609 2.730520 0.354436"
  },
  {
    "path": "test/qm7/5686.xyz",
    "content": "20\ncharge = 0\n C 0.889587 -0.156356 -0.116275\n N 2.282988 -0.464672 0.140438\n C 2.838622 0.144534 1.351414\n C 2.110459 -0.356269 2.588581\n C 4.340383 -0.141678 1.402874\n C 4.710453 -1.607965 1.569008\n O 4.262476 -2.418368 0.509787\n H 0.623385 -0.498280 -1.117653\n H 0.662542 0.919419 -0.045785\n H 0.245266 -0.682685 0.589739\n H 2.838772 -0.153586 -0.648233\n H 2.709914 1.241890 1.314999\n H 2.094416 -1.448175 2.622030\n H 1.078364 -0.002659 2.617191\n H 2.606748 0.008569 3.490577\n H 4.773616 0.427587 2.232132\n H 4.806313 0.239267 0.485546\n H 4.331590 -1.978486 2.533755\n H 5.800125 -1.700271 1.606860\n H 3.370570 -2.101516 0.285216"
  },
  {
    "path": "test/qm7/5687.xyz",
    "content": "16\ncharge = 0\n C 2.920681 -1.007240 0.030073\n N 2.357886 0.274936 -0.291022\n C 3.090525 1.381893 -0.535592\n C 2.277783 2.606360 -0.849723\n C 4.453445 1.370750 -0.496300\n C 5.262118 2.529484 -0.751172\n O 6.477271 2.548825 -0.723145\n H 2.112823 -1.722304 0.179008\n H 3.517876 -0.961560 0.946506\n H 3.564174 -1.372777 -0.776697\n H 1.359361 0.356005 -0.337206\n H 1.209267 2.383369 -0.824944\n H 2.515103 2.992572 -1.841457\n H 2.469439 3.401659 -0.128768\n H 4.990972 0.459181 -0.264248\n H 4.709267 3.464476 -0.989210"
  },
  {
    "path": "test/qm7/5688.xyz",
    "content": "20\ncharge = 0\n C 3.245663 0.589805 -0.393134\n N 2.909099 -0.216738 0.762830\n C 3.023124 -1.675519 0.636384\n C 2.298825 -2.278751 1.832816\n C 2.449185 -2.242074 -0.658402\n C 4.521770 -2.004185 0.722977\n O 5.123214 -1.364342 1.815133\n H 3.163968 1.644521 -0.123203\n H 2.613372 0.414563 -1.274277\n H 4.283037 0.412249 -0.685540\n H 1.989444 0.026000 1.105604\n H 1.238904 -2.005424 1.822872\n H 2.741465 -1.929158 2.766833\n H 2.361510 -3.368321 1.810718\n H 1.385481 -2.005572 -0.750810\n H 2.551854 -3.330164 -0.674645\n H 2.963463 -1.850233 -1.538827\n H 5.013281 -1.717070 -0.220106\n H 4.654326 -3.084028 0.839337\n H 4.629926 -0.531769 1.898020"
  },
  {
    "path": "test/qm7/5689.xyz",
    "content": "18\ncharge = 0\n C 3.056894 1.253763 0.077687\n N 2.796215 -0.167156 -0.021621\n C 3.117965 -0.801597 -1.291811\n C 2.618185 -2.245171 -1.217156\n C 2.575139 -0.108668 -2.534483\n C 4.637120 -0.903247 -1.342081\n O 5.317591 -0.697694 -2.307092\n H 2.868293 1.579640 1.102362\n H 2.458779 1.882875 -0.596536\n H 4.111159 1.452467 -0.134946\n H 1.840426 -0.376019 0.235592\n H 1.528927 -2.250395 -1.113585\n H 3.044276 -2.759551 -0.352866\n H 2.874669 -2.796033 -2.123278\n H 1.483221 -0.070752 -2.496913\n H 2.875553 -0.645967 -3.434857\n H 2.956551 0.909221 -2.625092\n H 5.078738 -1.215928 -0.370113"
  },
  {
    "path": "test/qm7/5690.xyz",
    "content": "20\ncharge = 0\n C 1.761916 1.268686 -1.328344\n N 3.121113 0.775234 -1.422879\n C 3.270526 -0.655689 -1.676277\n C 2.582590 -1.055688 -2.968749\n C 4.782519 -0.915621 -1.698619\n C 5.168778 -2.354515 -1.943489\n O 5.400878 -0.113947 -2.680172\n H 1.780434 2.296939 -0.962836\n H 1.123111 0.676123 -0.653825\n H 1.288933 1.283345 -2.311401\n H 3.607328 0.991046 -0.559785\n H 2.840253 -1.255010 -0.853187\n H 3.001383 -0.508347 -3.815570\n H 1.509915 -0.860821 -2.925131\n H 2.707721 -2.123388 -3.153133\n H 5.159566 -0.627556 -0.699656\n H 4.886581 -2.667660 -2.949999\n H 4.688556 -3.015921 -1.218046\n H 6.249938 -2.468677 -1.849594\n H 4.927960 0.729978 -2.651007"
  },
  {
    "path": "test/qm7/5691.xyz",
    "content": "18\ncharge = 0\n C 3.105831 1.038388 0.049151\n N 2.673879 -0.114965 -0.715778\n C 3.171849 -1.369525 -0.207311\n C 2.480561 -2.533445 -0.912902\n C 4.685165 -1.542959 -0.379552\n C 5.400859 -2.414058 0.615073\n O 5.263926 -1.000043 -1.288556\n H 2.712470 1.945557 -0.413022\n H 4.197660 1.146210 0.131616\n H 2.690547 0.980015 1.059429\n H 2.991524 -0.017138 -1.674301\n H 2.939128 -1.420223 0.863882\n H 2.684777 -2.494226 -1.985972\n H 1.402883 -2.458986 -0.764687\n H 2.821455 -3.501466 -0.539136\n H 4.817505 -3.301964 0.868962\n H 5.530162 -1.843523 1.541106\n H 6.381700 -2.697659 0.236581"
  },
  {
    "path": "test/qm7/5692.xyz",
    "content": "18\ncharge = 0\n C 1.187973 0.431076 -0.206197\n N 2.548081 0.582854 -0.680526\n C 2.891399 -0.264967 -1.814445\n C 2.120512 0.155423 -3.055697\n C 4.389457 -0.157914 -2.043234\n C 4.989675 -1.159667 -2.981564\n O 4.406920 -2.074554 -3.496640\n H 1.075174 0.965879 0.738554\n H 0.887718 -0.618039 -0.046556\n H 0.483841 0.874647 -0.912739\n H 3.183999 0.381568 0.081264\n H 2.654016 -1.324292 -1.612207\n H 2.309325 1.210124 -3.274367\n H 1.045702 0.023461 -2.921846\n H 2.419678 -0.450353 -3.911428\n H 4.939975 -0.276065 -1.097210\n H 4.659320 0.846110 -2.395976\n H 6.075547 -1.009973 -3.173367"
  },
  {
    "path": "test/qm7/5693.xyz",
    "content": "18\ncharge = 0\n C 0.896232 0.108531 -0.118665\n N 2.341637 0.066475 -0.101377\n C 2.879604 -0.546481 1.096826\n C 4.368379 -0.612131 1.042629\n C 5.184223 -0.135844 1.976401\n C 6.671915 -0.221364 1.912297\n O 7.288304 1.051708 1.990116\n H 0.552698 0.628150 -1.015089\n H 0.449706 0.603454 0.760013\n H 0.502371 -0.911074 -0.157040\n H 2.718119 1.001719 -0.194638\n H 2.477245 -1.567229 1.147352\n H 2.562301 -0.041605 2.026355\n H 4.785780 -1.092156 0.158384\n H 4.772659 0.363883 2.852461\n H 6.976496 -0.759125 1.004090\n H 7.059501 -0.779978 2.769463\n H 6.922831 1.594637 1.286312"
  },
  {
    "path": "test/qm7/5694.xyz",
    "content": "16\ncharge = 0\n C 1.785033 -0.518693 -0.713923\n N 3.136501 -0.206715 -0.301037\n C 3.191386 0.648640 0.865183\n C 4.596929 0.855478 1.307108\n C 5.151105 2.030969 1.604836\n C 6.542632 2.110542 2.048828\n O 7.109118 3.132999 2.343525\n H 1.809660 -1.118296 -1.625305\n H 1.156129 0.367177 -0.899764\n H 1.295924 -1.115288 0.061052\n H 3.640546 0.228960 -1.063374\n H 2.652434 0.134404 1.673429\n H 2.689555 1.621622 0.728223\n H 5.200613 -0.048451 1.382373\n H 4.601494 2.965495 1.533814\n H 7.068442 1.131457 2.097622"
  },
  {
    "path": "test/qm7/5695.xyz",
    "content": "18\ncharge = 0\n C 1.006239 0.036530 -0.010735\n N 2.452963 -0.006454 -0.086572\n C 3.092137 1.165644 0.504143\n C 4.587897 1.028918 0.503380\n C 5.362039 1.883920 -0.154603\n C 5.151140 -0.108852 1.310420\n O 4.701796 -1.374159 0.882951\n H 0.584286 -0.827300 -0.526675\n H 0.572169 0.949523 -0.446570\n H 0.694644 -0.014152 1.035500\n H 2.746473 -0.081765 -1.054049\n H 2.739799 1.232867 1.541748\n H 2.795040 2.101558 0.005135\n H 4.944083 2.716949 -0.711152\n H 6.442330 1.786332 -0.150152\n H 4.887796 0.055590 2.369630\n H 6.241994 -0.105223 1.244301\n H 3.767476 -1.259629 0.633211"
  },
  {
    "path": "test/qm7/5696.xyz",
    "content": "16\ncharge = 0\n C 0.929952 0.262117 -0.075339\n N 2.309037 -0.161453 0.039590\n C 3.224939 0.722814 -0.640063\n C 4.659277 0.354366 -0.430761\n C 5.095116 -0.572467 0.422261\n C 5.664750 1.086527 -1.221513\n O 5.407623 1.957798 -2.013276\n H 0.279178 -0.473560 0.400660\n H 0.588727 0.405422 -1.113547\n H 0.795079 1.211303 0.450168\n H 2.409934 -1.098597 -0.331936\n H 3.074773 1.740535 -0.258337\n H 3.043954 0.801045 -1.725767\n H 4.414074 -1.129685 1.053801\n H 6.157321 -0.776700 0.513012\n H 6.714766 0.777625 -1.030141"
  },
  {
    "path": "test/qm7/5697.xyz",
    "content": "20\ncharge = 0\n C 1.067941 0.634028 2.261149\n N 2.516244 0.598109 2.236155\n C 3.074641 0.948056 0.937219\n C 4.598120 0.997535 0.951074\n C 5.128447 1.235118 -0.454555\n C 5.118813 2.069210 1.905483\n O 4.790841 1.839988 3.250785\n H 0.705342 0.294788 3.232910\n H 0.601160 0.014481 1.479460\n H 0.726669 1.662242 2.117999\n H 2.837694 -0.328497 2.493000\n H 2.691303 1.941136 0.669538\n H 2.730562 0.259858 0.145708\n H 4.971295 0.028213 1.310234\n H 4.790947 2.201194 -0.842778\n H 4.785770 0.462571 -1.147105\n H 6.220593 1.236365 -0.468579\n H 4.741654 3.049605 1.564727\n H 6.210959 2.111089 1.842463\n H 3.857085 1.562721 3.250014"
  },
  {
    "path": "test/qm7/5698.xyz",
    "content": "20\ncharge = 0\n C 1.770576 1.242068 -0.927631\n N 3.059246 0.814041 -0.436513\n C 3.946664 0.375427 -1.486326\n C 5.268849 -0.146053 -0.933679\n C 5.998238 0.920917 -0.131639\n C 6.136950 -0.660609 -2.072425\n O 4.901845 -1.233286 -0.080233\n H 1.119830 1.495805 -0.088381\n H 1.254198 0.489614 -1.548314\n H 1.887766 2.143266 -1.537164\n H 2.952073 0.053003 0.223040\n H 4.153767 1.221279 -2.151734\n H 3.503166 -0.421877 -2.110392\n H 6.912415 0.508205 0.307643\n H 5.356825 1.301137 0.663074\n H 6.288165 1.758484 -0.770639\n H 7.076906 -1.063617 -1.684261\n H 5.621405 -1.456742 -2.613208\n H 6.382667 0.138768 -2.776082\n H 5.683649 -1.513029 0.403174"
  },
  {
    "path": "test/qm7/5699.xyz",
    "content": "18\ncharge = 0\n C 0.880226 0.182871 0.096621\n N 2.325597 0.235429 0.039203\n C 2.948239 -0.083344 1.306399\n C 4.460624 -0.135609 1.189878\n C 5.105823 1.206716 0.853305\n C 5.099547 -0.703424 2.428639\n O 4.512536 -1.126660 3.385900\n H 0.461386 0.482809 -0.865925\n H 0.439013 0.821031 0.879988\n H 0.560444 -0.844410 0.291215\n H 2.613335 1.157418 -0.262983\n H 2.587068 -1.064685 1.627040\n H 2.671146 0.617055 2.114505\n H 4.719515 -0.840112 0.384392\n H 4.810783 1.973356 1.575280\n H 4.818155 1.542961 -0.144268\n H 6.196648 1.135648 0.865283\n H 6.213516 -0.712061 2.403017"
  },
  {
    "path": "test/qm7/5700.xyz",
    "content": "16\ncharge = 0\n C 0.939831 -0.075697 0.093758\n N 2.370671 -0.214152 -0.059805\n C 2.954952 -1.059455 0.964699\n C 4.406996 -1.091400 0.894606\n C 5.609160 -1.116805 0.855229\n C 7.065016 -1.118436 0.795570\n O 7.679455 -0.370721 1.824985\n H 0.555359 0.611492 -0.661575\n H 0.626490 0.288795 1.086716\n H 0.458990 -1.044857 -0.067662\n H 2.819409 0.692570 -0.039949\n H 2.568754 -2.077477 0.831170\n H 2.662924 -0.757138 1.987667\n H 7.379864 -0.762649 -0.195461\n H 7.437768 -2.140619 0.900687\n H 7.259330 0.492978 1.853357"
  },
  {
    "path": "test/qm7/5701.xyz",
    "content": "14\ncharge = 0\n C 1.005366 0.124535 0.042814\n N 2.450659 0.143660 0.088627\n C 2.998871 1.413162 -0.338762\n C 4.446493 1.388849 -0.426822\n C 5.647134 1.337624 -0.527187\n C 7.079682 1.345446 -0.643617\n O 7.767836 0.356678 -0.643996\n H 0.646326 -0.866153 0.324471\n H 0.583300 0.380079 -0.943318\n H 0.606458 0.838380 0.769100\n H 2.838590 -0.601140 -0.475693\n H 2.701344 2.185748 0.381486\n H 2.611440 1.752271 -1.318848\n H 7.523241 2.355590 -0.736926"
  },
  {
    "path": "test/qm7/5702.xyz",
    "content": "20\ncharge = 0\n C 1.144912 2.758287 -0.735301\n N 2.591687 2.710900 -0.789793\n C 3.113065 1.368473 -1.009736\n C 4.629463 1.365941 -1.124038\n C 5.192699 2.174006 -2.295161\n C 4.762702 1.640218 -3.653472\n O 4.887737 3.547495 -2.169127\n H 0.815064 3.770764 -0.496684\n H 0.711847 2.067139 0.004788\n H 0.734502 2.496315 -1.713817\n H 2.977860 3.075304 0.074167\n H 2.664424 0.989723 -1.934152\n H 2.800440 0.672545 -0.212760\n H 4.970404 0.328738 -1.206247\n H 5.061405 1.762832 -0.197606\n H 6.285626 2.107439 -2.238725\n H 3.680047 1.713972 -3.786110\n H 5.055082 0.594079 -3.783827\n H 5.232032 2.230932 -4.441784\n H 3.952712 3.589510 -1.901297"
  },
  {
    "path": "test/qm7/5703.xyz",
    "content": "18\ncharge = 0\n C 1.343750 -0.379720 -0.222313\n N 2.784596 -0.260023 -0.270938\n C 3.369119 0.035995 1.020213\n C 4.874480 0.141533 0.916273\n C 5.573516 0.298792 2.245261\n C 7.051124 0.587211 2.189990\n O 4.985505 0.199771 3.294006\n H 0.951987 -0.548137 -1.227354\n H 0.834415 0.499941 0.205302\n H 1.071043 -1.245027 0.388072\n H 3.042313 0.459865 -0.935441\n H 3.115880 -0.775062 1.708963\n H 2.964834 0.954966 1.478035\n H 5.173488 0.975374 0.267701\n H 5.274981 -0.757168 0.430233\n H 7.206369 1.607762 1.826229\n H 7.556883 -0.081038 1.488652\n H 7.487406 0.492763 3.182808"
  },
  {
    "path": "test/qm7/5704.xyz",
    "content": "18\ncharge = 0\n C 0.803618 0.289247 -0.061786\n N 2.249966 0.289417 -0.047393\n C 2.812535 0.147892 1.277818\n C 4.331888 0.089202 1.228443\n C 4.875673 -1.119921 0.469500\n C 4.866983 -2.381755 1.277736\n O 5.690635 -3.252012 1.196331\n H 0.443731 0.459259 -1.078189\n H 0.349221 1.047288 0.597360\n H 0.435132 -0.689083 0.258894\n H 2.597608 1.141259 -0.471324\n H 2.413583 -0.778298 1.708806\n H 2.501939 0.957966 1.961046\n H 4.725031 0.107052 2.250470\n H 4.703488 1.002619 0.751326\n H 5.893350 -0.963484 0.105819\n H 4.237604 -1.289768 -0.407908\n H 4.020124 -2.485779 1.994442"
  },
  {
    "path": "test/qm7/5705.xyz",
    "content": "15\ncharge = 0\n C 0.743973 0.361687 -1.134984\n N 1.971239 1.091231 -0.986640\n C 3.033104 0.560401 -1.433135\n C 4.319695 1.206496 -1.352477\n C 5.429905 0.617364 -1.819417\n N 6.708924 1.104059 -1.666698\n O 7.551932 0.772200 -2.740519\n H 0.293597 0.197560 -0.150936\n H 0.864303 -0.612824 -1.633081\n H 0.028698 0.960318 -1.707907\n H 3.018385 -0.431485 -1.916506\n H 4.351618 2.185271 -0.883044\n H 5.394049 -0.354285 -2.302254\n H 6.753683 2.106548 -1.527423\n H 8.282394 0.303949 -2.323981"
  },
  {
    "path": "test/qm7/5706.xyz",
    "content": "15\ncharge = 0\n C 1.319453 -0.359838 0.156546\n N 2.701153 0.007624 -0.028393\n C 3.204552 0.147627 -1.302823\n C 2.531499 -0.025601 -2.441598\n C 3.517456 0.216518 1.050909\n N 3.113428 0.100753 2.251230\n O 4.159595 0.372886 3.136121\n H 0.664346 0.385619 -0.303737\n H 1.111892 -0.416359 1.221654\n H 1.119971 -1.331072 -0.305789\n H 4.253216 0.426427 -1.325312\n H 1.486734 -0.303460 -2.474905\n H 3.043214 0.115386 -3.382626\n H 4.545259 0.490942 0.817749\n H 3.743633 0.255558 3.993284"
  },
  {
    "path": "test/qm7/5707.xyz",
    "content": "15\ncharge = 0\n C 1.133456 -1.196810 -0.481493\n N 2.379684 -0.491537 -0.295747\n C 2.929629 -0.434821 0.972019\n C 2.499026 -1.105472 2.040861\n C 2.943216 0.131962 -1.399551\n N 4.212869 0.630411 -1.222063\n O 2.346264 0.258954 -2.448196\n H 1.261819 -2.264271 -0.278614\n H 0.814579 -1.055224 -1.510141\n H 0.373086 -0.801728 0.197423\n H 3.747130 0.267627 1.075791\n H 1.671020 -1.800603 2.010370\n H 2.987929 -0.950417 2.992277\n H 4.850593 0.139520 -0.619173\n H 4.612510 0.957211 -2.085973"
  },
  {
    "path": "test/qm7/5708.xyz",
    "content": "17\ncharge = 0\n C 1.072476 -0.167842 0.185172\n N 2.486688 -0.087450 -0.084145\n C 3.138403 -1.109591 -0.860249\n C 3.163579 0.983731 0.431464\n C 4.631769 1.136753 0.195056\n N 2.483546 1.835563 1.116299\n O 3.316349 2.872091 1.573737\n H 0.667620 -1.063259 -0.284272\n H 0.546321 0.710963 -0.201934\n H 0.876364 -0.205595 1.261888\n H 2.392721 -1.848394 -1.149436\n H 3.917594 -1.637940 -0.298654\n H 3.585928 -0.722184 -1.782899\n H 5.053745 0.334468 -0.403768\n H 5.151328 1.178947 1.154289\n H 4.821721 2.091043 -0.299959\n H 2.696617 3.422598 2.056610"
  },
  {
    "path": "test/qm7/5709.xyz",
    "content": "17\ncharge = 0\n C 0.943782 0.193082 -0.119456\n N 2.273997 -0.086390 0.373235\n C 2.383182 0.209100 1.782242\n C 2.686019 -1.444782 0.080876\n C 2.915921 -1.648393 -1.377439\n N 2.337786 -2.597717 -1.981586\n O 2.695886 -2.655197 -3.316033\n H 0.708136 1.247780 0.037982\n H 0.168999 -0.412540 0.384734\n H 0.886237 -0.012785 -1.189661\n H 2.125636 1.255692 1.959375\n H 3.410095 0.051435 2.119718\n H 1.716701 -0.413711 2.406517\n H 1.967398 -2.201952 0.439949\n H 3.633469 -1.622337 0.603405\n H 3.592160 -0.971245 -1.902869\n H 2.187309 -3.401342 -3.645268"
  },
  {
    "path": "test/qm7/5710.xyz",
    "content": "17\ncharge = 0\n C 1.310349 -0.524108 -0.218091\n N 2.379696 0.401093 -0.525324\n C 2.322926 0.823938 -1.910307\n C 2.398020 1.536400 0.372617\n C 3.751361 2.226500 0.479523\n N 4.798033 1.438749 0.159355\n O 3.850502 3.372481 0.864813\n H 1.370251 -1.388191 -0.883603\n H 0.308987 -0.075420 -0.335353\n H 1.407404 -0.879237 0.809814\n H 2.406305 -0.044863 -2.566790\n H 3.151837 1.499188 -2.131297\n H 1.382154 1.348249 -2.150134\n H 2.156868 1.194000 1.383974\n H 1.659650 2.310938 0.115077\n H 4.617047 0.501782 -0.161082\n H 5.731098 1.802990 0.231408"
  },
  {
    "path": "test/qm7/5711.xyz",
    "content": "15\ncharge = 0\n C 1.003595 0.128801 -0.192792\n N 2.438176 0.134811 -0.068245\n C 3.165651 -0.984186 0.105477\n C 4.502938 -1.084981 0.231911\n C 5.088788 -2.413551 0.414114\n N 6.448252 -2.434818 0.533660\n O 4.440058 -3.448289 0.458852\n H 0.652153 1.151859 -0.323843\n H 0.520865 -0.279440 0.700766\n H 0.674384 -0.452278 -1.060039\n H 2.915666 1.016918 -0.113828\n H 2.597131 -1.910838 0.147444\n H 5.143456 -0.208816 0.201203\n H 7.003678 -1.601417 0.499630\n H 6.896700 -3.324047 0.659691"
  },
  {
    "path": "test/qm7/5712.xyz",
    "content": "17\ncharge = 0\n C 1.180840 -0.485665 -0.173132\n N 2.608667 -0.674159 -0.017593\n C 3.080146 -0.629376 1.360406\n C 2.526485 -1.796641 2.168380\n C 4.572795 -0.695206 1.335728\n N 5.252414 0.269724 1.790251\n O 6.612998 0.035469 1.695597\n H 0.950940 -0.361649 -1.232736\n H 0.785595 0.389400 0.369195\n H 0.637134 -1.366961 0.172982\n H 3.098044 0.039120 -0.543462\n H 2.799726 0.311066 1.863984\n H 2.782238 -2.745630 1.690472\n H 1.440179 -1.738788 2.255043\n H 2.941705 -1.786288 3.177720\n H 5.053390 -1.580882 0.914310\n H 6.996815 0.833075 2.070145"
  },
  {
    "path": "test/qm7/5713.xyz",
    "content": "17\ncharge = 0\n C 1.431501 -0.581874 0.106654\n N 2.811287 -0.438817 0.531911\n C 3.096863 0.770084 1.293086\n C 2.231104 0.877137 2.541598\n C 4.560196 0.807100 1.730628\n N 5.165822 -0.398603 1.775263\n O 5.103144 1.849542 2.032927\n H 1.358935 -1.420422 -0.587988\n H 1.026795 0.312872 -0.392028\n H 0.790730 -0.810093 0.959591\n H 3.402639 -0.439572 -0.291061\n H 2.950195 1.684636 0.697318\n H 2.310581 -0.031924 3.143460\n H 1.181722 1.035296 2.288230\n H 2.565935 1.726017 3.138459\n H 4.623944 -1.223267 1.575368\n H 6.102887 -0.460222 2.132472"
  },
  {
    "path": "test/qm7/5714.xyz",
    "content": "17\ncharge = 0\n C 1.229730 -0.074544 0.068103\n N 2.672786 0.025479 0.090599\n C 3.206408 0.774801 -1.029771\n C 4.688941 0.948410 -0.902434\n C 5.248808 1.682110 0.269309\n N 5.385535 0.445277 -1.841018\n O 6.742917 0.672338 -1.660585\n H 0.890902 -0.696295 0.898870\n H 0.823027 -0.494674 -0.866461\n H 0.792933 0.919405 0.200078\n H 3.083282 -0.900340 0.093348\n H 2.737148 1.767576 -1.014148\n H 2.986997 0.326671 -2.010634\n H 4.478860 1.824954 1.025934\n H 5.636208 2.655517 -0.046704\n H 6.088517 1.136149 0.702783\n H 7.131722 0.234555 -2.422269"
  },
  {
    "path": "test/qm7/5715.xyz",
    "content": "17\ncharge = 0\n C 1.184834 0.230878 0.324491\n N 2.611665 0.085931 0.138445\n C 2.956086 -0.653833 -1.054988\n C 4.466448 -0.798353 -1.186222\n C 4.864322 -1.452055 -2.460852\n N 5.485854 -2.554357 -2.445984\n O 5.766061 -3.005894 -3.725114\n H 0.985168 0.744122 1.267088\n H 0.632483 -0.723711 0.326660\n H 0.772805 0.847005 -0.479718\n H 3.018102 -0.369963 0.946496\n H 2.564181 -0.101910 -1.917970\n H 2.490418 -1.655022 -1.090224\n H 4.867392 -1.384085 -0.354192\n H 4.910051 0.202254 -1.132208\n H 4.609867 -0.978100 -3.412372\n H 6.233774 -3.830108 -3.565737"
  },
  {
    "path": "test/qm7/5716.xyz",
    "content": "17\ncharge = 0\n C 1.372734 -0.257282 0.508319\n N 2.793260 -0.019517 0.372569\n C 3.135341 0.654033 -0.862355\n C 4.626701 0.905578 -0.939082\n C 5.011557 1.752941 -2.133917\n N 6.302201 1.623912 -2.536433\n O 4.237173 2.504460 -2.687019\n H 1.176942 -0.815621 1.425903\n H 0.927481 -0.810585 -0.335376\n H 0.849414 0.699624 0.585335\n H 3.290088 -0.900519 0.429303\n H 2.616302 1.615287 -0.892808\n H 2.806055 0.101993 -1.759844\n H 5.180946 -0.039919 -0.956541\n H 4.943686 1.436364 -0.034082\n H 6.957836 1.048692 -2.041472\n H 6.635773 2.229147 -3.266511"
  },
  {
    "path": "test/qm7/5717.xyz",
    "content": "20\ncharge = 0\n C 0.705402 -1.292874 -2.340190\n N 2.067865 -0.815564 -2.402599\n C 2.791297 -0.992130 -1.160024\n C 4.210112 -0.460992 -1.250281\n C 5.058978 -1.195330 -2.262973\n O 6.353847 -0.647124 -2.249721\n C 7.201259 -1.258847 -3.178999\n H 0.192330 -1.077095 -3.279439\n H 0.115032 -0.857809 -1.515654\n H 0.703917 -2.378443 -2.205879\n H 2.077202 0.164992 -2.657537\n H 2.814174 -2.066327 -0.937436\n H 2.279796 -0.514089 -0.305192\n H 4.687254 -0.535573 -0.268668\n H 4.194847 0.604908 -1.506347\n H 4.616542 -1.115335 -3.265310\n H 5.099971 -2.268634 -2.012604\n H 8.176623 -0.776194 -3.107119\n H 6.824248 -1.147593 -4.205839\n H 7.321015 -2.332457 -2.972981"
  },
  {
    "path": "test/qm7/5718.xyz",
    "content": "20\ncharge = 0\n C 0.146008 -1.656023 -0.856056\n N 0.480687 -2.605542 0.181014\n C 1.892189 -2.870888 0.409288\n C 2.614380 -3.542842 -0.759775\n C 2.643469 -1.613930 0.807572\n O 2.088214 -1.047903 1.960011\n C 2.764883 0.107734 2.362105\n H 0.595418 -1.853354 -1.842642\n H 0.436725 -0.647847 -0.550501\n H -0.938093 -1.646735 -0.984159\n H 0.000157 -3.480597 0.023213\n H 1.933865 -3.545780 1.272146\n H 2.648662 -2.896711 -1.640871\n H 3.643959 -3.798958 -0.495844\n H 2.104347 -4.467192 -1.041759\n H 2.636504 -0.884808 -0.019610\n H 3.698299 -1.879851 0.982049\n H 2.271708 0.484454 3.258642\n H 2.733500 0.886893 1.586462\n H 3.819528 -0.098802 2.596906"
  },
  {
    "path": "test/qm7/5719.xyz",
    "content": "18\ncharge = 0\n C 1.129805 -0.521410 -0.601551\n N 2.486916 -0.300004 -0.156589\n C 2.621964 0.862437 0.701717\n C 4.038392 1.064686 1.121676\n C 4.705894 2.179963 0.830825\n O 5.974819 2.498863 1.145208\n C 6.705752 1.537730 1.868479\n H 1.097793 -1.371300 -1.286101\n H 0.674687 0.347063 -1.107817\n H 0.498768 -0.766631 0.257745\n H 3.105732 -0.195841 -0.951264\n H 1.991689 0.686445 1.583443\n H 2.239429 1.787526 0.232380\n H 4.505952 0.249153 1.662088\n H 4.239427 2.990462 0.278469\n H 7.694956 1.960681 2.035334\n H 6.796925 0.603661 1.303339\n H 6.230331 1.324423 2.832230"
  },
  {
    "path": "test/qm7/5720.xyz",
    "content": "18\ncharge = 0\n C 0.946374 0.861370 0.090041\n N 2.267567 0.304545 0.274255\n C 2.923191 -0.002302 -0.971863\n C 4.314778 -0.532676 -0.796276\n C 5.004827 -0.495383 0.342252\n O 4.748409 -1.043537 -1.971488\n C 6.063002 -1.540875 -2.008881\n H 0.472674 1.013275 1.061606\n H 0.277268 0.238190 -0.526791\n H 1.025150 1.838471 -0.394911\n H 2.217961 -0.532560 0.841740\n H 2.978978 0.916279 -1.569756\n H 2.369926 -0.728479 -1.594003\n H 4.553506 -0.026789 1.204618\n H 6.006440 -0.889336 0.436676\n H 6.236622 -1.880504 -3.028807\n H 6.187791 -2.382161 -1.318408\n H 6.788216 -0.760938 -1.752904"
  },
  {
    "path": "test/qm7/5721.xyz",
    "content": "20\ncharge = 0\n C 1.286501 -0.339107 2.453276\n N 2.726876 -0.309342 2.353344\n C 3.210552 -0.711283 1.052839\n C 4.727791 -0.732622 1.003406\n C 5.344590 0.631816 1.255885\n O 5.135897 -1.698418 1.958388\n C 6.471944 -2.102319 1.850931\n H 0.980289 -0.093990 3.472257\n H 0.837800 -1.310550 2.183091\n H 0.855020 0.416044 1.789318\n H 3.139569 -0.919270 3.048411\n H 2.844605 0.001594 0.305030\n H 2.842686 -1.708956 0.753552\n H 5.024767 -1.084985 0.002105\n H 5.041407 1.008328 2.233256\n H 5.004578 1.339797 0.496299\n H 6.434471 0.595983 1.206387\n H 6.614081 -2.937860 2.537407\n H 7.176150 -1.306731 2.123497\n H 6.706906 -2.440218 0.831493"
  },
  {
    "path": "test/qm7/5722.xyz",
    "content": "16\ncharge = 0\n C 0.968088 -0.303564 -0.142418\n N 2.350325 0.116998 -0.179106\n C 2.760536 0.638290 -1.463148\n C 2.769140 0.895275 0.944270\n C 2.157969 2.277321 1.100243\n O 2.641057 2.893583 2.194893\n O 1.352491 2.788489 0.371883\n H 0.803041 -1.056237 -0.917600\n H 0.252024 0.515661 -0.299920\n H 0.752971 -0.769787 0.822927\n H 2.583790 -0.120518 -2.229722\n H 3.833354 0.848824 -1.446800\n H 2.230868 1.555458 -1.757996\n H 3.856343 1.031859 0.918851\n H 2.561349 0.351531 1.872971\n H 2.215674 3.761827 2.236761"
  },
  {
    "path": "test/qm7/5723.xyz",
    "content": "14\ncharge = 0\n C 1.126971 0.482188 -0.021780\n N 2.543961 0.261046 0.118638\n C 3.065416 -0.708765 0.886008\n C 4.373773 -0.984895 1.072935\n C 4.735569 -2.080286 1.945981\n O 6.078488 -2.235331 2.034568\n O 3.979942 -2.808175 2.553410\n H 0.962506 1.322954 -0.694730\n H 0.659005 0.723306 0.937489\n H 0.622080 -0.391111 -0.445776\n H 3.171933 0.863037 -0.383968\n H 2.340690 -1.330514 1.406856\n H 5.163688 -0.418644 0.595020\n H 6.213068 -2.982108 2.632940"
  },
  {
    "path": "test/qm7/5724.xyz",
    "content": "16\ncharge = 0\n C 2.752373 0.137483 -1.352598\n N 2.485568 -0.027326 0.062624\n C 3.015267 1.026265 0.887816\n C 2.520276 0.886977 2.323795\n C 4.538346 1.055850 0.911422\n O 5.023739 2.279910 1.176221\n O 5.245121 0.098195 0.748093\n H 2.332717 -0.708872 -1.898959\n H 3.820240 0.210875 -1.606405\n H 2.252222 1.040812 -1.712786\n H 2.864123 -0.912362 0.380487\n H 2.673399 1.986049 0.486831\n H 2.854887 -0.062522 2.749719\n H 1.430221 0.901700 2.330197\n H 2.894174 1.696869 2.952204\n H 5.987427 2.196887 1.218231"
  },
  {
    "path": "test/qm7/5725.xyz",
    "content": "16\ncharge = 0\n C 2.523284 -2.643611 -0.237319\n N 2.353265 -1.375275 -0.905778\n C 3.461199 -0.457767 -0.787478\n C 4.785384 -0.893040 -1.413735\n C 4.714318 -1.038194 -2.905146\n O 5.890150 -1.425911 -3.428423\n O 3.744351 -0.839271 -3.588564\n H 1.617397 -3.241032 -0.357997\n H 2.662310 -2.475040 0.835119\n H 3.371259 -3.254925 -0.588319\n H 2.122604 -1.501605 -1.882383\n H 3.159428 0.493637 -1.233541\n H 3.635176 -0.265911 0.276878\n H 5.141091 -1.842660 -1.002040\n H 5.576112 -0.168093 -1.191813\n H 5.758773 -1.492393 -4.384961"
  },
  {
    "path": "test/qm7/5726.xyz",
    "content": "17\ncharge = 0\n C 1.104272 0.361027 0.270632\n N 2.520565 0.110642 0.301525\n C 3.009779 -0.789988 1.065518\n C 2.256465 -1.649200 2.032335\n N 4.359544 -1.023158 0.943193\n C 5.194394 -1.272089 2.090032\n O 4.981326 -0.104021 0.103767\n H 0.908296 1.213336 -0.380867\n H 0.688033 0.598318 1.257609\n H 0.541113 -0.490994 -0.132135\n H 1.231903 -1.786829 1.687847\n H 2.214058 -1.178011 3.018817\n H 2.716299 -2.630705 2.140517\n H 4.742151 -2.039689 2.715627\n H 5.354593 -0.361758 2.681633\n H 6.160316 -1.636272 1.740114\n H 4.195002 0.416003 -0.200446"
  },
  {
    "path": "test/qm7/5727.xyz",
    "content": "15\ncharge = 0\n C 1.173077 0.136747 -0.185457\n N 2.498355 -0.328073 0.133869\n C 2.650319 -1.530510 0.495413\n C 1.560574 -2.554229 0.630343\n N 3.925538 -1.998642 0.808697\n C 5.085039 -1.267875 0.766690\n O 6.158398 -1.738787 1.050232\n H 1.221985 1.186267 -0.475989\n H 0.484834 0.060456 0.666528\n H 0.723393 -0.417489 -1.019714\n H 0.811960 -2.212069 1.348970\n H 1.933470 -3.524664 0.957756\n H 1.049724 -2.686005 -0.326523\n H 4.032862 -2.958820 1.095284\n H 4.922242 -0.229497 0.448490"
  },
  {
    "path": "test/qm7/5728.xyz",
    "content": "15\ncharge = 0\n C 1.076841 0.017560 0.164217\n N 2.513529 0.006805 -0.030159\n C 3.275627 1.239398 -0.052274\n C 3.148674 -1.148460 -0.191403\n N 4.430877 -1.211335 -0.368651\n C 4.932454 -2.495463 -0.519549\n O 4.315004 -3.536508 -0.501609\n H 0.738984 1.045520 0.277023\n H 0.792673 -0.533067 1.064519\n H 0.555874 -0.418134 -0.692082\n H 2.600656 2.080477 0.093613\n H 3.797530 1.349550 -1.005097\n H 4.031988 1.235853 0.735312\n H 2.521413 -2.043991 -0.165230\n H 6.025787 -2.489284 -0.668729"
  },
  {
    "path": "test/qm7/5729.xyz",
    "content": "17\ncharge = 0\n C 1.072175 0.047643 -0.229027\n N 2.500586 -0.052186 -0.068847\n C 3.248284 -0.565302 -1.192650\n C 3.097469 0.671086 0.920822\n N 2.516176 1.375825 1.814827\n C 4.611779 0.637516 1.018809\n O 5.046509 1.371778 2.112434\n H 0.744917 -0.685681 -0.965664\n H 0.754213 1.042352 -0.569142\n H 0.561560 -0.174820 0.711531\n H 2.755633 -1.460867 -1.576498\n H 4.253814 -0.851144 -0.890840\n H 3.326876 0.160162 -2.013375\n H 1.507896 1.417458 1.731680\n H 5.039980 1.040505 0.088746\n H 4.944090 -0.408130 1.099601\n H 4.220022 1.722205 2.501792"
  },
  {
    "path": "test/qm7/5730.xyz",
    "content": "15\ncharge = 0\n C 0.953996 0.101967 0.275992\n N 2.386113 -0.093663 0.116557\n C 3.151575 0.886125 -0.613176\n C 3.066610 -1.157255 0.617483\n N 4.324479 -1.401635 0.520088\n C 2.355242 -2.234800 1.395061\n O 1.184873 -2.290294 1.653992\n H 0.685734 1.030911 -0.224925\n H 0.664704 0.179476 1.324784\n H 0.376959 -0.709349 -0.169484\n H 2.491174 1.679135 -0.956984\n H 3.639213 0.444667 -1.490948\n H 3.929359 1.338780 0.013965\n H 4.829370 -0.689656 -0.000474\n H 3.077899 -3.007908 1.714790"
  },
  {
    "path": "test/qm7/5731.xyz",
    "content": "13\ncharge = 0\n C 1.293958 0.181991 0.343180\n N 2.671996 -0.183423 0.136686\n C 3.468007 0.590964 -0.779703\n C 3.588752 1.988593 -0.365459\n N 3.656082 3.089220 -0.042451\n C 3.251425 -1.237404 0.769585\n O 4.397772 -1.588875 0.626858\n H 0.724594 0.113449 -0.589214\n H 1.211291 1.202071 0.728826\n H 0.850355 -0.499588 1.069317\n H 3.040456 0.567725 -1.788820\n H 4.459822 0.132297 -0.814469\n H 2.542591 -1.754510 1.440566"
  },
  {
    "path": "test/qm7/5732.xyz",
    "content": "17\ncharge = 0\n C 1.040859 -1.023297 1.012483\n N 1.582708 0.085696 0.266684\n C 2.659211 0.868069 0.849717\n C 2.196202 2.199023 1.417735\n N 1.173852 2.007981 2.439484\n C 1.204450 0.333691 -1.005703\n O 1.661385 1.207314 -1.711173\n H 1.796266 -1.800354 1.173564\n H 0.211232 -1.462325 0.455757\n H 0.676656 -0.693684 1.987569\n H 3.406284 1.050801 0.073107\n H 3.110038 0.267901 1.643592\n H 1.877437 2.842084 0.587545\n H 3.063129 2.677498 1.882769\n H 0.282732 1.808287 2.000869\n H 1.042829 2.860208 2.968990\n H 0.411241 -0.356392 -1.352118"
  },
  {
    "path": "test/qm7/5733.xyz",
    "content": "19\ncharge = 0\n C 3.067249 0.791925 -0.315615\n N 3.127548 -0.452120 -1.055908\n C 3.526753 -1.604979 -0.253136\n C 2.771354 -2.846051 -0.719387\n N 3.059285 -3.118298 -2.127907\n C 5.040664 -1.821579 -0.276359\n O 5.537152 -1.934684 -1.589651\n H 2.862431 1.615390 -1.002869\n H 3.987610 1.036951 0.238247\n H 2.244950 0.754800 0.404149\n H 3.804408 -0.360014 -1.806135\n H 3.228577 -1.420432 0.785814\n H 1.700399 -2.697740 -0.526530\n H 3.099497 -3.708177 -0.130217\n H 2.620979 -2.399340 -2.693715\n H 2.665111 -4.005208 -2.413278\n H 5.292392 -2.708849 0.325120\n H 5.545590 -0.965773 0.183008\n H 4.936462 -2.554812 -2.043531"
  },
  {
    "path": "test/qm7/5735.xyz",
    "content": "17\ncharge = 0\n C 1.103359 0.355219 0.295694\n N 2.510696 0.040874 0.164690\n C 2.845045 -0.518352 -1.128542\n C 4.342295 -0.725708 -1.269371\n N 4.893804 -1.618783 -0.270943\n C 4.968897 -2.955637 -0.447636\n O 4.559564 -3.552029 -1.416898\n H 0.895117 0.701436 1.309916\n H 0.433834 -0.492159 0.075049\n H 0.844330 1.167089 -0.389450\n H 2.767755 -0.627778 0.881045\n H 2.527840 0.190682 -1.901073\n H 2.325982 -1.468847 -1.334916\n H 4.852995 0.235298 -1.179246\n H 4.560276 -1.149156 -2.251823\n H 5.299517 -1.229886 0.562438\n H 5.457271 -3.465565 0.404958"
  },
  {
    "path": "test/qm7/5736.xyz",
    "content": "17\ncharge = 0\n C 2.587481 0.354914 1.100506\n N 1.882062 -0.289545 0.029887\n C 2.484620 -1.182530 -0.800542\n C 1.651218 -1.790776 -1.880256\n N 3.726220 -1.447116 -0.606994\n O 4.178634 -2.379884 -1.547359\n C 5.535316 -2.635057 -1.294384\n H 1.904533 1.022604 1.625369\n H 3.435118 0.935471 0.722635\n H 2.986013 -0.378039 1.809217\n H 0.914917 -0.085210 -0.122872\n H 0.626413 -1.418066 -1.853100\n H 1.639567 -2.877003 -1.776642\n H 2.085869 -1.571134 -2.856780\n H 5.851357 -3.362641 -2.043489\n H 5.680993 -3.051870 -0.291910\n H 6.135548 -1.723758 -1.390088"
  },
  {
    "path": "test/qm7/5737.xyz",
    "content": "17\ncharge = 0\n C 1.385015 -0.506821 -0.341246\n N 2.787366 -0.257401 -0.088625\n C 3.021097 0.961150 0.660264\n C 4.468672 1.108532 0.974547\n N 5.092441 2.138182 0.579718\n O 6.415103 2.118572 0.958429\n C 7.056496 3.281115 0.480942\n H 1.275953 -1.403664 -0.953742\n H 0.864704 0.322911 -0.847438\n H 0.870606 -0.690068 0.606286\n H 3.295339 -0.212258 -0.963339\n H 2.463329 0.880439 1.602422\n H 2.670498 1.874814 0.155011\n H 4.975925 0.315626 1.526674\n H 8.090898 3.208658 0.816642\n H 6.596216 4.182587 0.895080\n H 7.025851 3.327835 -0.611414"
  },
  {
    "path": "test/qm7/5738.xyz",
    "content": "16\ncharge = 0\n C 1.041088 -0.020588 0.651939\n N 2.258406 -0.402266 -0.015571\n C 2.826749 -1.643689 0.452044\n C 2.902315 0.274463 -1.012668\n O 3.935121 -0.150402 -1.504992\n C 2.314163 1.557746 -1.495410\n C 2.925082 2.228871 -2.462841\n H 0.275546 -0.793490 0.519049\n H 0.641889 0.914983 0.276759\n H 1.216206 0.092620 1.727862\n H 2.117663 -2.466109 0.308207\n H 3.060682 -1.577870 1.520131\n H 3.735940 -1.845434 -0.107557\n H 1.399943 1.950321 -1.071481\n H 3.841911 1.841037 -2.892261\n H 2.528097 3.164017 -2.839211"
  },
  {
    "path": "test/qm7/5739.xyz",
    "content": "14\ncharge = 0\n C 1.006955 -0.090147 -0.021784\n N 2.454870 -0.059237 0.007652\n C 3.242702 -0.912337 -0.857043\n C 3.145583 0.758698 0.834982\n O 4.362292 0.797651 0.872929\n C 2.338891 1.610129 1.698057\n C 1.736242 2.339523 2.437228\n H 0.690018 -0.821899 -0.762530\n H 0.587474 0.880065 -0.299133\n H 0.589072 -0.380397 0.945341\n H 2.573728 -1.515710 -1.467453\n H 3.888806 -1.570092 -0.270686\n H 3.887612 -0.317080 -1.507934\n H 1.212673 2.991014 3.097374"
  },
  {
    "path": "test/qm7/5740.xyz",
    "content": "14\ncharge = 0\n C 1.074269 0.137919 -0.029403\n N 2.471867 -0.173564 -0.250781\n C 2.993677 -1.166889 0.669138\n C 2.594925 -2.548766 0.138025\n O 1.973614 -3.353978 0.765787\n C 4.445443 -1.116102 0.734585\n C 5.644759 -1.100151 0.771163\n H 0.758102 0.896914 -0.746053\n H 0.856422 0.500952 0.986756\n H 0.462343 -0.750965 -0.201530\n H 3.045450 0.657619 -0.223503\n H 2.582089 -1.079201 1.687957\n H 2.916901 -2.721293 -0.909030\n H 6.708488 -1.081294 0.812759"
  },
  {
    "path": "test/qm7/5741.xyz",
    "content": "18\ncharge = 0\n C 1.274860 0.303145 -0.179367\n N 2.650611 0.371083 -0.632225\n C 3.184932 -0.891224 -1.140019\n C 2.636857 -1.095961 -2.557705\n O 2.836161 0.052889 -3.337486\n C 4.679822 -0.825775 -1.152504\n C 5.464309 -1.586584 -0.402878\n H 0.989667 1.261731 0.257132\n H 1.097922 -0.486070 0.567680\n H 0.606423 0.118310 -1.023045\n H 3.246490 0.710605 0.110567\n H 2.871746 -1.746324 -0.517366\n H 1.569285 -1.356921 -2.503598\n H 3.154190 -1.931563 -3.035702\n H 2.730391 0.789612 -2.715629\n H 5.112827 -0.101342 -1.838277\n H 5.054568 -2.320548 0.284884\n H 6.544519 -1.511656 -0.453852"
  },
  {
    "path": "test/qm7/5742.xyz",
    "content": "16\ncharge = 0\n C 1.062361 -0.182578 -0.042635\n N 2.421353 0.223633 0.255287\n C 2.935167 1.275547 -0.621039\n C 2.456617 2.632982 -0.082796\n O 2.743158 2.761273 1.277827\n C 4.389790 1.203408 -0.678678\n C 5.586219 1.133038 -0.735270\n H 0.779630 -1.003827 0.617428\n H 0.919466 -0.507218 -1.084778\n H 0.371070 0.640929 0.148677\n H 3.045347 -0.570505 0.232518\n H 2.552066 1.165262 -1.650474\n H 1.376198 2.718675 -0.275129\n H 2.955552 3.440036 -0.623434\n H 2.636371 1.868819 1.640387\n H 6.648455 1.082296 -0.780339"
  },
  {
    "path": "test/qm7/5743.xyz",
    "content": "16\ncharge = 0\n C 0.688146 -0.711738 -0.089105\n N 2.031791 -0.209444 0.106831\n C 3.047101 -1.055659 -0.474584\n C 4.432809 -0.439891 -0.427846\n O 5.402468 -1.123970 -0.193242\n C 4.528337 1.013058 -0.722650\n C 5.697860 1.641485 -0.681926\n H -0.025325 -0.059747 0.418062\n H 0.536612 -1.740261 0.275462\n H 0.447555 -0.699859 -1.155707\n H 2.212205 -0.090222 1.095847\n H 2.807721 -1.188392 -1.539474\n H 3.115723 -2.063120 -0.038040\n H 3.604714 1.528673 -0.959194\n H 6.599201 1.096187 -0.421338\n H 5.785792 2.698610 -0.903586"
  },
  {
    "path": "test/qm7/5744.xyz",
    "content": "14\ncharge = 0\n C 1.096826 0.030157 0.084828\n N 2.495085 -0.123725 0.405013\n C 3.157515 1.094011 0.750783\n C 4.645667 0.994086 0.546440\n O 5.163108 0.087656 -0.060230\n C 5.423946 2.086867 1.097753\n C 6.051174 3.000021 1.562513\n H 0.683230 -0.933804 -0.215535\n H 0.899287 0.757585 -0.720594\n H 0.544989 0.361239 0.969488\n H 3.012277 -0.591517 -0.328468\n H 2.966552 1.379543 1.793803\n H 2.839806 1.969447 0.146681\n H 6.622548 3.802123 1.969133"
  },
  {
    "path": "test/qm7/5745.xyz",
    "content": "18\ncharge = 0\n C 1.477131 1.138335 1.243250\n N 2.710588 0.559561 0.757392\n C 3.199849 1.151055 -0.469904\n C 4.603479 0.611205 -0.752958\n O 5.418216 0.814380 0.371371\n C 4.542743 -0.827154 -1.186904\n C 5.140583 -1.831239 -0.563198\n H 1.158794 0.620490 2.149941\n H 0.651133 1.099349 0.515719\n H 1.642146 2.187708 1.501005\n H 2.607436 -0.440933 0.632005\n H 3.267815 2.232941 -0.319235\n H 2.542710 0.979392 -1.338476\n H 5.030405 1.197019 -1.577384\n H 4.820242 0.716810 1.128134\n H 3.954131 -1.016284 -2.083707\n H 5.747994 -1.650448 0.316385\n H 5.058706 -2.849808 -0.924036"
  },
  {
    "path": "test/qm7/5746.xyz",
    "content": "16\ncharge = 0\n C 1.268796 0.158394 0.283920\n N 2.710137 0.171680 0.150706\n C 3.179177 0.679155 -1.120547\n C 4.687549 0.912109 -1.029119\n O 4.973527 1.770614 0.046469\n C 5.398462 -0.369495 -0.917040\n C 5.953896 -1.429619 -0.816751\n H 0.993288 -0.268033 1.250086\n H 0.754850 -0.413081 -0.504571\n H 0.889616 1.183045 0.253205\n H 3.084475 -0.759307 0.294937\n H 2.704962 1.649198 -1.297042\n H 2.946454 0.026917 -1.976515\n H 5.026633 1.413079 -1.941425\n H 4.369883 1.488173 0.750468\n H 6.467087 -2.358028 -0.727481"
  },
  {
    "path": "test/qm7/5747.xyz",
    "content": "18\ncharge = 0\n C 2.223452 -1.791027 1.615722\n N 3.022206 -0.708516 1.087860\n C 3.009470 -0.644933 -0.354581\n C 3.904982 0.455818 -0.858736\n O 5.239665 0.125363 -0.515829\n C 6.195845 1.002137 -0.869415\n C 6.053339 2.156149 -1.514414\n H 2.317534 -1.823578 2.702747\n H 2.492374 -2.783358 1.215998\n H 1.168897 -1.617746 1.381755\n H 3.980691 -0.797524 1.401467\n H 1.987951 -0.430501 -0.688984\n H 3.308304 -1.595456 -0.832415\n H 3.633652 1.410750 -0.393304\n H 3.819251 0.555394 -1.947630\n H 7.169466 0.642822 -0.552621\n H 5.099267 2.544445 -1.842780\n H 6.935643 2.744649 -1.723442"
  },
  {
    "path": "test/qm7/5748.xyz",
    "content": "17\ncharge = 0\n C 1.141406 1.258662 0.234224\n N 2.245422 0.481577 -0.273034\n C 2.692785 0.803196 -1.605895\n C 2.816601 -0.558308 0.385903\n O 3.733458 -1.212516 -0.083708\n C 2.281713 -0.902671 1.770654\n N 2.639300 0.124156 2.741630\n H 1.294858 2.309756 -0.026029\n H 1.096296 1.195353 1.318843\n H 0.187421 0.940949 -0.204793\n H 1.875917 0.683667 -2.326134\n H 3.507238 0.133785 -1.871803\n H 3.041552 1.839876 -1.652946\n H 2.690053 -1.894566 1.989826\n H 1.190960 -0.989297 1.741778\n H 3.647465 0.209558 2.794122\n H 2.318965 -0.141796 3.664461"
  },
  {
    "path": "test/qm7/5749.xyz",
    "content": "13\ncharge = 0\n C 0.919001 -0.245724 -0.126061\n N 2.344988 -0.071551 0.002437\n C 3.073518 0.258742 -1.199702\n C 3.027590 -0.196710 1.159109\n O 4.222450 -0.057402 1.302281\n C 2.204732 -0.535437 2.335287\n N 1.637568 -0.798383 3.300196\n H 0.457510 0.672951 -0.500035\n H 0.474392 -0.490937 0.836945\n H 0.698130 -1.054532 -0.828799\n H 2.704438 1.199657 -1.618014\n H 2.944233 -0.528995 -1.947525\n H 4.128451 0.358809 -0.956210"
  },
  {
    "path": "test/qm7/5750.xyz",
    "content": "15\ncharge = 0\n C 1.206509 0.213695 -0.293691\n N 2.641760 0.239604 -0.159000\n C 3.364592 -0.967722 -0.445052\n C 3.377493 -1.298067 -1.922571\n O 3.386417 -2.413158 -2.358603\n C 3.233501 1.256464 0.543483\n N 2.704836 2.286139 1.062898\n H 0.919345 -0.578604 -0.985511\n H 0.841012 1.160099 -0.700083\n H 0.704329 0.030926 0.665059\n H 2.986583 -1.836709 0.107182\n H 4.410915 -0.829024 -0.147932\n H 3.389420 -0.407548 -2.589525\n H 4.315444 1.131071 0.630678\n H 1.694142 2.310725 0.942469"
  },
  {
    "path": "test/qm7/5751.xyz",
    "content": "17\ncharge = 0\n C 0.930684 -0.260049 -0.166730\n N 2.369382 -0.261001 -0.100854\n C 3.029349 1.022593 -0.028569\n C 3.297839 1.490470 1.391914\n O 4.252745 0.701491 2.058285\n C 3.071364 -1.425848 -0.249439\n N 4.324587 -1.640444 -0.225937\n H 0.488144 0.217229 0.713667\n H 0.565658 -1.286563 -0.207098\n H 0.569312 0.268887 -1.057187\n H 2.400494 1.761100 -0.538682\n H 3.975202 0.971346 -0.577212\n H 2.353247 1.530672 1.953982\n H 3.703935 2.505118 1.363738\n H 3.940483 -0.208511 2.081025\n H 2.411271 -2.282923 -0.404594\n H 4.867004 -0.795868 -0.053127"
  },
  {
    "path": "test/qm7/5752.xyz",
    "content": "13\ncharge = 0\n C 2.912657 1.137864 -1.576205\n N 2.445704 0.202137 -0.563922\n C 2.963293 -1.132282 -0.691188\n C 2.435052 -1.945727 -1.890394\n O 1.457353 -1.615057 -2.490976\n C 4.424856 -1.169042 -0.687927\n N 5.571159 -1.238003 -0.725397\n H 2.433096 2.101154 -1.401277\n H 2.701959 0.827576 -2.607510\n H 3.989754 1.281091 -1.467646\n H 1.434953 0.144164 -0.587595\n H 2.645175 -1.720378 0.185697\n H 2.987469 -2.879155 -2.122560"
  },
  {
    "path": "test/qm7/5753.xyz",
    "content": "15\ncharge = 0\n C 2.671260 0.242021 1.249057\n N 2.460621 0.102541 -0.180914\n C 2.976371 -1.127656 -0.740632\n C 2.448935 -1.317848 -2.166245\n O 2.675673 -0.192660 -2.974343\n C 4.449428 -1.199499 -0.696592\n N 5.598015 -1.216792 -0.636933\n H 2.289343 1.211096 1.572677\n H 3.725025 0.164662 1.551976\n H 2.106154 -0.529877 1.777217\n H 2.894559 0.879139 -0.665878\n H 2.601536 -1.963322 -0.137978\n H 1.380599 -1.548073 -2.091553\n H 2.955148 -2.162751 -2.637199\n H 1.994522 0.455529 -2.777391"
  },
  {
    "path": "test/qm7/5754.xyz",
    "content": "13\ncharge = 0\n C 1.085625 0.005178 0.125383\n N 2.510018 0.226234 0.221410\n C 3.005630 1.232562 -0.658513\n C 4.489093 1.136482 -0.836476\n O 5.166134 0.215414 -0.471810\n C 5.094240 2.271868 -1.555562\n N 5.549358 3.166030 -2.117594\n H 0.797219 -0.797391 0.805187\n H 0.741624 -0.257452 -0.888140\n H 0.548927 0.906127 0.435125\n H 3.042440 -0.626865 0.112660\n H 2.767318 2.242038 -0.294862\n H 2.589595 1.195076 -1.688599"
  },
  {
    "path": "test/qm7/5755.xyz",
    "content": "19\ncharge = 0\n C 0.881975 -0.870628 1.314926\n N 2.261688 -0.633113 0.961310\n C 3.169518 -1.593926 1.542188\n C 4.602832 -1.215463 1.253691\n O 4.860436 0.034828 1.853860\n C 5.594757 -2.242066 1.778403\n N 6.942546 -1.708224 1.625186\n H 0.251687 -0.081940 0.899204\n H 0.699266 -0.920813 2.402191\n H 0.548871 -1.819568 0.883377\n H 2.547072 0.292601 1.256858\n H 2.963578 -2.581027 1.109876\n H 3.049196 -1.686892 2.638072\n H 4.719661 -1.132755 0.159735\n H 5.825800 0.076661 1.929511\n H 5.434789 -3.206165 1.276267\n H 5.410544 -2.387688 2.847071\n H 7.267905 -1.803465 0.671150\n H 7.603991 -2.184371 2.222204"
  },
  {
    "path": "test/qm7/5756.xyz",
    "content": "15\ncharge = 0\n C 1.003260 -0.176215 0.001516\n N 2.434583 0.012326 -0.130363\n C 2.907284 1.299088 0.330312\n C 4.423887 1.220597 0.514636\n O 4.762368 0.137453 1.327429\n C 5.076289 1.126918 -0.809095\n N 5.543853 1.041456 -1.856075\n H 0.727503 -1.155384 -0.392656\n H 0.406289 0.586705 -0.519659\n H 0.728568 -0.153789 1.058796\n H 2.715839 -0.130274 -1.093990\n H 2.473681 1.490758 1.315797\n H 2.643187 2.142313 -0.325145\n H 4.786430 2.134603 0.993814\n H 4.132190 -0.559067 1.078894"
  },
  {
    "path": "test/qm7/5757.xyz",
    "content": "16\ncharge = 0\n C 0.913210 -0.651814 0.425964\n N 2.242350 -0.090310 0.455699\n C 2.917624 -0.128423 1.727196\n C 2.775759 0.429232 -0.669383\n O 2.185604 0.452972 -1.740367\n C 4.181789 1.018599 -0.617571\n O 4.527350 1.491969 -1.875976\n H 0.257575 -0.119687 1.122675\n H 0.937715 -1.707749 0.713702\n H 0.517594 -0.561498 -0.582549\n H 2.347122 0.424122 2.481414\n H 3.909344 0.311016 1.662746\n H 3.023540 -1.161798 2.074316\n H 4.890446 0.246412 -0.285976\n H 4.211604 1.830137 0.123313\n H 3.747566 1.300021 -2.427015"
  },
  {
    "path": "test/qm7/5758.xyz",
    "content": "14\ncharge = 0\n C 1.096834 0.428772 0.379787\n N 2.332743 -0.023963 -0.215524\n C 3.103709 0.983713 -0.906646\n C 2.802007 -1.284505 -0.178914\n O 3.834480 -1.661594 -0.710424\n C 2.082387 -2.377733 0.607349\n O 1.500853 -2.247399 1.647327\n H 0.477284 0.908361 -0.384391\n H 1.299915 1.163973 1.164895\n H 0.549714 -0.396242 0.822190\n H 2.501868 1.442360 -1.696879\n H 3.984851 0.518508 -1.341604\n H 3.413343 1.768251 -0.209061\n H 2.281013 -3.368191 0.154765"
  },
  {
    "path": "test/qm7/5759.xyz",
    "content": "14\ncharge = 0\n C 0.753193 0.051967 -0.282992\n N 2.075339 0.541214 -0.580103\n C 3.128677 0.283244 0.364671\n C 3.584723 -1.156778 0.345102\n O 3.970355 -1.750320 1.310917\n C 2.333427 1.283303 -1.686669\n O 3.411398 1.745815 -1.978583\n H 0.374003 0.483573 0.648942\n H 0.742667 -1.037763 -0.184397\n H 0.075996 0.327291 -1.092367\n H 2.834143 0.556474 1.382161\n H 3.985005 0.900428 0.067429\n H 3.553905 -1.634741 -0.659233\n H 1.432359 1.425292 -2.311089"
  },
  {
    "path": "test/qm7/5760.xyz",
    "content": "16\ncharge = 0\n C 0.788190 -0.214162 -0.301003\n N 2.025362 -0.954320 -0.283254\n C 3.248793 -0.273940 0.100255\n C 4.130598 0.074337 -1.086587\n O 3.480022 0.911226 -2.021702\n C 2.057509 -2.287371 -0.500927\n O 3.054317 -2.974849 -0.449376\n H 0.525892 0.145971 0.699672\n H -0.015803 -0.862354 -0.653399\n H 0.859500 0.648703 -0.966795\n H 3.810539 -0.921882 0.779312\n H 2.970734 0.637988 0.633959\n H 4.486046 -0.847857 -1.557383\n H 5.004125 0.623495 -0.725147\n H 2.938913 0.358405 -2.589546\n H 1.059544 -2.701271 -0.740858"
  },
  {
    "path": "test/qm7/5761.xyz",
    "content": "14\ncharge = 0\n C 3.463182 -2.007972 -1.320067\n N 2.841643 -1.083602 -0.383535\n C 3.132924 -1.341993 0.998946\n C 2.697237 -2.694606 1.554803\n O 1.875014 -3.377305 1.011594\n C 4.582477 -1.038976 1.330792\n O 5.111267 -1.355989 2.358691\n H 3.222557 -1.693509 -2.336524\n H 3.153726 -3.052029 -1.195057\n H 4.550905 -1.957848 -1.219471\n H 1.840382 -1.075846 -0.524171\n H 2.580040 -0.612840 1.616099\n H 3.176330 -2.993557 2.507161\n H 5.113608 -0.460458 0.547040"
  },
  {
    "path": "test/qm7/5762.xyz",
    "content": "18\ncharge = 0\n C 2.814537 0.585430 0.202888\n N 3.786393 0.840693 -0.837781\n C 3.971212 -0.248999 -1.786698\n C 3.039536 0.003364 -2.972587\n O 3.241052 1.309898 -3.471278\n C 5.426896 -0.347511 -2.226670\n O 5.953123 0.856999 -2.725851\n H 2.743959 1.451991 0.862839\n H 3.046014 -0.299729 0.815732\n H 1.826404 0.431887 -0.238305\n H 4.675555 1.127888 -0.452412\n H 3.710480 -1.222085 -1.338175\n H 1.992457 -0.135703 -2.668807\n H 3.244468 -0.699501 -3.784060\n H 3.274088 1.853446 -2.666084\n H 5.508628 -1.158674 -2.965531\n H 6.048805 -0.627272 -1.369575\n H 5.295895 1.217149 -3.337176"
  },
  {
    "path": "test/qm7/5763.xyz",
    "content": "16\ncharge = 0\n C 2.349542 -0.649944 -1.048910\n N 3.228613 -0.163414 -0.007979\n C 3.463212 1.256356 -0.013877\n C 2.430521 1.970635 0.857945\n O 2.410998 1.404664 2.138040\n C 4.856468 1.554575 0.483465\n O 5.706624 0.721149 0.630956\n H 2.259832 -1.734500 -0.971336\n H 2.693736 -0.402731 -2.065096\n H 1.347713 -0.231171 -0.925673\n H 4.121986 -0.642283 -0.009451\n H 3.422871 1.700464 -1.029140\n H 1.445039 1.912207 0.374013\n H 2.683697 3.030841 0.956403\n H 2.498313 0.451089 1.987568\n H 5.057035 2.625474 0.691983"
  },
  {
    "path": "test/qm7/5764.xyz",
    "content": "16\ncharge = 0\n C 1.241771 -0.405410 -0.072828\n N 2.687802 -0.337939 -0.019867\n C 3.192153 0.040699 1.277514\n C 4.677783 -0.169421 1.436146\n O 5.309329 0.414081 2.286637\n C 5.374919 -1.168926 0.549746\n O 6.713526 -1.298779 0.898415\n H 0.923907 -0.644388 -1.088950\n H 0.738024 0.523489 0.237840\n H 0.891398 -1.208528 0.580986\n H 3.022510 0.309540 -0.722399\n H 2.727504 -0.613285 2.027953\n H 2.960811 1.070842 1.590989\n H 5.261238 -0.848212 -0.495525\n H 4.837369 -2.125064 0.623155\n H 6.848646 -0.680999 1.634288"
  },
  {
    "path": "test/qm7/5765.xyz",
    "content": "14\ncharge = 0\n C 0.997712 -0.187294 -0.097847\n N 2.419845 0.012469 0.046001\n C 3.153505 -0.090146 -1.175554\n C 4.609969 -0.321810 -0.932137\n O 5.076970 -0.637186 0.133575\n C 5.555416 -0.189571 -2.123112\n O 5.196394 0.126771 -3.220810\n H 0.520587 -0.130907 0.881717\n H 0.725729 -1.150405 -0.560935\n H 0.571549 0.607611 -0.716453\n H 2.825809 -0.596782 0.744220\n H 3.039946 0.806291 -1.798091\n H 2.833430 -0.926148 -1.833538\n H 6.610128 -0.416081 -1.867535"
  },
  {
    "path": "test/qm7/5766.xyz",
    "content": "18\ncharge = 0\n C 0.942976 0.111286 0.350884\n N 2.382750 0.150618 0.239894\n C 2.872269 1.378824 -0.340198\n C 4.367034 1.309766 -0.548400\n O 4.631891 0.262565 -1.459320\n C 4.940715 2.608494 -1.079929\n O 6.315951 2.460572 -1.391482\n H 0.628409 -0.859767 0.738067\n H 0.414560 0.290887 -0.600873\n H 0.607133 0.873089 1.060992\n H 2.713424 -0.622762 -0.324181\n H 2.642748 2.206776 0.341746\n H 2.395659 1.614520 -1.309926\n H 4.837507 1.083031 0.423643\n H 5.531313 0.399552 -1.778860\n H 4.776431 3.423792 -0.364589\n H 4.449504 2.870721 -2.020265\n H 6.811023 2.420147 -0.568533"
  },
  {
    "path": "test/qm7/5767.xyz",
    "content": "16\ncharge = 0\n C 1.150127 0.068072 0.353660\n N 2.592812 0.089482 0.259100\n C 3.092077 1.205151 -0.504950\n C 4.601455 1.086247 -0.658901\n O 4.943814 -0.078561 -1.348061\n C 5.164093 2.294757 -1.349077\n O 5.820704 2.205208 -2.352922\n H 0.830981 -0.827395 0.889765\n H 0.637263 0.087859 -0.622301\n H 0.805589 0.934797 0.925176\n H 2.929361 -0.766305 -0.165995\n H 2.853720 2.135222 0.026106\n H 2.641805 1.277640 -1.512362\n H 5.034417 1.065903 0.356178\n H 5.475440 0.205040 -2.107414\n H 4.946441 3.276672 -0.885203"
  },
  {
    "path": "test/qm7/5768.xyz",
    "content": "16\ncharge = 0\n C 0.864960 -0.706732 0.024801\n N 2.264442 -0.345880 -0.022250\n C 2.789707 0.051440 1.263924\n C 4.235424 0.468540 1.162817\n O 4.373406 1.637825 0.334165\n C 4.389111 2.817498 0.952429\n O 4.304540 3.005510 2.130364\n H 0.510331 -0.940666 -0.980609\n H 0.213818 0.076153 0.448061\n H 0.738329 -1.604945 0.635958\n H 2.405877 0.404984 -0.686516\n H 2.739745 -0.808422 1.942442\n H 2.211627 0.861921 1.741527\n H 4.819200 -0.303028 0.660458\n H 4.649424 0.679210 2.148930\n H 4.500768 3.612823 0.200481"
  },
  {
    "path": "test/qm7/5769.xyz",
    "content": "15\ncharge = 0\n C 2.170899 0.475691 -0.798220\n N 1.634834 -0.065270 0.429008\n C 1.103807 -1.400014 0.401609\n C -0.197806 -1.531396 1.166472\n O -0.630149 -2.574748 1.565801\n N 2.270285 0.375851 1.526629\n C 2.205931 -0.258967 2.629839\n H 3.068317 -0.059450 -1.138726\n H 2.435663 1.516671 -0.622192\n H 1.414817 0.429221 -1.584149\n H 1.814818 -2.158335 0.763263\n H 0.866836 -1.649364 -0.637651\n H -0.750683 -0.576037 1.296402\n H 2.711599 0.189019 3.476792\n H 1.676633 -1.198382 2.788923"
  },
  {
    "path": "test/qm7/5770.xyz",
    "content": "17\ncharge = 0\n C 1.723325 -0.639954 0.154333\n N 2.955621 0.095396 0.251254\n C 2.973360 1.262282 1.118427\n C 4.372271 1.783220 1.391066\n O 4.944361 2.460907 0.303895\n N 3.745559 0.196268 -0.823541\n C 3.579616 -0.537603 -1.854418\n H 1.193038 -0.563040 1.102012\n H 1.918736 -1.698367 -0.040348\n H 1.074398 -0.257852 -0.649005\n H 2.520540 0.961212 2.067144\n H 2.364596 2.078388 0.698949\n H 5.002757 0.945430 1.723867\n H 4.312576 2.499430 2.215121\n H 4.884203 1.836788 -0.434098\n H 4.294802 -0.417724 -2.658726\n H 2.789860 -1.277080 -1.966851"
  },
  {
    "path": "test/qm7/5771.xyz",
    "content": "15\ncharge = 0\n C 1.525687 0.878123 -0.617182\n N 1.758714 -0.195281 -1.538697\n C 3.000874 -0.541684 -1.939343\n C 2.996718 -1.693256 -2.905712\n O 1.985401 -2.234081 -3.270394\n N 4.040585 0.070212 -1.517782\n C 5.364936 -0.308165 -1.952626\n H 0.454390 0.971988 -0.443443\n H 1.910553 1.824263 -1.009723\n H 2.029878 0.694423 0.336458\n H 1.000079 -0.731807 -1.922162\n H 3.984254 -2.023054 -3.270087\n H 6.086431 0.348539 -1.464396\n H 5.515179 -0.196804 -3.033621\n H 5.634820 -1.335607 -1.678681"
  },
  {
    "path": "test/qm7/5772.xyz",
    "content": "17\ncharge = 0\n C 2.184971 -0.348500 -0.814702\n N 1.938515 0.544289 0.286805\n C 2.937522 0.842882 1.163281\n C 2.490994 1.642115 2.371993\n O 1.127867 2.004193 2.365114\n N 4.137443 0.480005 0.936215\n C 5.167009 0.878634 1.863073\n H 1.282847 -0.420244 -1.422877\n H 2.480204 -1.349923 -0.481018\n H 2.999553 0.039742 -1.427189\n H 1.011136 0.580757 0.676045\n H 3.139705 2.520545 2.473381\n H 2.646062 1.035505 3.268659\n H 1.006087 2.705051 1.719210\n H 6.115813 0.438327 1.552484\n H 4.978636 0.545521 2.893843\n H 5.314437 1.968012 1.896681"
  },
  {
    "path": "test/qm7/5773.xyz",
    "content": "17\ncharge = 0\n C 0.924642 0.135989 0.058851\n N 2.360079 -0.067077 0.065596\n C 2.988814 0.213365 -1.209250\n C 4.500576 0.368146 -1.131541\n O 5.190515 0.294738 -2.130703\n N 4.967147 0.613344 0.108742\n C 6.356772 0.849555 0.388965\n H 0.509528 -0.142212 1.029289\n H 0.397563 -0.436940 -0.719243\n H 0.708610 1.194933 -0.103826\n H 2.563531 -1.021918 0.335773\n H 2.602169 1.168658 -1.581199\n H 2.783236 -0.528772 -1.992698\n H 4.264865 0.677531 0.831078\n H 6.913808 0.690265 -0.533612\n H 6.728092 0.161051 1.152510\n H 6.529052 1.874664 0.729757"
  },
  {
    "path": "test/qm7/5774.xyz",
    "content": "17\ncharge = 0\n C 0.779272 -0.104545 -0.073038\n N 2.189232 -0.232019 0.222430\n C 2.766188 0.976674 0.766478\n C 4.218274 0.743790 1.114092\n O 4.734197 1.967336 1.610898\n N 6.061098 1.822276 1.920889\n C 6.561168 2.886332 2.386741\n H 0.414402 -1.024706 -0.533280\n H 0.535251 0.737316 -0.742261\n H 0.223160 0.042170 0.856940\n H 2.689831 -0.499756 -0.616208\n H 2.218693 1.241337 1.677123\n H 2.688822 1.844199 0.088115\n H 4.788908 0.439456 0.228181\n H 4.311900 -0.041931 1.869127\n H 7.609986 2.851438 2.654479\n H 5.983807 3.800340 2.519396"
  },
  {
    "path": "test/qm7/5775.xyz",
    "content": "16\ncharge = 0\n C 3.061596 -0.817031 -0.870413\n N 2.427990 -0.157334 0.255198\n C 3.009729 1.114079 0.576857\n C 4.386772 1.047574 1.213198\n O 4.868897 0.060137 1.700009\n O 4.986472 2.242661 1.205729\n C 6.258019 2.296063 1.847079\n H 2.586277 -1.785644 -1.034555\n H 4.141805 -0.982466 -0.747362\n H 2.906685 -0.219255 -1.773167\n H 2.476145 -0.757861 1.069157\n H 2.369379 1.654927 1.284231\n H 3.064016 1.740966 -0.317494\n H 6.596901 3.325248 1.752296\n H 6.960527 1.616769 1.362557\n H 6.169582 2.018776 2.898468"
  },
  {
    "path": "test/qm7/5776.xyz",
    "content": "15\ncharge = 0\n C 1.068767 0.401918 -0.313079\n N 2.486948 0.365705 -0.530690\n C 3.041459 -0.364961 -1.535117\n N 2.457435 -1.002774 -2.472755\n C 4.534641 -0.367040 -1.530136\n C 5.291928 0.883733 -1.517016\n O 5.173943 0.091675 -0.345709\n H 0.856413 1.022222 0.556829\n H 0.646003 -0.595745 -0.138511\n H 0.553785 0.843409 -1.171699\n H 3.105735 0.577174 0.235972\n H 1.444525 -0.931220 -2.408144\n H 4.973708 -1.243672 -1.995294\n H 4.750788 1.825781 -1.496227\n H 6.282822 0.908705 -1.961734"
  },
  {
    "path": "test/qm7/5777.xyz",
    "content": "17\ncharge = 0\n C 0.457604 -1.059562 0.781595\n N 1.656259 -1.416502 0.071502\n C 2.697166 -0.713201 0.260868\n N 3.890459 -0.941837 -0.333133\n C 4.099975 -1.853645 -1.444870\n C 3.855389 -3.327825 -1.136254\n O 2.513644 -3.705429 -1.211864\n H 0.586938 -0.184055 1.434246\n H 0.121510 -1.898639 1.398177\n H -0.347927 -0.840865 0.074457\n H 2.708269 0.139954 0.951701\n H 4.601776 -0.255266 -0.163835\n H 5.139979 -1.723771 -1.752779\n H 3.460332 -1.572119 -2.290951\n H 4.298589 -3.556585 -0.153663\n H 4.397622 -3.918822 -1.882022\n H 2.002717 -2.998341 -0.759974"
  },
  {
    "path": "test/qm7/5778.xyz",
    "content": "15\ncharge = 0\n C 1.283699 0.429038 0.504744\n N 2.633022 0.917655 0.401706\n C 2.977689 1.430548 -0.714840\n N 2.236753 1.581479 -1.836031\n C 4.388121 1.955551 -0.862458\n C 5.296415 1.839477 0.317665\n O 4.726249 2.443718 -1.916541\n H 1.112588 0.017525 1.499546\n H 1.075121 -0.366884 -0.226305\n H 0.541834 1.225360 0.340626\n H 1.283144 1.281013 -1.889245\n H 2.680261 2.012500 -2.629505\n H 4.863352 2.359746 1.174020\n H 6.269398 2.255384 0.063821\n H 5.387385 0.793599 0.616707"
  },
  {
    "path": "test/qm7/5779.xyz",
    "content": "15\ncharge = 0\n C 0.653913 -0.097058 -0.319426\n N 2.091128 -0.160432 -0.237286\n C 2.726149 0.942608 -0.219056\n N 2.193168 2.199880 -0.312612\n C 4.230017 0.869415 -0.190343\n C 4.982209 1.850656 0.657926\n O 4.562637 2.900259 1.072306\n H 0.243376 -1.106821 -0.294949\n H 0.310098 0.378467 -1.249417\n H 0.205469 0.457725 0.519613\n H 1.200392 2.283096 -0.171060\n H 2.751443 2.939410 0.090088\n H 4.619848 1.016782 -1.209762\n H 4.515690 -0.146940 0.087391\n H 6.029362 1.552053 0.873885"
  },
  {
    "path": "test/qm7/5780.xyz",
    "content": "15\ncharge = 0\n C 0.999495 -0.128461 -0.284681\n N 2.437861 0.019972 -0.232299\n C 3.067354 -0.701553 0.584142\n N 4.442306 -0.652561 0.727896\n C 5.249885 0.249477 -0.068466\n C 5.061964 -1.466408 1.635705\n O 6.251498 -1.487914 1.824002\n H 0.593053 0.553191 -1.031795\n H 0.527509 0.110428 0.675099\n H 0.702074 -1.145208 -0.565396\n H 2.599276 -1.432696 1.255672\n H 4.581970 0.804488 -0.721571\n H 5.972456 -0.319106 -0.655128\n H 5.798991 0.929772 0.583638\n H 4.351708 -2.110433 2.185091"
  },
  {
    "path": "test/qm7/5781.xyz",
    "content": "15\ncharge = 0\n C 0.755710 0.196396 -0.242382\n N 2.163237 0.262832 0.045664\n C 2.722586 1.388607 -0.033536\n N 4.072308 1.519271 0.230879\n C 4.749403 2.713215 0.165923\n C 6.217153 2.635477 0.492475\n O 4.204584 3.751543 -0.132386\n H 0.224101 -0.203909 0.625590\n H 0.584450 -0.502216 -1.066266\n H 0.311810 1.166074 -0.507898\n H 2.238551 2.330949 -0.302643\n H 4.558389 0.673712 0.483671\n H 6.560770 1.631079 0.741701\n H 6.420423 3.303590 1.330763\n H 6.781725 3.006579 -0.364244"
  },
  {
    "path": "test/qm7/5782.xyz",
    "content": "15\ncharge = 0\n C 0.510093 1.793116 -0.356798\n N 1.906544 2.103751 -0.221024\n C 2.708074 1.137489 -0.053240\n N 4.043364 1.313750 0.112937\n C 4.646377 2.596073 -0.015098\n C 6.135915 2.486228 -0.066821\n O 6.732192 1.443086 -0.039532\n H 0.131449 2.175218 -1.309913\n H -0.064168 2.290235 0.431437\n H 0.290330 0.714984 -0.309647\n H 2.393369 0.085788 -0.012618\n H 4.667053 0.524234 0.085983\n H 4.379007 3.268371 0.813737\n H 4.306770 3.124524 -0.919600\n H 6.673551 3.453044 -0.136203"
  },
  {
    "path": "test/qm7/5783.xyz",
    "content": "15\ncharge = 0\n C 1.016581 -0.208107 -0.076104\n N 2.398264 0.133272 0.186077\n C 2.820838 0.208527 1.504477\n N 2.136215 0.011761 2.550018\n C 3.238902 0.370029 -0.896830\n C 4.675231 0.724792 -0.612069\n O 2.825344 0.292521 -2.030813\n H 0.781322 -1.194934 0.330803\n H 0.874279 -0.218523 -1.152796\n H 0.347184 0.531009 0.371525\n H 3.868869 0.469433 1.618704\n H 1.168056 -0.226850 2.344164\n H 5.187918 -0.070004 -0.066341\n H 4.756721 1.642975 -0.026665\n H 5.163286 0.869898 -1.572550"
  },
  {
    "path": "test/qm7/5784.xyz",
    "content": "17\ncharge = 0\n C 0.907785 -0.209865 -0.107777\n N 2.317840 -0.505036 -0.195309\n C 3.038628 -0.539226 1.048764\n N 2.899657 0.075025 -1.263372\n C 4.140262 0.350452 -1.307503\n C 4.682891 0.920431 -2.580959\n O 3.694698 1.114157 -3.547442\n H 0.708982 0.800041 0.281441\n H 0.423471 -0.937534 0.545682\n H 0.475490 -0.287004 -1.104357\n H 2.404128 -0.994993 1.807976\n H 3.333472 0.466649 1.389997\n H 3.941672 -1.147934 0.954453\n H 4.839017 0.179933 -0.488262\n H 5.465305 0.246678 -2.965159\n H 5.182388 1.875345 -2.358448\n H 2.879024 0.772482 -3.151827"
  },
  {
    "path": "test/qm7/5785.xyz",
    "content": "15\ncharge = 0\n C 0.964258 0.182862 0.477882\n N 2.336762 0.581375 0.297412\n C 3.025481 1.282552 1.348325\n N 2.904280 0.281983 -0.834338\n C 4.133858 0.600770 -1.083049\n C 4.658392 0.214236 -2.379348\n O 5.786268 0.442461 -2.753742\n H 0.860116 -0.498560 1.328735\n H 0.644005 -0.326393 -0.427996\n H 0.320330 1.052120 0.647825\n H 2.346217 1.415126 2.188271\n H 3.363731 2.268155 1.008356\n H 3.902454 0.719812 1.688402\n H 4.792108 1.131025 -0.397164\n H 3.926230 -0.321306 -3.018682"
  },
  {
    "path": "test/qm7/5786.xyz",
    "content": "17\ncharge = 0\n C 1.581736 0.423914 0.960754\n N 1.864130 -0.460005 -0.151970\n C 3.069757 -1.240275 0.039943\n N 0.769250 -1.240764 -0.510255\n C 0.217797 -2.228099 0.386642\n C 0.239860 -1.032810 -1.744736\n O -0.708120 -1.626459 -2.204510\n H 2.415453 1.119665 1.071975\n H 1.450813 -0.102232 1.919398\n H 0.679933 0.998494 0.747295\n H 3.913120 -0.555650 0.147367\n H 3.241807 -1.863439 -0.838145\n H 3.041037 -1.883376 0.933546\n H -0.146065 -1.770332 1.310395\n H 0.954410 -2.996050 0.637300\n H -0.618839 -2.694684 -0.131197\n H 0.795802 -0.242198 -2.277391"
  },
  {
    "path": "test/qm7/5787.xyz",
    "content": "17\ncharge = 0\n C 1.158266 0.148101 0.570909\n N 2.494790 -0.249180 0.175174\n C 2.862255 -1.551963 0.693344\n N 2.649887 -0.192399 -1.196761\n C 3.524578 0.638506 -1.834042\n C 4.356224 1.533980 -0.957451\n O 3.601462 0.630554 -3.045313\n H 1.094076 0.161598 1.660511\n H 0.382717 -0.536490 0.188013\n H 0.951244 1.150705 0.196229\n H 2.797392 -1.537942 1.782923\n H 3.889144 -1.780374 0.407415\n H 2.206751 -2.356315 0.318981\n H 2.089566 -0.795214 -1.792730\n H 3.723537 2.180392 -0.346781\n H 4.993266 2.135520 -1.601648\n H 4.967645 0.947142 -0.269662"
  },
  {
    "path": "test/qm7/5788.xyz",
    "content": "17\ncharge = 0\n C 0.901430 -1.294708 0.127404\n N 2.304323 -1.014261 0.234690\n C 2.811381 -0.229930 1.229232\n N 2.145301 0.438543 2.092087\n C 4.316396 -0.144590 1.257503\n C 5.027820 -1.471207 1.430367\n O 4.911114 -2.223508 0.227648\n H 0.735109 -1.960703 -0.718855\n H 0.329302 -0.378839 -0.052964\n H 0.495749 -1.773838 1.028459\n H 2.957713 -1.638855 -0.210955\n H 1.142351 0.306566 1.974612\n H 4.575374 0.511625 2.088093\n H 4.675842 0.321533 0.333628\n H 4.593365 -2.021468 2.274782\n H 6.085084 -1.284299 1.654378\n H 5.287658 -3.094689 0.369499"
  },
  {
    "path": "test/qm7/5789.xyz",
    "content": "17\ncharge = 0\n C 0.970281 1.042404 -0.292285\n N 2.262545 0.423031 -0.189441\n C 3.173175 0.457818 -1.192679\n N 3.072178 1.072919 -2.306234\n C 4.465909 -0.307731 -0.951613\n C 5.263407 0.282823 0.203363\n O 5.229292 -0.307469 -2.118299\n H 0.417494 0.872529 0.630703\n H 0.382932 0.635780 -1.124242\n H 1.062533 2.123861 -0.433425\n H 2.428242 -0.210848 0.571129\n H 2.193619 1.564883 -2.429615\n H 4.190621 -1.345411 -0.700582\n H 4.722779 0.227790 1.151941\n H 6.199203 -0.267965 0.308582\n H 5.500295 1.327957 -0.006154\n H 4.727297 0.260232 -2.734938"
  },
  {
    "path": "test/qm7/5790.xyz",
    "content": "15\ncharge = 0\n C 3.002869 1.210252 0.712287\n N 2.348545 0.506120 -0.359883\n C 3.039937 -0.158195 -1.326423\n N 2.211187 -0.798245 -2.222094\n C 4.407296 -0.199234 -1.370816\n C 5.160232 -0.682736 -2.486701\n O 6.370875 -0.778978 -2.533995\n H 2.248115 1.736152 1.296574\n H 3.694150 1.950166 0.305493\n H 3.563065 0.546059 1.381194\n H 1.441802 0.120324 -0.152232\n H 1.415081 -0.259285 -2.527400\n H 2.678027 -1.275008 -2.974908\n H 4.976550 0.160266 -0.524236\n H 4.567537 -0.971150 -3.388660"
  },
  {
    "path": "test/qm7/5791.xyz",
    "content": "17\ncharge = 0\n C 0.799179 0.566093 -0.293959\n N 2.225120 0.435599 -0.342711\n C 2.859674 -0.309339 -1.277777\n N 2.344991 -0.990001 -2.227066\n C 4.367469 -0.323015 -1.163547\n O 4.801568 0.465371 -0.085147\n C 6.196561 0.472054 0.049046\n H 0.527375 1.212004 0.539937\n H 0.308297 -0.403128 -0.147826\n H 0.401368 1.011522 -1.213226\n H 2.803618 0.905559 0.331371\n H 1.330166 -0.929247 -2.234035\n H 4.785258 0.044145 -2.110125\n H 4.691582 -1.364960 -1.041959\n H 6.443004 1.102734 0.903246\n H 6.682828 0.878818 -0.847662\n H 6.586243 -0.539119 0.227050"
  },
  {
    "path": "test/qm7/5792.xyz",
    "content": "15\ncharge = 0\n C 1.139556 0.113666 0.224393\n N 2.568652 0.118292 0.070006\n C 3.064761 -0.106249 -1.080899\n N 2.266131 -0.279571 -2.212317\n O 2.836110 -0.996491 -3.271845\n C 4.522655 -0.097960 -1.297000\n C 5.387607 0.077993 -0.306249\n H 0.887246 0.276358 1.272586\n H 0.678373 -0.843508 -0.072481\n H 0.653719 0.905225 -0.363652\n H 1.365097 -0.690080 -2.003090\n H 2.812407 -0.379854 -4.010536\n H 4.867394 -0.255752 -2.310710\n H 5.037819 0.221672 0.709630\n H 6.454894 0.081040 -0.491247"
  },
  {
    "path": "test/qm7/5793.xyz",
    "content": "13\ncharge = 0\n C 1.096219 0.036628 -0.058233\n N 2.535276 -0.000439 -0.098780\n C 3.141985 -0.636231 0.820984\n N 2.512622 -1.232075 1.913074\n O 3.209769 -2.281212 2.513577\n C 4.576412 -0.679598 0.829749\n C 5.776066 -0.698564 0.826765\n H 0.725237 0.566991 -0.934877\n H 0.723163 0.556092 0.834972\n H 0.644259 -0.968355 -0.067971\n H 1.572009 -1.546712 1.713891\n H 3.479394 -1.929603 3.368168\n H 6.840389 -0.712221 0.808481"
  },
  {
    "path": "test/qm7/5794.xyz",
    "content": "15\ncharge = 0\n C 0.932889 0.364936 -0.242640\n N 2.367217 0.297657 -0.220917\n C 3.016635 0.572272 -1.278016\n N 4.369141 0.506986 -1.249282\n O 4.911901 0.140875 -0.046619\n C 5.230023 0.766108 -2.283038\n C 6.557547 0.692977 -2.221913\n H 0.579883 1.082857 0.503592\n H 0.507946 -0.606942 0.025126\n H 0.526060 0.659030 -1.220044\n H 2.592989 0.865374 -2.241845\n H 4.092424 0.022584 0.488574\n H 4.704441 1.046897 -3.189142\n H 7.069791 0.411897 -1.312915\n H 7.140913 0.919903 -3.102212"
  },
  {
    "path": "test/qm7/5795.xyz",
    "content": "16\ncharge = 0\n C 0.895029 -0.074084 -0.078525\n N 2.299145 0.232377 -0.214131\n C 2.755675 0.814372 -1.352992\n O 2.065713 1.201689 -2.268922\n C 3.197700 -0.316690 0.746289\n C 4.343506 0.500460 1.253476\n C 3.179415 0.211151 2.148547\n H 0.358284 0.429420 -0.880452\n H 0.522349 0.269050 0.889153\n H 0.718922 -1.152507 -0.154717\n H 3.855103 0.911966 -1.352788\n H 3.373892 -1.386188 0.644685\n H 4.441398 1.512832 0.884204\n H 5.281939 -0.008094 1.432616\n H 2.504158 1.031827 2.356489\n H 3.302873 -0.495860 2.958658"
  },
  {
    "path": "test/qm7/5796.xyz",
    "content": "16\ncharge = 0\n C 1.247226 0.069777 -0.360438\n N 2.679202 0.170428 -0.233918\n C 3.251882 0.674080 0.884318\n O 2.587505 1.066205 1.827717\n C 4.740350 0.714649 0.877859\n C 5.393822 1.860000 1.604733\n C 5.433441 0.499815 2.197087\n H 1.005740 -0.356106 -1.333770\n H 0.777250 1.052176 -0.275142\n H 0.828256 -0.568035 0.421346\n H 3.265769 -0.145043 -0.984275\n H 5.238553 0.341906 -0.010414\n H 4.716386 2.575018 2.053775\n H 6.298163 2.269106 1.172698\n H 4.783310 0.308896 3.041297\n H 6.366244 -0.049374 2.182727"
  },
  {
    "path": "test/qm7/5799.xyz",
    "content": "16\ncharge = 0\n C 3.366776 -1.072814 0.732730\n N 2.534790 -0.134292 0.012800\n C 1.187664 -0.376970 -0.022936\n O 0.644757 -1.320274 0.503200\n C 3.128835 0.969564 -0.610857\n C 2.238312 1.922519 -1.348317\n C 4.448246 1.176625 -0.556502\n H 2.717880 -1.845805 1.136489\n H 3.892028 -0.570339 1.548362\n H 4.102756 -1.523287 0.062623\n H 0.624406 0.376651 -0.587720\n H 1.493933 2.381627 -0.692118\n H 1.703222 1.435166 -2.167857\n H 2.848582 2.718099 -1.772008\n H 5.132438 0.520612 -0.038798\n H 4.869575 2.040619 -1.050770"
  },
  {
    "path": "test/qm7/5800.xyz",
    "content": "16\ncharge = 0\n C 1.315654 0.403750 -0.367203\n N 2.735609 0.262381 -0.174360\n C 3.236227 -0.471857 0.850480\n O 2.508464 -1.039263 1.646555\n C 4.718052 -0.519207 0.911800\n C 5.336027 -1.204361 1.867752\n C 6.806051 -1.326050 2.032984\n H 1.134841 1.028730 -1.241136\n H 0.846722 0.865347 0.505100\n H 0.843175 -0.569498 -0.520253\n H 3.368760 0.714174 -0.808329\n H 5.288294 0.018927 0.157487\n H 4.699669 -1.716979 2.586628\n H 7.353547 -0.777635 1.264524\n H 7.112471 -2.376393 1.994930\n H 7.115858 -0.951765 3.014049"
  },
  {
    "path": "test/qm7/5801.xyz",
    "content": "18\ncharge = 0\n C 1.384925 0.132994 0.155057\n N 2.797338 -0.109533 -0.002659\n C 3.525860 -0.687218 0.980016\n O 3.024271 -1.025824 2.035984\n C 5.004894 -0.886040 0.685702\n C 5.828779 -0.098477 1.697711\n C 5.333341 -2.373288 0.741989\n H 1.002863 0.611842 -0.745911\n H 1.194385 0.782117 1.012647\n H 0.843548 -0.801484 0.319647\n H 3.252484 0.152247 -0.857611\n H 5.224960 -0.510848 -0.321184\n H 5.587660 -0.430229 2.709358\n H 5.626442 0.973514 1.635717\n H 6.896369 -0.254169 1.525397\n H 5.077087 -2.771736 1.725447\n H 6.399472 -2.536113 0.567182\n H 4.774912 -2.938376 -0.008190"
  },
  {
    "path": "test/qm7/5802.xyz",
    "content": "16\ncharge = 0\n C 1.734169 -2.289048 -1.751942\n N 3.138398 -2.213985 -1.446663\n C 3.752351 -1.052071 -1.115669\n O 3.167848 0.013211 -1.033508\n C 5.226455 -1.147808 -0.847147\n C 5.733531 -0.207235 0.194157\n C 6.010855 -1.954063 -1.557972\n H 1.566479 -2.680856 -2.758929\n H 1.330307 -1.279510 -1.693524\n H 1.204408 -2.922592 -1.035339\n H 3.677675 -3.059369 -1.390793\n H 5.286216 -0.425283 1.168388\n H 5.440889 0.813848 -0.059170\n H 6.818517 -0.264667 0.283805\n H 5.624514 -2.581053 -2.353848\n H 7.082097 -1.983040 -1.391047"
  },
  {
    "path": "test/qm7/5803.xyz",
    "content": "14\ncharge = 0\n C 2.866708 -0.511614 1.205988\n N 2.327751 -0.073939 -0.053197\n C 3.013427 0.336680 -1.148905\n O 2.458819 0.687542 -2.172899\n C 4.462217 0.336081 -1.035100\n C 5.665298 0.369653 -1.037766\n C 7.111859 0.418510 -1.060287\n H 2.525217 0.125232 2.027146\n H 3.953728 -0.459009 1.162100\n H 2.581506 -1.545053 1.423495\n H 1.327853 -0.057798 -0.178535\n H 7.541688 -0.086730 -0.192357\n H 7.458650 1.454931 -1.057750\n H 7.498069 -0.061376 -1.962824"
  },
  {
    "path": "test/qm7/5804.xyz",
    "content": "16\ncharge = 0\n C 1.214395 1.064461 0.132460\n N 2.574729 0.620981 0.295625\n C 3.145212 -0.299733 -0.517541\n O 2.565514 -0.816096 -1.452079\n C 4.589652 -0.644756 -0.192250\n C 4.768185 -2.118709 -0.025328\n C 5.373056 -2.690222 1.005484\n H 1.165738 2.146680 -0.013006\n H 0.600790 0.796215 0.996752\n H 0.813026 0.569562 -0.750490\n H 3.115480 0.978575 1.062385\n H 4.955066 -0.110667 0.688966\n H 5.175073 -0.302166 -1.054081\n H 4.351757 -2.725919 -0.824081\n H 5.791931 -2.105176 1.818917\n H 5.475495 -3.766929 1.072247"
  },
  {
    "path": "test/qm7/5805.xyz",
    "content": "14\ncharge = 0\n C 1.226675 -0.501807 -0.031009\n N 2.536373 0.034300 0.230639\n C 3.166316 0.859505 -0.625353\n O 2.710713 1.233641 -1.686504\n C 4.555128 1.337653 -0.191728\n C 5.043884 0.856311 1.085089\n C 5.422384 0.441325 2.146949\n H 1.248348 -1.593861 -0.072177\n H 0.897123 -0.117972 -0.995255\n H 0.513017 -0.192416 0.736931\n H 3.017039 -0.205911 1.082756\n H 4.518196 2.430795 -0.197952\n H 5.241335 1.052537 -0.994347\n H 5.776378 0.084710 3.085551"
  },
  {
    "path": "test/qm7/5806.xyz",
    "content": "15\ncharge = 0\n C 1.179613 0.177701 0.210359\n N 2.581026 0.073805 -0.137623\n C 2.968748 0.525924 -1.377427\n O 2.219803 1.001608 -2.193979\n C 3.477575 -0.476874 0.790734\n C 4.923202 -0.572457 0.404146\n N 3.134894 -0.898113 1.937650\n H 0.665646 0.625932 -0.636397\n H 1.044636 0.811168 1.090362\n H 0.755054 -0.809471 0.408233\n H 4.043733 0.411807 -1.565670\n H 5.356447 0.409029 0.197375\n H 5.069286 -1.199100 -0.478889\n H 5.448467 -1.019577 1.244311\n H 2.139081 -0.794271 2.113505"
  },
  {
    "path": "test/qm7/5807.xyz",
    "content": "17\ncharge = 0\n C 0.941430 -1.271299 0.600343\n N 2.327502 -1.001151 0.321189\n C 3.283306 -1.964145 0.346704\n O 3.033971 -3.134690 0.562410\n C 4.695657 -1.470205 0.112692\n C 5.540192 -2.486131 -0.632961\n N 6.927366 -2.050214 -0.677689\n H 0.302827 -0.964762 -0.232163\n H 0.607323 -0.759689 1.507482\n H 0.840805 -2.345735 0.745879\n H 2.614449 -0.054266 0.148567\n H 5.153967 -1.289434 1.091102\n H 4.689400 -0.510275 -0.416050\n H 5.095514 -2.667307 -1.623485\n H 5.486179 -3.432090 -0.091657\n H 7.032106 -1.244850 -1.283350\n H 7.514817 -2.780047 -1.060013"
  },
  {
    "path": "test/qm7/5808.xyz",
    "content": "15\ncharge = 0\n C 1.075336 0.232168 0.024867\n N 2.507164 0.128954 -0.069651\n C 3.103223 -0.998653 -0.544752\n O 2.432782 -1.957402 -0.904985\n C 4.568023 -0.960298 -0.583741\n C 5.227085 -2.037925 -1.041080\n N 6.563796 -2.195751 -1.153998\n H 0.815251 1.211135 0.427464\n H 0.666267 -0.541041 0.680168\n H 0.605658 0.115346 -0.955112\n H 3.078560 0.901067 0.219168\n H 5.096486 -0.073237 -0.247026\n H 4.625863 -2.885270 -1.359124\n H 7.200726 -1.468793 -0.886049\n H 6.950089 -3.046990 -1.510848"
  },
  {
    "path": "test/qm7/5810.xyz",
    "content": "13\ncharge = 0\n C 1.624058 -0.160098 -0.775771\n N 2.822263 0.240151 -0.081079\n C 3.195976 -0.313903 1.085324\n O 2.590368 -1.185362 1.669948\n C 4.496450 0.218097 1.703326\n C 5.170331 1.258968 0.953612\n N 5.658152 2.081453 0.314308\n H 1.860529 -0.552765 -1.767372\n H 0.935510 0.681219 -0.882987\n H 1.142744 -0.940874 -0.189632\n H 3.402493 0.960285 -0.480192\n H 5.164160 -0.637095 1.831863\n H 4.250957 0.582224 2.703762"
  },
  {
    "path": "test/qm7/5811.xyz",
    "content": "14\ncharge = 0\n C 0.996982 0.109254 0.010127\n N 2.430798 0.116675 -0.226710\n C 2.993462 1.173572 -0.909004\n O 2.375652 2.115100 -1.332763\n C 3.163461 -0.965054 0.259310\n C 4.652067 -0.992839 0.032916\n O 2.591844 -1.851012 0.846843\n H 0.586599 1.014522 -0.429276\n H 0.795517 0.080346 1.080739\n H 0.547793 -0.772820 -0.445736\n H 4.081508 1.082611 -1.032468\n H 5.148184 -0.137722 0.496822\n H 4.900004 -0.991453 -1.030616\n H 5.025330 -1.908980 0.484315"
  },
  {
    "path": "test/qm7/5812.xyz",
    "content": "16\ncharge = 0\n C 1.520385 1.326982 -0.024095\n N 2.915761 1.006751 0.146783\n C 3.334607 -0.274401 0.264686\n O 2.556676 -1.210139 0.231865\n C 4.828010 -0.448003 0.437904\n C 5.223712 -1.899519 0.562368\n O 6.630140 -1.936373 0.718287\n H 1.410614 2.408435 -0.096770\n H 0.929264 0.965196 0.820222\n H 1.121152 0.867006 -0.930859\n H 3.592370 1.747542 0.179312\n H 5.160836 0.097341 1.327368\n H 5.351378 -0.000007 -0.413405\n H 4.903803 -2.447177 -0.331221\n H 4.712018 -2.349255 1.420641\n H 6.900484 -2.852681 0.804113"
  },
  {
    "path": "test/qm7/5813.xyz",
    "content": "16\ncharge = 0\n C 2.208927 1.324087 -0.287342\n N 3.221820 0.533942 0.358782\n C 2.959826 -0.649931 0.939753\n O 1.865897 -1.183386 0.970778\n C 4.159055 -1.334420 1.587081\n C 4.416030 -2.670851 0.919313\n O 5.286693 -0.476129 1.527375\n H 2.438528 1.474926 -1.345655\n H 2.104750 2.301503 0.191299\n H 1.264801 0.787523 -0.204268\n H 4.171614 0.862673 0.418033\n H 3.868921 -1.499158 2.633252\n H 4.719271 -2.525893 -0.120452\n H 5.205841 -3.217918 1.442584\n H 3.507860 -3.273436 0.939759\n H 6.073876 -0.990831 1.717898"
  },
  {
    "path": "test/qm7/5814.xyz",
    "content": "14\ncharge = 0\n C 0.746923 -0.132754 -0.115343\n N 2.177542 -0.192958 -0.240292\n C 3.017886 0.349021 0.651283\n O 2.709621 0.950173 1.662449\n C 4.496053 0.133553 0.267755\n C 5.495913 0.707250 1.212005\n O 4.775563 -0.467218 -0.740624\n H 0.314512 -1.134655 -0.052845\n H 0.299041 0.389812 -0.964473\n H 0.512609 0.411458 0.798658\n H 2.615535 -0.656542 -1.022371\n H 5.341121 0.287368 2.208990\n H 5.327791 1.782146 1.314833\n H 6.503881 0.503946 0.857074"
  },
  {
    "path": "test/qm7/5815.xyz",
    "content": "14\ncharge = 0\n C 2.933767 -1.698333 0.077797\n N 3.915308 -0.643245 0.088724\n C 3.603395 0.638118 0.386292\n O 2.482943 1.015599 0.666622\n C 4.762013 1.615419 0.329614\n C 4.470939 2.721868 -0.654622\n O 5.275042 3.133975 -1.442637\n H 3.201699 -2.492356 0.778960\n H 2.825950 -2.129091 -0.920930\n H 1.981677 -1.264770 0.379059\n H 4.866829 -0.859516 -0.149567\n H 5.726582 1.165699 0.090469\n H 4.821552 2.077869 1.321557\n H 3.445295 3.134365 -0.593236"
  },
  {
    "path": "test/qm7/5816.xyz",
    "content": "17\ncharge = 0\n C 0.775315 0.335828 -1.314203\n N 1.727619 -0.350226 -2.145388\n C 2.874392 -0.851506 -1.610145\n O 3.725431 -1.487148 -2.459408\n C 3.416686 -1.610980 -3.827557\n N 3.133523 -0.729606 -0.377388\n C 4.366785 -1.285027 0.120798\n H -0.063700 0.654364 -1.933493\n H 1.225424 1.211811 -0.840196\n H 0.407245 -0.315242 -0.517171\n H 1.537685 -0.454916 -3.120972\n H 4.247496 -2.151511 -4.278603\n H 3.332434 -0.634327 -4.317347\n H 2.499568 -2.188709 -3.988711\n H 4.432657 -1.093488 1.193046\n H 5.251344 -0.842195 -0.354268\n H 4.432795 -2.369832 -0.031094"
  },
  {
    "path": "test/qm7/5817.xyz",
    "content": "16\ncharge = 0\n C 0.481796 -0.246372 0.782133\n N 1.861917 -0.291488 0.372592\n C 2.401221 0.679822 -0.381466\n O 1.792076 1.656437 -0.775320\n C 3.864068 0.496703 -0.734329\n O 4.387131 -0.684641 -0.189160\n C 5.740801 -0.876052 -0.505059\n H 0.260377 -1.127911 1.382330\n H -0.183287 -0.228866 -0.084438\n H 0.278467 0.648639 1.374741\n H 2.459344 -1.054379 0.641790\n H 4.403851 1.380183 -0.366011\n H 3.940220 0.498968 -1.830587\n H 6.361090 -0.057140 -0.117616\n H 5.891879 -0.944659 -1.590397\n H 6.057659 -1.810755 -0.042705"
  },
  {
    "path": "test/qm7/5818.xyz",
    "content": "15\ncharge = 0\n C 0.202188 -1.011856 0.526915\n N 1.551600 -1.429126 0.805693\n C 1.824192 -2.196943 1.892493\n O 0.998137 -2.800119 2.540030\n N 2.541914 -0.532207 0.337620\n C 3.768557 -1.190599 -0.107389\n C 2.803621 -0.683396 -1.095749\n H -0.465982 -1.696880 1.044660\n H 0.005227 -1.045649 -0.546662\n H 0.033948 0.007934 0.886671\n H 2.904546 -2.235000 2.113233\n H 3.827389 -2.267356 0.003708\n H 4.676240 -0.645767 0.120458\n H 2.217855 -1.426143 -1.626109\n H 2.976976 0.248208 -1.619463"
  },
  {
    "path": "test/qm7/5819.xyz",
    "content": "15\ncharge = 0\n C 1.102995 -0.792127 -1.358423\n N 2.212150 -1.015213 -0.468296\n C 2.774293 -0.013264 0.228138\n O 2.408826 1.142262 0.170946\n N 3.852713 -0.504072 1.035288\n C 4.924021 0.476674 1.237030\n C 3.980679 0.191533 2.321301\n H 0.813455 -1.741033 -1.808253\n H 1.371532 -0.090749 -2.152019\n H 0.246326 -0.378162 -0.821318\n H 2.603503 -1.931376 -0.342494\n H 4.804788 1.427257 0.728739\n H 5.919740 0.049231 1.245466\n H 3.237934 0.953740 2.530479\n H 4.264733 -0.450590 3.146696"
  },
  {
    "path": "test/qm7/5820.xyz",
    "content": "17\ncharge = 0\n C 1.063805 1.982519 1.290490\n N 2.503754 1.992910 1.345242\n C 3.209051 1.039767 0.671408\n O 2.626672 0.181599 0.025297\n N 4.581094 1.086924 0.750963\n C 5.340604 0.087234 0.045950\n C 5.367513 2.044813 1.476233\n H 0.687612 2.814244 1.886793\n H 0.657522 1.049863 1.688230\n H 0.704114 2.091420 0.264879\n H 2.956438 2.704690 1.880962\n H 4.649144 -0.579036 -0.463210\n H 5.957858 -0.494386 0.740861\n H 6.004847 0.551982 -0.692276\n H 4.762656 2.784054 1.995468\n H 6.037144 2.590024 0.799917\n H 5.989563 1.546569 2.229801"
  },
  {
    "path": "test/qm7/5821.xyz",
    "content": "15\ncharge = 0\n C 1.034284 0.505577 -0.889326\n N 2.296015 -0.033843 -0.448367\n C 3.200056 0.763955 0.181013\n O 2.997011 1.941110 0.398364\n N 4.368772 0.123996 0.551939\n C 5.394265 0.782623 1.200237\n C 6.539620 0.224448 1.581901\n H 0.461430 -0.289946 -1.364921\n H 1.180173 1.314598 -1.608516\n H 0.459013 0.901992 -0.049713\n H 2.496460 -1.002713 -0.612145\n H 4.487928 -0.853881 0.348167\n H 5.167905 1.828034 1.372316\n H 6.763997 -0.822638 1.408466\n H 7.287561 0.819698 2.085184"
  },
  {
    "path": "test/qm7/5822.xyz",
    "content": "13\ncharge = 0\n C 0.781677 0.791658 -2.063073\n N 1.905253 1.089506 -2.554072\n N 2.910009 1.197458 -1.555295\n C 4.214403 0.907748 -2.116923\n C 3.816309 2.315947 -1.891941\n C 4.340085 3.058504 -0.724550\n O 4.719794 4.196244 -0.771448\n H -0.053654 0.684691 -2.748892\n H 0.630340 0.641232 -0.993134\n H 4.240837 0.581380 -3.150382\n H 4.899882 0.417129 -1.435263\n H 3.565461 2.902842 -2.768122\n H 4.367694 2.469771 0.217193"
  },
  {
    "path": "test/qm7/5823.xyz",
    "content": "13\ncharge = 0\n C 2.267742 -0.817538 0.690983\n N 2.665088 -0.002750 -0.203331\n N 3.043709 -0.495557 -1.392642\n C 3.527812 0.250552 -2.545892\n C 3.660390 -1.102360 -3.273998\n C 3.138554 -1.740514 -1.985513\n O 2.892398 -2.845230 -1.589626\n H 1.972185 -0.380899 1.638624\n H 2.216511 -1.894666 0.550292\n H 4.465264 0.777611 -2.358895\n H 2.787028 0.936885 -2.960324\n H 4.675773 -1.401712 -3.531594\n H 3.002436 -1.243222 -4.130873"
  },
  {
    "path": "test/qm7/5824.xyz",
    "content": "15\ncharge = 0\n C 2.846063 0.473958 -0.724812\n N 2.586067 0.322876 0.700633\n N 3.074924 -0.854962 1.216142\n C 4.127333 -1.082383 2.199734\n C 3.745290 -2.576089 2.138028\n C 2.648151 -2.153192 1.151190\n O 1.743255 -2.679144 0.562922\n H 2.386243 1.406523 -1.057067\n H 2.455115 -0.353310 -1.327546\n H 3.922456 0.552910 -0.886314\n H 1.590949 0.367460 0.889070\n H 3.941283 -0.596532 3.160788\n H 5.129737 -0.832438 1.844623\n H 3.361809 -3.000173 3.065188\n H 4.495716 -3.237414 1.706731"
  },
  {
    "path": "test/qm7/5825.xyz",
    "content": "13\ncharge = 0\n C 2.330877 -0.928750 0.694095\n N 2.464873 -0.065454 -0.230341\n N 2.542300 -0.477603 -1.501141\n C 3.284844 0.329278 -2.472020\n C 3.745043 -0.986160 -3.091360\n O 4.341315 -1.289784 -4.073617\n C 3.123496 -1.759847 -1.931816\n H 2.238112 -0.562858 1.709300\n H 2.281876 -2.004930 0.515584\n H 4.112249 0.901199 -2.034120\n H 2.676087 0.982401 -3.101746\n H 3.881841 -2.145732 -1.233709\n H 2.417088 -2.554961 -2.181610"
  },
  {
    "path": "test/qm7/5826.xyz",
    "content": "15\ncharge = 0\n C 1.416627 -1.382837 2.367212\n N 2.601123 -1.694457 2.036428\n N 3.559239 -0.747810 2.049374\n C 4.681251 -1.023213 1.189089\n C 5.901507 -0.144973 1.472618\n O 6.671528 -1.265677 1.915291\n C 5.579081 -2.165686 1.666337\n H 0.674110 -2.170640 2.401488\n H 1.117775 -0.362889 2.631074\n H 3.221292 0.211171 1.999000\n H 4.393864 -1.085219 0.133515\n H 5.754132 0.594926 2.267331\n H 6.347778 0.338885 0.598085\n H 5.228037 -2.659467 2.575501\n H 5.834267 -2.912206 0.908926"
  },
  {
    "path": "test/qm7/5827.xyz",
    "content": "15\ncharge = 0\n C 2.892126 1.604539 1.907130\n N 3.778269 0.761495 1.567631\n N 3.686745 -0.502797 2.016315\n C 4.361065 -1.498368 1.218749\n C 4.640601 -2.718763 2.046731\n C 3.732808 -3.864168 2.051273\n O 4.949896 -3.896970 1.326893\n H 3.015296 2.629334 1.579423\n H 2.023168 1.346607 2.521633\n H 2.768030 -0.779573 2.353797\n H 5.298727 -1.052114 0.880859\n H 3.795885 -1.794738 0.322868\n H 5.255053 -2.550021 2.929862\n H 2.833053 -3.833403 1.439641\n H 3.689688 -4.516252 2.919894"
  },
  {
    "path": "test/qm7/5828.xyz",
    "content": "13\ncharge = 0\n C 4.748608 -0.789423 -1.283905\n N 5.287831 0.286834 -0.889393\n N 4.453431 1.013995 -0.043499\n C 5.015701 2.067677 0.388797\n C 4.303744 2.955741 1.312899\n C 5.045427 3.672880 2.356445\n O 4.613679 4.340604 1.193816\n H 5.318811 -1.427650 -1.951970\n H 3.744022 -1.083022 -0.974441\n H 6.031569 2.339422 0.088929\n H 3.255900 2.721805 1.478802\n H 6.120020 3.529804 2.443143\n H 4.525147 3.935552 3.274088"
  },
  {
    "path": "test/qm7/5829.xyz",
    "content": "15\ncharge = 0\n C 1.943017 -1.095931 -0.615603\n N 2.775579 -0.301464 0.253660\n N 3.176300 0.872252 -0.263132\n C 4.228944 1.426347 0.185961\n C 4.626487 2.748165 -0.310810\n C 5.403525 3.674149 0.514749\n O 6.025352 2.944450 -0.523543\n H 1.550145 -1.941349 -0.048470\n H 2.472127 -1.475897 -1.499421\n H 1.105306 -0.484997 -0.952247\n H 3.498203 -0.824103 0.741139\n H 4.868976 0.955999 0.943037\n H 3.980935 3.154829 -1.085240\n H 5.684146 3.380941 1.524361\n H 5.308049 4.744509 0.346950"
  },
  {
    "path": "test/qm7/5830.xyz",
    "content": "13\ncharge = 0\n C 3.961230 -0.482803 1.132422\n N 4.670577 -0.038692 0.181868\n N 4.005653 -0.098703 -1.042812\n C 4.693989 0.407597 -1.982746\n C 4.151126 0.476829 -3.368008\n C 3.613182 1.862553 -3.662929\n O 4.010635 2.567198 -4.545090\n H 4.390183 -0.480245 2.129809\n H 2.948996 -0.859553 0.975509\n H 5.681985 0.828624 -1.778882\n H 3.315014 -0.224910 -3.449638\n H 4.917256 0.240904 -4.108666\n H 2.797265 2.190590 -2.985328"
  },
  {
    "path": "test/qm7/5831.xyz",
    "content": "13\ncharge = 0\n C 1.411938 0.821505 -0.239724\n N 2.661504 0.624211 -0.135075\n N 3.228347 0.779382 1.069830\n C 4.556192 0.580876 1.233671\n C 5.233697 0.706548 2.391008\n C 6.657000 0.460696 2.410065\n O 7.367502 0.542150 3.386267\n H 0.964873 0.693501 -1.217048\n H 0.775444 1.111109 0.601248\n H 2.655671 1.047636 1.863351\n H 5.061829 0.298035 0.315523\n H 4.751923 0.987922 3.322036\n H 7.085879 0.176430 1.421839"
  },
  {
    "path": "test/qm7/5832.xyz",
    "content": "15\ncharge = 0\n C 1.204859 0.448855 -1.590062\n N 2.401942 0.851326 -1.713424\n N 3.029118 1.391669 -0.651863\n C 4.475628 1.331350 -0.699705\n C 5.018519 2.151389 -1.849833\n C 6.511127 2.191555 -1.910564\n O 7.245522 1.667195 -1.116721\n H 0.703878 0.063484 -2.469598\n H 0.656318 0.485688 -0.643005\n H 2.634055 1.141950 0.250445\n H 4.844242 0.300602 -0.777398\n H 4.848129 1.730944 0.245738\n H 4.657914 3.187087 -1.796124\n H 4.645192 1.771884 -2.808142\n H 6.927848 2.764812 -2.767554"
  },
  {
    "path": "test/qm7/5833.xyz",
    "content": "15\ncharge = 0\n C 0.867995 -0.395421 0.205581\n N 2.305987 -0.388848 0.114801\n N 2.985704 0.615791 -0.461802\n C 2.362393 1.609193 -0.953337\n C 3.041970 -1.446197 0.633302\n C 4.533968 -1.354794 0.494504\n O 2.484638 -2.380598 1.164571\n H 0.513246 0.467760 0.777092\n H 0.580761 -1.312803 0.711972\n H 0.417949 -0.368439 -0.791560\n H 2.968971 2.385881 -1.403984\n H 1.280463 1.729652 -0.951871\n H 4.918448 -0.461593 0.988163\n H 4.825535 -1.283127 -0.553896\n H 4.959163 -2.248578 0.945063"
  },
  {
    "path": "test/qm7/5834.xyz",
    "content": "17\ncharge = 0\n C 5.947754 -0.965431 -0.373659\n N 6.004641 0.157448 0.531084\n N 4.804367 0.740644 0.768850\n C 4.611044 1.355743 1.863288\n C 3.339312 2.087488 2.140038\n C 2.411181 2.197956 0.941702\n O 1.974910 0.948441 0.467428\n H 6.966362 -1.296326 -0.582119\n H 5.494548 -0.641158 -1.311160\n H 5.371653 -1.816321 0.014701\n H 6.542987 -0.025030 1.373855\n H 5.385160 1.365152 2.642676\n H 3.583636 3.094983 2.500801\n H 2.815054 1.590790 2.966993\n H 2.915444 2.766629 0.147658\n H 1.516394 2.756012 1.228195\n H 2.778752 0.489380 0.190989"
  },
  {
    "path": "test/qm7/5835.xyz",
    "content": "17\ncharge = 0\n C 5.237359 -2.270249 1.313821\n N 4.837928 -1.285205 0.338644\n N 4.226258 -0.201862 0.862610\n C 4.167749 0.873972 0.173685\n C 4.787473 1.045535 -1.177668\n C 3.406839 2.017420 0.767540\n O 4.209848 3.174493 0.938211\n H 5.593279 -3.159500 0.790552\n H 4.368620 -2.544934 1.912375\n H 6.025950 -1.918882 1.992545\n H 5.540946 -1.090141 -0.366116\n H 4.338096 0.355822 -1.901375\n H 5.865153 0.840989 -1.164771\n H 4.656703 2.066424 -1.534071\n H 2.958281 1.685556 1.709715\n H 2.601058 2.328441 0.094581\n H 4.907671 2.951721 1.560623"
  },
  {
    "path": "test/qm7/5836.xyz",
    "content": "15\ncharge = 0\n C 3.275622 0.365445 1.775741\n N 4.318582 0.235205 0.795833\n N 4.033737 0.399800 -0.467667\n C 4.966510 0.284045 -1.357999\n C 6.392732 -0.032183 -1.069160\n C 4.511988 0.492587 -2.727716\n O 5.224357 0.429109 -3.704020\n H 3.705269 0.194459 2.762745\n H 2.482365 -0.368022 1.608494\n H 2.836432 1.366384 1.754837\n H 5.261552 0.018368 1.086062\n H 6.499625 -1.003055 -0.570955\n H 6.853401 0.726080 -0.424923\n H 6.946196 -0.066227 -2.007048\n H 3.430252 0.720417 -2.803122"
  },
  {
    "path": "test/qm7/5837.xyz",
    "content": "17\ncharge = 0\n C 2.456898 -0.251792 1.201945\n N 3.344299 -0.521040 0.095696\n N 3.522938 0.527461 -0.740287\n C 4.574464 0.626019 -1.439453\n C 4.699635 1.756316 -2.417555\n C 4.969976 1.244368 -3.824339\n O 3.554406 2.564302 -2.407196\n H 2.291638 -1.181183 1.749188\n H 1.498911 0.091152 0.810105\n H 2.839212 0.507239 1.897408\n H 4.208489 -0.980383 0.367618\n H 5.399759 -0.091743 -1.369733\n H 5.566511 2.363447 -2.105401\n H 4.139922 0.621444 -4.164340\n H 5.892108 0.657782 -3.860509\n H 5.071915 2.089217 -4.507381\n H 2.967919 2.187584 -1.734975"
  },
  {
    "path": "test/qm7/5838.xyz",
    "content": "15\ncharge = 0\n C 1.626455 0.488550 0.368043\n N 2.907176 0.055536 -0.115406\n N 3.403838 -1.081931 0.291950\n C 4.548736 -1.477896 -0.135005\n C 5.113220 -2.751414 0.316143\n C 4.320517 -3.581534 1.289670\n O 6.198067 -3.106897 -0.100256\n H 1.394703 1.451410 -0.087267\n H 1.631518 0.611280 1.454776\n H 0.838539 -0.220634 0.099122\n H 3.426108 0.627512 -0.769604\n H 5.151658 -0.900043 -0.842437\n H 4.127875 -3.018367 2.205302\n H 4.880702 -4.486402 1.517533\n H 3.346097 -3.838869 0.869034"
  },
  {
    "path": "test/qm7/5839.xyz",
    "content": "15\ncharge = 0\n C 3.166160 1.316607 0.360847\n N 4.276390 0.652416 -0.277430\n N 3.967674 -0.529377 -0.849085\n C 4.880517 -1.397661 -1.008457\n C 4.579977 -2.673563 -1.708873\n C 4.982573 -3.910754 -0.956157\n O 5.535094 -3.921079 0.108758\n H 3.483157 2.316053 0.663325\n H 2.784828 0.783426 1.241854\n H 2.354271 1.414569 -0.360100\n H 5.128069 0.641420 0.277248\n H 5.901166 -1.238966 -0.643829\n H 5.088660 -2.733113 -2.684204\n H 3.509845 -2.734905 -1.934709\n H 4.737619 -4.863482 -1.475281"
  },
  {
    "path": "test/qm7/5840.xyz",
    "content": "15\ncharge = 0\n C 2.107095 1.463494 0.728210\n N 2.350494 0.043953 0.491572\n N 2.853089 -0.582418 1.632022\n C 1.964631 -1.203812 2.500238\n C 0.650702 -1.286062 2.330968\n C 4.203906 -0.644915 1.804327\n O 5.002979 -0.168381 1.031954\n H 1.761250 1.903161 -0.208451\n H 2.997491 2.003000 1.070087\n H 1.313734 1.574297 1.468843\n H 3.079540 -0.056363 -0.208247\n H 2.455429 -1.619933 3.373730\n H 0.165872 -0.876981 1.455164\n H 0.049513 -1.788389 3.075397\n H 4.488574 -1.201949 2.713004"
  },
  {
    "path": "test/qm7/5841.xyz",
    "content": "17\ncharge = 0\n C 2.705292 0.622756 1.128517\n N 2.775975 -0.144022 -0.108531\n N 3.142730 -1.474040 0.139283\n C 2.042271 -2.401932 0.131280\n C 4.461463 -1.793701 0.032709\n C 4.840071 -3.247618 0.163030\n O 5.298914 -0.929124 -0.171492\n H 2.477315 1.659018 0.871797\n H 3.635542 0.593445 1.707747\n H 1.888185 0.246625 1.748164\n H 3.531250 0.234319 -0.674264\n H 1.267495 -2.055914 0.818745\n H 2.371264 -3.384590 0.461643\n H 1.599685 -2.484246 -0.866930\n H 4.512014 -3.668584 1.115774\n H 5.923779 -3.309441 0.098713\n H 4.401853 -3.847062 -0.638485"
  },
  {
    "path": "test/qm7/5842.xyz",
    "content": "17\ncharge = 0\n C 2.066178 0.733369 0.980223\n N 3.366220 0.624155 0.366110\n N 3.420935 -0.184759 -0.707828\n C 4.532080 -0.704071 -1.043800\n C 4.636578 -1.553753 -2.266221\n O 5.555217 -1.050049 -3.211596\n C 5.099580 0.111856 -3.855966\n H 2.096040 1.528259 1.727326\n H 1.731036 -0.194496 1.462846\n H 1.338592 1.004538 0.215116\n H 4.134935 0.517489 1.021813\n H 5.449338 -0.530425 -0.465669\n H 3.634798 -1.664445 -2.702512\n H 5.012753 -2.547169 -2.002845\n H 5.870561 0.407501 -4.567950\n H 4.927714 0.935327 -3.152270\n H 4.163344 -0.075318 -4.399774"
  },
  {
    "path": "test/qm7/5843.xyz",
    "content": "17\ncharge = 0\n C 3.630972 1.325112 -2.192939\n N 3.521159 0.570201 -0.964278\n N 4.685579 -0.133134 -0.705174\n C 4.829360 -0.613766 0.459505\n C 3.882457 -0.473781 1.600855\n O 5.920709 -1.343589 0.764983\n C 6.860757 -1.525743 -0.276732\n H 4.462427 2.043288 -2.195078\n H 2.694685 1.863221 -2.354217\n H 3.776718 0.633517 -3.023684\n H 3.265343 1.178825 -0.192704\n H 3.888517 0.547740 1.995958\n H 4.157754 -1.151310 2.406785\n H 2.865258 -0.692576 1.265727\n H 7.662724 -2.127219 0.148281\n H 7.246806 -0.564833 -0.625993\n H 6.406977 -2.040443 -1.126915"
  },
  {
    "path": "test/qm7/5844.xyz",
    "content": "11\ncharge = 0\n C 1.339949 -0.650500 0.833747\n N 2.539076 -0.302331 0.616566\n N 3.175396 -0.856038 -0.424544\n C 4.471717 -0.553407 -0.751558\n O 5.012915 -1.074843 -1.700265\n C 5.132060 0.412603 0.099699\n C 5.765669 1.201482 0.743436\n H 0.832276 -0.199036 1.677035\n H 0.801217 -1.376398 0.217756\n H 2.717629 -1.535067 -1.026303\n H 6.322376 1.903145 1.319731"
  },
  {
    "path": "test/qm7/5845.xyz",
    "content": "15\ncharge = 0\n C 1.069659 -0.009263 0.049736\n N 2.499664 -0.004756 0.219962\n N 3.107403 -1.137078 0.745871\n C 3.241732 1.094570 -0.129991\n O 2.707357 2.087431 -0.590983\n C 4.710604 1.003864 0.082923\n C 5.477797 2.037410 -0.237564\n H 0.766063 -0.814886 -0.627847\n H 0.770284 0.948606 -0.369662\n H 0.568640 -0.158218 1.012604\n H 2.913138 -1.937474 0.152303\n H 2.731020 -1.331011 1.668604\n H 5.116573 0.091379 0.496122\n H 5.033952 2.936930 -0.650231\n H 6.551823 2.008506 -0.096948"
  },
  {
    "path": "test/qm7/5846.xyz",
    "content": "13\ncharge = 0\n C 0.918471 0.119815 0.110679\n N 2.330832 -0.061989 -0.092770\n N 3.016865 1.064150 -0.556079\n C 3.069062 -1.126787 0.304432\n O 4.284190 -1.157814 0.201587\n C 2.335696 -2.240870 0.878663\n C 1.815746 -3.211813 1.356344\n H 0.428010 0.358575 -0.836842\n H 0.741060 0.940881 0.809670\n H 0.490281 -0.799043 0.506179\n H 3.127163 0.978684 -1.564457\n H 3.957157 0.995771 -0.172252\n H 1.360478 -4.075449 1.782245"
  },
  {
    "path": "test/qm7/5847.xyz",
    "content": "15\ncharge = 0\n C 4.825943 -2.332707 0.664009\n N 4.427257 -1.553030 -0.464515\n N 5.028623 -0.376147 -0.677376\n C 4.702911 0.340962 -1.661269\n O 5.273098 1.544376 -1.934905\n C 6.252139 2.017036 -1.115210\n C 6.825635 3.186333 -1.352662\n H 4.231843 -3.247614 0.674470\n H 4.654135 -1.805884 1.609998\n H 5.883965 -2.615878 0.615719\n H 3.707116 -1.876376 -1.089007\n H 3.942685 0.101552 -2.404566\n H 6.507574 1.372134 -0.283860\n H 6.539443 3.800920 -2.196900\n H 7.600925 3.541123 -0.688648"
  },
  {
    "path": "test/qm7/5848.xyz",
    "content": "15\ncharge = 0\n C 2.001808 0.433156 -1.284756\n N 2.473906 0.018803 0.030918\n N 3.144612 1.047759 0.683538\n C 4.498174 1.163629 0.595311\n O 5.156155 0.467422 -0.156247\n C 5.076372 2.199956 1.487284\n C 6.383981 2.413023 1.516894\n H 1.562660 -0.438153 -1.774217\n H 2.797342 0.838212 -1.920370\n H 1.219868 1.185742 -1.169184\n H 3.157520 -0.723838 -0.086964\n H 2.661871 1.446042 1.472257\n H 4.398232 2.781813 2.105623\n H 7.038906 1.820919 0.886967\n H 6.824683 3.168405 2.155947"
  },
  {
    "path": "test/qm7/5849.xyz",
    "content": "13\ncharge = 0\n C 2.190575 0.192525 -1.205756\n N 2.402771 0.022560 0.226882\n N 3.012597 1.131410 0.798437\n C 4.363967 1.244085 0.847282\n O 5.122430 0.457245 0.318423\n C 4.820083 2.398223 1.605570\n C 5.222288 3.344516 2.224400\n H 1.778310 -0.739789 -1.595588\n H 3.107927 0.435210 -1.753206\n H 1.455674 0.982207 -1.370248\n H 3.029317 -0.761525 0.380459\n H 2.442808 1.697298 1.406154\n H 5.593162 4.180526 2.770602"
  },
  {
    "path": "test/qm7/5850.xyz",
    "content": "16\ncharge = 0\n C 1.436620 -1.146805 1.841321\n N 2.699975 -1.108918 1.799770\n O 3.164781 0.031495 1.195192\n C 4.574569 0.070046 1.247021\n C 5.193129 1.211568 0.444472\n C 6.238961 1.350342 1.570822\n C 5.259816 0.614259 2.508268\n H 0.993039 -2.024409 2.295436\n H 0.809450 -0.349397 1.444939\n H 4.970988 -0.907978 0.960635\n H 4.513960 2.066922 0.433184\n H 5.529094 1.004377 -0.571837\n H 6.546932 2.357590 1.850112\n H 7.131680 0.755631 1.368583\n H 4.596739 1.317034 3.017738\n H 5.654576 -0.100966 3.229855"
  },
  {
    "path": "test/qm7/5851.xyz",
    "content": "15\ncharge = 0\n C 1.297778 -0.554638 -1.409711\n N 2.536171 -0.502115 -1.658722\n O 3.252654 0.019180 -0.607920\n C 4.628069 -0.015890 -0.898114\n C 5.488983 0.687152 0.149049\n N 6.458150 -0.415544 0.024031\n C 5.418453 -1.286606 -0.553147\n H 0.662801 -0.944883 -2.195601\n H 0.871851 -0.226919 -0.462470\n H 4.800777 0.330626 -1.917901\n H 4.959410 0.721348 1.109946\n H 5.878426 1.679779 -0.087877\n H 6.865128 -0.736943 0.892110\n H 4.866056 -1.886366 0.181621\n H 5.752683 -1.925872 -1.373095"
  },
  {
    "path": "test/qm7/5852.xyz",
    "content": "14\ncharge = 0\n C 1.194166 -1.393482 1.352223\n N 2.441081 -1.291361 1.532450\n O 3.108504 -0.999092 0.364904\n C 4.479243 -0.828876 0.632025\n C 5.283018 -0.525896 -0.626200\n O 5.817268 0.669609 -0.042111\n C 4.943501 0.554836 1.092013\n H 0.597922 -1.632052 2.224417\n H 0.725188 -1.254739 0.379234\n H 4.843251 -1.658756 1.239164\n H 4.650071 -0.316474 -1.495539\n H 6.064692 -1.239072 -0.899815\n H 4.144395 1.303950 1.077372\n H 5.488580 0.608205 2.037752"
  },
  {
    "path": "test/qm7/5853.xyz",
    "content": "16\ncharge = 0\n C 2.754676 0.955591 0.035946\n N 3.458331 -0.095119 0.011260\n O 3.847165 -0.487710 1.264470\n C 4.646298 -1.662227 1.173373\n C 4.965954 -2.116822 2.557058\n C 6.231622 -2.886367 2.785663\n C 6.103104 -1.486921 3.300188\n H 2.406571 1.328298 -0.919589\n H 2.500575 1.473125 0.960092\n H 5.565906 -1.435965 0.620374\n H 4.093011 -2.426737 0.617692\n H 4.105544 -2.413605 3.147479\n H 6.879826 -3.056983 1.934171\n H 6.206965 -3.701841 3.497068\n H 6.658275 -0.706990 2.792919\n H 5.995048 -1.339636 4.367137"
  },
  {
    "path": "test/qm7/5854.xyz",
    "content": "15\ncharge = 0\n C 1.979294 -0.769263 -0.138043\n N 3.164562 -0.350579 -0.273914\n O 3.247667 0.678692 -1.178055\n C 4.588537 1.134974 -1.261595\n C 4.677472 2.101952 -2.397745\n C 4.407974 3.531712 -2.161240\n N 5.768998 3.067984 -2.414406\n H 1.831986 -1.586541 0.557258\n H 1.137547 -0.344937 -0.683520\n H 5.250986 0.276819 -1.416353\n H 4.875605 1.627556 -0.322686\n H 4.444909 1.684367 -3.373130\n H 4.135953 3.827400 -1.152471\n H 3.976559 4.137919 -2.949584\n H 6.292161 3.023346 -1.545427"
  },
  {
    "path": "test/qm7/5855.xyz",
    "content": "14\ncharge = 0\n C 1.095080 -0.178349 0.123033\n N 2.358515 -0.136010 0.136272\n O 2.848663 0.237347 1.363537\n C 4.265610 0.219289 1.338490\n C 4.738291 0.847932 2.612882\n C 5.052341 0.038651 3.784055\n O 6.081089 0.561311 2.958137\n H 0.631215 -0.460867 -0.813989\n H 0.487425 0.054552 0.996310\n H 4.625637 0.782439 0.471635\n H 4.640021 -0.807573 1.266949\n H 4.439175 1.883630 2.765596\n H 4.919264 -1.039372 3.733757\n H 4.984253 0.479508 4.774945"
  },
  {
    "path": "test/qm7/5856.xyz",
    "content": "14\ncharge = 0\n C 1.167896 -0.452672 -0.316898\n N 2.416613 -0.256588 -0.289836\n O 3.115996 -1.305356 -0.831187\n C 4.506166 -1.032047 -0.772715\n C 5.206014 -2.228525 -1.392832\n C 6.648844 -2.067272 -1.391013\n C 7.839227 -1.915969 -1.380628\n H 0.546313 0.333191 0.094199\n H 0.721286 -1.357356 -0.727070\n H 4.817572 -0.893811 0.266756\n H 4.731766 -0.117122 -1.328114\n H 4.849276 -2.363980 -2.418843\n H 4.933325 -3.133177 -0.840082\n H 8.895716 -1.788026 -1.374456"
  },
  {
    "path": "test/qm7/5857.xyz",
    "content": "13\ncharge = 0\n C 1.236003 2.039970 0.619459\n N 2.482559 1.854431 0.711486\n O 2.788176 0.547675 1.022044\n C 4.188137 0.396744 1.112749\n C 4.726722 1.039633 2.389429\n C 6.159068 0.844533 2.521728\n N 7.292797 0.672184 2.602192\n H 0.914226 3.043288 0.368907\n H 0.508548 1.244978 0.775827\n H 4.672241 0.828869 0.233401\n H 4.361754 -0.679921 1.120732\n H 4.225570 0.609938 3.261112\n H 4.510310 2.110888 2.373254"
  },
  {
    "path": "test/qm7/5858.xyz",
    "content": "14\ncharge = 0\n C 1.468597 -0.734900 2.353849\n N 2.697973 -0.801120 2.067220\n O 2.905010 -1.123319 0.747065\n C 4.298171 -1.192940 0.484929\n C 4.944688 -2.439036 1.070111\n C 4.442311 -3.711388 0.454128\n O 5.149051 -4.617296 0.103448\n H 1.223636 -0.475116 3.376365\n H 0.682167 -0.921823 1.624117\n H 4.787501 -0.297290 0.876861\n H 4.372349 -1.180041 -0.604786\n H 4.713384 -2.464837 2.142178\n H 6.030913 -2.399928 0.961481\n H 3.340058 -3.778266 0.335321"
  },
  {
    "path": "test/qm7/5859.xyz",
    "content": "15\ncharge = 0\n C 2.331147 0.046837 1.667073\n N 2.151223 0.166453 0.233106\n O 1.480033 -0.979867 -0.217241\n C 3.286554 0.445870 -0.555604\n N 3.618474 -0.176001 -1.609628\n C 4.039210 1.635056 -0.103539\n C 5.300833 1.848318 -0.451580\n H 2.851095 -0.882030 1.929102\n H 1.354654 0.058911 2.151309\n H 2.915490 0.890431 2.030445\n H 0.675416 -0.637198 -0.620390\n H 3.007475 -0.980706 -1.739598\n H 3.509766 2.352731 0.514969\n H 5.824672 1.132965 -1.075038\n H 5.828359 2.740030 -0.134965"
  },
  {
    "path": "test/qm7/5860.xyz",
    "content": "13\ncharge = 0\n C 0.913907 -0.052459 0.423157\n N 2.183014 0.203617 -0.225478\n O 2.870121 -0.998888 -0.412034\n C 3.031652 1.199964 0.280354\n N 4.295862 1.141186 0.369881\n C 2.351433 2.418801 0.634192\n C 1.805937 3.445497 0.931125\n H 0.291107 -0.649800 -0.242670\n H 0.421124 0.899997 0.609077\n H 1.045290 -0.586774 1.370829\n H 2.903448 -1.108354 -1.368730\n H 4.607999 0.207470 0.104261\n H 1.336406 4.362854 1.198937"
  },
  {
    "path": "test/qm7/5861.xyz",
    "content": "10\ncharge = 0\n C 0.962952 0.620772 0.010275\n N 2.178162 0.289283 0.086287\n O 2.926965 1.362402 0.577806\n C 4.253527 1.077327 0.687983\n O 4.782196 0.047365 0.413228\n C 4.931947 2.246137 1.201480\n C 5.549648 3.182737 1.624628\n H 0.287886 -0.141415 -0.361428\n H 0.589057 1.603249 0.293443\n H 6.101059 4.013734 1.999308"
  },
  {
    "path": "test/qm7/5862.xyz",
    "content": "14\ncharge = 0\n C 1.074487 0.586570 -0.263232\n N 2.473731 0.284087 -0.131251\n O 2.802829 -1.017321 -0.480496\n C 3.280189 0.948374 0.757825\n O 2.906808 1.987356 1.269546\n C 4.621139 0.358889 1.004557\n C 5.471293 0.990704 1.802992\n H 0.781528 0.568954 -1.315734\n H 0.916360 1.582547 0.144177\n H 0.469336 -0.138802 0.288905\n H 3.064275 -0.973330 -1.408202\n H 4.873561 -0.582909 0.536953\n H 5.185862 1.928717 2.266459\n H 6.456095 0.589775 2.010612"
  },
  {
    "path": "test/qm7/5863.xyz",
    "content": "12\ncharge = 0\n C 0.821062 -0.163139 -0.006161\n N 2.243664 -0.090958 0.080821\n O 2.893305 -0.319068 -1.104658\n C 3.052334 0.162334 1.120381\n O 4.271553 0.175483 0.962972\n C 2.413229 0.409179 2.390422\n C 1.951968 0.623740 3.477405\n H 0.448730 0.583630 -0.712185\n H 0.409827 0.031569 0.982199\n H 0.514545 -1.157170 -0.341843\n H 3.829438 -0.221987 -0.818840\n H 1.549824 0.815099 4.445088"
  },
  {
    "path": "test/qm7/5864.xyz",
    "content": "18\ncharge = 0\n C 1.310330 0.522897 0.319267\n O 1.516844 -0.619876 -0.472180\n C 2.627110 -0.501138 -1.292410\n C 2.610576 -1.280141 -2.556275\n C 2.506458 0.226545 -2.594375\n C 3.641241 1.046234 -3.131998\n N 3.554529 1.143285 -4.581376\n H 0.427793 0.338367 0.932072\n H 1.140131 1.414224 -0.297840\n H 2.167290 0.714402 0.979141\n H 3.573839 -0.417764 -0.756373\n H 1.712961 -1.849445 -2.761215\n H 3.536007 -1.744991 -2.877634\n H 1.515872 0.609577 -2.818762\n H 4.588618 0.611808 -2.770786\n H 3.585870 2.060674 -2.721915\n H 3.579877 0.217334 -4.992002\n H 4.339944 1.659909 -4.956859"
  },
  {
    "path": "test/qm7/5865.xyz",
    "content": "18\ncharge = 0\n C 1.706236 0.052406 0.519966\n O 1.173641 0.955573 -0.416376\n C 2.124467 1.399699 -1.320465\n C 1.817649 2.660413 -2.047178\n C 2.937562 2.638377 -1.038049\n C 2.734985 3.372446 0.261559\n N 4.255133 2.626261 -1.612784\n H 0.889856 -0.260294 1.171483\n H 2.492970 0.516254 1.127869\n H 2.125575 -0.833714 0.025116\n H 2.639806 0.612468 -1.869494\n H 0.905415 3.166736 -1.755317\n H 2.078256 2.721288 -3.095760\n H 1.725971 3.223529 0.649769\n H 2.894626 4.446703 0.125911\n H 3.444700 3.024652 1.019309\n H 4.537500 3.563102 -1.878934\n H 4.935732 2.285330 -0.943256"
  },
  {
    "path": "test/qm7/5866.xyz",
    "content": "14\ncharge = 0\n C 2.910785 -0.696367 0.703618\n O 2.137741 0.260243 0.011667\n C 2.891190 1.291292 -0.493297\n C 2.200097 2.569007 -0.743138\n C 3.176558 2.477830 0.414882\n C 4.439226 3.140061 0.338238\n N 5.463468 3.660791 0.259247\n H 2.227190 -1.472247 1.045423\n H 3.415747 -0.250511 1.568580\n H 3.665913 -1.145712 0.047500\n H 3.697426 1.000816 -1.165468\n H 1.154581 2.621578 -0.469040\n H 2.493861 3.155643 -1.603040\n H 2.740128 2.424777 1.405228"
  },
  {
    "path": "test/qm7/5867.xyz",
    "content": "18\ncharge = 0\n C 1.088130 -0.058483 0.209958\n O 2.482156 -0.044948 0.065416\n C 2.919040 -0.589392 -1.142714\n C 4.433264 -0.608036 -1.337906\n C 4.271247 -1.955707 -2.065448\n C 2.913442 -2.127718 -1.364654\n N 1.887049 -2.835498 -2.082020\n H 0.848458 0.464058 1.136529\n H 0.689670 -1.079658 0.273277\n H 0.592127 0.455081 -0.626033\n H 2.412336 -0.097155 -1.991106\n H 4.927200 -0.730547 -0.372063\n H 4.890403 0.223725 -1.872887\n H 5.024235 -2.727141 -1.907568\n H 4.132831 -1.817467 -3.141302\n H 3.061356 -2.607854 -0.391459\n H 1.659705 -2.366928 -2.950697\n H 1.035231 -2.917423 -1.542535"
  },
  {
    "path": "test/qm7/5868.xyz",
    "content": "18\ncharge = 0\n C 2.408076 0.391391 0.888335\n O 3.439528 0.716657 -0.020517\n C 2.981215 1.116195 -1.279650\n C 2.193394 0.089765 -2.042154\n C 3.944256 1.993127 -2.012745\n C 2.670050 2.577148 -1.433439\n N 2.674545 3.414122 -0.271454\n H 2.873885 0.289348 1.869087\n H 1.926019 -0.559177 0.633766\n H 1.647534 1.178911 0.930010\n H 1.251691 -0.156780 -1.545447\n H 2.776986 -0.827864 -2.157500\n H 1.950738 0.466602 -3.037104\n H 4.042924 1.868029 -3.084878\n H 4.860432 2.234608 -1.486365\n H 1.882929 2.825191 -2.139395\n H 3.050113 4.328473 -0.493106\n H 3.279803 3.005053 0.431367"
  },
  {
    "path": "test/qm7/5869.xyz",
    "content": "18\ncharge = 0\n C 1.372964 0.672938 -1.056345\n O 2.062570 -0.156195 -0.156142\n C 2.811713 -1.126969 -0.800251\n C 3.062012 -2.404194 -0.060943\n C 2.526313 -2.623542 1.325280\n C 2.154473 -2.406236 -1.255068\n N 2.522070 -3.121053 -2.440913\n H 0.809873 1.397498 -0.467477\n H 0.677348 0.097676 -1.680454\n H 2.066329 1.213276 -1.715196\n H 3.619573 -0.738372 -1.423864\n H 4.045853 -2.832624 -0.239047\n H 3.216436 -2.234750 2.078379\n H 1.572450 -2.113048 1.460599\n H 2.378189 -3.688920 1.518906\n H 1.096964 -2.473302 -1.008934\n H 3.505143 -3.355902 -2.440806\n H 2.331725 -2.583078 -3.277214"
  },
  {
    "path": "test/qm7/5870.xyz",
    "content": "14\ncharge = 0\n C 2.325417 -1.495065 0.281905\n O 2.272089 -0.092005 0.264756\n C 2.970136 0.562552 1.212890\n C 3.063811 1.917461 1.392082\n C 3.909461 2.117694 2.515795\n C 4.298448 0.893308 2.978565\n N 3.715828 -0.058286 2.170990\n H 1.708240 -1.838428 -0.546323\n H 1.919453 -1.904995 1.215341\n H 3.348189 -1.863961 0.133438\n H 2.579351 2.663318 0.783690\n H 4.198533 3.068150 2.936240\n H 4.931539 0.608121 3.802073\n H 3.826805 -1.048964 2.276548"
  },
  {
    "path": "test/qm7/5871.xyz",
    "content": "18\ncharge = 0\n C 2.438675 -0.957731 0.645286\n O 2.073027 0.241756 0.021563\n C 3.089463 1.218776 0.061251\n C 2.669515 2.418183 -0.796657\n C 2.390142 3.525313 0.210169\n N 3.380434 3.243998 1.236526\n C 3.296238 1.812695 1.470104\n H 1.617756 -1.662129 0.507453\n H 2.613204 -0.831116 1.722254\n H 3.349163 -1.379965 0.195963\n H 4.020085 0.771195 -0.313624\n H 1.808252 2.157619 -1.411869\n H 3.489350 2.712303 -1.453946\n H 1.353460 3.446093 0.578585\n H 2.527908 4.527078 -0.202742\n H 3.238054 3.781447 2.081335\n H 2.420670 1.522076 2.075193\n H 4.196215 1.446530 1.970166"
  },
  {
    "path": "test/qm7/5873.xyz",
    "content": "18\ncharge = 0\n C 1.822925 -0.063258 1.069519\n O 3.091976 0.194926 0.528561\n C 3.097935 1.051894 -0.582910\n C 2.375163 0.482236 -1.784514\n C 2.770064 2.542313 -0.313183\n N 3.968117 2.899840 -1.088479\n C 4.515662 1.545677 -0.905328\n H 1.978762 -0.609269 2.000260\n H 1.201564 -0.676704 0.406482\n H 1.280980 0.865038 1.295734\n H 1.301862 0.383765 -1.605744\n H 2.779288 -0.501241 -2.037374\n H 2.511959 1.148543 -2.638301\n H 2.841518 2.760662 0.760069\n H 1.833031 2.945320 -0.708772\n H 4.526517 3.650088 -0.704471\n H 5.159598 1.426508 -0.026330\n H 5.009957 1.124661 -1.785417"
  },
  {
    "path": "test/qm7/5874.xyz",
    "content": "18\ncharge = 0\n C 2.947066 0.511200 -0.900919\n O 2.221211 -0.126301 0.114946\n C 2.914942 -1.195401 0.684346\n C 2.137527 -1.949544 1.763854\n C 2.673808 -3.277561 1.191870\n N 3.757136 -3.824380 1.982834\n C 3.037572 -2.512724 -0.112079\n H 2.337500 1.334542 -1.273918\n H 3.168027 -0.170726 -1.732939\n H 3.896954 0.915198 -0.522586\n H 3.896737 -0.850210 1.043326\n H 1.065431 -1.837372 1.593782\n H 2.362459 -1.736220 2.809817\n H 1.926717 -4.063421 1.065861\n H 4.469895 -3.125698 2.158405\n H 4.206738 -4.588716 1.492682\n H 2.238136 -2.577970 -0.854919\n H 3.993364 -2.755797 -0.581444"
  },
  {
    "path": "test/qm7/5875.xyz",
    "content": "14\ncharge = 0\n C 1.193400 -0.072442 0.506134\n O 2.574212 -0.062237 0.252707\n C 3.148229 -1.278636 0.099893\n C 4.488902 -1.448615 -0.152611\n N 4.708110 -2.796680 -0.245600\n C 3.550690 -3.476583 -0.059962\n C 2.546886 -2.561568 0.159950\n H 0.885790 0.967994 0.603330\n H 0.959264 -0.604541 1.435927\n H 0.636979 -0.536017 -0.317250\n H 5.276449 -0.723787 -0.268668\n H 5.600259 -3.217000 -0.425644\n H 3.517133 -4.553266 -0.095945\n H 1.510989 -2.797212 0.340719"
  },
  {
    "path": "test/qm7/5876.xyz",
    "content": "13\ncharge = 0\n C 3.115530 -1.128559 0.466839\n O 2.732808 0.184967 0.139247\n C 3.254969 0.672135 -0.995595\n N 2.932550 1.900205 -1.355063\n N 3.598464 2.086899 -2.501264\n C 4.326500 1.025052 -2.876098\n C 4.135375 0.059294 -1.914512\n H 2.613883 -1.372279 1.401724\n H 4.199445 -1.205963 0.608879\n H 2.803633 -1.840732 -0.305544\n H 3.507718 2.967675 -2.973638\n H 4.917824 1.024298 -3.778266\n H 4.566411 -0.926593 -1.888700"
  },
  {
    "path": "test/qm7/5877.xyz",
    "content": "12\ncharge = 0\n C 1.642592 -0.385488 0.872396\n O 2.635582 0.013100 -0.068673\n C 3.207929 -0.937430 -0.781366\n C 4.172099 -0.854895 -1.738952\n C 4.342899 -2.205182 -2.105551\n N 3.569189 -3.020937 -1.445383\n O 2.835756 -2.199174 -0.589269\n H 1.304508 0.533474 1.344964\n H 2.065020 -1.058901 1.620524\n H 0.807961 -0.878554 0.370498\n H 4.665654 0.026241 -2.108044\n H 5.016431 -2.619943 -2.842644"
  },
  {
    "path": "test/qm7/5878.xyz",
    "content": "14\ncharge = 0\n C 1.572266 0.846020 -0.596881\n O 2.381335 -0.084535 0.089859\n C 2.928924 -1.058208 -0.729100\n C 3.772681 -1.989044 0.121876\n C 2.833211 -3.141853 0.234629\n N 1.832762 -3.072177 -0.540801\n O 1.919501 -1.903895 -1.287617\n H 1.259476 1.592442 0.131950\n H 0.689869 0.365739 -1.027781\n H 2.137713 1.340756 -1.397525\n H 3.444427 -0.601254 -1.582676\n H 4.017399 -1.526642 1.078832\n H 4.703398 -2.285325 -0.369939\n H 2.937458 -4.001535 0.883665"
  },
  {
    "path": "test/qm7/5879.xyz",
    "content": "12\ncharge = 0\n C 3.084088 -1.250272 0.381345\n O 2.613739 0.035469 0.034537\n C 3.114720 0.562347 -1.082102\n N 2.711654 1.750992 -1.446902\n O 3.391136 2.019947 -2.612371\n C 4.178623 0.993658 -2.914905\n C 4.065512 0.015258 -1.989496\n H 2.576721 -1.519720 1.305336\n H 4.165347 -1.244891 0.551801\n H 2.838888 -1.984800 -0.392319\n H 4.765095 1.091487 -3.815616\n H 4.573267 -0.932854 -1.960198"
  },
  {
    "path": "test/qm7/5880.xyz",
    "content": "18\ncharge = 0\n C 2.366745 0.671029 -0.936870\n O 2.119441 -0.127496 0.190187\n C 2.928902 -1.257689 0.252179\n C 2.680833 -2.146730 1.467382\n N 2.840308 -3.320748 0.593486\n C 2.577790 -2.498748 -0.604709\n C 3.402129 -2.850335 -1.817155\n H 1.736342 1.556571 -0.854140\n H 2.120068 0.149859 -1.870779\n H 3.418701 0.985167 -0.982066\n H 3.988171 -0.985835 0.136622\n H 1.661067 -1.987390 1.839136\n H 3.385420 -2.090725 2.300271\n H 2.188154 -4.076898 0.755990\n H 1.508469 -2.446000 -0.859964\n H 4.465647 -2.843649 -1.567767\n H 3.227372 -2.144955 -2.634257\n H 3.151532 -3.850619 -2.181256"
  },
  {
    "path": "test/qm7/5881.xyz",
    "content": "17\ncharge = 0\n C 2.608148 0.119439 1.311662\n O 1.852244 0.341595 0.146612\n C 2.617543 0.809872 -0.905825\n C 1.912215 1.694184 -1.894378\n N 0.534142 2.060752 -1.770967\n C 2.932612 2.288707 -0.975034\n N 4.174022 2.799423 -1.465954\n H 1.921182 -0.223476 2.085871\n H 3.103234 1.038477 1.648982\n H 3.373838 -0.650642 1.149539\n H 3.378264 0.118285 -1.273127\n H 2.230311 1.579544 -2.926740\n H 0.303662 2.193351 -0.793630\n H -0.052135 1.298673 -2.093375\n H 2.495611 2.855191 -0.152196\n H 4.183781 2.901475 -2.469637\n H 4.966637 2.240950 -1.183013"
  },
  {
    "path": "test/qm7/5882.xyz",
    "content": "16\ncharge = 0\n C 2.451876 0.909999 -0.222876\n O 2.102623 -0.450202 -0.122285\n C 2.593695 -1.041045 1.027329\n C 2.866576 -2.522870 0.956441\n N 2.663838 -3.305868 -0.225283\n C 4.002378 -1.551794 1.025219\n O 4.745759 -1.404962 2.190831\n H 2.044431 1.281325 -1.163504\n H 3.540311 1.044545 -0.219970\n H 2.027390 1.491650 0.605200\n H 2.222635 -0.633619 1.967966\n H 2.670221 -3.063449 1.876911\n H 2.866803 -2.744874 -1.044315\n H 1.684842 -3.559060 -0.302168\n H 4.546584 -1.398715 0.091862\n H 5.252538 -2.210473 2.327932"
  },
  {
    "path": "test/qm7/5883.xyz",
    "content": "14\ncharge = 0\n C 1.170059 -0.023952 0.245415\n O 2.550019 -0.071352 -0.050566\n C 2.808541 -0.561216 -1.320970\n C 4.308939 -0.705127 -1.639639\n N 4.052597 -2.117357 -1.895888\n C 2.742562 -2.101249 -1.520952\n O 1.912341 -2.957751 -1.395126\n H 1.076159 0.380599 1.252574\n H 0.717677 -1.019302 0.206908\n H 0.642103 0.635151 -0.456750\n H 2.241852 -0.020067 -2.092153\n H 4.935085 -0.513684 -0.765822\n H 4.672804 -0.144429 -2.502888\n H 4.667572 -2.881365 -2.128043"
  },
  {
    "path": "test/qm7/5884.xyz",
    "content": "18\ncharge = 0\n C 2.123744 0.374143 -2.760037\n O 2.722497 0.333386 -1.487507\n C 3.480511 -0.817206 -1.244026\n C 4.796945 -0.864145 -1.969993\n N 5.634480 0.249388 -1.555996\n C 3.399875 -1.316101 0.152022\n C 2.736388 -2.085493 -0.961537\n H 1.482303 1.255619 -2.780541\n H 1.512707 -0.517686 -2.944300\n H 2.862952 0.461574 -3.565530\n H 4.606108 -0.898130 -3.055209\n H 5.295352 -1.804286 -1.714681\n H 5.099722 1.108312 -1.610607\n H 6.433337 0.349507 -2.168719\n H 2.753158 -0.767615 0.824572\n H 4.303426 -1.711096 0.598558\n H 1.655155 -2.042698 -1.009906\n H 3.170251 -3.025974 -1.279874"
  },
  {
    "path": "test/qm7/5885.xyz",
    "content": "18\ncharge = 0\n C 2.285007 0.557063 -1.018965\n O 1.924647 -0.280261 0.045730\n C 3.016587 -0.957153 0.594953\n C 2.575274 -1.923999 1.695215\n N 2.685140 -3.035498 0.748225\n C 3.230966 -4.278462 1.206453\n C 3.478902 -2.216572 -0.168435\n H 1.378177 1.052559 -1.365915\n H 2.720668 -0.004805 -1.855737\n H 3.009270 1.320368 -0.700295\n H 3.809395 -0.246461 0.858882\n H 1.576068 -1.756646 2.105796\n H 3.307386 -1.973874 2.516151\n H 2.561736 -4.731294 1.942546\n H 4.228327 -4.166754 1.672914\n H 3.324293 -4.976115 0.370183\n H 3.197155 -2.296900 -1.222781\n H 4.564521 -2.377197 -0.070792"
  },
  {
    "path": "test/qm7/5886.xyz",
    "content": "12\ncharge = 0\n C 2.536941 -1.203873 0.862693\n O 2.672379 0.037392 0.187081\n C 3.172017 0.012959 -1.038992\n C 3.424055 0.999648 -1.931493\n N 3.950522 0.420726 -3.072093\n C 3.989771 -0.834315 -2.824430\n O 3.526130 -1.170860 -1.588157\n H 2.115604 -0.964018 1.836292\n H 3.507018 -1.690465 0.988390\n H 1.863823 -1.873670 0.322413\n H 3.264854 2.059197 -1.829247\n H 4.332296 -1.644411 -3.447438"
  },
  {
    "path": "test/qm7/5887.xyz",
    "content": "13\ncharge = 0\n C 1.160071 -0.330958 -0.249313\n O 2.155540 0.463899 0.365482\n C 2.832721 -0.121687 1.363443\n C 3.835043 0.465217 2.092858\n N 4.214047 -0.511034 2.984882\n C 3.451167 -1.596304 2.758128\n N 2.600592 -1.391874 1.777893\n H 0.718784 0.293356 -1.024708\n H 0.393983 -0.632850 0.469506\n H 1.590744 -1.231855 -0.693861\n H 4.286529 1.440597 2.055733\n H 4.933177 -0.425078 3.680582\n H 3.547713 -2.508627 3.326676"
  },
  {
    "path": "test/qm7/5888.xyz",
    "content": "13\ncharge = 0\n C 2.698373 -1.383604 0.462612\n O 2.348106 -0.110562 -0.026099\n C 2.894206 0.177765 -1.273417\n C 2.765305 1.609472 -1.684558\n N 2.318311 1.744126 -2.866847\n N 2.013237 0.437219 -3.393164\n C 2.286232 -0.432467 -2.505790\n H 2.267537 -1.470062 1.459294\n H 3.788507 -1.495349 0.531199\n H 2.299051 -2.188826 -0.165126\n H 3.976326 -0.068723 -1.296996\n H 3.059882 2.460991 -1.082542\n H 2.137636 -1.489201 -2.695965"
  },
  {
    "path": "test/qm7/5889.xyz",
    "content": "15\ncharge = 0\n C 1.954483 0.523664 1.677660\n O 2.283259 -0.002425 0.418771\n C 3.020896 -1.200374 0.485666\n C 3.591125 -1.531953 -0.892460\n N 3.390508 -2.978973 -0.989999\n N 2.404474 -3.365827 -0.118794\n C 2.202990 -2.442294 0.735083\n H 1.440084 1.469467 1.507629\n H 2.853928 0.710823 2.280364\n H 1.288420 -0.139271 2.244175\n H 3.812286 -1.090685 1.244812\n H 4.644342 -1.273239 -0.997767\n H 3.007742 -0.978906 -1.638907\n H 3.214671 -3.350500 -1.911569\n H 1.514913 -2.597705 1.555714"
  },
  {
    "path": "test/qm7/5890.xyz",
    "content": "13\ncharge = 0\n C 3.111008 -1.185752 0.552587\n O 2.344249 -0.018569 0.380844\n C 3.057251 1.113156 0.211271\n C 2.505500 2.362110 0.027143\n N 3.556498 3.202231 -0.099964\n N 4.733545 2.603038 -0.013677\n C 4.450442 1.319642 0.177469\n H 2.406805 -2.006956 0.676092\n H 3.746284 -1.117662 1.443397\n H 3.742484 -1.379962 -0.322214\n H 1.480165 2.689165 -0.019079\n H 3.523679 4.195100 -0.247270\n H 5.250701 0.603969 0.281902"
  },
  {
    "path": "test/qm7/5891.xyz",
    "content": "12\ncharge = 0\n C 1.235433 -0.343841 -0.376318\n O 2.310066 0.211820 0.349726\n C 3.000876 -0.651461 1.112117\n C 4.068808 -0.350448 1.894819\n O 4.498029 -1.460834 2.507392\n N 3.722026 -2.517793 2.141518\n C 2.830072 -2.045924 1.312763\n H 0.785055 0.474219 -0.935098\n H 0.485772 -0.778356 0.293970\n H 1.583793 -1.110377 -1.077139\n H 4.601203 0.563111 2.100241\n H 2.098557 -2.717596 0.889297"
  },
  {
    "path": "test/qm7/5892.xyz",
    "content": "12\ncharge = 0\n C 2.232863 -0.744812 0.772371\n O 2.588415 0.424010 0.052356\n C 3.122791 0.230367 -1.154232\n C 3.538943 1.185590 -2.022979\n O 4.013995 0.533509 -3.126492\n C 3.854948 -0.761280 -2.854024\n N 3.331668 -1.010580 -1.700650\n H 1.820318 -0.394411 1.716591\n H 3.105776 -1.375260 0.956379\n H 1.485161 -1.329034 0.231148\n H 3.568652 2.259294 -2.020517\n H 4.170660 -1.468473 -3.604940"
  },
  {
    "path": "test/qm7/5893.xyz",
    "content": "14\ncharge = 0\n C 1.907709 1.493201 0.391394\n O 2.277937 0.161771 0.139805\n C 2.865049 -0.480972 1.248928\n C 3.396508 -1.842447 0.844508\n O 2.474302 -2.803906 1.378250\n N 1.645510 -2.181634 2.269618\n C 1.852741 -0.928171 2.269097\n H 1.551344 1.910470 -0.549985\n H 2.764159 2.085529 0.742147\n H 1.102901 1.567974 1.132946\n H 3.643136 0.165433 1.676267\n H 4.379711 -2.040268 1.278989\n H 3.433197 -1.951937 -0.239417\n H 1.264896 -0.298456 2.923042"
  },
  {
    "path": "test/qm7/5894.xyz",
    "content": "15\ncharge = 0\n C 1.333783 0.656278 0.501107\n O 2.322436 0.083498 -0.324248\n C 2.926464 0.857651 -1.230538\n N 3.825087 0.402262 -2.004531\n C 4.245574 1.517329 -2.841689\n C 3.409274 2.756754 -2.410818\n N 2.597611 2.180625 -1.360752\n H 0.983716 -0.142924 1.151507\n H 0.485446 1.029742 -0.082410\n H 1.741307 1.460546 1.122987\n H 4.085435 1.277443 -3.897289\n H 5.317557 1.698653 -2.717549\n H 2.793491 3.149736 -3.225927\n H 4.034346 3.572761 -2.034656\n H 1.915074 2.679067 -0.825776"
  },
  {
    "path": "test/qm7/5895.xyz",
    "content": "13\ncharge = 0\n C 1.391248 -0.820821 -0.555268\n O 2.262592 -0.027573 0.214179\n C 2.957542 -0.642644 1.175535\n N 3.793449 -0.025773 1.954901\n C 4.286207 -1.001080 2.786272\n C 3.738757 -2.211326 2.499696\n N 2.872931 -1.971139 1.448270\n H 0.922260 -0.152449 -1.274238\n H 0.609451 -1.277277 0.063548\n H 1.933712 -1.601543 -1.101815\n H 5.013237 -0.768466 3.548590\n H 3.868514 -3.194071 2.920253\n H 2.299901 -2.652747 0.985796"
  },
  {
    "path": "test/qm7/5896.xyz",
    "content": "12\ncharge = 0\n C 3.283519 -1.274489 0.117145\n O 2.587795 -0.037016 0.059284\n C 3.049321 0.883274 -0.763223\n N 2.545699 2.053782 -0.940607\n C 3.381085 2.621757 -1.886795\n C 4.347767 1.751841 -2.226957\n O 4.141136 0.604989 -1.495445\n H 2.744580 -1.877157 0.844175\n H 4.314905 -1.129474 0.445545\n H 3.279590 -1.772357 -0.854835\n H 3.220521 3.622913 -2.253721\n H 5.188382 1.753728 -2.897556"
  },
  {
    "path": "test/qm7/5897.xyz",
    "content": "15\ncharge = 0\n C 1.189976 0.187596 -0.651304\n O 2.483636 0.128908 -0.091086\n C 3.134995 1.292590 0.056134\n N 4.397363 1.307619 0.192302\n N 4.778761 2.606995 0.542464\n C 3.716751 3.514751 0.097121\n C 2.482260 2.637446 0.252653\n H 0.829651 -0.838946 -0.689779\n H 1.210474 0.595752 -1.667507\n H 0.505885 0.780198 -0.035866\n H 5.678478 2.799237 0.123849\n H 3.835254 3.792554 -0.960893\n H 3.695649 4.423025 0.700329\n H 1.692651 2.869960 -0.461280\n H 2.057217 2.695125 1.263054"
  },
  {
    "path": "test/qm7/5898.xyz",
    "content": "13\ncharge = 0\n C 1.835556 -0.418549 0.784487\n O 2.634617 0.257831 -0.165258\n C 3.161300 -0.461116 -1.148514\n N 3.896292 0.086281 -2.044503\n N 4.304090 -0.920071 -2.944012\n C 3.817640 -2.046288 -2.585646\n C 2.992200 -1.933084 -1.355789\n H 1.505274 0.336831 1.494227\n H 2.408776 -1.184164 1.316123\n H 0.959884 -0.877518 0.315520\n H 4.013550 -2.951578 -3.147319\n H 3.376994 -2.530086 -0.522231\n H 1.948428 -2.226978 -1.508973"
  },
  {
    "path": "test/qm7/5899.xyz",
    "content": "14\ncharge = 0\n C 2.192946 1.793395 -0.649807\n O 2.295487 0.410396 -0.375073\n C 2.858798 -0.355001 -1.315374\n N 2.597144 -1.598645 -1.355252\n O 3.405682 -2.194131 -2.317510\n C 3.955649 -1.162779 -3.143792\n C 3.917581 0.088000 -2.285272\n H 1.720761 2.239352 0.223444\n H 1.567391 1.979753 -1.528578\n H 3.175781 2.251400 -0.795638\n H 3.320919 -1.043494 -4.030542\n H 4.952848 -1.475091 -3.453280\n H 3.653292 0.982615 -2.849219\n H 4.853322 0.285531 -1.749606"
  },
  {
    "path": "test/qm7/5900.xyz",
    "content": "18\ncharge = 0\n C 1.618196 -2.543162 -0.725852\n O 2.967034 -2.625055 -0.363146\n C 3.585648 -1.362169 -0.316177\n C 5.008132 -1.507135 0.110943\n C 6.044470 -1.952948 -0.883955\n C 6.052729 -0.546206 -0.398288\n N 7.147070 -0.073904 0.396254\n H 1.216343 -3.556721 -0.737756\n H 1.492878 -2.100295 -1.724668\n H 1.041027 -1.940779 -0.009376\n H 3.038873 -0.707205 0.382013\n H 3.540506 -0.884291 -1.309126\n H 5.148632 -1.856266 1.129470\n H 5.722710 -2.153359 -1.898718\n H 6.830024 -2.610795 -0.529536\n H 5.698204 0.198749 -1.105517\n H 7.629002 -0.841812 0.845051\n H 6.827105 0.553152 1.124366"
  },
  {
    "path": "test/qm7/5901.xyz",
    "content": "18\ncharge = 0\n C 3.271244 1.599149 1.859915\n O 4.246036 0.813417 1.234025\n C 3.814042 -0.502513 1.004006\n C 4.904784 -1.307323 0.339522\n C 5.562347 -0.659900 -0.895965\n C 6.789152 -0.419960 -0.002562\n N 6.211858 -1.310883 1.022101\n H 3.691522 2.594717 2.005099\n H 2.987304 1.186715 2.838471\n H 2.363827 1.682293 1.245502\n H 2.916876 -0.507909 0.363048\n H 3.534804 -0.978167 1.959529\n H 4.505708 -2.316778 0.180010\n H 5.069060 0.229977 -1.284830\n H 5.738913 -1.364829 -1.708008\n H 6.882059 0.623531 0.313077\n H 7.751577 -0.764442 -0.390921\n H 6.190287 -0.913306 1.952851"
  },
  {
    "path": "test/qm7/5902.xyz",
    "content": "18\ncharge = 0\n C 1.435840 1.824934 -0.234623\n O 2.613496 1.079234 -0.115719\n C 3.507722 1.318295 -1.170801\n C 4.725776 0.455920 -1.004319\n C 5.419590 0.562652 0.325529\n C 5.521588 0.148827 -2.209057\n N 4.622257 -0.854782 -1.642293\n H 0.805072 1.585896 0.622049\n H 0.892001 1.575745 -1.156590\n H 1.638934 2.905773 -0.235548\n H 3.802507 2.381478 -1.180704\n H 3.035577 1.087839 -2.136462\n H 4.754656 0.242137 1.129921\n H 5.717103 1.594849 0.530256\n H 6.319119 -0.058029 0.344527\n H 6.593110 0.027526 -2.081273\n H 5.222264 0.534451 -3.178927\n H 5.149690 -1.541244 -1.112967"
  },
  {
    "path": "test/qm7/5903.xyz",
    "content": "18\ncharge = 0\n C 1.545213 -0.296560 0.286884\n O 2.943582 -0.253997 0.248997\n C 3.438021 1.059868 0.238472\n C 4.933908 1.016897 0.246536\n C 5.722972 0.995770 -1.004672\n N 5.612047 2.206456 -0.216966\n C 6.792181 2.599842 0.518055\n H 1.246719 -1.345171 0.297373\n H 1.101658 0.190509 -0.593118\n H 1.149903 0.194942 1.187383\n H 3.072632 1.610812 1.120524\n H 3.094928 1.605210 -0.653266\n H 5.372203 0.497027 1.097599\n H 5.217485 1.003818 -1.965016\n H 6.671898 0.464893 -0.984927\n H 7.434430 3.205702 -0.125357\n H 7.379615 1.742602 0.883869\n H 6.500107 3.208390 1.377030"
  },
  {
    "path": "test/qm7/5904.xyz",
    "content": "18\ncharge = 0\n C 1.126896 1.695667 -0.330886\n O 2.480374 2.005710 -0.506466\n C 3.317564 0.896397 -0.307398\n C 4.745988 1.316806 -0.496526\n C 5.413238 2.197528 0.573370\n N 6.626453 1.372093 0.450007\n C 5.847745 0.292467 -0.175302\n H 0.553547 2.606484 -0.505223\n H 0.923069 1.336856 0.688100\n H 0.793725 0.924553 -1.040129\n H 3.060429 0.092448 -1.017646\n H 3.173205 0.489342 0.707509\n H 4.878304 1.742944 -1.493065\n H 4.898826 2.106528 1.540356\n H 5.554099 3.256742 0.347072\n H 7.088779 1.134871 1.317783\n H 5.491063 -0.473861 0.528717\n H 6.342416 -0.204774 -1.013875"
  },
  {
    "path": "test/qm7/5905.xyz",
    "content": "18\ncharge = 0\n C 1.399394 3.167211 0.857138\n O 2.769325 2.884018 0.788581\n C 3.043729 1.511983 0.888216\n C 4.520974 1.273738 0.760354\n N 5.312742 2.058605 -0.178556\n C 5.512478 2.239821 1.263391\n C 6.834941 1.807723 1.819278\n H 1.280476 4.246476 0.760166\n H 0.970060 2.846313 1.816143\n H 0.845601 2.672813 0.047162\n H 2.510795 0.965259 0.092959\n H 2.686165 1.115645 1.852097\n H 4.782069 0.217336 0.782052\n H 4.735632 2.818043 -0.528509\n H 5.095386 3.149847 1.686808\n H 7.175582 0.895050 1.326189\n H 6.766397 1.617490 2.893985\n H 7.594633 2.577619 1.660077"
  },
  {
    "path": "test/qm7/5906.xyz",
    "content": "18\ncharge = 0\n C 1.738920 0.130224 -0.949582\n O 3.123073 0.335736 -0.958542\n C 3.499374 1.517315 -0.295636\n C 4.998617 1.612406 -0.274735\n N 5.715424 0.551970 0.374330\n C 5.675011 2.226457 -1.461676\n C 5.599767 2.978700 -0.166039\n H 1.539558 -0.805565 -1.472621\n H 1.205730 0.943334 -1.462371\n H 1.347789 0.055626 0.075214\n H 3.110587 1.504111 0.737116\n H 3.065177 2.394552 -0.800358\n H 5.443944 -0.336029 -0.032484\n H 5.478495 0.514789 1.359793\n H 5.054417 2.558020 -2.284992\n H 6.633087 1.808511 -1.740216\n H 4.935239 3.832454 -0.103368\n H 6.507092 3.057790 0.418657"
  },
  {
    "path": "test/qm7/5907.xyz",
    "content": "18\ncharge = 0\n C 1.069087 -0.301844 -2.055505\n O 2.429894 -0.080387 -2.297435\n C 3.249506 -0.597881 -1.282090\n C 4.698651 -0.370455 -1.658068\n C 5.120106 -1.138352 -2.878538\n C 6.516939 -1.576521 -3.039324\n N 5.462721 -2.555303 -2.772066\n H 0.511181 0.128663 -2.887429\n H 0.741533 0.177844 -1.122069\n H 0.840365 -1.374814 -1.991186\n H 3.052752 -1.674092 -1.149707\n H 3.023252 -0.103287 -0.324331\n H 5.331227 -0.656243 -0.809194\n H 4.850885 0.701479 -1.823839\n H 4.553053 -0.905879 -3.774886\n H 7.213561 -1.334551 -2.241549\n H 6.962178 -1.639215 -4.026309\n H 5.491219 -2.831151 -1.794984"
  },
  {
    "path": "test/qm7/5908.xyz",
    "content": "16\ncharge = 0\n C 3.813319 0.951950 0.603526\n O 3.060340 0.123951 -0.251091\n C 3.600510 -1.061458 -0.579951\n C 4.777843 -1.561976 -0.203056\n C 5.266540 -2.886479 -0.640902\n C 4.933582 -3.443999 -1.964744\n N 6.294038 -2.987894 -1.686932\n H 3.225952 1.855598 0.756123\n H 4.776659 1.212662 0.151593\n H 3.992266 0.463870 1.567625\n H 2.930333 -1.614153 -1.229603\n H 5.423557 -1.009364 0.472210\n H 5.443144 -3.597756 0.163243\n H 4.317920 -2.848045 -2.630218\n H 4.825172 -4.516241 -2.086091\n H 6.424324 -2.069475 -2.101112"
  },
  {
    "path": "test/qm7/5909.xyz",
    "content": "16\ncharge = 0\n C 1.277439 0.302468 -0.388589\n O 2.651712 0.072816 -0.586431\n C 3.202716 0.547000 -1.724758\n C 2.548812 1.182382 -2.698611\n C 4.657031 0.261209 -1.721500\n C 5.172471 -0.924469 -2.444338\n N 5.477134 0.424465 -2.905400\n H 1.033294 -0.112497 0.587821\n H 0.677324 -0.196926 -1.156781\n H 1.051776 1.374126 -0.399725\n H 1.481506 1.347774 -2.678879\n H 3.088538 1.575813 -3.548063\n H 5.149346 0.541433 -0.794123\n H 4.450056 -1.511087 -3.002541\n H 6.011892 -1.477953 -2.038142\n H 4.898354 0.652658 -3.706229"
  },
  {
    "path": "test/qm7/5910.xyz",
    "content": "18\ncharge = 0\n C 1.636254 -0.243855 -0.915077\n O 2.847257 -0.849232 -0.552322\n C 3.001473 -1.064865 0.835190\n C 2.188987 -2.248965 1.330366\n C 4.472061 -1.260282 1.115106\n C 5.350069 -1.933190 0.142526\n N 5.470420 -0.494257 0.389220\n H 1.683637 -0.042058 -1.985534\n H 1.487348 0.704808 -0.381371\n H 0.772398 -0.891238 -0.721952\n H 2.674243 -0.155047 1.366453\n H 2.481851 -3.154106 0.794160\n H 1.117511 -2.091316 1.192218\n H 2.363560 -2.407387 2.397231\n H 4.689177 -1.378862 2.173886\n H 4.905186 -2.250082 -0.794242\n H 6.184269 -2.531954 0.491551\n H 5.000499 -0.005893 -0.368300"
  },
  {
    "path": "test/qm7/5911.xyz",
    "content": "20\ncharge = 0\n C 1.977884 0.253013 0.257969\n O 2.538196 -0.993886 -0.036782\n C 3.935992 -0.939142 -0.167635\n C 4.469083 -2.321798 -0.464775\n C 4.240405 -3.317483 0.660400\n C 4.785466 -4.696825 0.342992\n N 4.517422 -5.622581 1.432864\n H 0.898704 0.120340 0.340707\n H 2.185660 0.987636 -0.533526\n H 2.359949 0.654449 1.207594\n H 4.384633 -0.548833 0.761313\n H 4.208802 -0.243348 -0.976924\n H 5.541053 -2.231867 -0.675501\n H 3.997873 -2.685062 -1.384955\n H 3.172651 -3.397407 0.877530\n H 4.718559 -2.943539 1.575985\n H 5.855764 -4.610273 0.089392\n H 4.285410 -5.080103 -0.553144\n H 4.999757 -5.324759 2.272644\n H 4.860627 -6.548423 1.210533"
  },
  {
    "path": "test/qm7/5912.xyz",
    "content": "18\ncharge = 0\n C 4.452103 0.703713 0.791304\n O 3.338977 -0.089152 0.461480\n C 3.406325 -0.773549 -0.697788\n C 4.401456 -0.804908 -1.581967\n C 4.330768 -1.611319 -2.837515\n C 4.395102 -0.759427 -4.098146\n N 4.346746 -1.600272 -5.283842\n H 4.225470 1.177630 1.745027\n H 4.627536 1.474667 0.032350\n H 5.356725 0.093249 0.892156\n H 2.496353 -1.346471 -0.849068\n H 5.304049 -0.225445 -1.414081\n H 3.411818 -2.204255 -2.861839\n H 5.162188 -2.329486 -2.864648\n H 5.286878 -0.112955 -4.045936\n H 3.528139 -0.092036 -4.116328\n H 5.169091 -2.190348 -5.331481\n H 4.340955 -1.036556 -6.124297"
  },
  {
    "path": "test/qm7/5913.xyz",
    "content": "18\ncharge = 0\n C 2.070182 -0.047914 -1.483288\n O 3.412592 -0.103408 -1.065249\n C 3.731845 0.755175 -0.065691\n C 4.851509 0.656263 0.648707\n C 5.848860 -0.438165 0.456652\n C 5.143121 1.695812 1.687599\n N 5.226582 1.099027 3.016649\n H 1.389363 -0.372435 -0.687854\n H 1.971671 -0.722159 -2.333130\n H 1.792582 0.965171 -1.798590\n H 3.022179 1.565024 0.101011\n H 6.764581 -0.050682 -0.005042\n H 5.458051 -1.229132 -0.182715\n H 6.132588 -0.860056 1.423489\n H 4.398475 2.502879 1.607865\n H 6.119902 2.149691 1.477785\n H 4.315692 0.761202 3.302927\n H 5.526417 1.783009 3.699697"
  },
  {
    "path": "test/qm7/5914.xyz",
    "content": "14\ncharge = 0\n C 0.993645 -0.361855 -0.560676\n O 2.375125 -0.232227 -0.275096\n C 3.120991 0.276476 -1.258814\n C 4.444478 0.456517 -1.131025\n C 5.230602 0.118522 0.098366\n C 5.134241 1.005886 -2.245119\n N 5.725982 1.450099 -3.130712\n H 0.530510 -0.785511 0.328021\n H 0.831436 -1.033578 -1.408758\n H 0.545438 0.613302 -0.772699\n H 2.605290 0.541915 -2.178698\n H 4.575955 -0.292517 0.865142\n H 5.725352 1.006720 0.498949\n H 6.008874 -0.614360 -0.128093"
  },
  {
    "path": "test/qm7/5915.xyz",
    "content": "18\ncharge = 0\n C 4.102921 -0.756234 -0.864971\n O 3.014139 -0.226492 -0.148562\n C 3.277414 0.798518 0.687075\n C 4.451080 1.385118 0.912457\n C 4.672594 2.522157 1.865479\n C 3.424930 2.967770 2.617579\n N 5.792110 2.162128 2.735974\n H 3.707171 -1.565780 -1.476142\n H 4.868843 -1.149119 -0.187175\n H 4.557649 0.002426 -1.511609\n H 2.365716 1.113500 1.181665\n H 5.348160 1.042758 0.408641\n H 5.023839 3.379103 1.273058\n H 3.024976 2.154521 3.230651\n H 2.636507 3.308778 1.940925\n H 3.670618 3.798137 3.284046\n H 5.535433 1.362222 3.304687\n H 6.002688 2.924188 3.370532"
  },
  {
    "path": "test/qm7/5916.xyz",
    "content": "14\ncharge = 0\n C 3.617989 -1.089857 -0.281240\n O 2.773380 -0.022552 0.088707\n C 3.298795 0.917430 0.884617\n C 4.528860 0.970359 1.392376\n C 4.953343 2.099449 2.284332\n C 6.085505 2.846649 1.744535\n N 6.984568 3.420544 1.315635\n H 3.027988 -1.741526 -0.922524\n H 3.953451 -1.647614 0.599634\n H 4.491654 -0.725464 -0.831598\n H 2.566138 1.691537 1.093671\n H 5.267440 0.207843 1.179207\n H 5.247065 1.733878 3.275111\n H 4.126725 2.798614 2.440458"
  },
  {
    "path": "test/qm7/5917.xyz",
    "content": "18\ncharge = 0\n C 1.434170 0.935146 -0.178119\n O 2.752634 0.711377 0.256010\n C 2.920034 0.210922 1.503132\n C 1.934056 -0.082563 2.352758\n C 4.370465 0.016799 1.803848\n C 5.012401 -1.090880 0.976963\n N 6.421139 -1.212781 1.322795\n H 1.503909 1.333910 -1.189046\n H 0.923924 1.659554 0.466014\n H 0.857891 0.003656 -0.191105\n H 0.887513 0.052735 2.119449\n H 2.181835 -0.475342 3.328621\n H 4.498920 -0.209225 2.863241\n H 4.894873 0.959138 1.603068\n H 4.828451 -0.894945 -0.088609\n H 4.520739 -2.038190 1.218057\n H 6.925425 -0.382301 1.034576\n H 6.840718 -1.992599 0.832536"
  },
  {
    "path": "test/qm7/5918.xyz",
    "content": "18\ncharge = 0\n C 0.978897 1.068267 0.306711\n O 2.264931 0.733259 -0.148553\n C 2.974496 -0.148190 0.584688\n C 2.531984 -0.771209 1.678267\n C 4.357617 -0.306566 0.000900\n C 5.048166 -1.602681 0.401225\n N 5.123124 0.898079 0.312220\n H 0.582999 1.798699 -0.397084\n H 1.017182 1.509264 1.308808\n H 0.322695 0.190713 0.329012\n H 1.543841 -0.612765 2.085877\n H 3.170909 -1.473495 2.192232\n H 4.217080 -0.310324 -1.086340\n H 5.249938 -1.628224 1.475498\n H 4.452257 -2.481125 0.142465\n H 6.008664 -1.678070 -0.114522\n H 6.018466 0.873772 -0.161015\n H 5.310965 0.933697 1.308121"
  },
  {
    "path": "test/qm7/5919.xyz",
    "content": "14\ncharge = 0\n C 1.337815 -0.091561 -0.424243\n O 2.696518 0.152327 -0.136853\n C 2.997858 1.311732 0.472593\n C 2.152612 2.288721 0.793523\n C 4.475163 1.383072 0.746139\n C 4.923284 0.363671 1.686603\n N 5.284676 -0.429053 2.435693\n H 1.294374 -1.077965 -0.881317\n H 0.944386 0.654852 -1.122029\n H 0.738318 -0.082809 0.491410\n H 1.094297 2.240157 0.581630\n H 2.523080 3.172312 1.292843\n H 4.731719 2.365516 1.144554\n H 5.025489 1.246027 -0.190534"
  },
  {
    "path": "test/qm7/5920.xyz",
    "content": "14\ncharge = 0\n C 1.709309 -0.899440 -1.431472\n O 1.616114 -0.731146 -0.026452\n C 2.589249 -1.297016 0.728484\n C 2.363154 -1.724715 1.974601\n C 1.042554 -1.697262 2.651317\n C 3.909684 -1.361669 0.172265\n N 4.962615 -1.415849 -0.292885\n H 0.863680 -0.361057 -1.854874\n H 1.643876 -1.956863 -1.705156\n H 2.640595 -0.481016 -1.823191\n H 3.222412 -2.094003 2.522703\n H 0.800381 -2.682100 3.061199\n H 0.249678 -1.392068 1.970056\n H 1.056510 -1.000606 3.496003"
  },
  {
    "path": "test/qm7/5921.xyz",
    "content": "14\ncharge = 0\n C 2.317241 -0.997584 0.040698\n O 2.124052 0.391294 0.194184\n C 2.654233 1.153657 -0.854139\n C 2.266701 2.587282 -0.649224\n C 1.627545 3.301305 -1.560182\n C 4.127717 1.029613 -0.908913\n N 5.271914 0.924692 -0.947156\n H 1.838240 -1.476306 0.893337\n H 3.381899 -1.257966 0.032540\n H 1.852663 -1.361692 -0.884640\n H 2.270127 0.805265 -1.825504\n H 2.548921 3.009700 0.310141\n H 1.345399 2.879950 -2.519694\n H 1.365608 4.337040 -1.381107"
  },
  {
    "path": "test/qm7/5922.xyz",
    "content": "20\ncharge = 0\n C 2.810297 -1.120757 0.565728\n O 2.559210 0.153928 0.043490\n C 2.946637 0.327808 -1.307554\n C 2.172658 1.523171 -1.820217\n C 4.457352 0.491413 -1.432489\n C 4.967741 0.549159 -2.861293\n N 6.423418 0.501466 -2.877262\n H 2.369923 -1.152834 1.563033\n H 3.881461 -1.341179 0.654935\n H 2.346328 -1.904574 -0.049917\n H 2.642967 -0.567738 -1.876412\n H 2.464123 2.422600 -1.271750\n H 1.102448 1.366997 -1.675763\n H 2.357641 1.690136 -2.882622\n H 4.960135 -0.345473 -0.939762\n H 4.749349 1.400298 -0.891763\n H 4.556277 1.434197 -3.369174\n H 4.599342 -0.325739 -3.409256\n H 6.803654 1.307623 -2.394990\n H 6.770920 0.540308 -3.827362"
  },
  {
    "path": "test/qm7/5923.xyz",
    "content": "18\ncharge = 0\n C 2.880880 0.664870 0.108601\n O 2.175699 -0.457682 -0.357075\n C 2.889487 -1.529794 -0.790619\n C 1.940731 -2.594126 -1.227017\n C 4.225536 -1.585884 -0.798811\n C 5.063484 -2.729896 -1.262079\n N 5.956514 -2.294968 -2.333119\n H 2.130167 1.395753 0.406122\n H 3.514705 1.093250 -0.675581\n H 3.506790 0.413711 0.972085\n H 1.360772 -2.954275 -0.372867\n H 2.450243 -3.440406 -1.681128\n H 1.230676 -2.179307 -1.946770\n H 4.794365 -0.725825 -0.464484\n H 4.433827 -3.588077 -1.531569\n H 5.699440 -3.066734 -0.434298\n H 5.414019 -2.007588 -3.138828\n H 6.558475 -3.054401 -2.627572"
  },
  {
    "path": "test/qm7/5924.xyz",
    "content": "14\ncharge = 0\n C 2.947260 -0.285238 1.299803\n O 2.232251 -0.045932 0.104805\n C 2.918716 0.202582 -1.013607\n C 2.011481 0.430780 -2.166960\n C 4.266440 0.239126 -1.074564\n C 4.948941 0.506573 -2.282073\n N 5.529565 0.722832 -3.256013\n H 2.198812 -0.460195 2.069628\n H 3.557196 0.581596 1.571492\n H 3.587271 -1.167457 1.203238\n H 1.379169 -0.447777 -2.316710\n H 2.571335 0.631355 -3.077940\n H 1.351864 1.275661 -1.954264\n H 4.883520 0.065713 -0.203554"
  },
  {
    "path": "test/qm7/5925.xyz",
    "content": "20\ncharge = 0\n C 1.621614 0.026066 0.073908\n O 2.917917 -0.501367 0.007043\n C 3.090914 -1.876383 0.365241\n C 2.528918 -2.176215 1.747450\n C 2.466054 -2.783376 -0.687320\n C 4.607644 -2.056252 0.342688\n N 5.255680 -1.192015 1.311507\n H 1.675576 1.037725 -0.330788\n H 1.246542 0.085828 1.102382\n H 0.902899 -0.543985 -0.527584\n H 1.441405 -2.079060 1.767660\n H 2.969009 -1.510930 2.490274\n H 2.772653 -3.203313 2.027938\n H 1.377610 -2.698210 -0.699281\n H 2.707960 -3.828358 -0.479602\n H 2.844171 -2.530629 -1.680335\n H 4.937444 -1.887157 -0.694313\n H 4.834084 -3.097380 0.591723\n H 5.060869 -0.227321 1.071752\n H 6.259027 -1.316376 1.283858"
  },
  {
    "path": "test/qm7/5926.xyz",
    "content": "16\ncharge = 0\n C 2.575947 0.423881 1.129550\n O 2.262151 -0.044562 -0.162697\n C 2.770185 0.703110 -1.245345\n C 2.359163 -0.057519 -2.497908\n C 2.240088 2.135236 -1.271604\n C 4.251327 0.742596 -1.174376\n N 5.398991 0.779160 -1.114684\n H 2.220537 -0.336868 1.823511\n H 2.074085 1.369870 1.359583\n H 3.657112 0.547029 1.262997\n H 1.269558 -0.079332 -2.551388\n H 2.730793 -1.081090 -2.452979\n H 2.753338 0.427077 -3.391576\n H 1.148821 2.103993 -1.280622\n H 2.587790 2.648594 -2.169043\n H 2.574486 2.708423 -0.406711"
  },
  {
    "path": "test/qm7/5927.xyz",
    "content": "20\ncharge = 0\n C 2.518249 -1.324987 1.246243\n O 3.553816 -0.504919 1.711750\n C 3.357920 0.878874 1.470564\n C 2.377447 1.489279 2.455334\n C 4.736857 1.534495 1.492173\n C 5.433858 1.418274 2.843894\n N 5.502729 0.978416 0.384640\n H 2.823172 -2.359141 1.411560\n H 2.341324 -1.174823 0.172402\n H 1.575523 -1.153597 1.781153\n H 2.973361 1.001889 0.447070\n H 2.697821 1.314633 3.484001\n H 1.379418 1.063836 2.334400\n H 2.295669 2.566988 2.293619\n H 4.572610 2.596519 1.272290\n H 5.548324 0.369504 3.126905\n H 4.886096 1.930420 3.639127\n H 6.428386 1.868873 2.790240\n H 5.579705 -0.024219 0.517501\n H 6.444504 1.351186 0.385624"
  },
  {
    "path": "test/qm7/5928.xyz",
    "content": "16\ncharge = 0\n C 1.442839 1.085414 -0.355781\n O 2.786532 0.914840 -0.724486\n C 2.993902 -0.023579 -1.754570\n C 2.527825 0.470849 -3.110479\n C 4.499227 -0.294947 -1.724234\n C 4.901982 -1.338135 -2.649626\n N 5.203220 -2.169090 -3.384816\n H 1.433060 1.724983 0.526693\n H 0.973376 0.125099 -0.102779\n H 0.851606 1.568334 -1.142490\n H 2.467473 -0.958296 -1.505739\n H 3.017038 1.416969 -3.355627\n H 1.448024 0.625125 -3.126932\n H 2.768987 -0.259099 -3.885905\n H 4.789268 -0.585249 -0.711541\n H 5.036841 0.626782 -1.966108"
  },
  {
    "path": "test/qm7/5929.xyz",
    "content": "12\ncharge = 0\n C 2.317779 0.100754 -1.132642\n O 2.162626 -0.038033 0.264629\n C 2.716123 1.024763 0.985565\n C 2.333331 0.923548 2.388943\n C 2.017967 0.869131 3.542359\n C 4.191403 1.064359 0.855770\n N 5.330191 1.098498 0.708959\n H 1.816262 -0.753038 -1.584325\n H 3.374255 0.094265 -1.423318\n H 1.850610 1.026515 -1.491838\n H 2.347548 1.987819 0.592568\n H 1.738525 0.810709 4.568320"
  },
  {
    "path": "test/qm7/5930.xyz",
    "content": "18\ncharge = 0\n C 1.037425 0.751045 1.019802\n O 2.432428 0.730059 0.906975\n C 2.896432 1.578360 -0.116714\n C 4.373494 1.444353 -0.237377\n C 5.223292 2.461433 -0.183326\n C 6.703092 2.340029 -0.330547\n N 7.177429 3.209058 -1.399906\n H 0.761322 0.068887 1.824255\n H 0.551413 0.421003 0.090225\n H 0.665454 1.756378 1.263882\n H 2.622058 2.623642 0.091192\n H 2.413798 1.297382 -1.068779\n H 4.746435 0.432334 -0.384536\n H 4.848248 3.473308 -0.038934\n H 6.968362 1.279235 -0.454422\n H 7.177524 2.678863 0.598219\n H 6.827813 2.885499 -2.293567\n H 8.188204 3.197941 -1.449043"
  },
  {
    "path": "test/qm7/5931.xyz",
    "content": "14\ncharge = 0\n C 1.332785 0.224531 0.074798\n O 2.700052 -0.088685 0.127238\n C 3.021108 -1.218962 -0.621227\n C 4.471407 -1.519016 -0.543171\n C 5.346566 -0.796904 0.153959\n C 6.728924 -1.120422 0.201224\n N 7.853997 -1.365434 0.252899\n H 1.179627 1.115713 0.682325\n H 0.718713 -0.592397 0.476701\n H 1.008384 0.432463 -0.953553\n H 2.741553 -1.083541 -1.681036\n H 2.455504 -2.099812 -0.269203\n H 4.805604 -2.388494 -1.101257\n H 5.021956 0.072660 0.713895"
  },
  {
    "path": "test/qm7/5932.xyz",
    "content": "18\ncharge = 0\n C 1.606824 1.103463 2.235037\n O 2.952150 1.087336 1.849512\n C 3.104580 1.085619 0.448678\n C 4.556603 1.127033 0.085484\n C 5.097925 0.189874 -0.683224\n C 5.320600 2.303009 0.618834\n N 6.743420 2.231429 0.340883\n H 1.575595 1.106071 3.324891\n H 1.069754 0.217868 1.866608\n H 1.089715 1.999020 1.861411\n H 2.590286 1.967033 0.026046\n H 2.634875 0.192692 0.012523\n H 4.509573 -0.649217 -1.037978\n H 6.133628 0.251422 -0.994146\n H 5.076229 2.397666 1.686993\n H 4.924023 3.208732 0.140964\n H 7.161013 1.472028 0.866158\n H 7.199907 3.082934 0.640436"
  },
  {
    "path": "test/qm7/5933.xyz",
    "content": "14\ncharge = 0\n C 1.371321 0.164818 0.362447\n O 2.774445 0.120164 0.400211\n C 3.284972 -1.033564 -0.187682\n C 4.785013 -1.024960 -0.118121\n C 5.504156 -0.048524 0.429198\n C 5.419820 -2.167867 -0.694759\n N 5.895721 -3.103784 -1.168868\n H 1.063480 1.094106 0.840463\n H 0.928718 -0.680586 0.905396\n H 0.997632 0.152509 -0.669834\n H 2.975635 -1.112453 -1.242758\n H 2.907991 -1.937651 0.317896\n H 5.007206 0.809667 0.861311\n H 6.585001 -0.095496 0.451209"
  },
  {
    "path": "test/qm7/5934.xyz",
    "content": "20\ncharge = 0\n C 1.119318 2.308561 -0.808307\n O 2.508026 2.140896 -0.798930\n C 2.892448 0.818737 -1.080457\n C 4.403712 0.701531 -1.079429\n C 4.821051 -0.758771 -1.157385\n C 5.018513 1.524101 -2.206431\n N 6.469853 1.579250 -2.079811\n H 0.909624 3.353550 -0.577612\n H 0.630192 1.673832 -0.055450\n H 0.689132 2.068374 -1.791143\n H 2.492213 0.509098 -2.061566\n H 2.464804 0.135897 -0.329185\n H 4.755135 1.121191 -0.127096\n H 4.390483 -1.238080 -2.042998\n H 4.489486 -1.318887 -0.279380\n H 5.906082 -0.835732 -1.231403\n H 4.540121 2.511995 -2.222549\n H 4.782924 1.036893 -3.160339\n H 6.725569 2.150497 -1.282688\n H 6.880311 2.018748 -2.893663"
  },
  {
    "path": "test/qm7/5935.xyz",
    "content": "20\ncharge = 0\n C 1.421642 0.602664 0.760653\n O 2.759271 0.259869 0.532593\n C 3.634263 1.344850 0.714141\n C 5.051988 0.922529 0.354581\n C 5.507298 -0.219162 1.266116\n C 5.970358 2.125091 0.522891\n N 5.038453 0.552368 -1.059050\n H 0.817715 -0.290249 0.595999\n H 1.085735 1.392207 0.074228\n H 1.265166 0.951630 1.791149\n H 3.599962 1.689265 1.759535\n H 3.336448 2.181334 0.065096\n H 6.521516 -0.530414 0.999887\n H 4.843420 -1.079419 1.165184\n H 5.515304 0.082992 2.317769\n H 6.993493 1.860519 0.241679\n H 5.647547 2.946789 -0.119442\n H 5.989553 2.469091 1.559976\n H 4.361628 -0.188945 -1.201438\n H 5.944358 0.188383 -1.331527"
  },
  {
    "path": "test/qm7/5936.xyz",
    "content": "16\ncharge = 0\n C 1.212613 0.054580 -0.034713\n O 2.607324 -0.052864 0.077298\n C 3.051802 0.094150 1.394665\n C 4.574323 -0.024534 1.389849\n C 5.245798 1.080028 0.576524\n C 5.058712 -0.034124 2.765549\n N 5.432737 -0.026090 3.852855\n H 0.958745 -0.074757 -1.086499\n H 0.857669 1.038265 0.300565\n H 0.701846 -0.719227 0.553885\n H 2.617587 -0.680777 2.042768\n H 2.757112 1.073367 1.802752\n H 4.824163 -0.997864 0.952508\n H 5.030966 2.059674 1.008147\n H 4.865292 1.056062 -0.444083\n H 6.327621 0.945101 0.555329"
  },
  {
    "path": "test/qm7/5937.xyz",
    "content": "16\ncharge = 0\n C 0.910276 -0.427388 -0.262919\n O 2.310904 -0.468070 -0.281552\n C 2.841652 -0.595114 1.014930\n C 4.291636 -0.637974 0.974858\n C 5.492621 -0.677212 0.979573\n C 6.946227 -0.714067 0.940717\n N 7.525983 0.584721 1.263691\n H 0.573930 -0.327584 -1.294640\n H 0.537283 0.428288 0.317812\n H 0.483800 -1.346553 0.163468\n H 2.461392 -1.511549 1.494413\n H 2.519048 0.249973 1.644133\n H 7.242441 -1.106994 -0.044927\n H 7.299425 -1.440608 1.680637\n H 7.176387 1.285830 0.622108\n H 8.531923 0.548181 1.152548"
  },
  {
    "path": "test/qm7/5938.xyz",
    "content": "12\ncharge = 0\n C 0.938790 -0.053126 -0.065876\n O 2.344679 -0.041096 -0.050266\n C 2.844508 0.987661 0.754790\n C 4.295305 0.968690 0.746587\n C 5.499263 0.975808 0.757977\n C 6.866440 0.982767 0.769711\n N 8.021343 0.991045 0.781503\n H 0.633792 -0.876530 -0.709898\n H 0.533423 0.885214 -0.467282\n H 0.527201 -0.212873 0.939611\n H 2.496297 0.884347 1.795598\n H 2.502578 1.973654 0.399684"
  },
  {
    "path": "test/qm7/5939.xyz",
    "content": "20\ncharge = 0\n C 1.776343 -0.785694 -0.020476\n O 2.709371 -1.743477 -0.431429\n C 3.795392 -1.174752 -1.120923\n C 4.768149 -2.260198 -1.517456\n C 4.216021 -3.311956 -2.473101\n C 3.867583 -2.737329 -3.833947\n N 5.243464 -4.335321 -2.651721\n H 0.973395 -1.306942 0.501711\n H 1.349492 -0.242450 -0.875825\n H 2.225834 -0.050640 0.662662\n H 4.303410 -0.439588 -0.477265\n H 3.432329 -0.626255 -2.004300\n H 5.111202 -2.758527 -0.603393\n H 5.649866 -1.798789 -1.975009\n H 3.295513 -3.715701 -2.025861\n H 4.750404 -2.285143 -4.293986\n H 3.080345 -1.984332 -3.763391\n H 3.505521 -3.523514 -4.502674\n H 5.462666 -4.771535 -1.763536\n H 4.904491 -5.069376 -3.262391"
  },
  {
    "path": "test/qm7/5940.xyz",
    "content": "16\ncharge = 0\n C 1.680446 0.119985 0.511630\n O 2.973752 -0.101007 0.017443\n C 3.061928 -1.262972 -0.765723\n C 4.470125 -1.379151 -1.301205\n C 4.870669 -0.198293 -2.188407\n C 4.064966 -0.110378 -3.396710\n N 3.416444 -0.061787 -4.345102\n H 1.704772 1.038534 1.097982\n H 1.350563 -0.705535 1.157414\n H 0.953383 0.235557 -0.303276\n H 2.339223 -1.220014 -1.595375\n H 2.818370 -2.150924 -0.163100\n H 4.562712 -2.313992 -1.859792\n H 5.169296 -1.425804 -0.462231\n H 5.919933 -0.279458 -2.484100\n H 4.757307 0.735459 -1.631936"
  },
  {
    "path": "test/qm7/5941.xyz",
    "content": "15\ncharge = 0\n C 3.781952 0.041223 -1.046415\n O 2.752443 -0.156097 -0.106481\n C 3.125802 -0.320677 1.174334\n C 4.367672 -0.320811 1.676215\n C 4.620445 -0.510663 3.081817\n N 5.812400 -0.507912 3.543849\n N 5.999343 -0.687055 4.850430\n H 3.299072 0.153933 -2.015500\n H 4.461417 -0.817678 -1.072457\n H 4.357910 0.944125 -0.815972\n H 2.256399 -0.464054 1.808226\n H 5.238972 -0.178169 1.048198\n H 3.757426 -0.657928 3.745110\n H 5.232289 -0.826077 5.490495\n H 6.942658 -0.680361 5.178850"
  },
  {
    "path": "test/qm7/5942.xyz",
    "content": "15\ncharge = 0\n C 4.557411 -0.425759 -0.517071\n O 3.315892 0.007529 -0.005065\n C 3.342574 0.933027 0.959212\n C 4.415554 1.501413 1.521326\n C 4.323544 2.491058 2.602201\n N 3.107996 3.128893 2.750368\n N 5.264959 2.758197 3.424317\n H 4.332508 -1.157035 -1.290711\n H 5.161817 -0.894197 0.266294\n H 5.114865 0.410545 -0.951168\n H 2.336124 1.178837 1.280663\n H 5.418641 1.214172 1.231587\n H 2.637683 3.389914 1.899224\n H 3.142001 3.864540 3.439760\n H 6.062840 2.151767 3.258862"
  },
  {
    "path": "test/qm7/5943.xyz",
    "content": "15\ncharge = 0\n C 1.226750 0.263312 -0.136182\n O 2.610920 0.359884 0.078094\n C 3.045217 1.400407 0.834620\n C 2.269139 2.335940 1.389800\n C 4.502479 1.333162 0.944930\n N 5.169628 2.195415 1.604378\n N 6.486086 2.088298 1.672609\n H 1.069763 -0.618917 -0.755039\n H 0.843726 1.148273 -0.656477\n H 0.686525 0.147533 0.810034\n H 1.195002 2.348464 1.283190\n H 2.739886 3.114849 1.971758\n H 4.981233 0.496296 0.425557\n H 6.972753 2.785309 2.198556\n H 6.990092 1.341985 1.216571"
  },
  {
    "path": "test/qm7/5944.xyz",
    "content": "15\ncharge = 0\n C 1.220306 0.414873 -0.119378\n O 2.621210 0.420065 0.013352\n C 3.123663 0.276512 1.254783\n C 2.409857 0.181697 2.379210\n C 4.615277 0.197294 1.213960\n N 5.248067 0.418968 2.413263\n N 5.284360 -0.106925 0.176624\n H 1.012275 0.510388 -1.183426\n H 0.769920 1.257117 0.416518\n H 0.792785 -0.520210 0.257725\n H 1.330289 0.226508 2.393938\n H 2.915570 0.009419 3.317621\n H 4.840565 1.112151 3.017735\n H 6.250881 0.471482 2.325970\n H 4.654273 -0.301838 -0.595785"
  },
  {
    "path": "test/qm7/5945.xyz",
    "content": "15\ncharge = 0\n C 1.096591 0.172541 -0.687930\n O 1.200848 -1.182062 -1.078504\n C 2.448827 -1.681111 -1.186969\n C 2.490861 -3.081981 -1.595831\n C 1.445400 -3.758801 -2.061474\n N 3.448964 -0.937565 -0.925155\n N 4.717761 -1.476873 -1.042079\n H 1.535360 0.331441 0.299912\n H 0.030509 0.393545 -0.667652\n H 1.608055 0.826236 -1.399066\n H 3.446777 -3.577528 -1.464707\n H 0.479838 -3.284468 -2.187462\n H 1.531028 -4.806762 -2.322830\n H 5.375201 -0.711872 -1.007055\n H 4.856383 -1.980021 -1.912607"
  },
  {
    "path": "test/qm7/5946.xyz",
    "content": "17\ncharge = 0\n C 3.061660 0.235065 1.092429\n O 2.754314 0.540635 -0.243599\n C 3.073449 -0.501141 -1.149314\n C 2.403260 -0.156098 -2.462703\n C 4.556010 -0.642862 -1.305221\n N 5.145918 -1.720882 -0.992226\n N 6.496015 -1.782732 -1.094813\n H 2.764625 1.094294 1.694348\n H 4.132098 0.048091 1.239168\n H 2.509127 -0.650119 1.435852\n H 2.690230 -1.458354 -0.767479\n H 2.793602 0.787239 -2.852445\n H 1.327507 -0.045352 -2.316494\n H 2.581902 -0.939968 -3.201006\n H 5.102891 0.230798 -1.687345\n H 6.806294 -2.733794 -1.210246\n H 6.916710 -1.148020 -1.766903"
  },
  {
    "path": "test/qm7/5947.xyz",
    "content": "17\ncharge = 0\n C 3.169296 -0.622368 -0.940362\n O 2.916209 -0.422185 0.429397\n C 3.199873 0.877793 0.870345\n C 2.516660 1.071912 2.210307\n C 4.704263 1.109441 0.997412\n N 5.071334 2.429078 0.987555\n N 5.563806 0.193565 1.182386\n H 2.909637 -1.656203 -1.167326\n H 4.223509 -0.455932 -1.189823\n H 2.548463 0.042505 -1.555941\n H 2.795989 1.605181 0.145012\n H 2.881634 0.325811 2.918442\n H 1.437586 0.953485 2.101639\n H 2.730641 2.063359 2.611594\n H 4.507674 3.075986 0.464194\n H 6.064247 2.597973 0.967307\n H 5.089468 -0.705890 1.226552"
  },
  {
    "path": "test/qm7/5948.xyz",
    "content": "17\ncharge = 0\n C 3.070090 2.654110 -0.216443\n O 2.801011 1.277423 -0.142795\n C 3.237638 0.571520 -1.283261\n C 4.731850 0.477570 -1.384676\n C 5.495655 -0.098832 -0.234486\n N 5.269067 0.900694 -2.461652\n N 6.624277 0.846617 -2.569925\n H 2.675605 3.108502 0.692776\n H 2.579128 3.109420 -1.087108\n H 4.145104 2.862465 -0.283546\n H 2.855499 1.026373 -2.205942\n H 2.805549 -0.430009 -1.183072\n H 4.837896 -0.274911 0.615734\n H 6.295116 0.579165 0.082039\n H 5.967071 -1.053043 -0.502930\n H 6.897950 0.894211 -3.538266\n H 7.080384 0.082635 -2.082428"
  },
  {
    "path": "test/qm7/5949.xyz",
    "content": "17\ncharge = 0\n C 2.498678 2.463473 -2.587033\n O 3.662468 2.091857 -1.904043\n C 3.461420 1.985831 -0.516891\n C 4.775189 1.619838 0.146551\n C 5.820254 2.671288 -0.006644\n N 6.318599 3.242538 1.010073\n N 7.211216 4.252343 0.814369\n H 2.740777 2.517379 -3.648849\n H 2.131389 3.444812 -2.255406\n H 1.694183 1.728133 -2.443311\n H 2.704850 1.214757 -0.302938\n H 3.086007 2.939077 -0.113831\n H 5.125030 0.678553 -0.293578\n H 4.606462 1.451260 1.212454\n H 6.126287 2.943579 -1.024303\n H 7.833703 4.328121 1.603070\n H 7.715977 4.214241 -0.067070"
  },
  {
    "path": "test/qm7/5950.xyz",
    "content": "17\ncharge = 0\n C 1.339560 1.659010 -0.418588\n O 2.664306 2.120448 -0.442494\n C 3.455391 1.440630 -1.389878\n C 4.862281 2.010468 -1.388625\n C 4.979001 3.390640 -1.994187\n N 4.287732 4.358448 -1.323834\n N 5.677379 3.694054 -3.017954\n H 0.805121 2.227987 0.342111\n H 1.294483 0.592196 -0.161857\n H 0.845807 1.804629 -1.388660\n H 3.006111 1.530283 -2.390497\n H 3.491900 0.370413 -1.138214\n H 5.508506 1.331893 -1.948420\n H 5.223391 2.033493 -0.355145\n H 3.506766 4.063486 -0.760908\n H 4.216669 5.245645 -1.793803\n H 6.172396 2.879479 -3.365638"
  },
  {
    "path": "test/qm7/5951.xyz",
    "content": "14\ncharge = 0\n C 3.640156 0.886150 0.706123\n O 2.720765 0.328469 -0.208197\n C 3.205830 -0.531787 -1.109238\n C 4.473431 -0.940518 -1.259766\n C 4.824554 -1.880174 -2.291774\n N 6.030627 -2.266112 -2.431480\n O 6.150656 -3.166372 -3.478203\n H 3.068246 1.551212 1.349994\n H 4.414897 1.455677 0.182878\n H 4.113260 0.105153 1.309930\n H 2.414100 -0.895440 -1.756899\n H 5.274835 -0.587809 -0.622628\n H 4.046896 -2.261952 -2.957423\n H 7.088638 -3.374397 -3.476458"
  },
  {
    "path": "test/qm7/5952.xyz",
    "content": "14\ncharge = 0\n C 1.187043 -0.004829 -0.059676\n O 2.598699 -0.080001 0.025752\n C 3.243372 -0.114420 -1.141702\n C 4.571908 -0.186234 -1.235161\n C 5.182940 -0.218523 -2.574353\n N 6.542087 -0.292379 -2.576472\n O 4.545606 -0.183774 -3.612908\n H 0.812858 0.016193 0.962093\n H 0.779256 -0.878370 -0.576765\n H 0.874376 0.906033 -0.578634\n H 2.642351 -0.081458 -2.049205\n H 5.185583 -0.219914 -0.342096\n H 7.078955 -0.322074 -1.730507\n H 7.013666 -0.317761 -3.462856"
  },
  {
    "path": "test/qm7/5953.xyz",
    "content": "14\ncharge = 0\n C 1.411778 0.623594 -0.378172\n O 2.784084 0.696076 -0.081681\n C 3.156906 1.574014 0.880696\n C 2.344680 2.375777 1.572815\n C 4.612657 1.506855 1.047271\n N 5.217064 2.232234 1.893043\n O 6.573798 2.006841 1.880411\n H 1.304898 -0.123426 -1.162721\n H 1.033975 1.587858 -0.735362\n H 0.833930 0.318054 0.500949\n H 1.275636 2.399123 1.423835\n H 2.777010 3.030595 2.315420\n H 5.153185 0.805173 0.411654\n H 6.903100 2.608431 2.554263"
  },
  {
    "path": "test/qm7/5954.xyz",
    "content": "14\ncharge = 0\n C 2.211229 -0.942938 1.165093\n O 3.458849 -1.153989 0.547590\n C 3.439895 -1.637393 -0.717587\n C 2.366590 -1.935762 -1.443216\n C 4.819323 -1.828662 -1.290342\n N 5.823904 -1.489440 -0.454290\n O 4.993959 -2.253630 -2.412844\n H 2.417333 -0.558008 2.162265\n H 1.649439 -1.879771 1.242014\n H 1.616340 -0.213385 0.605594\n H 1.354180 -1.819065 -1.084801\n H 2.532300 -2.313728 -2.441839\n H 5.632188 -1.141495 0.467035\n H 6.768683 -1.594125 -0.777871"
  },
  {
    "path": "test/qm7/5955.xyz",
    "content": "14\ncharge = 0\n C 1.199106 0.366449 -1.876114\n O 1.226369 -1.039433 -1.710410\n C 2.409802 -1.589182 -1.397863\n C 2.391949 -3.038397 -1.236674\n C 1.297876 -3.778301 -1.383630\n N 3.426889 -0.825535 -1.269759\n O 4.582052 -1.527305 -0.945687\n H 0.168214 0.614831 -2.122208\n H 1.868240 0.677327 -2.681888\n H 1.503880 0.873499 -0.957599\n H 3.344621 -3.485155 -0.984517\n H 0.343462 -3.332682 -1.636023\n H 1.333865 -4.853226 -1.253674\n H 5.235966 -0.826990 -0.887144"
  },
  {
    "path": "test/qm7/5956.xyz",
    "content": "16\ncharge = 0\n C 3.031071 0.630724 -0.597610\n O 2.722102 -0.642500 -0.089129\n C 3.087926 -0.816577 1.265032\n C 2.411623 -2.081888 1.749682\n C 4.576785 -0.912668 1.401476\n N 5.198667 -0.078689 2.120865\n O 6.557923 -0.325338 2.147630\n H 2.686739 0.653833 -1.631579\n H 4.108086 0.835414 -0.575631\n H 2.518368 1.420290 -0.032020\n H 2.751173 0.044476 1.859850\n H 2.749592 -2.941178 1.166040\n H 1.330462 -1.992253 1.633083\n H 2.641807 -2.260372 2.801460\n H 5.102640 -1.709073 0.869251\n H 6.895228 0.372111 2.716802"
  },
  {
    "path": "test/qm7/5957.xyz",
    "content": "16\ncharge = 0\n C 3.460685 0.632141 -1.021651\n O 3.249345 -0.722323 -0.701116\n C 3.279509 -0.979386 0.686169\n C 2.500043 -2.250411 0.956757\n C 4.701225 -1.127012 1.232886\n N 5.634865 -1.406159 0.299272\n O 4.932094 -1.029892 2.419793\n H 3.421643 0.717998 -2.107772\n H 4.436565 0.990348 -0.670140\n H 2.678563 1.266639 -0.586695\n H 2.828178 -0.144763 1.238074\n H 2.922701 -3.082654 0.389487\n H 1.459036 -2.120975 0.657625\n H 2.541585 -2.491885 2.019252\n H 5.365609 -1.504811 -0.663778\n H 6.581654 -1.576143 0.589035"
  },
  {
    "path": "test/qm7/5958.xyz",
    "content": "16\ncharge = 0\n C 4.385196 -0.042334 1.291960\n O 3.599747 -0.765301 0.377980\n C 3.709121 -0.287530 -0.940738\n C 5.042254 -0.588724 -1.564798\n C 5.526696 -1.997925 -1.618661\n N 5.672340 0.413292 -2.031023\n O 6.866860 0.044919 -2.630024\n H 4.199771 -0.465621 2.279191\n H 4.109416 1.020640 1.299464\n H 5.456128 -0.117554 1.066384\n H 3.529584 0.793732 -0.993381\n H 2.922765 -0.799235 -1.505180\n H 4.903112 -2.639302 -0.997000\n H 6.563687 -2.062500 -1.283853\n H 5.506229 -2.365169 -2.649019\n H 7.229095 0.887902 -2.915722"
  },
  {
    "path": "test/qm7/5959.xyz",
    "content": "16\ncharge = 0\n C 1.292813 0.073525 -0.516496\n O 2.676837 0.228142 -0.368128\n C 3.011068 1.247526 0.537555\n C 4.520966 1.318516 0.663250\n C 5.111644 0.076077 1.232312\n N 5.787155 0.138161 2.300874\n O 6.256029 -1.106969 2.687569\n H 1.125660 -0.730088 -1.233920\n H 0.823176 0.992096 -0.895592\n H 0.812378 -0.192929 0.435141\n H 2.556878 1.048531 1.520530\n H 2.621622 2.214366 0.183120\n H 4.795014 2.164242 1.297639\n H 4.937639 1.495199 -0.334819\n H 4.950110 -0.876699 0.726619\n H 6.744610 -0.912886 3.491948"
  },
  {
    "path": "test/qm7/5960.xyz",
    "content": "16\ncharge = 0\n C 2.079171 0.066384 0.977579\n O 3.355940 -0.174826 0.446221\n C 3.307536 -0.626468 -0.890560\n C 4.708917 -0.878794 -1.404032\n C 5.582906 0.342051 -1.637562\n N 5.442277 1.337189 -0.732830\n O 6.360531 0.398089 -2.568238\n H 2.207382 0.397143 2.008245\n H 1.468153 -0.845610 0.969797\n H 1.548868 0.845249 0.413446\n H 2.792979 0.117168 -1.517525\n H 2.726213 -1.558122 -0.940700\n H 4.658074 -1.403869 -2.358491\n H 5.231917 -1.537098 -0.701856\n H 4.824624 1.225356 0.054921\n H 6.034690 2.144558 -0.817422"
  },
  {
    "path": "test/qm7/5961.xyz",
    "content": "18\ncharge = 0\n C 1.199735 -0.124912 -0.574653\n O 2.562122 0.127906 -0.378013\n C 3.065733 1.081165 -1.275309\n C 4.531950 1.294802 -0.972998\n N 5.087589 2.277775 -1.877287\n C 6.526177 2.261993 -2.020490\n C 5.655889 1.759373 -3.105712\n H 0.891837 -0.868884 0.160628\n H 1.003293 -0.518320 -1.582227\n H 0.596369 0.783299 -0.436152\n H 2.525749 2.034615 -1.179430\n H 2.940070 0.736617 -2.314287\n H 5.057625 0.326790 -1.029911\n H 4.635703 1.663961 0.051451\n H 7.081941 1.521540 -1.449783\n H 7.004940 3.231577 -2.104330\n H 5.629437 0.682487 -3.258593\n H 5.488040 2.354916 -3.996294"
  },
  {
    "path": "test/qm7/5962.xyz",
    "content": "18\ncharge = 0\n C 2.778619 0.240669 -0.320660\n O 2.505532 -1.088705 0.036299\n C 3.558589 -1.919248 0.280814\n C 3.024800 -3.280369 0.595492\n N 2.299618 -3.822458 -0.547997\n C 4.838841 -1.543911 0.249746\n C 6.030174 -2.412243 0.482987\n H 1.815267 0.716695 -0.499438\n H 3.385571 0.292699 -1.231501\n H 3.299675 0.771852 0.484118\n H 2.404711 -3.183451 1.501902\n H 3.847396 -3.951545 0.839477\n H 1.564113 -3.177042 -0.809473\n H 1.851925 -4.694041 -0.293242\n H 5.062759 -0.505641 0.028755\n H 5.770659 -3.459237 0.636347\n H 6.598624 -2.079350 1.357977\n H 6.714226 -2.367973 -0.370414"
  },
  {
    "path": "test/qm7/5963.xyz",
    "content": "18\ncharge = 0\n C 5.143582 1.941417 2.025940\n O 4.036249 2.696186 1.609729\n C 3.646761 2.440297 0.276603\n C 2.285822 3.099201 0.093736\n N 1.725807 2.749376 -1.198545\n C 4.647484 2.979573 -0.700297\n C 5.140511 2.305336 -1.729661\n H 5.334805 2.198656 3.068048\n H 6.040488 2.161272 1.433850\n H 4.940495 0.863691 1.956972\n H 3.528077 1.358251 0.114166\n H 2.402844 4.179937 0.269328\n H 1.630767 2.714542 0.879588\n H 2.294936 3.130435 -1.945043\n H 0.796581 3.135289 -1.299668\n H 4.946692 4.012679 -0.526816\n H 4.856041 1.273845 -1.913889\n H 5.839357 2.756227 -2.425359"
  },
  {
    "path": "test/qm7/5964.xyz",
    "content": "16\ncharge = 0\n C 2.334780 -0.466057 -0.725463\n O 2.163555 -0.540043 0.667253\n C 2.729619 0.541601 1.365123\n C 2.281048 0.424844 2.817785\n N 2.742400 1.570109 3.576765\n C 4.193820 0.562654 1.266064\n C 5.393413 0.574146 1.207894\n H 1.826672 -1.329085 -1.155128\n H 3.394416 -0.496986 -1.004832\n H 1.889468 0.451468 -1.133529\n H 2.350375 1.495555 0.966802\n H 2.617411 -0.551108 3.195319\n H 1.188595 0.417851 2.811204\n H 3.750547 1.544314 3.674558\n H 2.348542 1.560502 4.507900\n H 6.456251 0.583357 1.146346"
  },
  {
    "path": "test/qm7/5965.xyz",
    "content": "18\ncharge = 0\n C 1.070505 -0.014510 -0.396165\n O 2.429500 0.270495 -0.218166\n C 3.033727 0.780807 -1.379277\n C 4.502857 1.019223 -1.076271\n N 5.213210 -0.168955 -0.621812\n C 5.263964 1.626427 -2.214488\n C 4.784760 1.987117 -3.396996\n H 0.687699 -0.402571 0.548187\n H 0.915916 -0.768983 -1.180303\n H 0.501546 0.885769 -0.667021\n H 2.541737 1.718462 -1.680018\n H 2.929330 0.063450 -2.209804\n H 4.538746 1.734417 -0.242068\n H 5.254958 -0.850712 -1.371910\n H 4.693615 -0.593714 0.137530\n H 6.324332 1.749192 -2.007152\n H 3.739299 1.877799 -3.664331\n H 5.432498 2.417475 -4.151926"
  },
  {
    "path": "test/qm7/5966.xyz",
    "content": "16\ncharge = 0\n C 1.004875 0.254765 -0.100125\n O 2.400596 0.224598 0.024142\n C 2.823842 0.041854 1.347942\n C 4.352584 0.078094 1.352684\n N 4.924159 1.306779 0.822696\n C 4.837636 -0.176943 2.703977\n C 5.199854 -0.373054 3.830995\n H 0.771548 0.400028 -1.155038\n H 0.567427 1.079259 0.479403\n H 0.550400 -0.686005 0.238805\n H 2.466855 -0.920353 1.743676\n H 2.433588 0.841465 1.996972\n H 4.691241 -0.742668 0.707683\n H 4.743303 2.073539 1.460508\n H 4.459583 1.521828 -0.052451\n H 5.537818 -0.551785 4.824321"
  },
  {
    "path": "test/qm7/5967.xyz",
    "content": "20\ncharge = 0\n C 1.931458 0.336319 -0.837207\n O 3.098036 0.305540 -0.065479\n C 2.878344 -0.212396 1.220629\n C 4.198187 -0.182754 1.963642\n N 4.125225 -0.804455 3.269279\n C 5.442074 -1.116501 3.774072\n C 3.388725 -0.009152 4.225386\n H 2.191126 0.748327 -1.812806\n H 1.159444 0.970189 -0.377812\n H 1.511853 -0.670128 -0.976492\n H 2.511032 -1.248327 1.169327\n H 2.111282 0.384717 1.736279\n H 4.559286 0.861058 2.018761\n H 4.923120 -0.735462 1.360008\n H 5.963335 -1.775289 3.076295\n H 5.356923 -1.635550 4.731648\n H 6.068120 -0.218543 3.930035\n H 2.364922 0.155715 3.887337\n H 3.853845 0.978281 4.404262\n H 3.339883 -0.536909 5.180346"
  },
  {
    "path": "test/qm7/5968.xyz",
    "content": "15\ncharge = 0\n C 4.924070 0.896819 -0.007556\n O 3.598327 0.465019 -0.181701\n C 3.405690 -0.566685 -1.029795\n C 4.336689 -1.224989 -1.724107\n N 4.038748 -2.281293 -2.578214\n C 4.945647 -2.995196 -3.314526\n N 6.207277 -2.882108 -3.399245\n H 4.892580 1.723920 0.699291\n H 5.355110 1.243196 -0.954661\n H 5.551580 0.094249 0.398513\n H 2.353052 -0.822683 -1.094293\n H 5.383859 -0.968092 -1.658032\n H 3.074430 -2.550855 -2.668633\n H 4.458546 -3.772911 -3.905476\n H 6.578784 -2.134402 -2.817085"
  },
  {
    "path": "test/qm7/5969.xyz",
    "content": "15\ncharge = 0\n C 1.580251 0.050071 -0.024303\n O 2.922409 0.323900 0.309636\n C 3.156545 0.883172 1.516503\n C 2.228317 1.306901 2.379777\n N 4.526837 0.926048 1.719833\n C 5.259684 1.922643 2.335912\n N 4.883200 2.986744 2.903895\n H 1.605463 -0.475798 -0.976804\n H 1.006341 0.975061 -0.135182\n H 1.108013 -0.579679 0.735881\n H 1.178860 1.295057 2.131746\n H 2.513798 1.638912 3.365743\n H 5.047647 0.278964 1.150529\n H 6.327640 1.699326 2.297441\n H 3.872284 3.101190 2.860303"
  },
  {
    "path": "test/qm7/5970.xyz",
    "content": "13\ncharge = 0\n C 3.015799 -0.077746 1.231963\n O 2.308323 0.104467 0.022887\n C 3.054499 0.278314 -1.115189\n C 2.400086 0.456594 -2.280991\n N 1.052292 0.472527 -2.384908\n C 4.466257 0.270621 -1.067419\n N 5.621407 0.263053 -1.014166\n H 2.262232 -0.196903 2.008844\n H 3.642167 0.789312 1.462839\n H 3.645197 -0.972145 1.195628\n H 2.971880 0.594993 -3.188119\n H 0.487295 0.347716 -1.565351\n H 0.602427 0.607886 -3.267549"
  },
  {
    "path": "test/qm7/5971.xyz",
    "content": "19\ncharge = 0\n C 1.394135 -0.263938 0.333536\n O 2.687941 0.213320 0.586214\n C 2.962274 1.481654 0.015163\n C 2.482006 2.594791 0.938706\n N 2.621803 3.900351 0.312665\n C 4.455523 1.535383 -0.229400\n N 4.846537 0.493586 -1.160207\n H 1.316812 -1.250352 0.792664\n H 1.206206 -0.356654 -0.744141\n H 0.617013 0.379280 0.766262\n H 2.449851 1.572726 -0.952664\n H 3.006706 2.492912 1.901127\n H 1.420011 2.434242 1.141683\n H 3.582614 4.216019 0.338410\n H 2.074943 4.592993 0.806241\n H 4.960903 1.477752 0.749658\n H 4.697016 2.506426 -0.671735\n H 4.603730 -0.406095 -0.763402\n H 5.847136 0.500304 -1.308380"
  },
  {
    "path": "test/qm7/5972.xyz",
    "content": "19\ncharge = 0\n C 2.171190 -2.025807 -1.241136\n O 3.347785 -1.775917 -1.956876\n C 4.079809 -0.696396 -1.434044\n C 5.377236 -0.510574 -2.209278\n N 6.155863 0.608954 -1.711310\n C 5.128907 -0.305173 -3.698397\n N 4.339461 0.900233 -3.932931\n H 1.498108 -1.156548 -1.252397\n H 2.383093 -2.281147 -0.193279\n H 1.666805 -2.869019 -1.714277\n H 3.487596 0.232075 -1.479460\n H 4.314978 -0.876291 -0.372114\n H 5.968027 -1.427934 -2.101690\n H 6.225378 0.592006 -0.701186\n H 5.684107 1.466739 -1.980252\n H 4.673380 -1.210972 -4.113615\n H 6.104696 -0.172561 -4.171437\n H 3.350090 0.695471 -3.878247\n H 4.512091 1.268280 -4.857975"
  },
  {
    "path": "test/qm7/5973.xyz",
    "content": "17\ncharge = 0\n C 1.529833 1.808003 -2.456064\n O 2.879745 1.436883 -2.372194\n C 3.077220 0.280018 -1.599667\n C 4.548300 -0.053032 -1.603463\n N 5.007600 -0.253990 -2.951325\n C 6.259944 -0.715903 -3.235905\n N 7.139059 -1.198175 -2.454655\n H 1.472419 2.703283 -3.074926\n H 1.114569 2.033352 -1.464581\n H 0.922803 1.015844 -2.915023\n H 2.500418 -0.558149 -2.019388\n H 2.737591 0.441903 -0.566363\n H 4.692516 -0.971955 -1.025950\n H 5.108974 0.745925 -1.097559\n H 4.571407 0.336241 -3.641202\n H 6.486980 -0.674399 -4.303593\n H 6.836322 -1.180858 -1.481942"
  },
  {
    "path": "test/qm7/5974.xyz",
    "content": "14\ncharge = 0\n C 3.776148 0.860861 0.845455\n O 2.774984 0.326939 0.016069\n C 3.149469 -0.658112 -0.825419\n C 4.367551 -1.184283 -0.959272\n N 4.658684 -2.206219 -1.862395\n C 5.882242 -2.765916 -2.026992\n O 6.130947 -3.650103 -2.810891\n H 3.302435 1.632800 1.448950\n H 4.584380 1.306473 0.253140\n H 4.196719 0.091012 1.503558\n H 2.309701 -1.001996 -1.420042\n H 5.214470 -0.852038 -0.373725\n H 3.925282 -2.576110 -2.449511\n H 6.642588 -2.319400 -1.358426"
  },
  {
    "path": "test/qm7/5975.xyz",
    "content": "14\ncharge = 0\n C 1.349979 0.141835 0.159693\n O 2.735446 -0.048955 0.325788\n C 3.123901 -1.144983 1.017550\n C 2.334621 -2.069583 1.562322\n N 4.518542 -1.124441 1.053276\n C 5.364635 -2.017364 1.635126\n O 5.052763 -3.011825 2.239647\n H 1.236405 1.060496 -0.412687\n H 0.849494 0.246954 1.127173\n H 0.902095 -0.691768 -0.389906\n H 1.261438 -1.996048 1.479523\n H 2.774468 -2.898865 2.090794\n H 4.933897 -0.337502 0.580758\n H 6.418125 -1.715859 1.485134"
  },
  {
    "path": "test/qm7/5976.xyz",
    "content": "14\ncharge = 0\n C 2.796414 0.393278 0.548362\n O 2.278209 0.191404 -0.733008\n C 3.183269 0.004810 -1.748284\n C 2.566936 -0.195496 -3.030792\n O 3.173082 -0.381324 -4.078794\n C 4.538192 0.002931 -1.595590\n N 5.405722 -0.182485 -2.607999\n H 1.944751 0.520921 1.215172\n H 3.424516 1.293665 0.595784\n H 3.389036 -0.467632 0.887610\n H 1.460357 -0.170943 -3.015261\n H 4.981674 0.156115 -0.618561\n H 5.022582 -0.328456 -3.533276\n H 6.392459 -0.174999 -2.443175"
  },
  {
    "path": "test/qm7/5977.xyz",
    "content": "18\ncharge = 0\n C 3.068076 -2.970200 -0.845833\n O 4.046777 -2.853500 0.162270\n C 3.644835 -2.161027 1.328126\n C 2.979458 -3.062670 2.354788\n N 1.633496 -3.449844 1.958899\n C 4.912329 -1.539098 1.890074\n O 5.574955 -0.762498 0.927829\n H 3.551492 -3.442210 -1.702376\n H 2.699198 -1.981193 -1.150149\n H 2.223070 -3.578342 -0.515301\n H 2.956363 -1.349001 1.042484\n H 3.021968 -2.554873 3.332656\n H 3.586330 -3.968607 2.438885\n H 1.005758 -2.656561 2.013674\n H 1.267515 -4.156957 2.583396\n H 5.563357 -2.341439 2.270728\n H 4.664466 -0.882803 2.727471\n H 5.588848 -1.303276 0.129270"
  },
  {
    "path": "test/qm7/5978.xyz",
    "content": "18\ncharge = 0\n C 4.549567 2.419823 2.322788\n O 5.027886 1.146180 2.656389\n C 4.725903 0.180416 1.674859\n C 5.397660 -1.125250 2.041703\n N 6.836990 -0.986540 1.888140\n C 5.000961 -1.599937 3.441278\n O 3.607420 -1.720808 3.631224\n H 4.817212 3.097934 3.133669\n H 3.456810 2.421841 2.203441\n H 4.997952 2.784949 1.389005\n H 3.637269 0.041101 1.601758\n H 5.093546 0.506646 0.692437\n H 5.045843 -1.866758 1.314914\n H 7.310807 -1.845117 2.141611\n H 7.175593 -0.260589 2.509675\n H 5.446810 -0.925682 4.182762\n H 5.422941 -2.595821 3.606547\n H 3.255511 -0.841467 3.789080"
  },
  {
    "path": "test/qm7/5979.xyz",
    "content": "16\ncharge = 0\n C 2.060422 -1.077345 -0.601854\n O 3.202699 -0.337029 -0.266261\n C 3.030690 1.045242 -0.458481\n C 4.328815 1.733658 -0.114542\n N 5.408741 1.273938 -0.950976\n C 6.173902 2.100516 -1.693636\n O 6.074410 3.306244 -1.730218\n H 2.285321 -2.129351 -0.425871\n H 1.788857 -0.941541 -1.657570\n H 1.199916 -0.789346 0.017119\n H 2.225105 1.427202 0.186469\n H 2.756587 1.253274 -1.503557\n H 4.564387 1.555062 0.940173\n H 4.239166 2.810209 -0.265224\n H 5.559442 0.281379 -1.018222\n H 6.929153 1.548596 -2.284348"
  },
  {
    "path": "test/qm7/5980.xyz",
    "content": "15\ncharge = 0\n C 1.796966 0.178655 -0.341929\n O 1.369882 -0.433403 0.868204\n C 2.315798 -0.798779 1.730784\n C 1.764243 -1.428934 2.963732\n N 3.545630 -0.589800 1.444167\n N 4.399167 -1.025513 2.440828\n C 5.622436 -0.827416 2.176169\n H 0.885396 0.395905 -0.895419\n H 2.441060 -0.495607 -0.908646\n H 2.350933 1.095815 -0.135552\n H 0.677886 -1.463734 2.908202\n H 2.075945 -0.864468 3.843104\n H 2.165336 -2.436276 3.079737\n H 6.357750 -1.142117 2.909975\n H 5.948781 -0.357138 1.246462"
  },
  {
    "path": "test/qm7/5981.xyz",
    "content": "15\ncharge = 0\n C 4.148417 0.793620 -0.730344\n O 3.398402 -0.354484 -0.418255\n C 3.326810 -0.602353 0.961558\n C 4.623449 -1.088760 1.522423\n N 5.065086 -0.641315 2.624507\n N 6.263674 -1.250889 2.998177\n C 6.620345 -0.927059 4.169170\n H 4.118402 0.911737 -1.813287\n H 5.194504 0.703319 -0.411423\n H 3.719620 1.688397 -0.259568\n H 2.573057 -1.387168 1.089142\n H 2.997463 0.282619 1.521880\n H 5.172635 -1.852735 0.963651\n H 7.545114 -1.347096 4.553135\n H 6.030332 -0.250332 4.789935"
  },
  {
    "path": "test/qm7/5982.xyz",
    "content": "17\ncharge = 0\n C 1.214383 -1.305959 -0.631499\n O 2.544409 -0.937154 -0.399098\n C 3.452149 -1.939499 -0.772391\n C 4.846744 -1.452108 -0.440708\n N 5.841694 -2.442234 -0.786278\n N 5.884729 -3.521699 0.014114\n C 6.941077 -4.224092 0.053658\n H 0.581157 -0.476937 -0.314155\n H 0.939297 -2.203548 -0.060157\n H 1.030698 -1.506084 -1.696659\n H 3.379766 -2.154142 -1.849518\n H 3.248867 -2.874479 -0.231961\n H 4.888705 -1.175007 0.620135\n H 5.059404 -0.554884 -1.026714\n H 6.744904 -2.064581 -1.054407\n H 6.938451 -5.112956 0.672361\n H 7.844257 -3.978126 -0.514923"
  },
  {
    "path": "test/qm7/5983.xyz",
    "content": "18\ncharge = 0\n C 4.032737 -0.400719 -0.643815\n O 3.221899 -1.145267 0.234885\n C 3.205006 -0.649372 1.536389\n C 2.085250 -1.354891 2.274833\n N 1.975443 -0.810489 3.613953\n O 4.453540 -0.773910 2.175463\n C 4.940213 -2.091658 2.307736\n H 3.939524 -0.856582 -1.629273\n H 5.083265 -0.414518 -0.336777\n H 3.698158 0.643093 -0.699201\n H 3.024209 0.433724 1.539402\n H 2.261675 -2.439858 2.223504\n H 1.160595 -1.158604 1.726702\n H 2.866236 -0.872319 4.091473\n H 1.293862 -1.319704 4.159818\n H 5.985993 -2.008484 2.603963\n H 4.877432 -2.643873 1.365416\n H 4.403773 -2.654068 3.081739"
  },
  {
    "path": "test/qm7/5984.xyz",
    "content": "16\ncharge = 0\n C 5.007638 0.681420 -0.499436\n O 3.852698 -0.107055 -0.642444\n C 3.580084 -0.899242 0.487640\n C 4.532786 -2.040719 0.630541\n N 5.185478 -2.177945 1.707835\n O 5.994862 -3.286775 1.688472\n C 6.698633 -3.378509 2.909356\n H 5.112884 1.263273 -1.415050\n H 5.909064 0.073021 -0.357684\n H 4.917207 1.368138 0.353014\n H 2.567425 -1.286714 0.339452\n H 3.592338 -0.305285 1.411061\n H 4.652722 -2.741387 -0.198200\n H 7.315235 -4.273447 2.829258\n H 6.009862 -3.478508 3.752624\n H 7.336073 -2.503375 3.062641"
  },
  {
    "path": "test/qm7/5985.xyz",
    "content": "18\ncharge = 0\n C 1.271113 -0.929007 2.524279\n O 2.657397 -0.841911 2.351974\n C 3.033847 0.279103 1.596209\n C 4.537151 0.281045 1.431133\n O 4.865341 1.338175 0.564976\n C 5.273722 0.450439 2.751550\n N 6.692359 0.642552 2.465748\n H 1.066098 -1.823942 3.112507\n H 0.750011 -1.009326 1.560007\n H 0.874476 -0.053666 3.057664\n H 2.717620 1.211416 2.090342\n H 2.565326 0.257247 0.601525\n H 4.830480 -0.686066 0.988047\n H 5.794335 1.531864 0.764125\n H 5.053462 -0.395549 3.412282\n H 4.902166 1.360166 3.233924\n H 7.147075 -0.241244 2.271672\n H 7.173932 1.063986 3.247726"
  },
  {
    "path": "test/qm7/5986.xyz",
    "content": "16\ncharge = 0\n C 3.018718 -0.813904 -0.567472\n O 2.630380 -0.566871 0.765644\n C 2.816551 0.735863 1.172867\n C 2.165635 0.923932 2.515813\n O 4.231723 0.966293 1.266738\n N 4.525298 2.267898 0.966392\n C 5.748320 2.539657 1.141344\n H 2.761222 -1.849635 -0.785854\n H 4.094399 -0.671908 -0.704430\n H 2.480863 -0.155709 -1.261701\n H 2.437664 1.450599 0.428827\n H 2.584118 0.211327 3.228433\n H 1.089867 0.759580 2.438641\n H 2.346196 1.938078 2.874328\n H 6.056341 3.551541 0.908177\n H 6.469914 1.808959 1.503553"
  },
  {
    "path": "test/qm7/5987.xyz",
    "content": "16\ncharge = 0\n C 4.400880 3.079746 -1.790861\n O 5.091600 2.123781 -1.037311\n C 4.250856 1.418782 -0.165736\n C 5.071138 0.472160 0.670314\n O 5.915761 1.129714 1.599961\n N 5.172325 1.615834 2.643376\n C 5.876902 2.262726 3.470833\n H 3.918343 3.828933 -1.147732\n H 3.627490 2.617400 -2.421195\n H 5.125986 3.579940 -2.433240\n H 3.701031 2.107512 0.492539\n H 3.506412 0.835045 -0.732086\n H 5.749321 -0.096713 0.031329\n H 4.409245 -0.218530 1.201607\n H 5.362382 2.666320 4.334209\n H 6.947327 2.414171 3.340004"
  },
  {
    "path": "test/qm7/5988.xyz",
    "content": "13\ncharge = 0\n C 3.046777 0.359685 -1.182492\n O 2.416269 -0.317160 -0.112976\n C 3.186411 -0.909112 0.800892\n N 2.437428 -1.535038 1.737216\n C 4.549220 -0.914660 0.780921\n C 5.248461 -1.542337 1.824591\n N 5.780895 -2.066902 2.707719\n H 2.243348 0.772882 -1.788247\n H 3.641148 -0.331993 -1.785223\n H 3.682382 1.168636 -0.812699\n H 1.480819 -1.243086 1.831396\n H 2.905971 -1.871847 2.561283\n H 5.107869 -0.458279 -0.019961"
  },
  {
    "path": "test/qm7/5989.xyz",
    "content": "14\ncharge = 0\n C 3.210087 0.137433 0.697665\n O 2.504119 -0.874401 0.004693\n C 3.181541 -1.688634 -0.811638\n N 2.331752 -2.574922 -1.370442\n C 4.528692 -1.612667 -1.028515\n C 5.241477 -2.490715 -1.905046\n O 6.435786 -2.452060 -2.121278\n H 2.463835 0.663508 1.289307\n H 3.683860 0.832253 0.000156\n H 3.965999 -0.294436 1.357847\n H 1.359427 -2.530583 -1.131525\n H 2.656117 -3.269132 -2.013897\n H 5.110330 -0.856803 -0.522299\n H 4.631478 -3.269342 -2.424318"
  },
  {
    "path": "test/qm7/5990.xyz",
    "content": "15\ncharge = 0\n C 1.129830 -0.025700 -1.854610\n O 1.988171 0.143469 -0.735573\n C 3.035878 0.939761 -0.914958\n N 3.281076 1.528213 -2.008044\n N 4.461393 2.312551 -1.909041\n C 5.160592 2.356977 -3.190765\n C 4.358871 3.507271 -2.743569\n H 0.340638 -0.698718 -1.525520\n H 1.675711 -0.457000 -2.696178\n H 0.711039 0.933240 -2.166505\n H 3.654034 1.029513 -0.023056\n H 4.745562 1.742180 -3.981124\n H 6.241644 2.371099 -3.115840\n H 3.404936 3.665547 -3.233294\n H 4.835037 4.389106 -2.331134"
  },
  {
    "path": "test/qm7/5991.xyz",
    "content": "15\ncharge = 0\n C 2.403238 -1.268457 -0.420776\n O 2.292061 -0.219686 0.528804\n C 3.404137 0.404563 0.967282\n N 3.385336 1.243927 1.911293\n N 4.578911 0.021209 0.321201\n C 5.701612 0.922006 0.377702\n C 4.958210 0.743249 -0.889978\n H 1.403494 -1.691611 -0.505092\n H 3.105582 -2.033497 -0.087052\n H 2.717768 -0.894907 -1.398369\n H 2.445994 1.323290 2.291267\n H 6.663925 0.439306 0.503136\n H 5.549906 1.842870 0.928824\n H 5.364676 0.133297 -1.689356\n H 4.313249 1.559239 -1.201776"
  },
  {
    "path": "test/qm7/5992.xyz",
    "content": "15\ncharge = 0\n C 3.218192 1.606387 -0.107102\n O 2.002869 0.997111 -0.525598\n C 2.106719 -0.190204 -1.101222\n N 3.216744 -0.780508 -1.284853\n N 3.035508 -2.008249 -1.908319\n C 4.122446 -2.631744 -2.110577\n C 4.131786 -3.961988 -2.766158\n H 2.934400 2.558984 0.335315\n H 3.882783 1.759877 -0.959184\n H 3.729079 0.978368 0.624931\n H 1.143702 -0.602933 -1.398398\n H 5.072473 -2.186845 -1.798869\n H 3.117946 -4.271908 -3.017509\n H 4.585144 -4.711076 -2.109137\n H 4.737400 -3.936974 -3.677721"
  },
  {
    "path": "test/qm7/5993.xyz",
    "content": "17\ncharge = 0\n C 4.213365 0.326696 2.238597\n O 5.523760 0.409261 1.719826\n C 5.922033 -0.628373 0.953872\n N 5.163882 -1.617320 0.715274\n N 5.576717 -2.640196 -0.048551\n C 4.650299 -3.711095 -0.259692\n C 6.880082 -2.663422 -0.623673\n H 4.063125 1.233453 2.822577\n H 4.096789 -0.556238 2.873536\n H 3.474923 0.267906 1.433888\n H 6.938334 -0.482903 0.598211\n H 3.733513 -3.468729 0.274217\n H 5.029380 -4.668035 0.123415\n H 4.405600 -3.843196 -1.322156\n H 7.047380 -1.810876 -1.300062\n H 6.999108 -3.580723 -1.199516\n H 7.669609 -2.636210 0.143316"
  },
  {
    "path": "test/qm7/5994.xyz",
    "content": "17\ncharge = 0\n C 1.457995 0.069972 -0.063883\n O 2.856391 -0.084595 -0.104026\n C 3.418736 -0.828690 0.885311\n N 2.825088 -1.408540 1.853872\n N 4.767041 -0.908385 0.745377\n C 5.514353 -0.285621 -0.315184\n C 5.487962 -1.672510 1.734178\n H 1.197831 0.686706 -0.922624\n H 1.136621 0.576050 0.851925\n H 0.945525 -0.893759 -0.145796\n H 1.824032 -1.267231 1.836836\n H 4.845897 0.251949 -0.980522\n H 6.057435 -1.034490 -0.903295\n H 6.245992 0.425000 0.086500\n H 5.152959 -2.712927 1.754001\n H 5.340293 -1.263784 2.737280\n H 6.549270 -1.642024 1.487051"
  },
  {
    "path": "test/qm7/5995.xyz",
    "content": "15\ncharge = 0\n C 1.208652 1.205111 -0.271576\n O 2.559320 0.800287 -0.261699\n C 3.271244 1.077984 0.858552\n N 2.896174 1.658813 1.919384\n N 4.545557 0.612950 0.678782\n C 5.543506 0.726744 1.623334\n C 6.788321 0.282660 1.470726\n H 0.809425 0.900916 -1.237132\n H 1.118206 2.290866 -0.170135\n H 0.640487 0.713918 0.524197\n H 1.925352 1.940586 1.891585\n H 4.739007 0.166781 -0.201468\n H 5.208705 1.225137 2.524970\n H 7.121427 -0.216118 0.567044\n H 7.507926 0.414766 2.265527"
  },
  {
    "path": "test/qm7/5996.xyz",
    "content": "13\ncharge = 0\n C 2.875232 -0.846759 0.842069\n O 2.249800 0.286756 0.269754\n C 3.031701 1.239462 -0.307543\n N 2.495858 2.252131 -0.866919\n N 1.148586 2.355228 -0.797759\n C 4.446117 1.104093 -0.289912\n C 5.639783 0.960656 -0.262437\n H 2.069781 -1.464548 1.236004\n H 3.546416 -0.559920 1.654910\n H 3.437553 -1.411353 0.094229\n H 0.798422 2.939476 -1.538853\n H 0.644346 1.483531 -0.685409\n H 6.698605 0.852837 -0.247525"
  },
  {
    "path": "test/qm7/5997.xyz",
    "content": "12\ncharge = 0\n C 3.021621 -1.104075 -0.511520\n O 2.355860 -0.156287 0.306195\n C 3.096629 0.700842 1.022748\n N 2.574001 1.585159 1.783911\n O 1.198942 1.532858 1.763131\n C 4.520606 0.656411 0.960265\n C 5.717771 0.593113 0.885703\n H 2.232726 -1.680454 -0.990823\n H 3.651675 -1.769033 0.083684\n H 3.631336 -0.612778 -1.273259\n H 0.957668 2.239648 2.368422\n H 6.780344 0.551896 0.832133"
  },
  {
    "path": "test/qm7/5998.xyz",
    "content": "14\ncharge = 0\n C 1.975276 0.848817 0.374820\n O 3.314041 0.377425 0.242876\n C 3.496672 -0.577080 -0.670457\n O 2.618986 -1.025245 -1.364730\n C 4.912056 -1.017730 -0.729238\n C 5.135078 -2.487443 -0.759996\n N 5.341787 -1.689159 -1.946472\n H 2.006723 1.619392 1.141561\n H 1.311324 0.037425 0.675828\n H 1.620714 1.262908 -0.569763\n H 5.636949 -0.369074 -0.253079\n H 4.252567 -3.116098 -0.704628\n H 6.032518 -2.882344 -0.297274\n H 4.529910 -1.777695 -2.553949"
  },
  {
    "path": "test/qm7/5999.xyz",
    "content": "18\ncharge = 0\n C 2.568008 -3.712138 -1.372474\n O 2.434963 -2.353989 -1.724616\n C 3.180052 -1.497389 -0.922063\n O 4.558109 -1.662959 -1.037045\n C 5.075786 -1.303953 -2.306153\n C 6.557298 -1.580845 -2.299477\n N 6.797839 -3.003659 -2.129188\n H 1.864381 -4.272461 -1.987600\n H 2.322252 -3.869740 -0.313646\n H 3.581300 -4.081421 -1.558527\n H 2.955700 -1.662870 0.139967\n H 2.882509 -0.484514 -1.221636\n H 4.886560 -0.237315 -2.495216\n H 4.589282 -1.890622 -3.092559\n H 7.026266 -0.951969 -1.526676\n H 6.963666 -1.266518 -3.265746\n H 6.432198 -3.296705 -1.231312\n H 7.789822 -3.202524 -2.128114"
  },
  {
    "path": "test/qm7/6000.xyz",
    "content": "16\ncharge = 0\n C 1.356779 -0.165311 -0.127968\n O 2.773882 -0.087397 -0.240422\n C 3.308170 -0.783431 -1.254157\n O 2.651863 -1.421361 -2.033532\n C 4.805261 -0.666521 -1.262157\n C 5.439535 -1.260297 -2.503255\n N 6.888618 -1.221184 -2.380669\n H 1.092897 0.442226 0.734959\n H 1.038170 -1.197991 0.021550\n H 0.876791 0.222176 -1.027792\n H 5.191247 -1.171712 -0.370559\n H 5.069349 0.389212 -1.142218\n H 5.046905 -0.744015 -3.391093\n H 5.127782 -2.303110 -2.593295\n H 7.223120 -0.264910 -2.397986\n H 7.322350 -1.695483 -3.162196"
  },
  {
    "path": "test/qm7/6001.xyz",
    "content": "14\ncharge = 0\n C 1.132186 -0.278170 0.104798\n O 2.545413 -0.155541 0.078085\n C 3.203803 -0.930626 0.967025\n O 2.627982 -1.674510 1.729375\n C 4.638898 -0.737045 0.864929\n C 5.447415 -1.436361 1.682897\n N 6.793045 -1.384979 1.728079\n H 0.758555 0.401255 -0.659230\n H 0.735424 -0.002301 1.083549\n H 0.825529 -1.302136 -0.116412\n H 5.015989 -0.034269 0.132068\n H 4.983181 -2.119732 2.388211\n H 7.311949 -0.783229 1.115354\n H 7.306929 -1.948066 2.376572"
  },
  {
    "path": "test/qm7/6002.xyz",
    "content": "16\ncharge = 0\n C 1.332956 0.239104 -0.736410\n O 2.755851 0.191950 -0.674695\n C 3.292324 -1.028017 -0.757128\n O 2.647230 -2.033550 -0.892536\n C 4.796727 -0.988529 -0.602713\n C 5.126545 -0.885892 0.889799\n N 5.350537 -2.146870 -1.270891\n H 1.066713 1.290374 -0.653138\n H 0.893542 -0.332401 0.082397\n H 0.977463 -0.171058 -1.682375\n H 5.149459 -0.076822 -1.096462\n H 4.741704 -1.756973 1.426188\n H 4.703525 0.018078 1.333877\n H 6.210527 -0.852002 1.023338\n H 4.737978 -2.941568 -1.125155\n H 6.262810 -2.374022 -0.898086"
  },
  {
    "path": "test/qm7/6003.xyz",
    "content": "14\ncharge = 0\n C 2.935071 -2.209579 0.989257\n O 4.103002 -1.444090 0.718650\n C 3.901381 -0.122125 0.640109\n O 2.829280 0.412583 0.751512\n N 5.104156 0.537790 0.483944\n C 5.239685 1.624906 -0.444207\n C 5.969583 0.343858 -0.653029\n H 2.186812 -2.065146 0.208599\n H 2.501824 -1.923773 1.948794\n H 3.261469 -3.247128 1.015226\n H 5.769301 2.494253 -0.071356\n H 4.390147 1.835426 -1.085542\n H 7.028710 0.275562 -0.431048\n H 5.618179 -0.310136 -1.444409"
  },
  {
    "path": "test/qm7/6004.xyz",
    "content": "16\ncharge = 0\n C 1.221408 -0.134862 -0.455472\n O 2.632479 -0.090826 -0.299206\n C 3.078675 -0.579926 0.877483\n O 2.340066 -1.020806 1.730204\n N 4.429735 -0.516214 0.976406\n C 5.299974 0.009209 -0.044231\n C 5.062923 -1.001439 2.175177\n H 1.021162 0.288079 -1.438290\n H 0.725936 0.453036 0.318300\n H 0.856179 -1.161364 -0.403008\n H 4.722423 0.345251 -0.899201\n H 6.007476 -0.759155 -0.375895\n H 5.878875 0.854314 0.345139\n H 4.297925 -1.366391 2.855610\n H 5.628313 -0.200280 2.663691\n H 5.757030 -1.816225 1.941693"
  },
  {
    "path": "test/qm7/6005.xyz",
    "content": "14\ncharge = 0\n C 1.557270 -0.319610 -0.735069\n O 2.922605 -0.134319 -0.382008\n C 3.134836 0.131488 0.918710\n O 2.272334 0.215899 1.754643\n N 4.472398 0.289055 1.138615\n C 4.996866 0.571795 2.386410\n C 6.289993 0.732922 2.645627\n H 1.554070 -0.522521 -1.803835\n H 0.977186 0.578033 -0.517195\n H 1.127846 -1.159719 -0.187753\n H 5.085884 0.191434 0.346620\n H 4.234140 0.651410 3.151559\n H 7.051278 0.652622 1.877571\n H 6.613795 0.952501 3.652604"
  },
  {
    "path": "test/qm7/6006.xyz",
    "content": "16\ncharge = 0\n C 2.494118 -0.795461 0.974551\n O 2.540590 -0.060775 -0.228090\n C 2.836565 1.280373 -0.081569\n O 4.200495 1.546833 0.150157\n N 4.472127 1.591311 1.506930\n C 5.704713 1.774153 1.733215\n C 6.200323 1.866680 3.129156\n H 2.084792 -1.775845 0.730535\n H 1.844991 -0.305995 1.711200\n H 3.487429 -0.918625 1.415482\n H 2.254457 1.733146 0.731503\n H 2.615251 1.749338 -1.040875\n H 6.405955 1.865699 0.901267\n H 5.377567 1.757031 3.835275\n H 6.690683 2.829573 3.300641\n H 6.945554 1.090153 3.325843"
  },
  {
    "path": "test/qm7/6007.xyz",
    "content": "14\ncharge = 0\n C 1.106294 -0.151615 0.548777\n O 1.529685 0.575366 1.695173\n N 2.533813 1.439467 1.382074\n C 2.473264 2.896027 1.368322\n C 4.012147 2.858328 1.452929\n C 3.880076 1.335956 1.631562\n O 4.602721 0.419719 1.891148\n H 1.923411 -0.758971 0.152961\n H 0.730739 0.522219 -0.226895\n H 0.300199 -0.798250 0.894421\n H 1.987502 3.316340 2.252611\n H 2.040047 3.319674 0.460286\n H 4.438206 3.351379 2.325577\n H 4.542886 3.158961 0.551075"
  },
  {
    "path": "test/qm7/6008.xyz",
    "content": "14\ncharge = 0\n C 3.152377 -0.816019 0.431428\n O 2.124855 -0.295824 -0.404250\n N 2.649871 0.440843 -1.422500\n C 2.870863 1.780978 -1.362836\n C 3.364733 2.153978 -2.589714\n C 3.432854 0.992498 -3.395024\n C 2.979020 -0.063206 -2.641503\n H 2.636188 -1.381813 1.206200\n H 3.732915 -0.008167 0.885042\n H 3.816456 -1.477101 -0.131958\n H 2.644884 2.339903 -0.469930\n H 3.636192 3.157700 -2.876459\n H 3.766688 0.933014 -4.418933\n H 2.847196 -1.109574 -2.861684"
  },
  {
    "path": "test/qm7/6009.xyz",
    "content": "13\ncharge = 0\n C 1.857555 -0.971323 0.560547\n O 2.718172 0.062117 0.087104\n N 2.937707 0.989018 1.049184\n C 2.543307 2.271687 0.973497\n C 3.041790 2.870866 2.110846\n C 3.713340 1.841471 2.785284\n N 3.647350 0.692936 2.118444\n H 1.753948 -1.658086 -0.277889\n H 0.880946 -0.562325 0.834769\n H 2.308075 -1.482172 1.412637\n H 1.969373 2.634970 0.137596\n H 2.933899 3.902303 2.402806\n H 4.243947 1.881538 3.724274"
  },
  {
    "path": "test/qm7/6010.xyz",
    "content": "13\ncharge = 0\n C 1.777142 0.058477 1.244870\n O 1.945664 -0.331359 -0.115079\n N 2.633586 -1.501540 -0.206886\n C 3.992764 -1.622795 -0.273352\n C 4.200364 -2.966713 -0.413713\n N 3.012982 -3.643052 -0.437430\n C 2.081878 -2.731677 -0.312287\n H 1.215870 0.991044 1.207975\n H 2.744408 0.225752 1.725774\n H 1.212237 -0.695792 1.798614\n H 4.645350 -0.767418 -0.230977\n H 5.144156 -3.481695 -0.506096\n H 1.013499 -2.884722 -0.301735"
  },
  {
    "path": "test/qm7/6011.xyz",
    "content": "15\ncharge = 0\n C 2.524615 1.186048 1.791572\n O 2.357696 1.294794 0.393308\n N 3.083658 2.388692 -0.089960\n C 4.236999 2.018256 -0.910068\n C 4.293400 3.220852 -1.860170\n N 2.924496 3.745037 -1.900583\n C 2.327674 3.225038 -0.912197\n H 1.938694 0.316570 2.092003\n H 2.153799 2.077044 2.306394\n H 3.574493 1.026000 2.057099\n H 4.014005 1.085760 -1.442474\n H 5.136337 1.887058 -0.308417\n H 4.641785 2.969027 -2.862724\n H 4.954732 3.999894 -1.465065\n H 1.295427 3.417610 -0.639439"
  },
  {
    "path": "test/qm7/6012.xyz",
    "content": "16\ncharge = 0\n C 4.253410 -0.144932 -1.410765\n O 4.303362 -0.566716 -0.066672\n N 4.330399 0.539171 0.757622\n C 4.332771 0.212947 1.982831\n C 4.425485 1.225800 3.045216\n C 5.728239 1.969199 3.246737\n C 4.529247 2.681605 2.717347\n H 4.244219 -1.056545 -2.008429\n H 5.130663 0.455769 -1.668383\n H 3.347259 0.434865 -1.609925\n H 4.293920 -0.840904 2.267121\n H 3.896601 0.959757 3.953900\n H 6.525957 1.742049 2.550683\n H 6.045078 2.163397 4.263975\n H 4.519507 2.941892 1.667393\n H 4.015884 3.375135 3.371161"
  },
  {
    "path": "test/qm7/6013.xyz",
    "content": "15\ncharge = 0\n C 5.200670 -0.814453 -0.266990\n O 5.557029 0.119951 0.728894\n N 4.419958 0.611059 1.324969\n C 4.678499 1.421623 2.264549\n C 3.577222 2.084550 2.982827\n C 2.718549 3.055506 2.253041\n N 2.201541 1.759789 2.653992\n H 6.140009 -1.160522 -0.697731\n H 4.588716 -0.346988 -1.043690\n H 4.658168 -1.660858 0.163470\n H 5.708784 1.642431 2.548082\n H 3.766133 2.263259 4.037618\n H 2.953609 3.222089 1.206542\n H 2.307236 3.907072 2.784759\n H 2.206878 1.122393 1.862070"
  },
  {
    "path": "test/qm7/6014.xyz",
    "content": "14\ncharge = 0\n C 1.448434 -0.320005 0.835448\n O 2.624505 0.095774 0.172046\n N 3.025065 -0.877646 -0.704402\n C 4.093236 -0.564094 -1.311448\n C 4.643695 -1.494629 -2.302989\n C 5.434245 -1.003325 -3.433361\n O 6.064311 -1.607776 -2.323175\n H 1.183330 0.496684 1.506275\n H 1.625703 -1.230906 1.413401\n H 0.637479 -0.492427 0.122827\n H 4.616387 0.372989 -1.113665\n H 4.101954 -2.430753 -2.408418\n H 5.603697 0.065585 -3.542156\n H 5.448569 -1.579860 -4.355002"
  },
  {
    "path": "test/qm7/6015.xyz",
    "content": "16\ncharge = 0\n C 2.380061 -0.582634 0.225863\n O 3.741880 -0.209895 0.181005\n N 3.995022 0.436258 -1.000176\n C 5.222329 0.801183 -1.099729\n C 6.234202 0.538090 -0.035318\n C 5.534446 1.492638 -2.342584\n C 6.721673 1.975486 -2.703202\n H 2.240250 -1.088237 1.181123\n H 2.135144 -1.262904 -0.594165\n H 1.733391 0.297249 0.172792\n H 5.917201 0.996023 0.904434\n H 7.215819 0.922298 -0.302546\n H 6.311556 -0.535515 0.151011\n H 4.682921 1.600720 -3.008004\n H 7.603296 1.895070 -2.078290\n H 6.847099 2.475970 -3.655323"
  },
  {
    "path": "test/qm7/6016.xyz",
    "content": "14\ncharge = 0\n C 1.401806 -0.409463 0.712249\n O 2.787911 -0.259365 0.474571\n N 3.196201 -1.200342 -0.428653\n C 4.451333 -1.099422 -0.673784\n C 5.351621 -0.079632 -0.048597\n C 4.989269 -2.032478 -1.604300\n C 5.511507 -2.787737 -2.380354\n H 1.139631 0.362366 1.435310\n H 1.183786 -1.397262 1.125538\n H 0.832372 -0.266080 -0.209323\n H 4.991220 0.926636 -0.274941\n H 6.371139 -0.190457 -0.411151\n H 5.337648 -0.184615 1.038824\n H 5.954067 -3.466331 -3.070597"
  },
  {
    "path": "test/qm7/6017.xyz",
    "content": "16\ncharge = 0\n C 1.439177 -0.161003 0.270858\n O 2.832122 -0.265126 0.067638\n N 3.272998 0.823120 -0.643228\n C 4.530236 0.770702 -0.850780\n C 5.184491 1.826496 -1.583709\n C 6.495402 1.833764 -1.836040\n C 7.213917 2.897089 -2.585368\n H 1.154371 -1.047981 0.836500\n H 0.904449 -0.142255 -0.682895\n H 1.192837 0.738035 0.842673\n H 5.117579 -0.070611 -0.476818\n H 4.548804 2.636814 -1.930792\n H 7.097105 1.002790 -1.470594\n H 6.535353 3.686726 -2.912345\n H 7.713861 2.485805 -3.468634\n H 7.997706 3.350505 -1.969458"
  },
  {
    "path": "test/qm7/6018.xyz",
    "content": "18\ncharge = 0\n C 2.082681 0.916560 0.753891\n O 3.076264 -0.048457 0.486415\n N 3.713600 -0.384622 1.663569\n C 4.618968 -1.250811 1.481967\n C 5.432056 -1.753761 2.628507\n C 5.227583 -3.256486 2.803690\n C 6.906906 -1.420017 2.418421\n H 1.618514 1.139329 -0.206930\n H 2.520489 1.827553 1.172160\n H 1.330325 0.526387 1.445448\n H 4.817080 -1.642230 0.479483\n H 5.073190 -1.237712 3.524130\n H 5.541993 -3.801551 1.908345\n H 4.178976 -3.494891 2.992781\n H 5.819881 -3.628573 3.643338\n H 7.289135 -1.890899 1.507507\n H 7.505658 -1.785069 3.256580\n H 7.061471 -0.342650 2.331489"
  },
  {
    "path": "test/qm7/6019.xyz",
    "content": "16\ncharge = 0\n C 3.504459 0.528533 1.383585\n O 4.108618 0.462934 0.108258\n N 4.062909 -0.825956 -0.354096\n C 4.597627 -0.935384 -1.505131\n C 4.652011 -2.224934 -2.174860\n C 4.066112 -3.409386 -1.477151\n C 5.220958 -2.299172 -3.381632\n H 3.573979 1.571832 1.690111\n H 4.034078 -0.105096 2.100329\n H 2.455098 0.224871 1.335343\n H 5.021830 -0.061923 -2.003537\n H 3.007244 -3.245760 -1.262100\n H 4.554394 -3.569646 -0.512727\n H 4.171445 -4.309250 -2.083556\n H 5.638047 -1.421655 -3.863461\n H 5.285102 -3.237618 -3.919674"
  },
  {
    "path": "test/qm7/6020.xyz",
    "content": "14\ncharge = 0\n C 1.188368 0.344511 0.599046\n O 2.553415 0.182245 0.270185\n N 3.068604 -0.875488 0.966599\n C 4.303572 -1.049490 0.691195\n C 5.039517 -2.091613 1.300254\n C 5.724929 -2.958174 1.780729\n C 6.527456 -4.007530 2.372371\n H 0.843342 1.196903 0.014624\n H 1.066090 0.550972 1.665423\n H 0.614289 -0.546367 0.331625\n H 4.807285 -0.392763 -0.020283\n H 7.572102 -3.922946 2.063642\n H 6.163738 -4.993174 2.070173\n H 6.490992 -3.956804 3.463686"
  },
  {
    "path": "test/qm7/6021.xyz",
    "content": "16\ncharge = 0\n C 4.176938 1.505281 -0.087474\n O 4.915649 0.382819 0.342617\n N 4.079323 -0.486407 1.006827\n C 4.694138 -1.512832 1.423061\n C 3.951786 -2.577334 2.161309\n C 3.982606 -3.886766 1.432906\n C 4.528248 -4.999863 1.900932\n H 4.889056 2.149658 -0.602866\n H 3.742973 2.040313 0.762021\n H 3.379538 1.211713 -0.776100\n H 5.762616 -1.637384 1.235066\n H 2.920122 -2.237618 2.292879\n H 4.393322 -2.705875 3.155769\n H 3.522307 -3.888770 0.447086\n H 4.998765 -5.032964 2.879047\n H 4.520124 -5.919572 1.327719"
  },
  {
    "path": "test/qm7/6022.xyz",
    "content": "14\ncharge = 0\n C 1.694775 0.214440 0.767170\n O 3.007613 -0.018909 0.302283\n N 3.274860 0.820657 -0.751972\n C 4.434302 0.637820 -1.223993\n C 4.895001 1.487712 -2.366683\n C 5.358612 0.693375 -3.494891\n C 5.743113 0.024371 -4.413554\n H 1.548906 -0.474693 1.598672\n H 0.958882 0.010248 -0.015335\n H 1.578935 1.244334 1.115859\n H 5.102384 -0.121992 -0.816839\n H 5.714854 2.134782 -2.030084\n H 4.072896 2.140944 -2.670385\n H 6.080266 -0.565090 -5.233049"
  },
  {
    "path": "test/qm7/6023.xyz",
    "content": "17\ncharge = 0\n C 2.008788 -0.680995 1.615664\n O 2.953331 -0.306917 0.637684\n N 3.610871 -1.431201 0.184934\n C 4.468518 -1.152252 -0.705024\n C 5.291032 -2.227414 -1.319074\n C 6.779013 -2.053756 -1.039283\n N 7.543624 -3.055197 -1.763890\n H 1.525677 0.243626 1.931741\n H 2.495270 -1.154380 2.473496\n H 1.261698 -1.364167 1.201441\n H 4.614533 -0.115603 -1.019646\n H 5.148942 -2.227071 -2.405678\n H 4.944396 -3.192952 -0.940185\n H 6.936644 -2.067904 0.050135\n H 7.098372 -1.066821 -1.390402\n H 7.320737 -3.983002 -1.422948\n H 8.536235 -2.920683 -1.619275"
  },
  {
    "path": "test/qm7/6024.xyz",
    "content": "17\ncharge = 0\n C 2.371107 -0.573826 -2.426300\n O 3.239434 -0.107267 -1.418511\n N 3.718702 -1.185627 -0.702027\n C 4.532776 -0.832548 0.212170\n C 4.950813 0.572815 0.483153\n C 5.076798 -1.943311 1.059754\n N 6.529890 -1.983398 0.973939\n H 2.017302 0.313395 -2.951906\n H 1.521422 -1.111076 -1.995249\n H 2.895523 -1.231676 -3.125634\n H 4.120870 1.133256 0.924371\n H 5.216129 1.083698 -0.443980\n H 5.802587 0.586342 1.161589\n H 4.569903 -2.871814 0.769562\n H 4.813484 -1.735845 2.103911\n H 6.816913 -2.324298 0.064671\n H 6.911655 -2.613620 1.666880"
  },
  {
    "path": "test/qm7/6025.xyz",
    "content": "13\ncharge = 0\n C 1.485049 -0.257162 -0.854755\n O 2.875776 -0.202241 -0.575915\n N 3.267537 1.089285 -0.458912\n C 4.520018 1.180661 -0.206364\n C 5.462028 0.031496 -0.052943\n C 5.012283 2.516284 -0.068010\n N 5.475067 3.563409 0.055805\n H 1.244643 -1.316131 -0.935570\n H 1.262081 0.251700 -1.794601\n H 0.913093 0.197260 -0.043365\n H 5.125301 -0.619929 0.756820\n H 6.470436 0.380427 0.158559\n H 5.468777 -0.568360 -0.965947"
  },
  {
    "path": "test/qm7/6026.xyz",
    "content": "15\ncharge = 0\n C 1.617711 0.392941 -0.393593\n O 2.989928 0.321928 -0.090400\n N 3.264849 -0.913638 0.473731\n C 4.504689 -1.016264 0.763608\n C 5.037105 -2.204825 1.359959\n C 6.343446 -2.313290 1.665637\n N 6.954541 -3.386140 2.229935\n H 1.457523 1.378578 -0.831987\n H 1.007365 0.287430 0.508901\n H 1.331019 -0.381127 -1.112461\n H 5.179641 -0.181769 0.554497\n H 4.346899 -3.019380 1.557870\n H 7.010049 -1.481284 1.455810\n H 6.436614 -4.211465 2.466811\n H 7.935732 -3.378107 2.422772"
  },
  {
    "path": "test/qm7/6027.xyz",
    "content": "17\ncharge = 0\n C 2.891833 -0.999157 -1.917180\n O 3.564709 -0.284162 -0.904737\n N 3.914204 -1.148463 0.109472\n C 4.529065 -0.557863 1.044757\n C 5.002596 -1.302867 2.254607\n C 4.713242 -2.794619 2.203508\n N 6.404675 -0.949983 2.458872\n H 2.642197 -0.265238 -2.683446\n H 1.975838 -1.458018 -1.533932\n H 3.533200 -1.775028 -2.345325\n H 4.746610 0.510318 0.993991\n H 4.458104 -0.871541 3.106853\n H 5.229198 -3.258263 1.359515\n H 3.646449 -2.994128 2.087428\n H 5.058771 -3.269077 3.125262\n H 6.974766 -1.372789 1.734444\n H 6.731534 -1.316833 3.344419"
  },
  {
    "path": "test/qm7/6028.xyz",
    "content": "13\ncharge = 0\n C 1.470739 0.749663 0.050240\n O 2.835524 0.382288 -0.018883\n N 3.190188 -0.285035 1.119607\n C 4.411380 -0.616434 1.121680\n C 4.934782 -1.383178 2.296087\n C 6.086131 -0.734505 2.910203\n N 6.999356 -0.220950 3.382090\n H 1.259322 1.267933 -0.884259\n H 1.289178 1.418965 0.894801\n H 0.833006 -0.133567 0.137631\n H 5.078082 -0.366675 0.296340\n H 5.242291 -2.388658 1.986354\n H 4.139520 -1.492135 3.036808"
  },
  {
    "path": "test/qm7/6029.xyz",
    "content": "15\ncharge = 0\n C 2.252667 -1.158259 -0.840766\n O 2.450459 -0.423808 0.365525\n N 2.880745 -1.259903 1.361753\n C 1.924355 -1.793662 2.201452\n C 0.611183 -1.601525 2.117609\n C 4.237607 -1.295277 1.599814\n N 5.154915 -0.687372 0.978636\n H 1.900753 -0.428702 -1.569458\n H 1.498687 -1.936430 -0.700276\n H 3.190765 -1.602442 -1.183253\n H 2.360601 -2.425785 2.967583\n H 0.171267 -0.956504 1.369616\n H -0.041000 -2.088171 2.828068\n H 4.480485 -1.959815 2.430149\n H 4.763312 -0.085445 0.254959"
  },
  {
    "path": "test/qm7/6030.xyz",
    "content": "17\ncharge = 0\n C 3.866308 -0.765404 0.953316\n O 3.730246 0.427856 1.700152\n N 3.904730 1.528324 0.857446\n C 2.646091 2.228709 0.724109\n C 5.079524 2.236416 1.145512\n C 5.238063 3.521789 0.390655\n N 6.002927 1.834457 1.915953\n H 3.718842 -1.579277 1.664431\n H 4.861725 -0.841052 0.506577\n H 3.108774 -0.828887 0.165523\n H 1.900644 1.537276 0.330081\n H 2.758350 3.045418 0.013375\n H 2.289342 2.626763 1.681981\n H 4.580192 4.298559 0.789501\n H 5.010066 3.397893 -0.670423\n H 6.268308 3.850035 0.506379\n H 5.717660 0.971925 2.377442"
  },
  {
    "path": "test/qm7/6031.xyz",
    "content": "16\ncharge = 0\n C 6.155944 0.563903 -0.014788\n O 5.940082 0.058383 -1.314698\n N 4.596302 0.099489 -1.608909\n C 4.341501 -0.334656 -2.771886\n C 2.941434 -0.376568 -3.282013\n C 1.878077 -0.043505 -2.247923\n O 1.985106 1.265467 -1.747907\n H 7.228868 0.485272 0.158528\n H 5.617642 -0.026622 0.731913\n H 5.848970 1.611461 0.057853\n H 5.156239 -0.673481 -3.415717\n H 2.752952 -1.377234 -3.690599\n H 2.861647 0.314477 -4.131016\n H 1.920230 -0.782696 -1.435820\n H 0.891936 -0.121603 -2.711664\n H 2.839571 1.306203 -1.300575"
  },
  {
    "path": "test/qm7/6032.xyz",
    "content": "16\ncharge = 0\n C 3.026416 -1.346504 -1.606662\n O 3.864243 -0.731143 -0.652120\n N 3.316542 0.476608 -0.280806\n C 4.017074 1.077425 0.598018\n C 5.277801 0.551104 1.195675\n C 3.491427 2.410626 1.037796\n O 3.212608 2.442697 2.424378\n H 3.511376 -2.287019 -1.868078\n H 2.924685 -0.722234 -2.498599\n H 2.035074 -1.545657 -1.189833\n H 5.177231 -0.504940 1.450584\n H 5.539982 1.119163 2.087687\n H 6.095945 0.624930 0.472590\n H 2.614179 2.663531 0.433422\n H 4.253631 3.178764 0.875324\n H 2.502587 1.817638 2.595245"
  },
  {
    "path": "test/qm7/6033.xyz",
    "content": "14\ncharge = 0\n C 3.889548 0.729369 1.181058\n O 4.974289 0.228516 0.416505\n N 4.511019 -0.376517 -0.701312\n C 5.450055 -0.850136 -1.433655\n C 6.905391 -0.779636 -1.149832\n C 4.937336 -1.509007 -2.651810\n O 5.644407 -2.022851 -3.480544\n H 4.337459 1.198097 2.056017\n H 3.228480 -0.083654 1.488631\n H 3.324408 1.467790 0.608378\n H 7.227485 0.260735 -1.062328\n H 7.457365 -1.268418 -1.951218\n H 7.132685 -1.264393 -0.197404\n H 3.834674 -1.491394 -2.741585"
  },
  {
    "path": "test/qm7/6034.xyz",
    "content": "16\ncharge = 0\n C 1.316090 -0.443575 0.084953\n O 2.708475 -0.430316 -0.151941\n N 3.063446 0.755830 -0.742799\n C 4.299283 0.842335 -0.993216\n C 4.815776 2.092449 -1.633812\n C 5.591950 1.779901 -2.903220\n O 3.786300 3.002055 -1.915715\n H 1.105878 -1.405336 0.551930\n H 0.757648 -0.357779 -0.851295\n H 1.024713 0.366019 0.759866\n H 4.992479 0.036504 -0.748735\n H 5.513798 2.549854 -0.911676\n H 4.940292 1.297715 -3.634622\n H 6.441391 1.124222 -2.695545\n H 5.968799 2.708505 -3.334151\n H 2.976400 2.637526 -1.534502"
  },
  {
    "path": "test/qm7/6035.xyz",
    "content": "14\ncharge = 0\n C 2.092025 0.690771 0.202096\n O 3.431744 0.233983 0.122107\n N 3.515512 -1.044705 0.561268\n C 4.700466 -1.504537 0.510289\n C 4.963778 -2.892342 0.955764\n C 3.814389 -3.716437 1.456583\n O 6.097463 -3.312588 0.899988\n H 2.109962 1.715801 -0.165098\n H 1.737816 0.670643 1.235178\n H 1.437693 0.081152 -0.425078\n H 5.545314 -0.918868 0.149357\n H 3.046988 -3.806013 0.684696\n H 3.341525 -3.228176 2.311419\n H 4.180436 -4.701186 1.740119"
  },
  {
    "path": "test/qm7/6036.xyz",
    "content": "14\ncharge = 0\n C 3.334708 0.985756 -0.878784\n O 4.302897 0.021851 -0.517746\n N 3.712226 -0.965986 0.226691\n C 4.545938 -1.844967 0.601515\n C 4.074839 -3.013781 1.398053\n C 4.060298 -4.272258 0.559756\n O 4.675498 -5.266662 0.819598\n H 3.867346 1.733029 -1.466153\n H 2.898032 1.454024 0.007302\n H 2.541557 0.536915 -1.482619\n H 5.599569 -1.767760 0.327918\n H 3.048171 -2.817903 1.724255\n H 4.711187 -3.186224 2.268738\n H 3.420836 -4.212534 -0.346914"
  },
  {
    "path": "test/qm7/6037.xyz",
    "content": "14\ncharge = 0\n C 2.196808 -1.096007 -0.748744\n O 2.391217 0.198000 -0.185684\n N 2.823422 1.083555 -1.140426\n C 1.879092 1.806978 -1.851106\n C 0.564085 1.716317 -1.691017\n C 4.171490 1.315233 -1.194468\n O 4.695212 2.115832 -1.926722\n H 1.787790 -1.703857 0.057592\n H 3.146824 -1.520305 -1.085430\n H 1.490399 -1.058233 -1.581173\n H 2.350371 2.470436 -2.565969\n H 0.115914 1.063395 -0.954190\n H -0.086602 2.325903 -2.301404\n H 4.709080 0.669942 -0.479457"
  },
  {
    "path": "test/qm7/6038.xyz",
    "content": "16\ncharge = 0\n C 2.094435 3.547331 -1.276573\n O 1.996169 2.863187 -2.511989\n N 3.188234 2.222471 -2.810232\n C 3.234052 0.844883 -2.396589\n C 3.868076 2.667308 -3.916391\n C 3.446649 4.006600 -4.455363\n O 4.769740 2.012035 -4.396895\n H 2.865325 4.322827 -1.313241\n H 2.312552 2.858433 -0.454711\n H 1.118342 4.004350 -1.112844\n H 3.203237 0.773509 -1.307679\n H 4.171134 0.428473 -2.759499\n H 2.395717 0.282069 -2.819050\n H 2.434453 3.950666 -4.860645\n H 4.144968 4.281424 -5.242363\n H 3.441608 4.773845 -3.679527"
  },
  {
    "path": "test/qm7/6039.xyz",
    "content": "17\ncharge = 0\n C 1.400188 -0.516927 0.286959\n O 2.187624 0.157339 -0.671696\n N 2.766660 -0.770732 -1.546678\n C 2.084012 -0.812553 -2.815851\n C 4.141639 -0.675602 -1.531933\n N 4.862090 -1.002995 -2.515054\n C 6.287561 -0.975440 -2.329933\n H 0.956546 0.262227 0.908101\n H 2.010360 -1.181215 0.906427\n H 0.602845 -1.098445 -0.187520\n H 1.045502 -1.103988 -2.656126\n H 2.581312 -1.556179 -3.435828\n H 2.120232 0.155700 -3.327574\n H 4.523525 -0.329779 -0.563827\n H 6.700662 -1.980619 -2.460480\n H 6.598138 -0.602729 -1.342106\n H 6.746394 -0.344464 -3.096571"
  },
  {
    "path": "test/qm7/6040.xyz",
    "content": "16\ncharge = 0\n C 1.675391 1.427709 0.057060\n O 2.987504 0.970373 -0.166508\n N 3.452048 0.381089 1.002481\n C 4.639870 -0.061478 0.885336\n C 5.525349 -0.012949 -0.306417\n O 5.219231 -0.657832 1.939111\n C 4.448384 -0.750817 3.125089\n H 1.353777 1.879443 -0.881864\n H 1.647834 2.176249 0.855272\n H 1.006960 0.600702 0.316783\n H 5.023945 0.475535 -1.137066\n H 5.809675 -1.027931 -0.592659\n H 6.441879 0.527433 -0.059587\n H 5.082793 -1.257026 3.850497\n H 3.534356 -1.323265 2.951099\n H 4.170193 0.241653 3.487072"
  },
  {
    "path": "test/qm7/6041.xyz",
    "content": "15\ncharge = 0\n C 3.237840 -0.786689 -0.597545\n O 4.272505 0.166342 -0.658322\n N 4.081340 1.102908 0.343853\n C 4.996460 1.982749 0.324978\n N 4.962838 3.081961 1.165361\n C 4.394668 2.957427 2.484307\n C 5.857687 3.135288 2.309025\n H 3.433401 -1.489962 -1.407379\n H 2.260041 -0.317984 -0.743856\n H 3.243537 -1.317485 0.359717\n H 5.816987 1.953132 -0.391776\n H 4.036027 1.975750 2.774027\n H 3.786844 3.794841 2.806970\n H 6.485554 2.268971 2.495103\n H 6.318961 4.098561 2.494826"
  },
  {
    "path": "test/qm7/6042.xyz",
    "content": "17\ncharge = 0\n C 1.432128 0.699151 0.502471\n O 2.791057 0.389460 0.344471\n N 3.143970 0.615691 -0.991574\n C 4.380957 0.338659 -1.162084\n N 4.981783 0.470570 -2.366947\n C 4.202713 0.935546 -3.483868\n C 6.370051 0.156234 -2.550594\n H 1.200093 0.510605 1.551691\n H 0.802115 0.066087 -0.132157\n H 1.232171 1.750004 0.265529\n H 5.004692 -0.016220 -0.341882\n H 3.360438 0.264557 -3.681703\n H 4.837984 0.983088 -4.368155\n H 3.786697 1.928781 -3.285976\n H 6.797382 -0.177593 -1.604632\n H 6.940729 1.029286 -2.888520\n H 6.509140 -0.646107 -3.284783"
  },
  {
    "path": "test/qm7/6043.xyz",
    "content": "15\ncharge = 0\n C 5.340360 -0.804543 1.153134\n O 6.008416 -1.242297 -0.004916\n N 5.134192 -1.164692 -1.082291\n C 5.707504 -1.554138 -2.149039\n N 5.040414 -1.565625 -3.338891\n C 5.589856 -1.971682 -4.532138\n C 4.966446 -1.994672 -5.708857\n H 6.065750 -0.885108 1.963162\n H 4.472347 -1.434580 1.371876\n H 5.013916 0.235483 1.053003\n H 6.742438 -1.893312 -2.168892\n H 4.082267 -1.252070 -3.322207\n H 6.624052 -2.290326 -4.446701\n H 3.934768 -1.682324 -5.823036\n H 5.491584 -2.333124 -6.589708"
  },
  {
    "path": "test/qm7/6044.xyz",
    "content": "15\ncharge = 0\n C 1.695804 0.071958 0.090668\n O 2.665630 0.973440 -0.410817\n N 3.289764 1.624327 0.646682\n C 4.662873 1.362966 0.731641\n N 5.287766 0.453903 0.103151\n C 5.388319 2.211460 1.689828\n C 4.836552 2.979518 2.623052\n H 1.269049 -0.417753 -0.785316\n H 0.909114 0.602042 0.635597\n H 2.152442 -0.674384 0.746658\n H 3.078421 2.613588 0.583311\n H 4.652359 -0.024308 -0.535192\n H 6.465518 2.144005 1.585467\n H 3.764201 3.026319 2.777093\n H 5.451879 3.571719 3.289567"
  },
  {
    "path": "test/qm7/6045.xyz",
    "content": "13\ncharge = 0\n C 2.267408 -0.185117 -1.061961\n O 2.689770 0.209109 0.232789\n N 3.141981 -0.896954 0.934745\n C 4.477899 -0.794303 1.336456\n N 5.350949 0.008200 0.890627\n C 4.808270 -1.789573 2.321795\n C 5.041706 -2.620014 3.155769\n H 1.961239 0.734078 -1.562090\n H 1.419208 -0.873551 -1.006509\n H 3.083451 -0.656639 -1.615701\n H 2.503312 -1.108225 1.693523\n H 4.911408 0.653681 0.234224\n H 5.274109 -3.351360 3.894042"
  },
  {
    "path": "test/qm7/6046.xyz",
    "content": "14\ncharge = 0\n C 2.575332 1.206774 0.590129\n O 3.686867 0.470149 0.133660\n N 3.254287 -0.472534 -0.783214\n C 4.225900 -1.155406 -1.215933\n O 4.091129 -2.141017 -2.117664\n C 2.845554 -2.435935 -2.607348\n C 2.695112 -3.404866 -3.493205\n H 2.973458 1.928279 1.303648\n H 1.849155 0.557307 1.087991\n H 2.086095 1.734135 -0.234216\n H 5.257989 -1.016412 -0.905957\n H 2.040607 -1.827566 -2.216368\n H 3.536674 -3.984244 -3.851525\n H 1.708240 -3.628265 -3.872688"
  },
  {
    "path": "test/qm7/6047.xyz",
    "content": "14\ncharge = 0\n C 2.877907 -3.368729 -2.311622\n O 3.132549 -1.980034 -2.438118\n N 3.564271 -1.463358 -1.232652\n C 4.803732 -0.875370 -1.140520\n O 5.034699 -0.121434 -0.217954\n C 5.799610 -1.269183 -2.165696\n C 7.029178 -0.775176 -2.109742\n H 2.537346 -3.696372 -3.294100\n H 2.096186 -3.560047 -1.570146\n H 3.785074 -3.911215 -2.029978\n H 2.829294 -0.992969 -0.718826\n H 5.490494 -1.946795 -2.951257\n H 7.301926 -0.088306 -1.315893\n H 7.780533 -1.039502 -2.844003"
  },
  {
    "path": "test/qm7/6048.xyz",
    "content": "12\ncharge = 0\n C 2.049304 0.086894 -1.073725\n O 2.261789 0.313466 0.311365\n N 3.275212 1.224266 0.500527\n C 4.445957 0.813470 1.078356\n O 5.221202 1.600251 1.572596\n C 4.710404 -0.610684 0.993911\n C 5.005452 -1.773154 0.962891\n H 1.227873 -0.627275 -1.127753\n H 2.941468 -0.337455 -1.540973\n H 1.768162 1.012878 -1.584035\n H 2.948703 2.142030 0.775793\n H 5.271276 -2.804398 0.940658"
  },
  {
    "path": "test/qm7/6049.xyz",
    "content": "16\ncharge = 0\n N 1.415215 -0.074591 -0.722346\n C 2.715484 0.162019 -0.169658\n C 3.530715 -0.909932 0.523474\n C 3.955568 -0.357695 -0.806131\n O 4.952104 0.618253 -0.787107\n C 4.309640 1.877189 -0.607023\n C 3.058612 1.595679 0.223401\n H 1.428290 -0.846733 -1.375345\n H 0.745119 -0.301324 0.002932\n H 3.119148 -1.913621 0.533735\n H 4.129346 -0.638669 1.385681\n H 3.938141 -0.984173 -1.693707\n H 4.033961 2.293678 -1.585095\n H 5.023324 2.550774 -0.129372\n H 2.234266 2.259887 -0.037605\n H 3.258178 1.689258 1.293977"
  },
  {
    "path": "test/qm7/6050.xyz",
    "content": "16\ncharge = 0\n N 1.641079 -0.403697 -0.800109\n C 2.875415 -0.067354 -0.171588\n C 3.688588 -1.162870 0.440681\n C 4.195300 -0.452093 -0.778023\n C 5.117423 0.710031 -0.526641\n O 4.516420 1.453915 0.523558\n C 3.116440 1.307264 0.419948\n H 0.890528 -0.472319 -0.123769\n H 1.376235 0.289603 -1.489900\n H 3.312179 -2.166707 0.292636\n H 4.181379 -0.973837 1.388239\n H 4.228031 -0.975635 -1.724544\n H 5.214156 1.321859 -1.436048\n H 6.119227 0.430369 -0.190325\n H 2.680189 2.066588 -0.250888\n H 2.693781 1.447292 1.419684"
  },
  {
    "path": "test/qm7/6051.xyz",
    "content": "16\ncharge = 0\n N 0.958610 -0.166221 -0.161445\n C 2.374125 -0.015661 -0.120903\n C 3.428457 -0.602894 -1.117971\n C 4.356915 -0.231010 0.042963\n C 3.230848 -0.655870 0.996773\n O 4.292702 1.198498 0.070418\n C 2.883439 1.420020 -0.034531\n H 0.691170 -1.137922 -0.247705\n H 0.553120 0.337555 -0.940877\n H 3.590018 -0.095441 -2.071346\n H 3.312804 -1.679336 -1.251170\n H 5.387613 -0.562876 0.133689\n H 3.103228 -1.738046 1.049894\n H 3.206297 -0.202258 1.988951\n H 2.656302 2.008834 -0.930935\n H 2.504340 1.943718 0.848304"
  },
  {
    "path": "test/qm7/6052.xyz",
    "content": "16\ncharge = 0\n N 1.117308 0.135841 0.148544\n C 2.549785 0.063869 0.059312\n C 3.178515 -0.891748 -0.985824\n C 4.680861 -0.675368 -0.815213\n C 4.654687 0.876603 -0.800615\n C 3.145790 1.046711 -0.958985\n O 2.835442 0.084768 -2.008556\n H 0.746637 -0.669219 0.638309\n H 0.722662 0.132439 -0.785735\n H 2.989244 0.057859 1.061037\n H 2.797117 -1.894496 -1.180198\n H 5.245654 -1.081296 -1.654767\n H 5.066554 -1.112332 0.108529\n H 5.193978 1.315507 -1.640092\n H 5.033918 1.311953 0.125954\n H 2.726249 2.038808 -1.122198"
  },
  {
    "path": "test/qm7/6053.xyz",
    "content": "16\ncharge = 0\n N 0.714080 0.117606 -0.163544\n C 2.104154 0.070731 0.133389\n C 3.087627 -0.919262 -0.483366\n C 2.625978 -1.698280 -1.696923\n C 2.715905 -0.665326 -2.820990\n O 2.582336 0.610245 -2.201238\n C 3.088557 0.518526 -0.899619\n H 0.244716 -0.759102 0.020194\n H 0.568072 0.373071 -1.132358\n H 2.353427 0.354918 1.152585\n H 3.870431 -1.323618 0.145714\n H 1.601084 -2.063906 -1.577471\n H 3.266512 -2.561144 -1.885273\n H 1.926329 -0.755134 -3.570084\n H 3.687243 -0.726012 -3.329769\n H 3.881250 1.221787 -0.670047"
  },
  {
    "path": "test/qm7/6054.xyz",
    "content": "16\ncharge = 0\n N 1.076431 -0.075565 0.091506\n C 2.517728 -0.045565 0.072770\n C 3.114225 1.001844 -0.911004\n C 2.768070 0.007615 -2.047534\n C 3.172136 -0.992553 -0.958696\n O 4.562945 -0.740769 -0.761063\n C 4.591476 0.698585 -0.727155\n H 0.707410 0.732460 0.577154\n H 0.742907 -0.895649 0.582629\n H 2.996774 -0.078061 1.061837\n H 2.802032 2.045823 -0.914830\n H 3.378208 0.026356 -2.951877\n H 1.704486 -0.012069 -2.266741\n H 2.987265 -2.064519 -1.003051\n H 5.219030 1.082206 -1.537571\n H 4.993446 1.039551 0.232217"
  },
  {
    "path": "test/qm7/6055.xyz",
    "content": "16\ncharge = 0\n N 0.758017 0.087724 0.075265\n C 2.185864 0.073713 0.187728\n C 3.116691 -0.874588 -0.529372\n C 2.545724 -1.604069 -1.715404\n O 1.880600 -0.627249 -2.504340\n C 2.496854 0.633977 -2.290026\n C 3.069656 0.589996 -0.898898\n H 0.347477 -0.582268 0.713773\n H 0.470104 -0.167161 -0.862407\n H 2.516465 0.345507 1.185420\n H 3.965704 -1.306983 -0.013163\n H 1.800819 -2.363204 -1.455636\n H 3.347792 -2.092315 -2.286557\n H 1.726716 1.397152 -2.433172\n H 3.298642 0.810660 -3.020793\n H 3.880877 1.266488 -0.659018"
  },
  {
    "path": "test/qm7/6056.xyz",
    "content": "14\ncharge = 0\n N 0.869883 -0.130166 -0.383848\n C 2.251868 0.013199 -0.088939\n C 3.432191 -0.828640 -0.712079\n O 4.274820 0.314752 -0.425369\n C 3.107219 1.077442 -0.827821\n C 2.946202 0.650369 -2.287134\n C 3.173583 -0.659793 -2.205037\n H 0.431280 -0.844664 0.179974\n H 0.716979 -0.335755 -1.363807\n H 2.398466 0.100634 0.989400\n H 3.793890 -1.776330 -0.316873\n H 3.127738 2.132500 -0.562606\n H 2.713424 1.275176 -3.136700\n H 3.177166 -1.422525 -2.969850"
  },
  {
    "path": "test/qm7/6057.xyz",
    "content": "14\ncharge = 0\n N 1.060793 0.040637 -0.490369\n C 2.242486 0.050463 0.296629\n C 3.446947 0.788524 -0.196631\n O 3.480065 1.177664 -1.544580\n C 3.500092 0.038194 -2.288068\n C 3.553930 -1.083489 -1.575331\n C 3.477317 -0.726091 -0.144406\n H 0.541033 0.902428 -0.396859\n H 0.457132 -0.735829 -0.258025\n H 2.153778 0.095625 1.383132\n H 3.999703 1.459161 0.448463\n H 3.469720 0.192758 -3.356611\n H 3.608167 -2.083825 -1.974730\n H 4.025728 -1.286419 0.603077"
  },
  {
    "path": "test/qm7/6058.xyz",
    "content": "14\ncharge = 0\n N 0.855032 0.002518 -0.156789\n C 2.246995 0.090387 0.119904\n C 3.285957 -0.818979 -0.513631\n O 2.838510 -1.579110 -1.602627\n C 2.924996 -0.721885 -2.713736\n O 2.675079 0.583516 -2.242732\n C 3.187322 0.607206 -0.936063\n H 0.515701 -0.943494 -0.038709\n H 0.678654 0.271672 -1.116965\n H 2.500442 0.404670 1.130211\n H 4.109240 -1.241978 0.049773\n H 2.159694 -0.993859 -3.442621\n H 3.930186 -0.774820 -3.160096\n H 3.925072 1.375356 -0.739100"
  },
  {
    "path": "test/qm7/6059.xyz",
    "content": "13\ncharge = 0\n N 0.893048 -0.161268 -0.313607\n C 2.153392 -0.087279 0.330959\n C 3.255998 0.688564 -0.303209\n O 3.109862 1.048720 -1.649297\n N 3.077572 -0.091068 -2.433332\n C 3.247706 -1.111039 -1.689746\n C 3.360049 -0.815987 -0.257038\n H 0.422672 0.732659 -0.336475\n H 0.286518 -0.851775 0.104159\n H 2.193302 -0.050847 1.419930\n H 3.863108 1.386535 0.259368\n H 3.290880 -2.088820 -2.150391\n H 4.018093 -1.384506 0.386878"
  },
  {
    "path": "test/qm7/6060.xyz",
    "content": "16\ncharge = 0\n N 1.016769 0.254592 -0.153694\n C 2.442272 0.116317 -0.083669\n C 3.219042 -0.969240 -0.780859\n C 3.271856 0.457176 -1.268530\n C 4.522454 1.251568 -1.131259\n C 4.580459 2.483093 -0.349247\n O 5.130548 1.272503 0.150142\n H 0.563656 -0.432197 0.437687\n H 0.684035 0.100518 -1.097433\n H 2.854674 0.428995 0.870192\n H 2.667873 -1.683935 -1.381197\n H 4.099221 -1.361964 -0.284706\n H 2.728278 0.662129 -2.187627\n H 5.235392 1.139162 -1.948394\n H 3.679750 2.823391 0.155697\n H 5.306841 3.252291 -0.599212"
  },
  {
    "path": "test/qm7/6061.xyz",
    "content": "16\ncharge = 0\n N 0.945349 0.508106 0.081007\n C 2.314748 0.085762 0.117867\n C 2.880586 -0.868859 -0.905371\n C 3.248624 0.589079 -0.930927\n C 2.851987 -0.029076 1.504053\n C 2.314259 0.739887 2.619055\n O 1.998847 -0.640651 2.460629\n H 0.650637 0.710119 -0.864384\n H 0.348339 -0.222642 0.450372\n H 2.202171 -1.230785 -1.668537\n H 3.635085 -1.582661 -0.595205\n H 4.251940 0.873744 -0.636633\n H 2.826352 1.209089 -1.713382\n H 3.889767 -0.358055 1.559327\n H 1.491439 1.421316 2.428395\n H 2.953881 0.969909 3.467733"
  },
  {
    "path": "test/qm7/6062.xyz",
    "content": "18\ncharge = 0\n N 0.903468 0.678113 -0.523167\n C 2.254040 0.305277 -0.214309\n C 2.964158 -0.896205 -0.773329\n C 3.320464 0.492410 -1.240121\n C 4.618564 1.161771 -0.884001\n C 4.506292 2.677836 -0.943345\n O 3.558392 3.202558 -0.041865\n H 0.242423 0.130226 0.014980\n H 0.699100 0.517094 -1.501764\n H 2.533241 0.581256 0.797911\n H 2.419517 -1.528664 -1.465129\n H 3.671275 -1.421086 -0.140321\n H 2.950991 0.740450 -2.234499\n H 5.413293 0.838888 -1.566986\n H 4.921906 0.862299 0.125051\n H 4.276567 2.986780 -1.974796\n H 5.462410 3.134812 -0.676727\n H 2.700519 2.812485 -0.240695"
  },
  {
    "path": "test/qm7/6063.xyz",
    "content": "15\ncharge = 0\n N 1.315490 -0.084742 0.356349\n C 2.694832 0.004749 -0.018531\n C 3.257102 -0.563158 -1.286447\n C 3.092679 0.925271 -1.140762\n C 4.253796 1.812854 -0.987327\n N 5.435402 1.356978 -1.016730\n O 6.373797 2.351881 -0.793475\n H 1.118916 -0.992004 0.763406\n H 0.716080 0.011568 -0.454410\n H 3.364671 0.015037 0.835010\n H 2.567581 -1.065402 -1.955187\n H 4.269525 -0.946351 -1.286500\n H 2.258665 1.378174 -1.669184\n H 4.081369 2.877918 -0.818402\n H 7.208396 1.880847 -0.862719"
  },
  {
    "path": "test/qm7/6064.xyz",
    "content": "15\ncharge = 0\n N 1.033484 0.088080 0.010048\n C 2.455431 -0.037240 0.098375\n C 3.277031 -0.877148 -0.827544\n C 3.307482 0.631375 -0.938976\n C 4.512966 1.441751 -0.603643\n N 5.289644 1.000773 0.421658\n O 4.791334 2.443267 -1.230886\n H 0.573322 -0.782136 0.246694\n H 0.742213 0.350700 -0.921953\n H 2.816885 0.043033 1.120186\n H 2.762201 -1.407864 -1.619399\n H 4.162875 -1.376679 -0.451959\n H 2.780778 1.062557 -1.781924\n H 5.040453 0.221071 1.000239\n H 6.071611 1.571651 0.689884"
  },
  {
    "path": "test/qm7/6065.xyz",
    "content": "14\ncharge = 0\n N 1.098755 -0.037585 -0.091591\n C 2.527530 -0.114171 -0.085137\n C 3.337516 -0.787934 -1.138318\n C 3.288819 0.727471 -1.072399\n C 4.464229 1.510112 -0.654239\n O 5.219997 0.875335 0.265931\n O 4.746101 2.602592 -1.070476\n H 0.696483 -0.904729 0.244111\n H 0.743438 0.117713 -1.026835\n H 2.946608 -0.131937 0.914613\n H 2.814471 -1.239313 -1.972995\n H 4.268558 -1.262779 -0.856465\n H 2.705752 1.238697 -1.827895\n H 5.948945 1.475238 0.473886"
  },
  {
    "path": "test/qm7/6066.xyz",
    "content": "17\ncharge = 0\n N 1.125949 0.129336 -0.415439\n C 2.533464 0.034508 -0.167724\n C 3.356653 -0.753151 -1.148189\n C 3.455441 0.746289 -1.115196\n N 2.841291 1.565094 -2.121713\n C 4.696075 1.391878 -0.557449\n O 4.433214 2.713495 -0.162175\n H 0.697001 0.823551 0.183313\n H 0.660499 -0.753761 -0.251357\n H 2.868285 0.003096 0.868316\n H 2.823885 -1.186471 -1.986926\n H 4.179150 -1.347700 -0.767057\n H 1.846218 1.364969 -2.147856\n H 3.229285 1.380160 -3.038622\n H 5.495681 1.360627 -1.315956\n H 5.054065 0.839267 0.316413\n H 3.816434 3.043722 -0.832192"
  },
  {
    "path": "test/qm7/6067.xyz",
    "content": "15\ncharge = 0\n N 0.833193 0.280620 -0.042599\n C 2.181175 -0.195556 0.007048\n C 2.831048 -1.016939 -1.073002\n C 3.208768 0.427022 -0.876834\n N 4.494845 0.739850 -0.357361\n C 4.713291 1.611789 0.658124\n O 5.804479 1.974328 1.027911\n H 0.178177 -0.471846 0.131701\n H 0.612917 0.668330 -0.951044\n H 2.518159 -0.414053 1.014618\n H 2.248938 -1.256575 -1.954639\n H 3.557052 -1.764993 -0.777701\n H 2.823618 1.116908 -1.626855\n H 5.313787 0.442319 -0.867330\n H 3.771742 1.950377 1.129234"
  },
  {
    "path": "test/qm7/6068.xyz",
    "content": "16\ncharge = 0\n N 0.485512 0.362240 -0.306851\n C 1.609157 -0.499520 -0.095699\n C 2.253104 -1.339953 -1.178518\n C 2.941199 -0.130924 -0.646479\n O 4.091627 -0.343106 0.110704\n C 4.291133 0.551008 1.111265\n C 5.428072 0.615303 1.788213\n H -0.356518 -0.174081 -0.477924\n H 0.628398 0.961350 -1.109773\n H 1.638911 -0.939106 0.896334\n H 1.851407 -1.286276 -2.183461\n H 2.664609 -2.299753 -0.890853\n H 2.992064 0.747687 -1.288896\n H 3.442422 1.196311 1.327569\n H 6.261558 -0.036714 1.559158\n H 5.528047 1.327244 2.594911"
  },
  {
    "path": "test/qm7/6069.xyz",
    "content": "16\ncharge = 0\n N 0.983172 0.034834 -0.477303\n C 2.381854 -0.074213 -0.177780\n C 3.223721 -0.881805 -1.133179\n C 3.283098 0.612805 -1.163399\n O 2.648333 1.283230 -2.205098\n C 4.504407 1.352117 -0.715335\n O 4.198147 2.667550 -0.318221\n H 0.528965 0.704728 0.129853\n H 0.501734 -0.850259 -0.389027\n H 2.688103 -0.073073 0.866182\n H 2.710505 -1.355014 -1.962295\n H 4.056836 -1.441951 -0.725223\n H 1.703603 1.079046 -2.091153\n H 5.244387 1.349104 -1.529214\n H 4.951558 0.846164 0.143943\n H 3.644765 3.031249 -1.018241"
  },
  {
    "path": "test/qm7/6070.xyz",
    "content": "14\ncharge = 0\n N 0.747474 -0.211868 -0.606084\n C 2.101909 -0.234023 -0.145926\n C 3.261796 -0.834655 -0.916132\n C 3.106223 0.645568 -0.774968\n O 3.971533 1.333676 0.101324\n C 4.946269 2.042472 -0.473416\n O 5.135468 2.159632 -1.647217\n H 0.342518 -1.139670 -0.579609\n H 0.686695 0.117987 -1.560590\n H 2.189473 -0.315355 0.932937\n H 3.076791 -1.257872 -1.896486\n H 4.048929 -1.310347 -0.343823\n H 2.838725 1.221871 -1.652874\n H 5.550208 2.517875 0.312966"
  },
  {
    "path": "test/qm7/6071.xyz",
    "content": "15\ncharge = 0\n N 0.892497 0.018387 0.248947\n C 2.295632 -0.116491 -0.002840\n C 2.887660 -0.932393 -1.132674\n C 2.904381 0.563949 -1.165139\n O 4.098247 1.243320 -0.917427\n N 4.851844 1.308502 -2.070548\n C 5.935627 1.931807 -1.884714\n H 0.508270 -0.846679 0.609203\n H 0.388274 0.241214 -0.599449\n H 2.899770 -0.084879 0.898141\n H 2.213818 -1.436749 -1.815542\n H 3.831190 -1.433435 -0.954046\n H 2.250477 1.069654 -1.871259\n H 6.588176 2.033855 -2.743287\n H 6.216547 2.352917 -0.920265"
  },
  {
    "path": "test/qm7/6072.xyz",
    "content": "16\ncharge = 0\n N 1.036001 -0.038878 0.055198\n C 2.483161 -0.066347 0.047410\n C 3.060427 -1.210446 0.917617\n C 3.854029 -0.340698 1.896476\n C 4.567330 0.668814 0.988778\n C 3.101138 1.093533 0.848603\n O 2.892507 0.693639 2.223643\n H 0.659757 -0.923683 -0.261450\n H 0.684823 0.675329 -0.571233\n H 2.916194 -0.085998 -0.964203\n H 3.680901 -1.915878 0.361765\n H 2.265100 -1.750944 1.433514\n H 4.321907 -0.808603 2.761754\n H 5.108127 0.309523 0.110413\n H 5.149065 1.392620 1.557089\n H 2.781764 2.110608 0.621628"
  },
  {
    "path": "test/qm7/6073.xyz",
    "content": "16\ncharge = 0\n N 1.547058 0.201509 0.962859\n C 2.538040 -0.126606 -0.041581\n C 2.466622 -1.531909 -0.683083\n C 3.071840 -1.350786 -2.046105\n O 4.289706 -0.611430 -2.036813\n C 3.085701 0.073716 -2.372115\n C 2.491330 0.846348 -1.230012\n H 1.662305 -0.374887 1.787026\n H 0.610895 0.035829 0.610973\n H 3.517130 -0.026145 0.431013\n H 1.420796 -1.842402 -0.797844\n H 2.973412 -2.291267 -0.081291\n H 3.006278 -2.126107 -2.804086\n H 3.031927 0.442298 -3.392154\n H 1.451847 1.098312 -1.473141\n H 3.011723 1.781338 -1.013245"
  },
  {
    "path": "test/qm7/6074.xyz",
    "content": "18\ncharge = 0\n N 0.954034 -0.261358 0.141675\n C 2.371674 -0.003833 0.206489\n C 3.034802 1.155065 0.985636\n C 4.187123 0.179824 1.305904\n C 3.211097 -0.982124 1.040783\n C 3.621553 -2.266012 0.369239\n O 2.489664 -3.049010 0.053855\n H 0.475816 0.389375 -0.468889\n H 0.529378 -0.192950 1.059057\n H 2.758063 -0.004031 -0.819772\n H 2.461276 1.393359 1.886034\n H 3.262969 2.079996 0.452841\n H 4.652435 0.239510 2.289503\n H 4.968365 0.223280 0.542480\n H 2.662952 -1.214977 1.962575\n H 4.263278 -2.872052 1.016729\n H 4.200985 -2.031921 -0.538689\n H 1.774747 -2.443520 -0.183650"
  },
  {
    "path": "test/qm7/6075.xyz",
    "content": "16\ncharge = 0\n N 1.316049 0.413458 0.656827\n C 2.394286 -0.169549 -0.116478\n C 2.281336 -1.667078 -0.478648\n C 3.049923 -1.845026 -1.792547\n C 2.926867 -0.496915 -2.454756\n O 1.604188 0.031961 -2.425323\n C 2.547785 0.497069 -1.460511\n H 1.222418 -0.051783 1.551238\n H 0.439219 0.289584 0.162616\n H 3.327483 0.006422 0.434142\n H 1.226311 -1.903225 -0.631755\n H 2.650462 -2.312954 0.320375\n H 2.659299 -2.657926 -2.410068\n H 4.110756 -2.050207 -1.613397\n H 3.503834 -0.248735 -3.340644\n H 2.806364 1.549194 -1.527591"
  },
  {
    "path": "test/qm7/6076.xyz",
    "content": "14\ncharge = 0\n N 1.040577 -0.060346 -0.041154\n C 2.487923 0.093210 -0.045985\n C 3.003698 1.397822 0.519442\n C 3.714430 1.222255 1.632839\n C 3.870762 -0.227379 1.914151\n O 4.544002 -0.929731 0.858992\n C 3.131160 -0.937382 0.866473\n H 0.617179 0.487367 -0.779178\n H 0.657961 0.275718 0.835299\n H 2.839211 -0.058940 -1.072285\n H 2.803274 2.352431 0.045144\n H 4.163980 2.003912 2.232160\n H 4.040771 -0.619276 2.910797\n H 2.644781 -1.898461 1.004406"
  },
  {
    "path": "test/qm7/6077.xyz",
    "content": "18\ncharge = 0\n N 1.293025 -0.092389 -0.310668\n C 2.685976 0.089248 0.047252\n C 3.085790 1.230922 0.981329\n C 4.451071 0.798252 1.558969\n C 4.606574 -0.699883 1.214770\n C 3.222454 -1.134083 0.776372\n O 3.238366 -2.289322 -0.017857\n H 0.983146 0.603063 -0.976602\n H 0.699826 -0.010564 0.507896\n H 3.253451 0.166249 -0.888725\n H 2.339056 1.314043 1.778830\n H 3.120906 2.198981 0.477035\n H 4.488698 0.967010 2.636664\n H 5.267437 1.379825 1.127213\n H 4.993744 -1.292046 2.044860\n H 5.285453 -0.842697 0.369328\n H 2.587952 -1.295165 1.667723\n H 2.384875 -2.308026 -0.468679"
  },
  {
    "path": "test/qm7/6078.xyz",
    "content": "16\ncharge = 0\n N 0.991970 -0.001534 0.288924\n C 2.412703 -0.107578 0.051560\n C 2.963320 -1.308193 -0.689632\n C 3.988788 -0.966106 -1.464456\n C 4.257936 0.512877 -1.378988\n C 2.936563 1.052325 -0.820906\n O 2.032602 1.348864 -1.868976\n H 0.615961 -0.854196 0.681379\n H 0.510635 0.197599 -0.579207\n H 2.921807 -0.050843 1.025582\n H 2.590111 -2.316419 -0.544723\n H 4.589744 -1.649714 -2.053349\n H 4.509092 0.983701 -2.333115\n H 5.089620 0.716358 -0.692485\n H 3.041980 1.977388 -0.253504\n H 2.053357 0.606682 -2.483093"
  },
  {
    "path": "test/qm7/6079.xyz",
    "content": "16\ncharge = 0\n N 0.967747 -0.041081 -0.006921\n C 2.419717 -0.137265 -0.052066\n C 2.953329 -1.353695 -0.842749\n C 3.274049 -0.774239 -2.188943\n C 3.251048 0.556032 -2.179571\n C 2.981094 1.089865 -0.802505\n O 4.157270 1.633551 -0.222047\n H 0.575865 -0.838985 0.478481\n H 0.588486 -0.057876 -0.948151\n H 2.786251 -0.120364 0.976356\n H 2.204805 -2.150828 -0.891341\n H 3.847065 -1.799919 -0.388533\n H 3.511939 -1.384217 -3.054005\n H 3.474982 1.198573 -3.023057\n H 2.246591 1.898277 -0.774511\n H 4.893362 1.064671 -0.466138"
  },
  {
    "path": "test/qm7/6080.xyz",
    "content": "13\ncharge = 0\n N 1.140543 -0.234531 -0.196152\n C 2.504141 -0.013363 -0.031892\n C 3.292026 1.114020 -0.062283\n C 4.643286 0.688202 0.047757\n C 4.656395 -0.676152 0.147006\n N 3.347880 -1.075753 0.078402\n O 2.916726 -2.364412 0.210042\n H 0.624996 0.631733 -0.217314\n H 0.756272 -0.849571 0.509701\n H 2.935219 2.127881 -0.155220\n H 5.514172 1.324065 0.067554\n H 5.445783 -1.394804 0.285117\n H 2.735161 -2.670625 -0.688707"
  },
  {
    "path": "test/qm7/6081.xyz",
    "content": "13\ncharge = 0\n N 0.994812 -0.151636 -0.063578\n C 2.341050 0.085449 -0.057200\n C 3.120414 1.188213 -0.055573\n C 4.487060 0.711631 -0.047791\n C 4.411687 -0.636632 -0.045398\n N 5.318570 -1.659435 -0.038901\n O 3.109377 -1.041209 -0.051043\n H 0.348618 0.609643 -0.067197\n H 0.651520 -1.090450 -0.062159\n H 2.787191 2.213022 -0.059372\n H 5.385282 1.307005 -0.044579\n H 6.298015 -1.465056 -0.033298\n H 5.003625 -2.608135 -0.037529"
  },
  {
    "path": "test/qm7/6082.xyz",
    "content": "18\ncharge = 0\n N 1.084697 0.125353 0.058860\n C 2.528631 -0.004755 -0.059833\n C 3.031528 -1.409894 -0.414968\n C 2.676041 -1.769402 -1.851675\n C 3.122105 -0.662653 -2.789658\n O 2.586688 0.587768 -2.411827\n C 3.015285 0.969233 -1.121402\n H 0.695818 -0.623170 0.618999\n H 0.657397 0.073011 -0.858229\n H 2.972255 0.297912 0.896168\n H 2.620019 -2.143250 0.286100\n H 4.121692 -1.436290 -0.292990\n H 1.594066 -1.905272 -1.951393\n H 3.142695 -2.714514 -2.145218\n H 2.786197 -0.845179 -3.812587\n H 4.223183 -0.601698 -2.800934\n H 2.603681 1.963253 -0.938676\n H 4.114214 1.029458 -1.095247"
  },
  {
    "path": "test/qm7/6083.xyz",
    "content": "18\ncharge = 0\n N 0.879436 -0.185966 0.038729\n C 2.313857 -0.077363 0.037706\n C 3.067277 1.059075 0.780190\n C 4.104878 0.014079 1.241494\n C 5.350958 -0.006294 0.382141\n O 6.171025 -1.131388 0.617166\n C 3.086854 -1.092096 0.896165\n H 0.453129 0.524219 -0.543467\n H 0.510546 -0.073128 0.975719\n H 2.649195 -0.128725 -1.001940\n H 2.473488 1.436340 1.617081\n H 3.428371 1.909812 0.195010\n H 4.398808 0.075091 2.294858\n H 5.912057 0.928766 0.528327\n H 5.081869 -0.056374 -0.677135\n H 6.430515 -1.125542 1.542232\n H 2.495430 -1.381956 1.769111\n H 3.467196 -1.994360 0.415112"
  },
  {
    "path": "test/qm7/6085.xyz",
    "content": "15\ncharge = 0\n N 1.150584 0.261566 0.524572\n C 2.346622 0.044187 0.161769\n C 3.017565 -1.289855 -0.043687\n C 4.093622 -1.251671 -1.124471\n C 4.917591 0.011536 -0.979616\n O 4.072057 1.137923 -1.042462\n N 3.216527 1.126073 0.086996\n H 0.658035 -0.613484 0.686075\n H 2.258005 -2.042975 -0.260361\n H 3.476144 -1.555940 0.915965\n H 3.629751 -1.250682 -2.115147\n H 4.732229 -2.136873 -1.060702\n H 5.618472 0.134211 -1.807327\n H 5.475062 0.019242 -0.033322\n H 2.716326 2.006342 0.071228"
  },
  {
    "path": "test/qm7/6086.xyz",
    "content": "13\ncharge = 0\n N 1.112176 -0.246997 0.562003\n C 2.283611 -0.049713 0.132466\n C 3.059745 1.231745 -0.102269\n C 4.421389 0.786998 -0.632642\n C 4.360770 -0.729053 -0.674623\n O 5.223340 -1.488126 -1.029651\n N 3.115224 -1.092006 -0.223602\n H 0.652429 0.634574 0.771966\n H 3.130996 1.786557 0.835044\n H 2.514051 1.859508 -0.809048\n H 5.256968 1.082628 0.003725\n H 4.640211 1.152296 -1.637267\n H 2.823011 -2.054821 -0.155492"
  },
  {
    "path": "test/qm7/6087.xyz",
    "content": "13\ncharge = 0\n N 0.881897 -0.259637 -0.083464\n C 2.270004 -0.041844 -0.032442\n C 3.063479 1.061800 0.121219\n C 4.424495 0.636112 0.089810\n C 4.397804 -0.722659 -0.083487\n O 5.365380 -1.662011 -0.186735\n N 3.109989 -1.129857 -0.156852\n H 0.442415 0.218843 -0.857767\n H 0.414787 0.013528 0.770236\n H 2.711733 2.074789 0.244163\n H 5.305408 1.252391 0.183338\n H 6.217993 -1.226030 -0.118158\n H 2.797226 -2.076313 -0.282570"
  },
  {
    "path": "test/qm7/6088.xyz",
    "content": "12\ncharge = 0\n N 1.074301 -0.195690 -0.150258\n C 2.430458 0.027221 0.007133\n C 3.213142 1.125432 0.101046\n C 4.574601 0.650858 0.103298\n C 4.482584 -0.693682 0.030083\n O 5.352008 -1.713849 0.022505\n O 3.199195 -1.097771 -0.039124\n H 0.542930 0.658277 -0.081160\n H 0.708201 -0.893062 0.484565\n H 2.879370 2.148544 0.164842\n H 5.476580 1.238244 0.163004\n H 6.235850 -1.358521 0.146156"
  },
  {
    "path": "test/qm7/6089.xyz",
    "content": "11\ncharge = 0\n N 1.041246 0.013032 -0.287927\n C 2.277773 -0.140837 -0.057263\n C 3.127290 -1.307581 0.131357\n C 4.376532 -0.861068 0.347187\n N 4.451896 0.519925 0.321789\n C 3.207229 1.074673 0.078574\n O 2.954104 2.242702 -0.000979\n H 0.571570 -0.891667 -0.348201\n H 2.814845 -2.339446 0.103439\n H 5.271796 -1.439926 0.527318\n H 5.282930 1.066984 0.458205"
  },
  {
    "path": "test/qm7/6090.xyz",
    "content": "13\ncharge = 0\n N 1.047661 0.085225 -0.046398\n C 2.486388 -0.050390 0.034927\n C 3.143325 -1.271664 -0.554415\n C 4.097813 -0.881256 -1.397211\n N 4.177907 0.510018 -1.464686\n C 3.205626 1.106124 -0.694948\n O 2.986642 2.285813 -0.622475\n H 0.594596 -0.605392 0.538008\n H 0.729989 -0.066080 -0.996252\n H 2.767412 0.053622 1.091685\n H 2.892157 -2.292058 -0.307570\n H 4.776270 -1.482693 -1.985871\n H 4.756425 1.032721 -2.098695"
  },
  {
    "path": "test/qm7/6091.xyz",
    "content": "17\ncharge = 0\n N 0.969533 -0.063722 -0.057598\n C 2.396284 0.083148 0.068600\n C 3.087374 1.107005 1.008912\n C 4.161512 0.045297 1.316888\n N 5.359222 0.221079 0.525247\n C 3.147001 -1.017163 0.825608\n O 3.692079 -2.099688 0.127303\n H 0.566362 0.673104 -0.622336\n H 0.521180 -0.025435 0.850396\n H 2.818196 0.162872 -0.937910\n H 2.469141 1.330748 1.881756\n H 3.446601 2.042869 0.577611\n H 4.455185 -0.052173 2.363753\n H 5.122267 0.359272 -0.450668\n H 5.910918 -0.629381 0.554781\n H 2.531185 -1.357047 1.673128\n H 2.968281 -2.604984 -0.253060"
  },
  {
    "path": "test/qm7/6092.xyz",
    "content": "15\ncharge = 0\n N 0.986068 0.200398 -0.084833\n C 2.421219 0.069791 -0.029130\n C 3.133437 1.232808 0.648165\n C 4.444563 0.620475 1.145646\n N 4.075027 -0.758859 1.377627\n C 2.950659 -1.152022 0.730180\n O 2.455453 -2.256753 0.739559\n H 0.615718 0.283157 0.856275\n H 0.593353 -0.655452 -0.462983\n H 2.791299 -0.037821 -1.058002\n H 2.535900 1.564415 1.503362\n H 3.286207 2.089924 -0.006585\n H 4.806842 1.093921 2.060716\n H 5.234768 0.702950 0.388634\n H 4.665274 -1.425921 1.845979"
  },
  {
    "path": "test/qm7/6093.xyz",
    "content": "13\ncharge = 0\n N 0.931407 0.199236 -0.074439\n C 2.336327 0.004477 -0.093122\n C 3.193491 1.069339 0.004915\n O 2.921320 2.378798 0.125658\n N 4.468392 0.620783 -0.036592\n C 4.457905 -0.752354 -0.163696\n C 3.154131 -1.160285 -0.200847\n H 0.485963 -0.119862 -0.925245\n H 0.486657 -0.271188 0.703385\n H 1.954658 2.430898 0.131468\n H 5.281009 1.207043 0.013864\n H 5.377298 -1.310724 -0.215182\n H 2.815243 -2.180962 -0.294565"
  },
  {
    "path": "test/qm7/6094.xyz",
    "content": "13\ncharge = 0\n N 0.859018 -0.071444 0.235161\n C 2.249069 -0.045804 0.074027\n C 3.046152 1.068369 -0.077471\n N 4.339976 0.619192 -0.109219\n O 5.421938 1.427519 -0.310824\n C 4.400334 -0.724690 -0.004545\n C 3.104568 -1.174639 0.121151\n H 0.403333 0.746395 -0.140801\n H 0.441776 -0.899757 -0.162577\n H 2.818935 2.116899 -0.172262\n H 5.692436 1.725561 0.567212\n H 5.343658 -1.243955 -0.033424\n H 2.804619 -2.204647 0.238753"
  },
  {
    "path": "test/qm7/6095.xyz",
    "content": "13\ncharge = 0\n N 1.026163 -0.014657 -0.096066\n C 2.375971 0.081275 -0.101092\n C 3.093091 1.215864 -0.092435\n C 4.527164 1.102879 -0.100063\n N 5.209028 0.024813 -0.114158\n O 4.510299 -1.172440 -0.123241\n C 3.089542 -1.233255 -0.118130\n H 0.448831 0.805420 -0.084969\n H 0.572097 -0.908219 -0.103403\n H 2.629233 2.194058 -0.080136\n H 5.141362 1.997882 -0.093622\n H 2.782180 -1.816948 0.762943\n H 2.774841 -1.797973 -1.008939"
  },
  {
    "path": "test/qm7/6096.xyz",
    "content": "14\ncharge = 0\n N 0.925813 -0.101502 -0.098334\n C 2.379612 -0.136425 -0.045473\n C 3.090088 -1.345664 -0.600815\n C 3.938078 -0.937342 -1.533574\n O 3.944434 0.414784 -1.737233\n C 2.991809 0.958647 -0.901218\n C 2.694337 2.246901 -0.931552\n H 0.535487 -0.817015 0.503276\n H 0.609864 -0.291938 -1.042635\n H 2.656498 0.020007 1.004818\n H 2.941196 -2.363668 -0.274893\n H 4.626134 -1.486503 -2.159874\n H 3.191426 2.923043 -1.614219\n H 1.928833 2.626566 -0.269874"
  },
  {
    "path": "test/qm7/6097.xyz",
    "content": "16\ncharge = 0\n N 1.038423 -0.105086 -0.119305\n C 2.471517 -0.009586 -0.003511\n C 3.085764 1.097956 0.863957\n C 4.449796 0.514032 1.169269\n O 4.242287 -0.896682 1.255059\n C 3.088705 -1.237249 0.620745\n C 2.610432 -2.474221 0.605010\n H 0.649547 0.724021 -0.548695\n H 0.613066 -0.221414 0.792715\n H 2.877461 0.088496 -1.019798\n H 2.499408 1.207305 1.781738\n H 3.134162 2.065495 0.362180\n H 4.880533 0.846869 2.114496\n H 5.168071 0.722312 0.366995\n H 3.129530 -3.284729 1.098812\n H 1.688316 -2.670526 0.076933"
  },
  {
    "path": "test/qm7/6098.xyz",
    "content": "13\ncharge = 0\n N 0.874224 0.187759 -0.000337\n C 2.259588 0.228255 -0.026674\n C 3.100575 1.296747 -0.024218\n N 2.735136 2.638304 -0.059218\n C 4.426417 0.764882 -0.071625\n C 4.287052 -0.581656 -0.098361\n O 2.990843 -0.936565 -0.084110\n H 0.458753 -0.146701 -0.860897\n H 0.501113 -0.342459 0.776489\n H 1.753421 2.758410 0.149044\n H 3.299706 3.223581 0.538104\n H 5.353421 1.316582 -0.090377\n H 5.003472 -1.386439 -0.128120"
  },
  {
    "path": "test/qm7/6099.xyz",
    "content": "17\ncharge = 0\n N 0.946516 -0.023913 -0.047132\n C 2.380874 0.071652 -0.045938\n C 3.174969 1.123742 0.773471\n C 4.235695 0.037954 1.034864\n O 5.211271 -0.025902 0.013526\n C 3.156076 -1.013964 0.736097\n N 3.581808 -2.263004 0.178654\n H 0.520432 0.697466 -0.614760\n H 0.574176 0.067248 0.890750\n H 2.731035 0.080854 -1.081137\n H 2.648046 1.395332 1.692672\n H 3.510493 2.031875 0.268109\n H 4.704927 0.003192 2.023495\n H 5.791785 0.733411 0.101263\n H 2.607148 -1.204018 1.667303\n H 4.202162 -2.094561 -0.603922\n H 2.786877 -2.793072 -0.155817"
  },
  {
    "path": "test/qm7/6100.xyz",
    "content": "12\ncharge = 0\n N 0.812958 0.250942 -0.061729\n C 2.217479 0.083148 -0.058216\n C 3.066453 1.136702 -0.175833\n O 2.837506 2.439822 -0.308781\n O 4.342684 0.757883 -0.149184\n C 4.338325 -0.606216 -0.007587\n C 3.071197 -1.066596 0.052691\n H 0.382221 -0.063751 0.798171\n H 0.366216 -0.231831 -0.830722\n H 1.874157 2.531822 -0.308187\n H 5.307622 -1.071347 0.031169\n H 2.771771 -2.097670 0.162579"
  },
  {
    "path": "test/qm7/6101.xyz",
    "content": "12\ncharge = 0\n N 0.957075 0.144243 -0.059841\n C 2.398278 0.031788 -0.006275\n C 3.062847 -1.179112 -0.593182\n C 3.937217 -0.768488 -1.498916\n O 3.998107 0.599035 -1.650594\n C 3.074384 1.161069 -0.799186\n O 2.898371 2.331489 -0.747551\n H 0.525912 -0.486142 0.602953\n H 0.610622 -0.092274 -0.981595\n H 2.700472 0.177973 1.038310\n H 2.864698 -2.203977 -0.318819\n H 4.609307 -1.317704 -2.141593"
  },
  {
    "path": "test/qm7/6102.xyz",
    "content": "16\ncharge = 0\n N 0.900658 -0.124735 -0.031401\n C 2.333538 -0.056437 -0.053805\n C 3.153177 1.011091 0.726640\n C 4.204208 -0.070961 1.016511\n O 5.166589 -0.203349 -0.012040\n C 3.114380 -1.124948 0.738158\n O 3.489996 -2.326879 0.155859\n H 0.479396 0.595643 -0.603215\n H 0.540259 -0.022179 0.909406\n H 2.669341 -0.078645 -1.093453\n H 2.639726 1.321060 1.641049\n H 3.490421 1.897767 0.186114\n H 4.681633 -0.079854 2.001408\n H 5.769404 0.542341 0.025768\n H 2.573650 -1.356596 1.661834\n H 4.205613 -2.124109 -0.457362"
  },
  {
    "path": "test/qm7/6103.xyz",
    "content": "14\ncharge = 0\n N 1.054567 0.044612 -0.131261\n C 2.478452 0.156230 0.008000\n C 3.098410 1.277837 0.841798\n C 4.459474 0.684535 1.162310\n O 4.233529 -0.724791 1.283347\n C 3.081009 -1.075168 0.672376\n O 2.647559 -2.184142 0.703943\n H 0.631851 0.925787 -0.386935\n H 0.619729 -0.300158 0.714122\n H 2.927083 0.191230 -0.996815\n H 2.515212 1.422220 1.756460\n H 3.164861 2.231372 0.316477\n H 4.892053 1.031223 2.100318\n H 5.181001 0.855604 0.356870"
  },
  {
    "path": "test/qm7/6104.xyz",
    "content": "18\ncharge = 0\n N 0.985968 0.140680 0.275776\n C 2.430824 0.038721 0.105212\n C 2.937761 -1.346841 -0.317379\n C 2.597244 -1.636750 -1.767272\n O 3.108998 -0.648417 -2.632007\n C 2.578878 0.625289 -2.338312\n C 2.908244 1.063134 -0.921709\n H 0.664908 -0.524314 0.969322\n H 0.499159 -0.080539 -0.584267\n H 2.872915 0.291377 1.074381\n H 2.508763 -2.120623 0.328378\n H 4.026059 -1.388987 -0.199029\n H 1.504522 -1.713940 -1.898299\n H 3.029916 -2.585536 -2.090816\n H 1.488193 0.618617 -2.501987\n H 3.009150 1.313879 -3.068235\n H 2.451289 2.033937 -0.712305\n H 3.993727 1.174823 -0.839751"
  },
  {
    "path": "test/qm7/6105.xyz",
    "content": "14\ncharge = 0\n N 1.105663 0.105807 0.198964\n C 2.442422 0.041071 0.061510\n C 3.223096 -1.062371 -0.033272\n C 4.613016 -0.683983 -0.170133\n O 5.578348 -1.408391 -0.278420\n C 4.682014 0.844874 -0.156637\n C 3.239194 1.314068 -0.002469\n H 0.546367 -0.725639 0.244722\n H 0.637684 0.990302 0.258743\n H 2.887990 -2.090730 -0.012986\n H 5.147259 1.188876 -1.082324\n H 5.326408 1.165523 0.664101\n H 2.899311 1.928494 -0.842675\n H 3.078326 1.904190 0.905755"
  },
  {
    "path": "test/qm7/6106.xyz",
    "content": "12\ncharge = 0\n N 1.111834 0.119353 -0.051078\n C 2.449615 -0.004051 -0.049967\n C 3.225139 -1.116361 -0.048426\n C 4.613516 -0.674651 -0.047190\n O 5.627521 -1.334500 -0.046711\n C 4.579536 0.847094 -0.049999\n C 3.307348 1.221496 -0.050624\n H 0.515874 -0.687748 -0.050649\n H 0.679095 1.023615 -0.052019\n H 2.912350 -2.148764 -0.047847\n H 5.467637 1.462084 -0.050670\n H 2.905946 2.227712 -0.052030"
  },
  {
    "path": "test/qm7/6107.xyz",
    "content": "18\ncharge = 0\n N 0.787792 -0.105281 0.124671\n C 2.187589 -0.073243 -0.248568\n C 3.107907 -0.088053 0.949423\n C 2.911357 1.103131 1.876514\n O 1.657428 1.103834 2.511589\n C 2.642638 -0.726492 -1.522635\n C 2.553838 0.774734 -1.419929\n H 0.518830 -1.039183 0.416057\n H 0.194421 0.153994 -0.652891\n H 4.144261 -0.104369 0.597460\n H 2.950945 -1.011920 1.520090\n H 3.065630 2.031881 1.303726\n H 3.670072 1.082237 2.664526\n H 1.013513 0.883009 1.817259\n H 1.893744 -1.230829 -2.122429\n H 3.625929 -1.181306 -1.552029\n H 1.756700 1.272699 -1.960551\n H 3.475019 1.342756 -1.371982"
  },
  {
    "path": "test/qm7/6108.xyz",
    "content": "14\ncharge = 0\n N 0.950050 -0.020722 -0.138307\n C 2.403113 0.048315 0.035739\n C 2.877999 1.255705 0.791037\n C 3.490014 1.179037 1.967726\n O 3.822448 0.019089 2.591450\n C 3.492724 -1.124397 1.933158\n C 2.872257 -1.173727 0.760515\n H 0.625525 0.735473 -0.730427\n H 0.497086 0.086459 0.762639\n H 2.818279 0.052878 -0.981016\n H 2.678426 2.241662 0.385772\n H 3.799281 2.036774 2.550929\n H 3.812820 -1.997016 2.487242\n H 2.654580 -2.143040 0.329453"
  },
  {
    "path": "test/qm7/6109.xyz",
    "content": "16\ncharge = 0\n N 0.931886 -0.021755 -0.102405\n C 2.396975 -0.033021 -0.115846\n C 2.931083 -1.303593 0.558114\n C 3.243491 -0.920657 2.013177\n O 4.378292 -1.569224 2.553289\n C 3.358692 0.575910 1.942387\n C 2.921331 1.054245 0.785290\n H 0.573827 -0.677216 -0.787809\n H 0.583205 0.892896 -0.364470\n H 2.801018 0.074241 -1.134315\n H 3.868658 -1.607691 0.082261\n H 2.232538 -2.138031 0.478054\n H 2.425734 -1.202011 2.684247\n H 5.143247 -1.303596 2.033841\n H 3.731948 1.162197 2.774639\n H 2.875354 2.104415 0.515945"
  },
  {
    "path": "test/qm7/6110.xyz",
    "content": "16\ncharge = 0\n N 0.925760 0.276916 -0.279704\n C 2.332261 0.114913 0.095360\n C 3.127778 1.337374 -0.358849\n C 3.365084 1.250634 -1.848826\n O 4.150622 0.110179 -2.187747\n C 3.779620 -1.020379 -1.563056\n C 2.925183 -1.101681 -0.543004\n H 0.430986 0.827737 0.412428\n H 0.466413 -0.622916 -0.338129\n H 2.450810 0.009312 1.184727\n H 4.085783 1.377774 0.168727\n H 2.578639 2.254741 -0.130051\n H 3.912693 2.110767 -2.234249\n H 2.400567 1.172483 -2.363637\n H 4.276897 -1.887680 -1.983717\n H 2.698495 -2.081366 -0.138663"
  },
  {
    "path": "test/qm7/6111.xyz",
    "content": "11\ncharge = 0\n N 0.967849 -0.040250 0.199812\n C 2.230182 0.082840 0.107084\n C 2.986571 1.329969 0.035399\n C 4.314041 1.296527 -0.059988\n O 5.009546 0.132532 -0.094236\n C 4.262127 -0.997107 -0.024702\n N 3.009131 -1.088840 0.067022\n H 0.529105 0.878480 0.218830\n H 2.475975 2.284454 0.059188\n H 4.965492 2.158003 -0.118836\n H 4.901491 -1.873997 -0.058773"
  },
  {
    "path": "test/qm7/6112.xyz",
    "content": "13\ncharge = 0\n N 1.208569 -0.263736 0.489232\n C 2.404949 -0.090091 0.100164\n C 3.188755 1.183824 -0.111479\n C 4.555816 0.735239 -0.580304\n O 5.485929 1.434422 -0.861707\n C 4.558127 -0.786130 -0.637606\n N 3.233601 -1.129923 -0.212438\n H 0.755519 0.625235 0.672147\n H 3.277600 1.766868 0.808671\n H 2.725183 1.829249 -0.861830\n H 5.347068 -1.170663 0.020316\n H 4.791531 -1.108186 -1.659839\n H 2.896144 -2.073610 -0.136025"
  },
  {
    "path": "test/qm7/6113.xyz",
    "content": "11\ncharge = 0\n N 1.099954 0.001450 -0.065411\n C 2.418232 -0.181107 -0.065118\n C 3.185908 -1.303734 -0.066291\n C 4.548372 -0.836591 -0.065211\n O 5.610927 -1.414372 -0.065485\n C 4.391644 0.692680 -0.063087\n N 3.175749 1.051754 -0.063163\n H 0.457452 -0.768644 -0.066640\n H 0.749541 0.943348 -0.064263\n H 2.868953 -2.333445 -0.067760\n H 5.218458 1.396860 -0.061770"
  },
  {
    "path": "test/qm7/6114.xyz",
    "content": "13\ncharge = 0\n N 0.930873 0.058741 -0.012647\n C 2.300473 0.128581 -0.006516\n C 3.134484 1.227125 -0.002312\n C 4.464913 0.720864 0.003217\n O 5.612849 1.450171 0.008568\n C 4.418621 -0.641189 0.002326\n N 3.069542 -0.985363 -0.003740\n H 0.389927 0.898541 -0.013808\n H 0.447758 -0.816174 -0.014025\n H 2.826645 2.261908 -0.003138\n H 5.380080 2.380608 0.008218\n H 5.199159 -1.380910 0.005339\n H 2.724087 -1.925993 -0.005793"
  },
  {
    "path": "test/qm7/6115.xyz",
    "content": "12\ncharge = 0\n N 1.061766 0.029630 0.063831\n C 2.412022 0.174650 0.069820\n C 3.232075 1.264381 0.072641\n C 4.558040 0.723519 0.078928\n O 5.720115 1.417669 0.083536\n C 4.455413 -0.623247 0.079508\n O 3.113922 -0.962153 0.073806\n H 0.462772 0.829257 0.061270\n H 0.661728 -0.887915 0.063525\n H 2.939053 2.302382 0.070532\n H 5.519453 2.355703 0.082047\n H 5.161143 -1.432676 0.083256"
  },
  {
    "path": "test/qm7/6116.xyz",
    "content": "13\ncharge = 0\n N 1.111434 0.001509 0.046142\n C 2.456690 -0.096001 -0.044966\n C 3.248413 -1.180435 -0.138247\n C 4.648670 -0.749250 -0.211973\n O 5.653817 -1.420670 -0.303063\n N 4.620236 0.628689 -0.156549\n C 3.295478 1.154095 -0.050557\n H 0.535549 -0.818557 0.049904\n H 0.658366 0.892563 0.107627\n H 2.955270 -2.218797 -0.159620\n H 5.456820 1.180442 -0.189342\n H 3.022177 1.797188 -0.898045\n H 3.136491 1.728335 0.872188"
  },
  {
    "path": "test/qm7/6117.xyz",
    "content": "11\ncharge = 0\n N 0.952725 0.020189 0.057012\n C 2.287492 -0.129935 0.056703\n C 3.089267 -1.212120 0.058039\n C 4.462761 -0.703155 0.056693\n O 5.496050 -1.305871 0.057085\n N 4.428082 0.775332 0.054299\n C 3.197194 1.064892 0.054433\n H 0.336391 -0.771464 0.058616\n H 0.539993 0.934363 0.055921\n H 2.834105 -2.259363 0.059769\n H 2.833749 2.092151 0.052951"
  },
  {
    "path": "test/qm7/6118.xyz",
    "content": "15\ncharge = 0\n N 1.021987 0.179971 -0.182087\n C 2.430921 0.097803 0.191693\n C 3.165232 1.357761 -0.239892\n C 3.465395 1.211488 -1.710408\n O 4.329083 0.104385 -1.948776\n N 3.960563 -1.081872 -1.386552\n C 3.079607 -1.082738 -0.467773\n H 0.512663 0.746755 0.485802\n H 0.591149 -0.736492 -0.190660\n H 2.567385 -0.052480 1.274324\n H 4.096604 1.469237 0.322415\n H 2.549144 2.241683 -0.058083\n H 3.994598 2.068202 -2.127783\n H 2.529839 1.054979 -2.261358\n H 2.847029 -2.078614 -0.096272"
  },
  {
    "path": "test/qm7/6119.xyz",
    "content": "12\ncharge = 0\n N 1.100839 0.026436 0.087834\n C 2.442054 -0.082245 0.067001\n C 3.239929 -1.161365 -0.025018\n C 4.622714 -0.717316 -0.002599\n O 5.644380 -1.335416 -0.060941\n O 4.630848 0.662905 0.105255\n C 3.309631 1.137203 0.154597\n H 0.515225 -0.785335 0.029299\n H 0.654093 0.920578 0.161795\n H 2.964081 -2.200963 -0.104168\n H 3.128225 1.821563 -0.682480\n H 3.144570 1.682555 1.091236"
  },
  {
    "path": "test/qm7/6120.xyz",
    "content": "17\ncharge = 0\n N 1.044331 -0.236830 0.079054\n C 2.466676 -0.038929 0.079136\n C 3.211150 1.078672 0.843482\n N 4.263132 0.090275 1.136667\n C 3.305817 -1.005425 0.926848\n C 3.788333 -2.270303 0.262254\n O 2.698512 -3.127969 -0.001539\n H 0.568418 0.413861 -0.532299\n H 0.653737 -0.137830 1.008064\n H 2.822143 -0.067901 -0.955086\n H 2.635642 1.394493 1.726494\n H 3.542266 1.963503 0.293092\n H 4.673448 0.143743 2.059666\n H 2.742734 -1.271095 1.837533\n H 4.479594 -2.819890 0.908440\n H 4.331429 -2.007328 -0.656795\n H 1.960646 -2.583967 -0.301910"
  },
  {
    "path": "test/qm7/6121.xyz",
    "content": "17\ncharge = 0\n N 1.123739 0.134112 -0.045417\n C 2.550415 0.038191 -0.064698\n C 3.303298 -0.892535 -0.983380\n N 2.580428 -1.808248 -1.804336\n C 3.315897 0.607025 -1.214312\n C 4.560978 1.407751 -0.975159\n O 4.330210 2.676058 -0.393632\n H 0.682664 -0.694704 0.332402\n H 0.727872 0.338770 -0.951105\n H 2.993823 0.197954 0.913143\n H 4.224382 -1.302777 -0.576553\n H 2.856104 -1.760062 -2.775886\n H 1.583742 -1.640652 -1.747684\n H 2.705343 0.934237 -2.055535\n H 5.123028 1.508301 -1.915038\n H 5.207799 0.877999 -0.270624\n H 3.668789 3.134188 -0.917975"
  },
  {
    "path": "test/qm7/6122.xyz",
    "content": "15\ncharge = 0\n N 1.005795 0.040617 0.172092\n C 2.429270 0.091026 0.024848\n C 3.287892 1.175598 0.751291\n N 4.068465 0.091065 1.322431\n C 3.217774 -0.973291 0.819413\n C 5.142098 0.044594 2.123473\n O 5.633524 -0.973563 2.560171\n H 0.542539 0.760867 -0.365951\n H 0.723966 0.138339 1.139797\n H 2.668333 0.054639 -1.039132\n H 2.719121 1.748711 1.493135\n H 3.850251 1.863657 0.113925\n H 2.627347 -1.461389 1.602207\n H 3.740624 -1.739071 0.243466\n H 5.546990 1.053100 2.341323"
  },
  {
    "path": "test/qm7/6123.xyz",
    "content": "17\ncharge = 0\n N 0.979681 0.004667 0.565525\n C 2.354989 0.027498 0.098268\n C 3.255831 1.142771 0.694233\n N 4.437010 0.433763 1.171427\n C 3.933391 -0.836352 1.672398\n C 3.103741 -1.270494 0.474291\n O 3.947173 -1.709112 -0.566959\n H 0.480902 0.825839 0.245345\n H 0.944967 0.022944 1.578963\n H 2.327756 0.084072 -0.991270\n H 2.698483 1.632425 1.509617\n H 3.529873 1.912177 -0.032206\n H 4.975432 0.958563 1.846399\n H 3.296448 -0.734834 2.569060\n H 4.741493 -1.535681 1.894329\n H 2.400497 -2.076549 0.683447\n H 4.672914 -1.073098 -0.598857"
  },
  {
    "path": "test/qm7/6124.xyz",
    "content": "15\ncharge = 0\n N 0.915780 -0.069257 -0.010811\n C 2.354792 -0.055311 0.093591\n C 2.994610 1.084769 0.914497\n N 4.245302 0.502806 1.330877\n C 4.256573 -0.859962 1.332638\n O 5.156824 -1.558939 1.734133\n C 2.925167 -1.304170 0.755344\n H 0.570960 0.751344 -0.492893\n H 0.484101 -0.091593 0.905801\n H 2.756915 0.006335 -0.923024\n H 2.350591 1.339111 1.768982\n H 3.144173 1.991110 0.321667\n H 4.985301 1.013920 1.782730\n H 2.290742 -1.627137 1.589527\n H 3.044779 -2.154735 0.086640"
  },
  {
    "path": "test/qm7/6125.xyz",
    "content": "13\ncharge = 0\n N 0.877841 0.026913 -0.037650\n C 2.252507 0.062037 -0.032224\n C 3.105064 1.143578 -0.026918\n N 4.392375 0.668387 -0.022919\n C 4.387014 -0.696526 -0.025511\n C 3.072588 -1.093423 -0.031271\n O 2.530966 -2.347205 -0.035682\n H 0.332736 0.863541 -0.037036\n H 0.409770 -0.856435 -0.040006\n H 2.892629 2.199893 -0.025754\n H 5.214046 1.239282 -0.018724\n H 5.297175 -1.274293 -0.023128\n H 3.236811 -2.996850 -0.034275"
  },
  {
    "path": "test/qm7/6126.xyz",
    "content": "13\ncharge = 0\n N 0.888560 0.067802 0.046533\n C 2.263345 0.055145 0.053153\n C 3.109785 1.134465 0.056988\n N 4.411682 0.633291 0.063233\n C 4.368558 -0.717679 0.063274\n O 5.471728 -1.498974 0.068600\n C 3.062261 -1.127243 0.057159\n H 0.379196 0.927412 0.044869\n H 0.374111 -0.788211 0.045185\n H 2.918308 2.193716 0.055871\n H 5.239335 1.198543 0.066989\n H 6.264275 -0.957553 0.072607\n H 2.723846 -2.150894 0.055730"
  },
  {
    "path": "test/qm7/6127.xyz",
    "content": "16\ncharge = 0\n N 1.001158 0.461470 0.033187\n C 2.400459 0.145535 -0.009125\n C 3.263989 0.862872 1.052459\n O 3.904778 -0.360133 1.428116\n C 2.943588 -1.127655 0.699530\n C 2.967013 0.291836 -1.383791\n C 2.330132 0.777307 -2.439641\n H 0.622760 0.312677 0.959730\n H 0.477919 -0.114622 -0.615023\n H 2.662228 1.280432 1.870219\n H 3.972124 1.615608 0.697965\n H 2.199415 -1.588791 1.362722\n H 3.411363 -1.898331 0.079769\n H 3.999922 -0.035773 -1.480409\n H 1.310566 1.139170 -2.372473\n H 2.820975 0.846289 -3.403136"
  },
  {
    "path": "test/qm7/6128.xyz",
    "content": "14\ncharge = 0\n N 0.828933 -0.041518 0.163053\n C 2.261241 -0.099237 -0.004260\n C 3.040969 0.940386 0.834491\n O 3.857480 -0.069640 1.431227\n C 3.106650 -1.117256 0.818346\n C 2.593619 -0.097937 -1.419021\n C 2.883250 -0.119270 -2.583428\n H 0.572507 -0.213730 1.127455\n H 0.364822 -0.726349 -0.419675\n H 2.401401 1.446152 1.567122\n H 3.624360 1.676313 0.277410\n H 2.505147 -1.677281 1.545852\n H 3.738054 -1.803571 0.248688\n H 3.140057 -0.129235 -3.616360"
  },
  {
    "path": "test/qm7/6129.xyz",
    "content": "16\ncharge = 0\n N 1.136136 -0.200015 0.402415\n C 2.511969 -0.152710 0.016380\n C 2.990070 -0.655514 -1.311692\n O 2.001437 -1.198215 -2.130542\n C 2.959553 0.825690 -1.046481\n C 4.168723 1.648827 -0.867778\n C 5.426026 1.259888 -1.045510\n H 0.971527 -1.026189 0.966178\n H 0.560279 -0.304707 -0.426128\n H 3.199179 -0.272029 0.846750\n H 3.953711 -1.156697 -1.362805\n H 2.166211 -0.916296 -3.034089\n H 2.120218 1.334187 -1.516149\n H 3.983296 2.668247 -0.534136\n H 5.681199 0.260368 -1.381461\n H 6.251554 1.936274 -0.859653"
  },
  {
    "path": "test/qm7/6130.xyz",
    "content": "14\ncharge = 0\n N 0.996407 0.177671 0.153664\n C 2.416666 0.071372 0.042601\n C 3.076716 -0.630706 -1.096459\n O 2.214869 -1.202710 -2.020926\n C 3.128653 0.889557 -1.013808\n C 4.354918 1.558925 -0.724407\n C 5.398582 2.100626 -0.472626\n H 0.652492 -0.537743 0.783423\n H 0.570902 -0.007536 -0.748134\n H 2.924001 0.019904 0.998518\n H 4.007218 -1.164285 -0.917529\n H 2.607663 -1.129439 -2.894999\n H 2.460947 1.392658 -1.707916\n H 6.316984 2.588796 -0.248601"
  },
  {
    "path": "test/qm7/6131.xyz",
    "content": "16\ncharge = 0\n N 0.876089 -0.067859 0.194295\n C 2.292970 0.096286 0.072304\n C 3.078671 1.209378 0.787047\n O 4.036977 0.259491 1.266141\n C 3.181321 -0.845779 0.911040\n C 3.892342 -1.956137 0.236740\n C 3.724858 -3.235667 0.539460\n H 0.367791 0.521351 -0.450830\n H 0.555054 0.139931 1.131730\n H 2.564119 0.036946 -0.984246\n H 2.514884 1.670526 1.610641\n H 3.540215 1.993854 0.180298\n H 2.637042 -1.218505 1.791245\n H 4.565291 -1.662362 -0.566226\n H 3.064613 -3.541647 1.344974\n H 4.232073 -4.022106 -0.007083"
  },
  {
    "path": "test/qm7/6132.xyz",
    "content": "14\ncharge = 0\n N 0.857935 0.092015 0.116617\n C 2.286821 0.102651 0.096617\n C 3.132134 1.070443 0.944483\n O 3.936176 -0.009300 1.435516\n C 3.006775 -0.983959 0.927454\n C 3.625560 -2.097187 0.241127\n C 4.121305 -3.020367 -0.344508\n H 0.460975 0.729135 -0.559347\n H 0.487759 0.322676 1.029938\n H 2.629612 0.074447 -0.938112\n H 2.557723 1.548994 1.749949\n H 3.729317 1.824701 0.425203\n H 2.358459 -1.360785 1.731455\n H 4.566430 -3.838466 -0.859792"
  },
  {
    "path": "test/qm7/6133.xyz",
    "content": "16\ncharge = 0\n N 0.783039 -0.069125 0.236796\n C 2.213252 -0.098769 0.107444\n C 3.113276 0.908872 0.851232\n O 3.853934 -0.151039 1.472219\n C 2.953612 -1.141075 0.953919\n C 3.683045 -2.261240 0.249925\n O 2.798397 -3.135792 -0.411152\n H 0.362047 0.587197 -0.407117\n H 0.501900 0.192948 1.174011\n H 2.464437 -0.192169 -0.950951\n H 2.570783 1.512870 1.590520\n H 3.755847 1.561580 0.252460\n H 2.309686 -1.549885 1.750116\n H 4.322622 -2.789647 0.971171\n H 4.335733 -1.838456 -0.517978\n H 2.145000 -3.450270 0.219593"
  },
  {
    "path": "test/qm7/6134.xyz",
    "content": "16\ncharge = 0\n N 1.098518 -0.146241 -0.373631\n C 2.513167 -0.096544 -0.138956\n C 3.322978 -0.872823 -1.139604\n O 2.640097 -1.563903 -2.122025\n C 3.350050 0.628605 -1.159874\n C 4.565205 1.379705 -0.707889\n O 4.270921 2.597042 -0.047072\n H 0.664483 0.759748 -0.255697\n H 0.644878 -0.795573 0.256321\n H 2.867548 -0.049321 0.888626\n H 4.210107 -1.397412 -0.801191\n H 1.712399 -1.297226 -2.011901\n H 2.793479 1.067569 -1.985045\n H 5.235305 1.551192 -1.561185\n H 5.120560 0.781624 0.019687\n H 3.829016 3.177748 -0.671364"
  },
  {
    "path": "test/qm7/6135.xyz",
    "content": "16\ncharge = 0\n N 0.971111 0.137484 0.185184\n C 2.369374 -0.132274 -0.098611\n C 2.755359 -1.579183 -0.466214\n O 2.841891 -1.643936 -1.882552\n C 3.236055 -0.380911 -2.341930\n C 2.115127 0.566252 -2.599840\n C 2.887482 0.634530 -1.306320\n H 0.660045 -0.402653 0.983367\n H 0.388007 -0.127534 -0.599072\n H 2.936328 0.178783 0.783727\n H 2.014019 -2.311003 -0.136003\n H 3.727973 -1.839554 -0.023783\n H 4.151875 -0.366032 -2.923112\n H 1.116903 0.145706 -2.611846\n H 2.271599 1.378204 -3.300153\n H 3.505352 1.506542 -1.138032"
  },
  {
    "path": "test/qm7/6136.xyz",
    "content": "16\ncharge = 0\n N 1.011530 0.005702 0.002197\n C 2.446228 0.049472 0.135542\n C 3.076225 1.120802 1.032612\n O 4.373549 0.643837 1.307778\n C 4.281902 -0.763213 1.477239\n C 3.031645 -1.192958 0.757582\n C 2.491395 -2.400786 0.735321\n H 0.657604 0.840798 -0.445657\n H 0.568280 -0.079902 0.909352\n H 2.874531 0.166756 -0.868798\n H 2.480475 1.227015 1.954925\n H 3.166686 2.100386 0.559080\n H 4.226971 -1.019026 2.544664\n H 5.189564 -1.213759 1.066530\n H 2.952289 -3.241848 1.242200\n H 1.566107 -2.576486 0.198743"
  },
  {
    "path": "test/qm7/6137.xyz",
    "content": "13\ncharge = 0\n N 0.835194 -0.041174 -0.185927\n C 2.226307 0.020755 -0.082134\n C 3.074106 1.080513 -0.092620\n O 4.361520 0.658748 -0.042761\n C 4.334774 -0.696007 -0.001199\n C 3.054865 -1.146818 -0.025084\n N 2.536856 -2.440266 0.066680\n H 0.392180 0.863616 -0.129469\n H 0.434467 -0.659852 0.507495\n H 2.917740 2.145317 -0.140132\n H 5.288035 -1.195054 0.051345\n H 3.245418 -3.156546 0.012240\n H 1.826619 -2.610544 -0.633844"
  },
  {
    "path": "test/qm7/6138.xyz",
    "content": "17\ncharge = 0\n N 1.006686 -0.046598 -0.277957\n C 2.412488 0.034891 0.048335\n C 2.864099 1.056785 1.083572\n O 4.112683 0.596016 1.565265\n C 4.247682 -0.793932 1.293995\n C 2.936069 -1.258090 0.680059\n N 3.086899 -2.415918 -0.167231\n H 0.697650 0.763647 -0.799333\n H 0.446165 -0.093902 0.565872\n H 2.964985 0.200683 -0.884953\n H 2.127050 1.108893 1.901551\n H 2.995457 2.065600 0.682130\n H 4.495575 -1.325572 2.216390\n H 5.072705 -0.946545 0.584414\n H 2.238496 -1.528284 1.484908\n H 3.738644 -2.215090 -0.918362\n H 2.196086 -2.630495 -0.601346"
  },
  {
    "path": "test/qm7/6139.xyz",
    "content": "12\ncharge = 0\n N 0.965819 0.008326 -0.103339\n C 2.333574 0.050873 -0.098690\n C 3.198885 1.101113 -0.094272\n O 4.488598 0.661588 -0.090756\n C 4.450594 -0.688895 -0.092921\n C 3.163073 -1.113333 -0.097749\n O 2.625702 -2.360412 -0.101360\n H 0.415359 0.842176 -0.102732\n H 0.502330 -0.878015 -0.105033\n H 3.056756 2.168066 -0.093140\n H 5.395778 -1.206111 -0.090625\n H 3.328233 -3.014867 -0.100173"
  },
  {
    "path": "test/qm7/6140.xyz",
    "content": "16\ncharge = 0\n N 1.038935 -0.047782 -0.194062\n C 2.440728 0.007723 0.140028\n C 2.908060 1.069605 1.130257\n O 4.157736 0.627531 1.628326\n C 4.285075 -0.769500 1.407177\n C 2.956973 -1.252649 0.827197\n O 3.051182 -2.405191 0.037462\n H 0.729643 0.810893 -0.631465\n H 0.475246 -0.189261 0.636105\n H 3.006262 0.131629 -0.794668\n H 2.174440 1.162986 1.946855\n H 3.039556 2.056741 0.678563\n H 4.543619 -1.267705 2.345533\n H 5.092102 -0.961238 0.686981\n H 2.266917 -1.511639 1.639113\n H 3.421216 -2.162833 -0.816302"
  },
  {
    "path": "test/qm7/6141.xyz",
    "content": "16\ncharge = 0\n N 0.956024 0.025348 -0.030568\n C 2.387772 0.034491 0.053428\n C 2.832002 0.145236 1.499312\n O 4.236344 0.069103 1.693317\n C 3.236631 -0.748443 -0.931721\n C 3.176469 0.751979 -0.992517\n O 4.267223 1.545138 -0.681054\n H 0.581630 -0.911950 -0.097812\n H 0.611889 0.566972 -0.809839\n H 2.313594 -0.617630 2.092381\n H 2.521942 1.119584 1.883605\n H 4.508623 -0.847821 1.608744\n H 2.723070 -1.323722 -1.693459\n H 4.172135 -1.179493 -0.591156\n H 2.616323 1.184814 -1.815696\n H 4.638639 1.213312 0.149033"
  },
  {
    "path": "test/qm7/6142.xyz",
    "content": "16\ncharge = 0\n N 1.477384 0.470200 1.250953\n C 2.365349 0.069208 0.186322\n C 3.756924 0.726172 0.384126\n O 3.817165 1.961751 1.048226\n C 4.182493 -0.498006 1.195019\n C 3.046022 -1.278736 0.501123\n O 3.435449 -1.889512 -0.710479\n H 0.513982 0.257614 1.034811\n H 1.565730 1.463738 1.424919\n H 1.940591 0.130500 -0.823721\n H 4.287319 0.761921 -0.570913\n H 3.904966 2.661658 0.397786\n H 3.956358 -0.344225 2.250592\n H 5.203216 -0.868070 1.079550\n H 2.461147 -1.957456 1.129600\n H 4.051184 -2.597757 -0.506615"
  },
  {
    "path": "test/qm7/6143.xyz",
    "content": "18\ncharge = 0\n N 1.023148 0.027310 0.028401\n C 2.465792 0.064737 -0.027076\n C 2.842815 0.032454 -1.502496\n O 4.228073 0.021589 -1.758959\n C 3.248713 1.134403 0.792940\n C 4.162267 0.022059 1.340868\n C 3.169030 -1.027898 0.807955\n H 0.616783 0.829864 -0.439615\n H 0.698280 0.040122 0.987040\n H 2.357973 0.880904 -2.011299\n H 2.439676 -0.884546 -1.937536\n H 4.590554 0.879068 -1.523408\n H 2.612654 1.572633 1.565863\n H 3.718456 1.957535 0.243570\n H 4.341874 0.026428 2.416542\n H 5.122229 -0.027483 0.827691\n H 2.506410 -1.416100 1.585248\n H 3.584103 -1.868260 0.249780"
  },
  {
    "path": "test/qm7/6144.xyz",
    "content": "16\ncharge = 0\n N 1.065672 0.049982 0.698916\n C 2.390030 -0.060852 0.112898\n C 2.616514 1.129365 -0.804764\n O 3.912749 1.123471 -1.380508\n C 4.295411 -0.077921 -1.868945\n C 3.682607 -1.234811 -1.632264\n C 2.509132 -1.334428 -0.709229\n H 1.033111 0.794095 1.385394\n H 0.818738 -0.806645 1.179305\n H 3.200854 -0.060383 0.858972\n H 2.532386 2.072702 -0.261304\n H 1.860681 1.115065 -1.599764\n H 5.181819 0.008816 -2.486596\n H 4.078382 -2.127680 -2.099725\n H 2.623979 -2.198799 -0.044923\n H 1.573854 -1.489475 -1.261883"
  },
  {
    "path": "test/qm7/6145.xyz",
    "content": "16\ncharge = 0\n N 1.029680 0.050044 -0.255984\n C 2.446741 0.040354 0.019279\n C 2.997803 1.129519 0.941927\n O 4.210741 0.610692 1.464689\n C 4.194030 -0.754643 1.398240\n C 5.206620 -1.489062 1.840774\n C 2.912280 -1.205492 0.764746\n H 0.762580 0.869504 -0.786417\n H 0.493632 0.053898 0.604464\n H 2.974370 0.096366 -0.938666\n H 2.289111 1.324862 1.759729\n H 3.218871 2.072531 0.437815\n H 6.076472 -1.029580 2.290940\n H 5.169858 -2.565732 1.755508\n H 2.177133 -1.455746 1.540102\n H 3.034688 -2.080195 0.128023"
  },
  {
    "path": "test/qm7/6146.xyz",
    "content": "16\ncharge = 0\n N 0.951740 -0.081615 0.352065\n C 2.376577 -0.088590 0.045632\n C 2.718336 1.134245 -0.794477\n O 4.037734 1.062087 -1.278652\n C 4.213869 0.014799 -2.199638\n C 3.554787 -1.257852 -1.780685\n C 2.726328 -1.311831 -0.747122\n H 0.732502 0.667164 0.998640\n H 0.684883 -0.946607 0.806564\n H 3.006761 -0.066898 0.951226\n H 2.654604 2.051847 -0.204115\n H 1.992584 1.200287 -1.617753\n H 5.294094 -0.131047 -2.297726\n H 3.839899 0.312117 -3.194831\n H 3.777324 -2.143882 -2.367787\n H 2.267396 -2.253036 -0.454652"
  },
  {
    "path": "test/qm7/6147.xyz",
    "content": "15\ncharge = 0\n N 1.186968 0.114332 0.446208\n C 2.353345 0.042593 -0.061563\n C 3.109009 -1.246290 -0.306583\n O 4.046284 -1.180787 -1.353361\n C 4.916568 -0.087920 -1.180438\n C 4.147902 1.208223 -1.276251\n N 3.054612 1.183400 -0.330745\n H 0.817171 -0.813347 0.632347\n H 2.398921 -2.033007 -0.562358\n H 3.609901 -1.525791 0.634540\n H 5.667135 -0.148533 -1.969804\n H 5.423486 -0.156898 -0.205904\n H 3.791163 1.337888 -2.307663\n H 4.809563 2.046826 -1.041074\n H 2.497853 2.019913 -0.237932"
  },
  {
    "path": "test/qm7/6148.xyz",
    "content": "13\ncharge = 0\n N 0.886436 -0.060238 -0.092271\n C 2.158520 -0.023464 -0.091266\n C 2.950760 1.271167 -0.104286\n O 4.366710 1.196445 -0.101807\n C 4.950742 -0.027289 -0.088040\n C 4.273781 -1.169481 -0.076627\n N 2.882871 -1.169864 -0.078247\n H 0.492768 0.876469 -0.102732\n H 2.644981 1.850832 0.773317\n H 2.647064 1.831775 -0.994899\n H 6.028925 0.025557 -0.087340\n H 4.770821 -2.126715 -0.065814\n H 2.361731 -2.030181 -0.069588"
  },
  {
    "path": "test/qm7/6149.xyz",
    "content": "13\ncharge = 0\n N 1.078380 -0.049844 -0.104989\n C 2.443924 0.105958 -0.016274\n C 3.256779 1.196178 -0.040463\n C 4.593636 0.679378 -0.001502\n N 5.745188 1.457168 -0.085685\n C 4.486147 -0.670392 0.050708\n O 3.151205 -1.026679 0.033091\n H 0.559709 0.762281 0.187449\n H 0.743870 -0.890991 0.340915\n H 2.957192 2.230240 -0.102759\n H 5.674307 2.323554 0.426297\n H 6.583010 0.963806 0.182157\n H 5.192843 -1.480148 0.086655"
  },
  {
    "path": "test/qm7/6150.xyz",
    "content": "17\ncharge = 0\n N 0.906735 -0.107661 0.146848\n C 2.335172 0.000337 0.092865\n C 2.772682 -0.010956 -1.366656\n O 4.158585 0.109031 -1.556106\n C 3.108399 1.068350 0.917946\n N 4.111112 0.029980 1.206198\n C 3.121311 -1.026281 0.933025\n H 0.458870 0.604307 -0.416941\n H 0.561274 -0.020573 1.093803\n H 2.274835 0.823952 -1.882294\n H 2.404211 -0.941618 -1.817977\n H 4.584643 0.050743 -0.682941\n H 2.526036 1.381949 1.794980\n H 3.492847 1.949374 0.396012\n H 4.530821 0.037988 2.125969\n H 2.545902 -1.338693 1.814721\n H 3.510956 -1.911130 0.422138"
  },
  {
    "path": "test/qm7/6151.xyz",
    "content": "12\ncharge = 0\n N 0.908807 0.109635 -0.041966\n C 2.277077 0.077675 -0.035712\n C 3.151595 1.117505 -0.032148\n O 4.449482 0.622889 -0.026196\n C 4.349562 -0.704305 -0.026175\n O 5.489448 -1.399186 -0.020857\n C 3.063320 -1.124909 -0.031760\n H 0.410422 0.976270 -0.043629\n H 0.382746 -0.739647 -0.042988\n H 3.052566 2.187527 -0.032981\n H 6.223485 -0.775620 -0.017710\n H 2.718291 -2.145426 -0.032957"
  },
  {
    "path": "test/qm7/6152.xyz",
    "content": "16\ncharge = 0\n N 1.012470 -0.008309 0.152671\n C 2.456698 -0.101137 0.042050\n C 2.980248 -1.474418 -0.378011\n O 2.604219 -1.763256 -1.710893\n C 3.077752 -0.778619 -2.579736\n O 2.560948 0.485182 -2.294554\n C 2.942462 0.900782 -0.994316\n H 0.655904 -0.715786 0.783932\n H 0.597937 -0.188335 -0.754946\n H 2.898995 0.160638 1.010508\n H 2.560344 -2.266878 0.245288\n H 4.078130 -1.506416 -0.285224\n H 2.749321 -1.046252 -3.583444\n H 4.182393 -0.745013 -2.530909\n H 2.488981 1.877976 -0.828369\n H 4.037399 0.996651 -0.943358"
  },
  {
    "path": "test/qm7/6153.xyz",
    "content": "16\ncharge = 0\n N 0.975677 -0.012308 0.142435\n C 2.408520 0.090657 0.064218\n C 2.800060 0.092501 -1.406429\n O 4.181712 0.006749 -1.640596\n C 3.159506 1.134485 0.924255\n O 3.958060 0.120667 1.533220\n C 3.184401 -0.921735 0.919069\n H 0.520660 0.718728 -0.391688\n H 0.651064 0.057521 1.098608\n H 2.368707 0.986810 -1.885297\n H 2.351877 -0.783186 -1.880978\n H 4.623165 0.747709 -1.216566\n H 2.516234 1.650330 1.648992\n H 3.768500 1.887999 0.405147\n H 2.558107 -1.449748 1.647470\n H 3.813060 -1.632299 0.377231"
  },
  {
    "path": "test/qm7/6154.xyz",
    "content": "14\ncharge = 0\n N 0.996778 0.094387 -0.125717\n C 2.429089 0.097132 0.042745\n C 3.029441 1.181845 0.946079\n O 4.269789 0.657950 1.414943\n C 4.273115 -0.696010 1.330553\n O 5.192082 -1.352430 1.710108\n C 2.974091 -1.154518 0.709572\n H 0.679727 0.915137 -0.625669\n H 0.521123 0.073743 0.769017\n H 2.878565 0.187941 -0.951588\n H 2.372132 1.374518 1.803144\n H 3.229913 2.124957 0.435726\n H 2.311218 -1.481516 1.519586\n H 3.132658 -2.003846 0.048392"
  },
  {
    "path": "test/qm7/6155.xyz",
    "content": "15\ncharge = 0\n N 0.973652 0.117074 0.463155\n C 2.352090 0.032921 0.018473\n C 2.671845 1.207763 -0.882177\n O 4.019167 1.179446 -1.321849\n N 4.445025 0.008093 -1.901767\n C 3.771033 -1.048886 -1.692271\n C 2.569050 -1.211403 -0.818991\n H 0.847048 0.896405 1.098104\n H 0.709592 -0.720500 0.968123\n H 3.083769 0.036431 0.841260\n H 2.565247 2.163707 -0.365105\n H 1.994825 1.196190 -1.746616\n H 4.176983 -1.922313 -2.195847\n H 2.703572 -2.101844 -0.195586\n H 1.679703 -1.392092 -1.434995"
  },
  {
    "path": "test/qm7/6156.xyz",
    "content": "13\ncharge = 0\n N 1.394489 0.067238 0.741154\n C 2.289925 -0.093591 -0.129962\n N 2.846393 -1.250134 -0.668754\n C 3.997759 -0.928988 -1.447408\n C 5.089003 -0.127448 -0.774941\n C 3.966743 0.557217 -1.487116\n O 2.875200 0.983131 -0.718061\n H 1.022774 -0.823326 1.053160\n H 2.869487 -2.054294 -0.063293\n H 4.199366 -1.542715 -2.316031\n H 6.057549 -0.104892 -1.259547\n H 5.103943 -0.088676 0.308072\n H 4.121569 1.154398 -2.374362"
  },
  {
    "path": "test/qm7/6157.xyz",
    "content": "13\ncharge = 0\n N 1.193000 0.097003 0.619557\n C 2.268952 -0.199710 0.013668\n N 2.732226 -1.403033 -0.459421\n C 4.062897 -1.368043 -1.028280\n C 4.423293 0.094704 -0.955031\n O 3.552284 0.912390 -1.709531\n C 3.325260 0.805236 -0.304372\n H 0.605766 -0.721682 0.772210\n H 2.105808 -2.169489 -0.629704\n H 4.079764 -1.726358 -2.063220\n H 4.772113 -1.965205 -0.442986\n H 5.459513 0.409689 -0.900602\n H 3.413315 1.712788 0.278913"
  },
  {
    "path": "test/qm7/6158.xyz",
    "content": "11\ncharge = 0\n N 1.186952 -0.074681 0.294872\n C 2.411160 -0.102685 -0.002429\n N 3.253050 -1.174492 -0.264185\n C 4.521964 -0.721023 -0.546044\n C 4.624639 0.621520 -0.497754\n C 3.310239 1.146393 -0.151630\n O 2.937193 2.279783 0.000183\n H 0.776319 -1.007530 0.343292\n H 2.980801 -2.140104 -0.250903\n H 5.298341 -1.439575 -0.772724\n H 5.509863 1.207984 -0.679688"
  },
  {
    "path": "test/qm7/6159.xyz",
    "content": "13\ncharge = 0\n N 1.192118 0.024988 0.472743\n C 2.385379 0.113500 0.050002\n N 3.145804 1.183304 -0.317585\n C 4.497095 0.901837 -0.761593\n C 4.616592 -0.617544 -0.652778\n C 3.275236 -1.102770 -0.140533\n O 2.967168 -2.236346 0.075612\n H 0.741187 0.936703 0.540641\n H 2.788747 2.121837 -0.285827\n H 5.229940 1.412181 -0.129072\n H 4.650472 1.247505 -1.788565\n H 5.396265 -0.934670 0.042074\n H 4.825296 -1.098314 -1.610119"
  },
  {
    "path": "test/qm7/6160.xyz",
    "content": "11\ncharge = 0\n N 1.030254 -0.011954 -0.050089\n C 2.277840 -0.072856 0.096032\n O 3.020888 1.131221 0.136997\n C 4.340831 1.102336 0.290693\n C 5.023193 -0.044786 0.412144\n C 4.237006 -1.240202 0.365301\n N 2.959925 -1.261374 0.218492\n H 0.720824 0.953537 -0.121442\n H 4.776379 2.095009 0.304254\n H 6.095394 -0.057248 0.536642\n H 4.730577 -2.206783 0.457988"
  },
  {
    "path": "test/qm7/6161.xyz",
    "content": "15\ncharge = 0\n N 1.170576 0.057897 0.586528\n C 2.297408 -0.072006 0.019266\n N 2.941533 -1.256128 -0.268188\n C 4.087718 -1.391911 -1.140954\n C 4.915378 -0.129745 -1.060779\n C 3.985701 1.042666 -1.249401\n O 2.971260 1.063367 -0.257759\n H 0.771047 -0.845284 0.820626\n H 2.351400 -2.065180 -0.181685\n H 3.781496 -1.560628 -2.184252\n H 4.668130 -2.263420 -0.826213\n H 5.688136 -0.131052 -1.832833\n H 5.405180 -0.055474 -0.085970\n H 3.522383 1.010096 -2.244816\n H 4.502655 1.997312 -1.149270"
  },
  {
    "path": "test/qm7/6162.xyz",
    "content": "13\ncharge = 0\n N 0.991188 0.018121 -0.068106\n C 2.254429 -0.067265 -0.065501\n N 2.992847 -1.234084 -0.073548\n C 4.374211 -1.258172 -0.070293\n C 5.077619 -0.134519 -0.058856\n C 4.372405 1.172155 -0.049370\n O 2.947589 1.079918 -0.053887\n H 0.559980 -0.900288 -0.077113\n H 2.479182 -2.094812 -0.082293\n H 4.823701 -2.242800 -0.077648\n H 6.158271 -0.146969 -0.056263\n H 4.645842 1.773941 -0.924334\n H 4.641256 1.758682 0.837302"
  },
  {
    "path": "test/qm7/6163.xyz",
    "content": "11\ncharge = 0\n N 1.107427 -0.086757 -0.301247\n C 2.345838 -0.106264 -0.034978\n N 3.198504 -1.173741 0.203021\n C 4.493713 -0.748978 0.458418\n O 5.435649 -1.458779 0.696968\n C 4.437288 0.737091 0.369241\n C 3.188667 1.100466 0.082965\n H 0.706508 -1.022868 -0.338568\n H 2.936719 -2.144390 0.197278\n H 5.308893 1.355255 0.523859\n H 2.779204 2.090166 -0.056066"
  },
  {
    "path": "test/qm7/6164.xyz",
    "content": "13\ncharge = 0\n N 0.980007 0.088107 0.037263\n C 2.377353 0.037509 0.030223\n C 3.236145 1.103849 0.135780\n O 2.871907 2.400329 0.266100\n C 4.561921 0.618652 0.085217\n C 4.474187 -0.746019 -0.051260\n N 3.161069 -1.094436 -0.084275\n H 0.539151 -0.204572 -0.824290\n H 0.541419 -0.369564 0.824959\n H 1.906541 2.411315 0.268495\n H 5.466265 1.202525 0.142353\n H 5.253237 -1.487198 -0.126597\n H 2.807999 -2.028597 -0.177059"
  },
  {
    "path": "test/qm7/6165.xyz",
    "content": "13\ncharge = 0\n N 1.225982 0.159601 0.562174\n C 2.359123 -0.006919 0.019225\n N 2.854599 -1.151391 -0.617110\n O 4.275407 -1.115994 -0.645297\n C 4.614663 0.239280 -0.537054\n C 3.989959 1.191036 -1.487004\n C 3.414131 1.017710 -0.093427\n H 0.680333 -0.700962 0.576556\n H 2.598796 -2.035990 -0.198829\n H 5.616430 0.372711 -0.152095\n H 3.425676 0.800363 -2.324346\n H 4.519672 2.117411 -1.668085\n H 3.419339 1.826134 0.622302"
  },
  {
    "path": "test/qm7/6166.xyz",
    "content": "13\ncharge = 0\n N 0.922783 0.082122 -0.086886\n C 2.194494 0.111758 -0.036301\n N 2.983989 1.248023 -0.232815\n O 4.204400 1.227224 0.484302\n C 5.010475 0.201859 -0.046570\n C 4.293889 -1.106183 0.007541\n C 2.965284 -1.128936 0.067134\n H 0.524250 1.016312 -0.182736\n H 2.531718 2.113654 0.029945\n H 5.903984 0.190610 0.581907\n H 5.315589 0.440806 -1.077588\n H 4.877672 -2.020729 -0.001784\n H 2.387973 -2.041720 0.135840"
  },
  {
    "path": "test/qm7/6167.xyz",
    "content": "13\ncharge = 0\n N 1.478902 0.270221 0.557057\n C 2.526563 -0.033187 -0.059719\n O 2.680521 -1.134764 -0.854818\n C 4.035300 -1.264956 -1.265869\n C 4.669595 0.044603 -0.875135\n C 4.028841 1.274137 -1.359357\n N 3.709696 0.744015 -0.022100\n H 0.758853 -0.429510 0.396214\n H 4.056942 -1.471285 -2.338413\n H 4.497992 -2.100460 -0.732103\n H 5.701734 0.048050 -0.545612\n H 3.263256 1.186312 -2.124478\n H 4.571815 2.211004 -1.344087"
  },
  {
    "path": "test/qm7/6168.xyz",
    "content": "12\ncharge = 0\n N 0.895656 0.126092 -0.105692\n C 2.280518 0.138881 -0.118386\n C 3.128679 1.192425 -0.003246\n O 2.798725 2.490215 0.151999\n C 4.454612 0.680208 -0.076225\n C 4.310754 -0.658187 -0.231377\n O 3.012968 -1.014712 -0.260175\n H 0.478979 -0.193330 -0.970920\n H 0.495747 -0.386568 0.669858\n H 1.834630 2.534082 0.167185\n H 5.375999 1.236700 -0.020199\n H 5.026153 -1.457886 -0.332112"
  },
  {
    "path": "test/qm7/6169.xyz",
    "content": "18\ncharge = 0\n N 2.769947 1.102834 0.098710\n C 2.191768 -0.172992 -0.292154\n C 2.635444 -1.258116 0.644842\n C 2.625066 -2.687909 0.204500\n C 3.932206 -1.970087 0.402938\n C 4.814515 -2.353866 1.551596\n O 5.624567 -3.476812 1.269748\n H 2.458058 1.844312 -0.515480\n H 3.780041 1.063333 0.031969\n H 2.436260 -0.480400 -1.322788\n H 1.101730 -0.076973 -0.244879\n H 2.386021 -1.072655 1.685613\n H 2.311582 -2.906917 -0.809482\n H 2.339209 -3.437531 0.934494\n H 4.465403 -1.701050 -0.505466\n H 4.192881 -2.529316 2.442606\n H 5.507137 -1.543619 1.794469\n H 5.050185 -4.170946 0.934254"
  },
  {
    "path": "test/qm7/6170.xyz",
    "content": "18\ncharge = 0\n N 3.887366 -0.184773 -0.606116\n C 2.598645 -0.067137 0.062525\n C 2.677347 -0.640469 1.457102\n C 1.381518 -0.824742 2.272657\n C 1.933988 -2.173611 2.772556\n C 2.954607 -2.151338 1.618089\n O 2.518580 -2.841342 0.462954\n H 3.875382 0.313282 -1.487232\n H 4.053518 -1.160373 -0.825967\n H 1.777013 -0.558373 -0.477946\n H 2.342560 0.995223 0.137947\n H 3.425832 -0.087735 2.031735\n H 0.516195 -0.957758 1.619907\n H 1.144771 -0.067538 3.021240\n H 2.425030 -2.086633 3.744188\n H 1.252092 -3.026507 2.796370\n H 3.984647 -2.433432 1.864318\n H 2.519118 -3.781943 0.657194"
  },
  {
    "path": "test/qm7/6171.xyz",
    "content": "14\ncharge = 0\n N 3.435210 0.446617 -0.763440\n C 2.469400 -0.460097 -0.171269\n C 2.938242 -0.907940 1.165758\n C 3.880125 -0.445029 2.023502\n C 3.845343 -1.310751 3.159121\n C 2.886443 -2.227904 2.902029\n O 2.327985 -1.998464 1.689197\n H 3.071913 0.842065 -1.620038\n H 4.289729 -0.046458 -0.991229\n H 2.245380 -1.354690 -0.773173\n H 1.520900 0.079513 -0.061800\n H 4.508327 0.415277 1.860938\n H 4.454673 -1.254120 4.047120\n H 2.499709 -3.072009 3.448294"
  },
  {
    "path": "test/qm7/6172.xyz",
    "content": "10\ncharge = 0\n N 0.928569 -0.066040 0.044162\n C 2.078699 0.007165 0.048235\n C 3.483250 0.131007 0.053137\n C 4.294347 1.224492 0.053503\n C 5.621435 0.724219 0.059624\n C 5.511798 -0.628170 0.062478\n O 4.221831 -1.007030 0.058616\n H 3.970045 2.252534 0.049823\n H 6.536368 1.294026 0.061638\n H 6.235267 -1.426805 0.067083"
  },
  {
    "path": "test/qm7/6173.xyz",
    "content": "18\ncharge = 0\n N 3.058784 -0.767813 -0.852688\n C 2.284469 -0.074933 0.160066\n C 2.894150 -0.296952 1.525481\n C 2.181515 0.429730 2.660001\n C 2.345066 -0.535513 3.826691\n C 2.235260 -1.874766 3.119870\n O 2.837028 -1.689940 1.850265\n H 2.629474 -0.672020 -1.763742\n H 3.082311 -1.756631 -0.632247\n H 1.226712 -0.383022 0.209962\n H 2.301219 0.999409 -0.055518\n H 3.953600 -0.011851 1.480886\n H 1.120876 0.555754 2.417533\n H 2.604015 1.417512 2.848551\n H 1.596295 -0.404862 4.609642\n H 3.335009 -0.425717 4.277984\n H 1.182466 -2.167515 3.000181\n H 2.756561 -2.685368 3.635273"
  },
  {
    "path": "test/qm7/6174.xyz",
    "content": "14\ncharge = 0\n N 1.306509 -0.367005 0.850805\n C 2.356945 -0.146828 0.438451\n C 3.704089 0.146827 -0.080801\n C 4.360693 1.320834 0.688480\n C 5.550371 0.657729 1.395462\n C 5.204508 -0.819831 1.321731\n O 4.551550 -0.966752 0.069941\n H 3.607893 0.347126 -1.150525\n H 3.657869 1.759156 1.396747\n H 4.673291 2.105146 0.000190\n H 5.678062 1.010454 2.419385\n H 6.476460 0.849972 0.850838\n H 4.531183 -1.115259 2.137895\n H 6.067786 -1.484860 1.319992"
  },
  {
    "path": "test/qm7/6175.xyz",
    "content": "12\ncharge = 0\n N 0.929946 0.011039 0.044532\n C 2.079192 -0.036118 0.002465\n C 3.498454 -0.116984 -0.047590\n C 4.253121 -1.214671 -0.060667\n C 5.690053 -0.787106 -0.044793\n C 5.555139 0.719164 -0.305400\n O 4.175672 1.059874 -0.062357\n H 3.884781 -2.227905 -0.028902\n H 6.293217 -1.280195 -0.810164\n H 6.151784 -1.008602 0.924334\n H 5.775574 0.966510 -1.347784\n H 6.167576 1.340384 0.346606"
  },
  {
    "path": "test/qm7/6178.xyz",
    "content": "16\ncharge = 0\n N 2.034657 1.418540 -0.203651\n C 2.495849 0.057645 -0.011913\n C 3.208737 -0.078713 1.313310\n C 3.730948 -1.501761 1.585410\n C 5.217227 -1.292895 1.603013\n C 5.464431 -0.001156 1.435108\n O 4.372322 0.788795 1.296670\n H 1.577198 1.521560 -1.099960\n H 2.828382 2.047908 -0.195576\n H 3.175486 -0.310939 -0.798478\n H 1.628979 -0.611798 0.005427\n H 2.560953 0.294659 2.110161\n H 3.414917 -2.195007 0.797071\n H 3.354989 -1.902333 2.531791\n H 5.959857 -2.064006 1.737494\n H 6.410659 0.521601 1.396944"
  },
  {
    "path": "test/qm7/6179.xyz",
    "content": "13\ncharge = 0\n N 3.310278 0.572515 -0.725525\n C 2.223892 -0.280500 -0.284813\n C 2.729887 -1.323783 0.645895\n C 3.874970 -1.456036 1.359161\n C 3.688367 -2.682844 2.038665\n N 2.542313 -3.232981 1.757970\n O 1.933412 -2.373761 0.870094\n H 2.951084 1.375825 -1.223161\n H 3.924845 0.072389 -1.355734\n H 1.667157 -0.782301 -1.090135\n H 1.495976 0.338844 0.251065\n H 4.706022 -0.773541 1.394022\n H 4.352918 -3.186215 2.726486"
  },
  {
    "path": "test/qm7/6180.xyz",
    "content": "9\ncharge = 0\n N 0.914385 -0.054837 0.021101\n C 2.062542 0.024468 0.024972\n C 3.470713 0.152934 0.029620\n C 4.279953 1.242314 0.030022\n C 5.571018 0.670095 0.035825\n N 5.524093 -0.633012 0.038574\n O 4.204738 -0.970772 0.034703\n H 3.992114 2.279581 0.026696\n H 6.531535 1.163928 0.038088"
  },
  {
    "path": "test/qm7/6181.xyz",
    "content": "11\ncharge = 0\n N 0.926967 0.008281 0.219946\n C 2.071564 0.051616 0.129147\n C 3.533715 0.072081 0.030506\n C 4.088910 -1.162902 -0.687384\n C 4.475706 -0.527341 -1.984669\n N 4.402363 0.735919 -1.993982\n O 3.951586 1.191682 -0.768403\n H 3.945352 0.208934 1.032072\n H 3.350505 -1.956761 -0.800594\n H 4.962261 -1.579952 -0.178847\n H 4.828670 -1.043656 -2.867591"
  },
  {
    "path": "test/qm7/6182.xyz",
    "content": "15\ncharge = 0\n N 1.795935 1.079446 -0.689591\n C 2.482055 -0.029280 -0.058611\n C 3.011304 -0.980276 -1.110328\n C 3.706198 -2.208106 -0.529810\n C 2.689635 -3.255328 -0.848106\n N 1.725304 -2.850049 -1.564476\n O 1.888422 -1.515839 -1.858112\n H 1.426435 1.717174 0.003067\n H 1.011996 0.729666 -1.227790\n H 1.862175 -0.611630 0.643918\n H 3.336697 0.357742 0.507247\n H 3.623843 -0.429906 -1.827487\n H 3.885187 -2.117990 0.545687\n H 4.666102 -2.430843 -1.004635\n H 2.717412 -4.293602 -0.543505"
  },
  {
    "path": "test/qm7/6183.xyz",
    "content": "14\ncharge = 0\n N 3.413405 0.777657 -0.648312\n C 2.437644 -0.188504 -0.170877\n C 2.864509 -0.787087 1.126918\n C 3.816424 -0.320236 1.971539\n O 3.927950 -1.119585 3.059551\n C 3.029155 -2.114106 2.909167\n C 2.350568 -1.969633 1.748053\n H 3.074494 1.245505 -1.478581\n H 4.276531 0.309045 -0.896517\n H 2.228844 -1.003442 -0.882108\n H 1.487487 0.339318 -0.029152\n H 4.464830 0.538155 1.934408\n H 2.991676 -2.844833 3.700252\n H 1.577975 -2.623055 1.372758"
  },
  {
    "path": "test/qm7/6184.xyz",
    "content": "10\ncharge = 0\n N 0.897335 0.037581 -0.094667\n C 2.048803 0.008031 -0.091946\n C 3.462142 -0.042406 -0.087253\n C 4.307993 1.024945 -0.084762\n O 5.578770 0.605617 -0.080526\n C 5.562323 -0.749659 -0.080167\n C 4.294104 -1.209547 -0.084144\n H 4.139475 2.088856 -0.085631\n H 6.524114 -1.233987 -0.076902\n H 3.968740 -2.236621 -0.084901"
  },
  {
    "path": "test/qm7/6185.xyz",
    "content": "18\ncharge = 0\n N 2.671717 -1.384545 0.271533\n C 2.401863 0.033599 0.088045\n C 2.896180 0.844002 1.268854\n C 2.692346 2.349172 1.133598\n C 2.772659 2.809650 2.578209\n O 2.261581 1.742198 3.363941\n C 2.155069 0.570579 2.573599\n H 2.427678 -1.904948 -0.561331\n H 2.109061 -1.761510 1.024703\n H 1.334883 0.267058 -0.070364\n H 2.930812 0.359630 -0.812934\n H 3.961103 0.630526 1.412942\n H 1.699647 2.555543 0.719158\n H 3.435004 2.829062 0.493674\n H 2.182652 3.707892 2.779780\n H 3.812118 3.011877 2.869275\n H 1.092681 0.359909 2.371886\n H 2.570625 -0.271095 3.135034"
  },
  {
    "path": "test/qm7/6186.xyz",
    "content": "14\ncharge = 0\n N 0.903814 -0.103619 0.474224\n C 2.025652 -0.054514 0.225058\n C 3.444566 -0.006619 -0.073598\n C 4.185533 1.196856 0.561537\n C 5.374275 0.536722 1.270818\n O 5.523306 -0.735656 0.673921\n C 4.221783 -1.218163 0.482316\n H 3.555699 0.021255 -1.159993\n H 3.548579 1.745337 1.254806\n H 4.510696 1.887463 -0.215918\n H 5.169704 0.426193 2.344506\n H 6.311804 1.078951 1.148615\n H 3.774361 -1.547422 1.430816\n H 4.255217 -2.060684 -0.207808"
  },
  {
    "path": "test/qm7/6187.xyz",
    "content": "12\ncharge = 0\n N 0.904404 0.078020 -0.016918\n C 2.055503 0.024933 -0.028021\n C 3.471069 0.003686 -0.039009\n C 4.254457 -1.069122 -0.110240\n C 5.678844 -0.641328 -0.093515\n O 5.646547 0.770806 -0.007424\n C 4.316353 1.245446 0.031683\n H 3.925518 -2.097549 -0.171140\n H 6.211452 -0.953309 -1.002919\n H 6.222855 -1.061006 0.764394\n H 4.125292 1.917382 -0.814586\n H 4.138007 1.807653 0.957075"
  },
  {
    "path": "test/qm7/6188.xyz",
    "content": "16\ncharge = 0\n N 1.499161 1.028800 0.676695\n C 2.277523 0.011360 -0.025028\n C 2.706008 -1.081568 0.892845\n C 2.485257 -2.384226 0.785796\n C 3.138241 -3.113921 1.909421\n O 3.765850 -2.107862 2.688099\n C 3.534091 -0.834980 2.117005\n H 1.176790 1.729596 0.020930\n H 2.074892 1.513043 1.354797\n H 3.175717 0.418637 -0.520877\n H 1.650184 -0.414319 -0.811847\n H 1.916242 -2.873512 0.005086\n H 3.889856 -3.837569 1.562461\n H 2.415589 -3.664976 2.528190\n H 4.493510 -0.352051 1.873637\n H 3.016579 -0.192833 2.844590"
  },
  {
    "path": "test/qm7/6189.xyz",
    "content": "18\ncharge = 0\n N 2.651453 -1.412390 0.124691\n C 2.397257 0.017609 0.209828\n C 2.784401 0.706921 -1.074564\n C 2.681676 2.244264 -1.135855\n C 4.015966 2.284098 -1.889832\n O 3.757838 2.378044 -3.273676\n C 4.288174 0.844280 -1.407888\n H 2.384249 -1.877511 0.982964\n H 3.641615 -1.584124 -0.005359\n H 2.922728 0.513768 1.044886\n H 1.325253 0.162064 0.384576\n H 2.250777 0.245833 -1.908217\n H 2.767884 2.696711 -0.144298\n H 1.832890 2.683096 -1.661144\n H 4.737201 3.049548 -1.579245\n H 4.573374 2.190588 -3.745873\n H 4.904069 0.838664 -0.502550\n H 4.720894 0.158518 -2.139824"
  },
  {
    "path": "test/qm7/6190.xyz",
    "content": "13\ncharge = 0\n N 1.261028 -0.714566 0.200665\n C 2.189798 0.297579 -0.278707\n C 2.934905 -0.200031 -1.471045\n N 4.229234 -0.052380 -1.548536\n O 4.604795 -0.589423 -2.755373\n C 3.520468 -1.059825 -3.375453\n C 2.419487 -0.852628 -2.622603\n H 0.679133 -0.337758 0.937526\n H 1.766504 -1.501308 0.589711\n H 2.927239 0.642192 0.457838\n H 1.603739 1.172661 -0.578731\n H 3.687338 -1.514030 -4.339901\n H 1.397941 -1.122782 -2.827382"
  },
  {
    "path": "test/qm7/6191.xyz",
    "content": "9\ncharge = 0\n N 0.925639 0.092713 -0.093010\n C 2.075290 0.074503 -0.092773\n C 3.495622 -0.007331 -0.092501\n N 4.224941 1.083379 -0.092528\n O 5.511854 0.654531 -0.092227\n C 5.546953 -0.680844 -0.092023\n C 4.292666 -1.180518 -0.092178\n H 6.527032 -1.130792 -0.091776\n H 3.969483 -2.206921 -0.092083"
  },
  {
    "path": "test/qm7/6192.xyz",
    "content": "15\ncharge = 0\n N 2.769616 -1.276566 0.217876\n C 2.503380 0.145355 0.077610\n C 2.883773 0.618670 -1.305497\n C 2.972196 2.144760 -1.525368\n C 4.441527 1.896405 -1.888520\n O 5.354399 2.558846 -2.292575\n N 4.319211 0.564573 -1.599296\n H 2.326620 -1.646725 1.048440\n H 3.764142 -1.436566 0.324521\n H 3.023233 0.772684 0.818687\n H 1.429571 0.311221 0.209104\n H 2.283566 0.096373 -2.056371\n H 2.825601 2.755459 -0.633676\n H 2.379689 2.540969 -2.349123\n H 4.913667 -0.206958 -1.861203"
  },
  {
    "path": "test/qm7/6193.xyz",
    "content": "14\ncharge = 0\n N 3.289601 -0.222020 -0.957799\n C 2.318687 -0.098117 0.109976\n C 2.911731 -0.586165 1.401004\n C 1.973388 -0.777748 2.589237\n C 2.315579 -2.244621 2.417912\n O 2.042008 -3.276214 2.930870\n O 3.150965 -2.034813 1.362267\n H 2.920982 0.138687 -1.827715\n H 3.518027 -1.197689 -1.107477\n H 1.373581 -0.638996 -0.062723\n H 2.066572 0.960126 0.239077\n H 3.852998 -0.078140 1.616733\n H 0.922492 -0.545018 2.414527\n H 2.295280 -0.354772 3.539802"
  },
  {
    "path": "test/qm7/6194.xyz",
    "content": "15\ncharge = 0\n N 1.228715 0.261271 0.300646\n C 1.455160 -0.964002 -0.445457\n C 2.413389 -1.864582 0.279109\n C 3.164113 -2.911310 -0.474921\n N 3.839160 -1.759897 0.045682\n C 4.478541 -0.825706 -0.728499\n O 5.137692 -1.067200 -1.706150\n H 0.484506 0.804259 -0.117203\n H 2.056704 0.844143 0.305111\n H 1.822069 -0.815142 -1.474092\n H 0.497898 -1.489338 -0.523095\n H 2.146462 -2.066042 1.313283\n H 3.036278 -2.952014 -1.552914\n H 3.392321 -3.857079 0.004027\n H 4.389799 0.194727 -0.309727"
  },
  {
    "path": "test/qm7/6195.xyz",
    "content": "17\ncharge = 0\n N 2.119613 1.294007 -0.634527\n C 2.405024 0.019966 0.007400\n C 3.076234 -0.906428 -0.961230\n C 3.102395 -2.413082 -0.764725\n N 2.495574 -3.117479 0.326221\n C 2.262238 -1.805512 -1.834939\n O 2.621776 -1.910098 -3.174175\n H 1.596310 1.902024 -0.017210\n H 1.557247 1.147041 -1.464259\n H 1.513778 -0.475882 0.425032\n H 3.075301 0.210984 0.853487\n H 3.960247 -0.496737 -1.439908\n H 4.011591 -2.884045 -1.126626\n H 1.514705 -2.891696 0.417570\n H 2.943088 -2.895793 1.207016\n H 1.185606 -1.803369 -1.647632\n H 2.508384 -2.825281 -3.445893"
  },
  {
    "path": "test/qm7/6196.xyz",
    "content": "15\ncharge = 0\n N 3.210865 0.164669 -0.984185\n C 2.304767 0.028684 0.140392\n C 2.972962 -0.801122 1.215154\n C 2.120312 -1.254914 2.421449\n N 2.366744 -2.628166 1.999434\n C 3.080396 -2.299249 0.886072\n O 3.553220 -2.950551 -0.006379\n H 2.775334 0.675362 -1.740867\n H 3.463640 -0.752389 -1.335868\n H 1.336360 -0.437487 -0.110234\n H 2.083184 1.025146 0.537650\n H 3.936509 -0.365666 1.487197\n H 1.069645 -0.955900 2.366113\n H 2.525260 -1.007001 3.404915\n H 2.013591 -3.513394 2.327466"
  },
  {
    "path": "test/qm7/6197.xyz",
    "content": "13\ncharge = 0\n N 1.347438 0.638366 0.042842\n C 2.324089 -0.426985 -0.076442\n C 2.835405 -0.488479 -1.467661\n C 2.773611 0.327726 -2.542435\n N 3.446444 -0.259668 -3.599973\n C 3.871677 -1.372613 -3.123426\n O 3.541514 -1.593775 -1.835460\n H 1.098512 0.786386 1.011204\n H 0.500648 0.404180 -0.460132\n H 1.956216 -1.426994 0.202224\n H 3.155125 -0.206971 0.603830\n H 2.300867 1.292335 -2.621229\n H 4.448634 -2.139100 -3.617133"
  },
  {
    "path": "test/qm7/6198.xyz",
    "content": "9\ncharge = 0\n N 1.028924 -0.090581 0.083111\n C 2.179549 -0.034611 0.085993\n C 3.583091 0.072521 0.089385\n C 4.434274 1.130048 0.087961\n N 5.722606 0.660992 0.093079\n C 5.596882 -0.621845 0.097216\n O 4.333122 -1.065451 0.095380\n H 4.195565 2.181397 0.083639\n H 6.375098 -1.369371 0.101925"
  },
  {
    "path": "test/qm7/6199.xyz",
    "content": "17\ncharge = 0\n N 1.552525 -1.134681 -0.665548\n C 2.038254 -0.147303 0.286133\n C 3.111962 0.715749 -0.333942\n C 4.201314 -0.000834 -1.086727\n N 4.727985 -1.109848 -0.304391\n C 2.848137 2.113569 -0.652432\n O 3.559469 1.764680 0.527237\n H 0.695835 -1.552419 -0.326750\n H 2.236871 -1.880089 -0.734780\n H 2.455919 -0.588414 1.202038\n H 1.211139 0.498677 0.589979\n H 4.954281 0.745258 -1.377344\n H 3.766157 -0.406088 -2.004913\n H 5.194862 -0.762038 0.524896\n H 5.416554 -1.625345 -0.836932\n H 1.850100 2.514950 -0.493446\n H 3.437523 2.617480 -1.415977"
  },
  {
    "path": "test/qm7/6200.xyz",
    "content": "13\ncharge = 0\n N 1.006586 -0.167561 0.096067\n C 2.426465 -0.202087 -0.212775\n C 2.845955 1.048166 -0.907945\n C 2.217499 2.247568 -0.946460\n O 2.919975 3.122961 -1.671000\n N 4.054147 2.513034 -2.137768\n C 4.005733 1.291407 -1.688782\n H 0.748426 -0.956025 0.674643\n H 0.459125 -0.224874 -0.754335\n H 2.734644 -1.066114 -0.821633\n H 2.971069 -0.288909 0.733963\n H 1.294935 2.603041 -0.517012\n H 4.808342 0.610994 -1.938154"
  },
  {
    "path": "test/qm7/6201.xyz",
    "content": "9\ncharge = 0\n N 0.983117 0.078538 0.050581\n C 2.134521 0.085468 0.052737\n C 3.546471 0.077272 0.055312\n C 4.396675 1.139201 0.057044\n O 5.648964 0.714343 0.059254\n N 5.671454 -0.662305 0.059062\n C 4.430090 -1.038665 0.056749\n H 4.237574 2.206176 0.056933\n H 4.182735 -2.089827 0.056127"
  },
  {
    "path": "test/qm7/6202.xyz",
    "content": "16\ncharge = 0\n N 2.996410 -0.713832 0.860085\n C 2.387086 0.111215 -0.177557\n C 3.240194 1.318181 -0.437818\n C 2.667542 2.587375 -0.989544\n O 1.312789 2.601226 -1.307206\n C 3.105934 2.540699 0.433815\n O 4.223664 3.291787 0.781412\n H 2.462812 -1.564243 0.992055\n H 2.980273 -0.220923 1.745467\n H 1.362673 0.435717 0.047486\n H 2.328542 -0.487937 -1.091612\n H 4.252111 1.097110 -0.763327\n H 3.315042 3.148972 -1.659857\n H 0.975128 3.485283 -1.139093\n H 2.303171 2.516903 1.171475\n H 4.796540 2.747268 1.328129"
  },
  {
    "path": "test/qm7/6203.xyz",
    "content": "14\ncharge = 0\n N 3.166966 -1.097278 -0.446695\n C 2.364592 0.025037 -0.003092\n C 2.937839 1.306218 -0.575507\n C 2.403481 2.646387 -0.074558\n O 3.709475 2.978028 0.477627\n C 4.225428 1.783118 0.076362\n O 5.317656 1.362524 0.270213\n H 2.806434 -1.967947 -0.079580\n H 4.121464 -0.998430 -0.120052\n H 2.290979 0.130085 1.092147\n H 1.344316 -0.102540 -0.378928\n H 3.031336 1.225037 -1.660178\n H 1.657632 2.593111 0.719903\n H 2.110092 3.370352 -0.833972"
  },
  {
    "path": "test/qm7/6204.xyz",
    "content": "12\ncharge = 0\n N 1.061498 -0.073682 0.224221\n C 2.207136 -0.083110 0.083021\n C 3.603502 -0.052689 -0.087252\n C 4.398518 -1.115179 -0.261049\n O 5.695925 -0.840115 -0.401077\n C 5.854467 0.596996 -0.321406\n C 4.455064 1.194017 -0.101760\n H 4.131463 -2.162356 -0.302678\n H 6.315371 0.922750 -1.254517\n H 6.539737 0.800778 0.501976\n H 4.163453 1.874293 -0.905209\n H 4.381577 1.744807 0.838830"
  },
  {
    "path": "test/qm7/6205.xyz",
    "content": "12\ncharge = 0\n N 0.932481 -0.008452 -0.188651\n C 2.081136 -0.001342 -0.134955\n C 3.541779 0.002413 -0.068153\n C 4.129821 -1.252378 0.621679\n O 4.595727 -0.833817 1.909287\n C 4.609061 0.517238 1.901504\n C 4.073088 1.093483 0.833477\n H 3.910658 0.084316 -1.094744\n H 4.986962 -1.626800 0.056801\n H 3.403826 -2.052027 0.758391\n H 5.047264 0.973541 2.778357\n H 3.959097 2.150225 0.655607"
  },
  {
    "path": "test/qm7/6206.xyz",
    "content": "16\ncharge = 0\n N 3.707410 0.176860 0.888619\n C 2.643797 -0.068435 -0.086151\n C 2.940465 0.568724 -1.395091\n C 3.144172 -0.031527 -2.562041\n O 3.399818 0.788016 -3.613259\n C 3.198202 2.130265 -3.137805\n C 3.119016 2.051051 -1.608655\n H 3.460062 -0.237086 1.779719\n H 3.803760 1.171833 1.054485\n H 1.657383 0.279826 0.265950\n H 2.560049 -1.149432 -0.230241\n H 3.148054 -1.088078 -2.795541\n H 2.261865 2.497374 -3.569892\n H 4.019806 2.744182 -3.507331\n H 2.287517 2.643626 -1.214686\n H 4.035325 2.414992 -1.127990"
  },
  {
    "path": "test/qm7/6207.xyz",
    "content": "18\ncharge = 0\n N 1.541624 0.981964 -1.134739\n C 2.230001 0.097159 -0.193841\n C 2.992415 -0.974887 -0.929917\n C 4.073404 -0.471004 -1.856370\n O 3.581046 0.266397 -2.947585\n C 3.243044 -2.265268 -0.213997\n C 2.245565 -2.212821 -1.332363\n H 1.147565 1.783996 -0.660096\n H 0.778688 0.489326 -1.584549\n H 1.551547 -0.373123 0.533397\n H 2.935329 0.709796 0.378436\n H 4.628686 -1.320816 -2.265600\n H 4.788271 0.128431 -1.268094\n H 2.899192 0.853804 -2.579926\n H 2.868733 -2.369724 0.797896\n H 4.186223 -2.767223 -0.394319\n H 1.195517 -2.288463 -1.072091\n H 2.507352 -2.670534 -2.278333"
  },
  {
    "path": "test/qm7/6208.xyz",
    "content": "16\ncharge = 0\n N 3.447234 0.328345 -1.114108\n C 2.581874 -0.162444 -0.055193\n C 2.996272 0.417770 1.290132\n C 2.129337 -0.099576 2.451205\n O 1.768516 1.034534 3.255321\n C 2.118658 2.136400 2.542445\n C 2.796244 1.901821 1.426996\n H 3.115594 0.023955 -2.020185\n H 4.385130 -0.038788 -1.004194\n H 2.559865 -1.262511 0.026139\n H 1.558487 0.160662 -0.271160\n H 4.053949 0.161108 1.451209\n H 2.635818 -0.820271 3.093950\n H 1.203606 -0.553144 2.076813\n H 1.808044 3.074805 2.981488\n H 3.170982 2.637944 0.734043"
  },
  {
    "path": "test/qm7/6209.xyz",
    "content": "13\ncharge = 0\n N 1.426215 -0.461472 -1.100524\n C 2.229767 0.124468 -0.035795\n C 2.742481 1.454072 -0.456083\n C 2.556390 2.678191 0.079635\n O 3.243032 3.582105 -0.671475\n C 3.809273 2.844613 -1.638631\n N 3.557695 1.586533 -1.569962\n H 1.209708 -1.426575 -0.884040\n H 1.967218 -0.462575 -1.957858\n H 3.093091 -0.494777 0.255125\n H 1.608372 0.248235 0.855532\n H 2.007691 3.060426 0.922962\n H 4.411079 3.368455 -2.365205"
  },
  {
    "path": "test/qm7/6210.xyz",
    "content": "9\ncharge = 0\n N 0.944289 -0.080827 -0.072463\n C 2.095004 -0.089713 -0.069280\n C 3.512468 -0.070225 -0.065542\n C 4.323474 1.016364 -0.067024\n O 5.595644 0.574094 -0.062120\n C 5.492463 -0.771164 -0.057872\n N 4.289777 -1.216280 -0.059630\n H 4.158024 2.079839 -0.071042\n H 6.413458 -1.332588 -0.053516"
  },
  {
    "path": "test/qm7/6211.xyz",
    "content": "17\ncharge = 0\n N 1.392740 -0.776695 1.183062\n C 2.304024 -0.088467 0.283769\n C 3.296312 -1.029802 -0.360728\n C 4.218749 -0.372716 -1.366494\n O 4.923542 -1.317463 -2.121602\n C 3.742063 -2.242759 0.343740\n N 2.824830 -2.336332 -0.796804\n H 0.516076 -0.281261 1.260123\n H 1.776976 -0.852513 2.115093\n H 2.857865 0.733451 0.760568\n H 1.709835 0.364664 -0.517215\n H 4.948358 0.262837 -0.854095\n H 3.613045 0.279823 -2.017320\n H 4.299138 -2.048346 -2.250360\n H 3.330389 -2.449402 1.325718\n H 4.739358 -2.626733 0.161397\n H 1.880609 -2.471377 -0.442831"
  },
  {
    "path": "test/qm7/6213.xyz",
    "content": "14\ncharge = 0\n N 0.973207 -0.247347 0.446814\n C 2.416453 -0.179747 0.245828\n C 3.048478 0.727834 1.222619\n C 3.985684 0.569109 2.146942\n O 4.299559 1.776949 2.732936\n C 3.226246 2.611043 2.351589\n O 2.686669 2.063874 1.164530\n H 0.544382 -0.783306 -0.297685\n H 0.583558 0.686626 0.399283\n H 2.702908 0.159890 -0.763513\n H 2.845048 -1.175419 0.384447\n H 4.543677 -0.297778 2.456419\n H 3.588274 3.622374 2.165266\n H 2.454657 2.597209 3.139526"
  },
  {
    "path": "test/qm7/6214.xyz",
    "content": "16\ncharge = 0\n N 1.181807 -0.771338 -0.243487\n C 2.579864 -0.379991 -0.180698\n C 2.856541 0.352127 1.105018\n C 2.666730 -0.434828 2.382579\n O 2.767868 0.370447 3.528595\n C 3.716144 1.528892 1.103342\n O 2.297085 1.669462 1.160830\n H 1.002593 -1.336847 -1.062435\n H 0.599156 0.054461 -0.312754\n H 2.906376 0.257108 -1.015648\n H 3.195712 -1.285540 -0.205916\n H 3.446213 -1.199043 2.453817\n H 1.698845 -0.947868 2.329160\n H 2.202193 1.135846 3.374730\n H 4.170692 1.859637 0.172878\n H 4.237780 1.799676 2.016180"
  },
  {
    "path": "test/qm7/6215.xyz",
    "content": "11\ncharge = 0\n N 1.080023 -0.125964 -0.383371\n C 2.206566 -0.080149 -0.160307\n C 3.630295 -0.026615 0.119742\n C 4.187403 -1.295100 0.774988\n O 5.127260 -0.814013 1.744307\n N 4.852794 0.501360 2.024011\n C 4.023455 0.966488 1.188721\n H 4.148750 0.221598 -0.815003\n H 4.714654 -1.950932 0.084560\n H 3.397076 -1.849167 1.289847\n H 3.703324 1.997593 1.244806"
  },
  {
    "path": "test/qm7/6216.xyz",
    "content": "13\ncharge = 0\n N 1.009654 -0.077756 -0.041824\n C 2.362646 0.032262 -0.168142\n C 3.033191 0.730600 -1.099407\n C 4.520481 0.865677 -1.258067\n O 4.669237 1.719789 -2.407516\n N 3.431014 2.071995 -2.902270\n C 2.521701 1.529079 -2.184515\n H 0.610854 -0.625084 0.693687\n H 0.381194 0.383271 -0.671017\n H 2.917906 -0.519010 0.584216\n H 5.031923 -0.080066 -1.469497\n H 5.015172 1.350251 -0.408851\n H 1.488128 1.712502 -2.448416"
  },
  {
    "path": "test/qm7/6217.xyz",
    "content": "15\ncharge = 0\n N 2.981281 1.154493 -0.108240\n C 2.282452 -0.107386 0.054879\n C 3.247781 -1.279307 -0.103582\n C 2.602640 -2.652639 0.078073\n O 3.287242 -3.271545 1.182010\n N 4.255541 -2.419660 1.663833\n C 4.271028 -1.347743 0.987758\n H 2.390796 1.931927 0.156141\n H 3.244615 1.296938 -1.075893\n H 1.444228 -0.250878 -0.645457\n H 1.859422 -0.139356 1.063701\n H 3.740364 -1.189276 -1.079236\n H 2.713045 -3.299701 -0.794503\n H 1.540590 -2.580550 0.333663\n H 4.969675 -0.562419 1.241251"
  },
  {
    "path": "test/qm7/6218.xyz",
    "content": "17\ncharge = 0\n N 1.972779 -0.988073 0.601234\n C 1.813447 0.135668 -0.311471\n C 2.799599 0.047414 -1.439934\n N 2.685239 -1.034416 -2.410280\n C 2.376305 0.335321 -2.823659\n C 3.320552 0.881784 -3.852950\n O 3.149075 0.240557 -5.095873\n H 1.331635 -0.908875 1.380500\n H 2.908885 -1.001913 0.988655\n H 1.921321 1.122127 0.167131\n H 0.798768 0.092924 -0.722380\n H 3.829716 0.274066 -1.167962\n H 1.841892 -1.566727 -2.220887\n H 1.328289 0.585568 -2.973791\n H 4.351584 0.769160 -3.489989\n H 3.136294 1.945884 -4.021269\n H 3.240142 -0.702980 -4.924266"
  },
  {
    "path": "test/qm7/6219.xyz",
    "content": "17\ncharge = 0\n N 1.086931 -0.122707 0.220735\n C 2.489443 0.171394 -0.042573\n C 2.585035 1.466876 -0.828377\n N 2.015019 2.639134 -0.144680\n C 3.345644 3.034217 0.345572\n C 3.958825 2.153303 -0.758132\n O 5.032772 1.308400 -0.447050\n H 0.996336 -0.926288 0.828433\n H 0.601437 -0.346149 -0.640326\n H 3.025219 -0.617747 -0.588944\n H 2.998068 0.287852 0.918324\n H 2.177557 1.311726 -1.835965\n H 1.331716 2.387873 0.560762\n H 3.545544 4.109308 0.316025\n H 3.609167 2.645147 1.336985\n H 4.156837 2.730083 -1.667563\n H 5.849141 1.808189 -0.516146"
  },
  {
    "path": "test/qm7/6220.xyz",
    "content": "17\ncharge = 0\n N 0.870722 -0.534623 -0.022752\n C 2.252800 -0.089550 -0.053799\n C 2.916796 -0.326190 -1.392739\n N 4.292303 0.081447 -1.494833\n C 2.554998 -1.525573 -2.232071\n C 2.160785 -0.146956 -2.676719\n O 2.804000 0.454206 -3.744635\n H 0.363514 -0.084188 0.726146\n H 0.813914 -1.531885 0.136876\n H 2.882241 -0.551209 0.726070\n H 2.263005 0.989888 0.139929\n H 4.916729 -0.572415 -1.039879\n H 4.433858 0.993814 -1.076624\n H 1.776117 -2.191245 -1.881030\n H 3.363618 -2.001396 -2.774831\n H 1.112355 0.115162 -2.608695\n H 3.737434 0.493002 -3.483125"
  },
  {
    "path": "test/qm7/6221.xyz",
    "content": "13\ncharge = 0\n N 1.039058 0.170829 -0.006730\n C 2.489531 0.053751 -0.018131\n C 2.950014 -0.776858 -1.158461\n N 3.843160 -0.504032 -2.046160\n C 3.901568 -1.631956 -2.841972\n C 3.019558 -2.539871 -2.382287\n O 2.402956 -2.004252 -1.294833\n H 0.745521 0.754395 0.766092\n H 0.614618 -0.738586 0.127963\n H 2.912977 -0.369072 0.908036\n H 2.933646 1.040128 -0.155961\n H 4.567858 -1.702654 -3.686586\n H 2.717434 -3.529333 -2.678671"
  },
  {
    "path": "test/qm7/6222.xyz",
    "content": "9\ncharge = 0\n N 0.999715 -0.013137 -0.073258\n C 2.148052 0.054127 -0.076879\n C 3.563749 0.133469 -0.081336\n N 4.294491 1.198613 -0.085471\n C 5.581570 0.721856 -0.088527\n C 5.550405 -0.630844 -0.086004\n O 4.257377 -1.022301 -0.081354\n H 6.434441 1.380950 -0.092305\n H 6.293999 -1.409242 -0.086866"
  },
  {
    "path": "test/qm7/6223.xyz",
    "content": "17\ncharge = 0\n N 2.658532 0.547687 1.571071\n C 2.320388 0.108421 0.231034\n C 2.851399 1.033091 -0.859097\n N 2.581682 0.537432 -2.195021\n C 2.507621 2.524248 -0.707248\n O 3.875632 2.876790 -0.502171\n C 4.297754 1.516110 -0.675881\n H 2.402736 -0.150901 2.255745\n H 2.169448 1.399469 1.814625\n H 1.236797 -0.018007 0.057417\n H 2.775034 -0.877432 0.077742\n H 1.586521 0.384150 -2.321929\n H 3.033913 -0.359849 -2.335808\n H 1.881152 2.801087 0.149962\n H 2.094612 2.971464 -1.617165\n H 4.803892 1.136592 0.215131\n H 4.920168 1.392857 -1.567505"
  },
  {
    "path": "test/qm7/6224.xyz",
    "content": "11\ncharge = 0\n N 1.025099 -0.164635 0.319347\n C 2.164244 -0.158025 0.150949\n C 3.564889 -0.056263 -0.048101\n N 4.275968 -1.100367 -0.245865\n O 5.570490 -0.760984 -0.407960\n C 5.736312 0.676161 -0.307074\n C 4.339180 1.229979 -0.049062\n H 6.171561 1.021625 -1.245574\n H 6.434875 0.868103 0.508201\n H 3.985528 1.904273 -0.831528\n H 4.244863 1.749144 0.906777"
  },
  {
    "path": "test/qm7/6225.xyz",
    "content": "15\ncharge = 0\n N 1.044965 -0.409847 0.458021\n C 2.438011 -0.144640 0.116693\n C 2.970707 1.020388 0.879479\n N 4.083705 0.953973 1.487604\n O 4.387808 2.171962 2.064363\n C 3.222563 3.009766 2.009299\n C 2.333719 2.377451 0.951511\n H 0.791617 -1.349019 0.181533\n H 0.424349 0.217343 -0.037972\n H 2.596146 0.040436 -0.958596\n H 3.042981 -1.012667 0.382142\n H 3.549765 4.023772 1.779234\n H 2.742346 2.999498 2.993707\n H 2.390841 2.876438 -0.023259\n H 1.284667 2.329747 1.246821"
  },
  {
    "path": "test/qm7/6226.xyz",
    "content": "16\ncharge = 0\n N 1.685944 -0.748656 0.488760\n C 2.379316 0.183453 -0.382243\n C 2.983078 1.287500 0.436934\n O 3.449659 2.419611 -0.267737\n C 2.316107 2.587127 0.585758\n C 2.506174 3.426487 1.775512\n C 1.583322 4.255556 2.245091\n H 1.397703 -1.573336 -0.020133\n H 0.852084 -0.325967 0.877228\n H 1.760424 0.635739 -1.171955\n H 3.190387 -0.354813 -0.883439\n H 3.628616 0.954249 1.249292\n H 1.378013 2.731995 0.049256\n H 3.468943 3.331641 2.271458\n H 0.622996 4.370325 1.751962\n H 1.751745 4.846279 3.137167"
  },
  {
    "path": "test/qm7/6227.xyz",
    "content": "14\ncharge = 0\n N 3.028416 1.137576 0.766970\n C 2.435008 0.028677 0.043588\n C 2.976542 -0.011213 -1.355805\n O 2.299724 -0.842640 -2.275903\n C 2.225174 0.565142 -2.481207\n C 2.883062 1.103769 -3.638496\n C 3.412294 1.578387 -4.605583\n H 2.803716 1.090396 1.751410\n H 2.683910 2.023542 0.419054\n H 1.335562 0.035622 -0.008840\n H 2.722871 -0.901347 0.544235\n H 4.061779 -0.024156 -1.438368\n H 1.245757 0.991111 -2.268102\n H 3.888705 1.990633 -5.463554"
  },
  {
    "path": "test/qm7/6228.xyz",
    "content": "17\ncharge = 0\n N 2.044090 0.702327 -1.079538\n C 1.957959 -0.339007 -0.069669\n C 3.192141 -1.192495 -0.118405\n O 3.135843 -2.424701 0.583384\n C 3.224487 -2.460898 -0.840505\n C 4.487909 -3.036170 -1.399264\n N 4.436351 -4.487109 -1.330527\n H 1.302163 1.379459 -0.963598\n H 1.948687 0.308528 -2.007380\n H 1.078879 -0.995517 -0.150529\n H 1.907938 0.141355 0.912703\n H 4.128231 -0.646374 -0.005026\n H 2.308626 -2.803794 -1.322698\n H 5.337600 -2.584719 -0.865184\n H 4.569262 -2.741805 -2.451311\n H 4.391922 -4.780764 -0.361817\n H 5.271921 -4.896026 -1.728337"
  },
  {
    "path": "test/qm7/6229.xyz",
    "content": "16\ncharge = 0\n N 3.201917 -1.096850 0.710194\n C 2.364411 -0.159002 -0.016804\n C 3.188797 1.016599 -0.455680\n O 2.474221 2.156049 -0.908526\n C 3.219178 2.263579 0.304789\n C 4.379894 3.206534 0.248223\n O 3.960160 4.552301 0.255598\n H 2.717472 -1.970894 0.863460\n H 3.450645 -0.727046 1.619160\n H 1.491541 0.215894 0.538042\n H 1.981813 -0.663423 -0.909649\n H 4.064547 0.762080 -1.051732\n H 2.592020 2.341802 1.193353\n H 4.985046 2.979990 -0.639813\n H 5.011524 3.075019 1.130873\n H 3.378013 4.675480 -0.500298"
  },
  {
    "path": "test/qm7/6230.xyz",
    "content": "17\ncharge = 0\n N 2.263196 -0.955351 1.035744\n C 2.265153 0.132455 0.068786\n C 2.964979 1.332230 0.658044\n O 2.919903 2.478551 -0.205446\n C 2.522659 3.329239 0.877773\n C 2.274114 2.127919 1.790229\n N 2.805840 2.210621 3.121220\n H 2.040120 -1.834153 0.588554\n H 1.556170 -0.801970 1.743861\n H 1.265328 0.442753 -0.270708\n H 2.815866 -0.189002 -0.820102\n H 3.998678 1.064681 0.921332\n H 1.670658 3.963317 0.619102\n H 3.350300 3.962007 1.224763\n H 1.209771 1.880888 1.852468\n H 3.806252 2.370332 3.098880\n H 2.651093 1.352204 3.634491"
  },
  {
    "path": "test/qm7/6231.xyz",
    "content": "17\ncharge = 0\n N 2.494880 0.397931 -1.740689\n C 2.560916 0.107766 -0.317977\n C 3.182663 1.235625 0.470087\n O 3.349126 0.924463 1.824907\n C 4.281519 2.085310 -0.087118\n C 2.927086 2.683715 0.134964\n N 2.753910 3.692663 1.138118\n H 1.825277 -0.205895 -2.197214\n H 3.390065 0.230221 -2.181523\n H 3.111070 -0.813661 -0.072831\n H 1.535367 -0.036388 0.044582\n H 2.482411 0.947829 2.243438\n H 4.616121 1.935486 -1.106196\n H 5.061933 2.352662 0.616475\n H 2.345568 2.856198 -0.763941\n H 3.301764 3.466838 1.959830\n H 1.784115 3.746846 1.427490"
  },
  {
    "path": "test/qm7/6232.xyz",
    "content": "16\ncharge = 0\n N 2.312916 -1.328390 0.108751\n C 2.538386 0.096543 -0.061048\n C 3.027749 0.359183 -1.461565\n O 3.231469 1.752422 -1.744885\n C 4.461722 1.472967 -2.425976\n C 4.490793 0.062553 -1.829748\n O 4.815869 -1.038311 -2.618102\n H 1.923158 -1.525191 1.020716\n H 3.183939 -1.840889 0.039000\n H 3.255029 0.540504 0.647659\n H 1.587724 0.621498 0.074724\n H 2.332253 -0.098067 -2.182958\n H 5.256596 2.172759 -2.157011\n H 4.332090 1.467766 -3.517473\n H 5.127500 0.006400 -0.943673\n H 4.220327 -1.063638 -3.373021"
  },
  {
    "path": "test/qm7/6233.xyz",
    "content": "16\ncharge = 0\n N 3.748055 0.422617 -1.037923\n C 2.677129 -0.099267 -0.204377\n C 3.020192 -0.043746 1.261813\n O 2.040836 -0.670972 2.024018\n C 4.442863 -0.122526 1.752439\n C 3.659764 1.159151 1.863961\n O 3.124472 1.534187 3.099911\n H 3.391269 0.698687 -1.942032\n H 4.452943 -0.284383 -1.202697\n H 2.391750 -1.135227 -0.436894\n H 1.783556 0.513200 -0.357328\n H 1.920018 -0.126588 2.813278\n H 5.264564 -0.140858 1.047449\n H 4.584594 -0.696590 2.661029\n H 3.934732 1.976041 1.203347\n H 3.844966 1.697176 3.713607"
  },
  {
    "path": "test/qm7/6234.xyz",
    "content": "12\ncharge = 0\n N 0.951767 0.181812 -0.191414\n C 2.087962 0.100990 -0.038270\n C 3.550635 0.023617 0.144238\n O 3.918645 -1.148160 0.836540\n C 4.464968 -0.814163 2.107265\n C 4.581960 0.671280 2.097631\n C 4.065793 1.160878 0.983681\n H 3.997435 0.005978 -0.859000\n H 5.431724 -1.318587 2.216523\n H 3.805823 -1.170471 2.910351\n H 5.017965 1.241295 2.907161\n H 3.979633 2.197143 0.689405"
  },
  {
    "path": "test/qm7/6235.xyz",
    "content": "18\ncharge = 0\n N 1.073867 0.378579 -0.518169\n C 2.367363 0.033844 0.044176\n C 2.933534 1.125571 0.935722\n O 4.186435 0.706785 1.447053\n C 2.985674 2.581090 0.412942\n C 2.557855 3.058761 1.814831\n C 2.086410 1.622869 2.114930\n H 0.592437 -0.447898 -0.844850\n H 1.172149 0.997315 -1.312370\n H 3.128471 -0.214031 -0.717135\n H 2.250409 -0.858478 0.666464\n H 4.794401 0.610956 0.707576\n H 2.210166 2.779304 -0.330065\n H 3.949484 2.919054 0.024810\n H 1.809991 3.851006 1.861022\n H 3.414613 3.342570 2.426116\n H 1.025660 1.485692 1.901034\n H 2.336870 1.188700 3.083433"
  },
  {
    "path": "test/qm7/6236.xyz",
    "content": "16\ncharge = 0\n N 2.770315 1.487179 -0.157907\n C 2.423979 0.099924 0.107963\n C 3.019678 -0.796434 -0.969684\n O 2.544478 -2.125747 -0.806965\n C 3.627620 -3.039694 -0.781945\n C 4.852979 -2.187896 -0.808985\n C 4.508549 -0.915024 -0.923437\n H 2.543464 2.071229 0.635728\n H 2.239811 1.841742 -0.944583\n H 1.344058 -0.101478 0.153748\n H 2.848944 -0.190530 1.072873\n H 2.691313 -0.411322 -1.951367\n H 3.573045 -3.714901 -1.649087\n H 3.561835 -3.661668 0.120654\n H 5.857975 -2.584952 -0.747067\n H 5.162257 -0.055517 -0.971227"
  },
  {
    "path": "test/qm7/6238.xyz",
    "content": "14\ncharge = 0\n N 1.816473 1.039333 -0.738878\n C 2.355069 -0.042847 0.059353\n C 2.874650 -1.127218 -0.855282\n O 3.468911 -2.177029 -0.100633\n C 2.753908 -3.310159 -0.399473\n C 1.788944 -3.039476 -1.260805\n O 1.799521 -1.708598 -1.597632\n H 1.539473 1.816326 -0.154813\n H 0.993989 0.725628 -1.239388\n H 1.645382 -0.510257 0.759144\n H 3.202611 0.326073 0.643537\n H 3.606437 -0.720204 -1.564984\n H 3.053375 -4.226063 0.079616\n H 1.037859 -3.661319 -1.716240"
  },
  {
    "path": "test/qm7/6239.xyz",
    "content": "17\ncharge = 0\n N 0.925151 -0.296814 -0.276226\n C 2.305859 0.114476 -0.084396\n C 2.909849 -0.457943 1.179357\n O 4.214985 0.067124 1.255342\n C 2.146295 -0.351546 2.518400\n N 2.606166 -1.713773 2.838927\n C 2.852656 -1.979594 1.408272\n H 0.656935 -0.196353 -1.245478\n H 0.295039 0.282316 0.263434\n H 2.453801 1.203580 -0.059230\n H 2.901837 -0.260476 -0.921719\n H 4.632387 -0.310332 2.036059\n H 1.061618 -0.268139 2.377563\n H 2.486783 0.429918 3.204191\n H 1.923356 -2.312503 3.284348\n H 2.004392 -2.423823 0.876782\n H 3.770191 -2.534308 1.190573"
  },
  {
    "path": "test/qm7/6240.xyz",
    "content": "16\ncharge = 0\n N 3.391701 0.504135 1.141404\n C 2.437424 0.086692 0.137079\n C 2.903206 0.387386 -1.277432\n O 1.994467 -0.147657 -2.206391\n C 3.377934 1.825015 -1.562692\n O 4.726092 1.390368 -1.740629\n C 4.346945 0.011046 -1.612730\n H 3.134897 0.153303 2.053577\n H 3.449694 1.511858 1.208322\n H 1.431060 0.531414 0.257565\n H 2.312755 -0.998202 0.209618\n H 1.101798 0.087945 -1.935091\n H 3.284909 2.560585 -0.754100\n H 2.946988 2.238357 -2.481465\n H 4.902469 -0.489847 -0.816671\n H 4.435151 -0.531288 -2.558973"
  },
  {
    "path": "test/qm7/6241.xyz",
    "content": "18\ncharge = 0\n N 0.936509 0.031178 -0.155795\n C 2.372260 0.053348 0.076153\n C 3.121439 0.273826 -1.226230\n C 4.611331 0.346594 -1.043394\n C 5.478579 1.041202 -2.060448\n C 5.277757 1.649081 -0.719233\n O 6.392780 1.675523 0.115606\n H 0.432903 -0.086558 0.714182\n H 0.688330 -0.753838 -0.746473\n H 2.758600 -0.859193 0.559786\n H 2.591180 0.882938 0.756836\n H 2.754872 1.196067 -1.689157\n H 2.875935 -0.536161 -1.925645\n H 5.072947 -0.518316 -0.574318\n H 4.999986 1.506223 -2.914120\n H 6.457818 0.620618 -2.250876\n H 4.639001 2.529661 -0.660942\n H 6.092975 1.556208 1.020781"
  },
  {
    "path": "test/qm7/6242.xyz",
    "content": "18\ncharge = 0\n N 0.811836 0.277213 0.212073\n C 2.010224 -0.465747 -0.146222\n C 3.229069 0.126368 0.537435\n C 4.491561 -0.641669 0.249459\n C 5.748001 -0.309741 1.063041\n C 5.735082 -1.797547 1.416503\n O 4.465603 -1.984479 0.777701\n H -0.011901 -0.164602 -0.175678\n H 0.848726 1.215258 -0.169188\n H 2.195957 -0.512718 -1.232102\n H 1.886937 -1.497027 0.195703\n H 3.054958 0.154820 1.617608\n H 3.377188 1.162898 0.205083\n H 4.678304 -0.672037 -0.833793\n H 5.553171 0.352052 1.907772\n H 6.609952 0.054462 0.505761\n H 5.699922 -2.054099 2.479044\n H 6.520700 -2.388916 0.932309"
  },
  {
    "path": "test/qm7/6243.xyz",
    "content": "14\ncharge = 0\n N 4.107137 -2.415278 0.242585\n C 3.871526 -1.294600 0.145869\n C 3.592458 0.126655 0.016621\n C 4.271589 0.963256 1.088008\n C 3.928601 2.455982 1.118580\n C 3.528412 2.177101 2.569037\n O 3.707141 0.762979 2.387152\n H 2.510755 0.281767 0.062772\n H 3.936844 0.458043 -0.968739\n H 5.347958 0.752976 1.092269\n H 3.094908 2.727659 0.469844\n H 4.754443 3.146648 0.958024\n H 2.503838 2.424515 2.857337\n H 4.220411 2.574577 3.318341"
  },
  {
    "path": "test/qm7/6244.xyz",
    "content": "18\ncharge = 0\n N 0.874913 -0.123681 -0.248663\n C 2.211573 0.370728 -0.536247\n C 3.262623 -0.532500 0.083299\n C 4.674611 -0.105602 -0.243682\n C 5.821165 -1.035952 0.171132\n O 6.321051 -1.100974 -1.170713\n C 5.197674 -0.360782 -1.664735\n H 0.173617 0.453433 -0.695138\n H 0.692935 -0.089451 0.747494\n H 2.386467 1.405562 -0.197780\n H 2.339176 0.375124 -1.624483\n H 3.092450 -1.558579 -0.260552\n H 3.130646 -0.543750 1.173313\n H 4.846500 0.925391 0.076706\n H 5.494319 -2.019785 0.530556\n H 6.563295 -0.629056 0.864748\n H 4.539375 -0.986282 -2.281541\n H 5.508520 0.512847 -2.245693"
  },
  {
    "path": "test/qm7/6245.xyz",
    "content": "14\ncharge = 0\n N 4.943907 0.905624 -2.044274\n C 4.332055 0.537417 -1.143373\n C 3.581017 0.046564 0.002022\n C 4.273345 -1.124371 0.685835\n C 3.398777 -1.862555 1.705996\n O 3.254220 -2.988338 0.833613\n C 4.223460 -2.452302 -0.078855\n H 2.585617 -0.254939 -0.340417\n H 3.442765 0.874260 0.704748\n H 5.260426 -0.826533 1.039057\n H 2.435701 -1.399472 1.946693\n H 3.911472 -2.130222 2.636177\n H 3.847245 -2.408951 -1.105590\n H 5.156791 -3.023981 -0.061243"
  },
  {
    "path": "test/qm7/6246.xyz",
    "content": "18\ncharge = 0\n N 2.651689 1.550364 -0.030340\n C 2.420525 0.105908 0.037008\n C 3.257026 -0.631356 -0.999295\n C 4.740208 -0.434359 -0.809188\n O 5.176743 0.872597 -1.014971\n C 5.453152 -1.250858 0.232628\n C 5.696042 -1.486683 -1.239164\n H 2.231413 2.022974 0.759339\n H 2.233458 1.938224 -0.868223\n H 1.361741 -0.162877 -0.085891\n H 2.721839 -0.227824 1.034553\n H 2.981896 -0.294906 -2.006973\n H 3.018897 -1.697694 -0.945068\n H 4.536266 1.434411 -0.541081\n H 4.901054 -2.000961 0.788301\n H 6.236059 -0.749730 0.787308\n H 5.307967 -2.393171 -1.688543\n H 6.636627 -1.137949 -1.646621"
  },
  {
    "path": "test/qm7/6247.xyz",
    "content": "18\ncharge = 0\n N 0.691582 -0.165132 0.003176\n C 2.141353 -0.100605 0.135969\n C 2.804059 -0.554116 -1.152790\n C 4.323007 -0.431406 -1.151176\n C 5.013717 -1.346118 -0.183548\n C 6.315613 -1.028669 0.392956\n O 5.132832 -0.912189 1.166203\n H 0.244011 0.174100 0.845528\n H 0.395067 -1.127335 -0.113160\n H 2.536374 -0.682849 0.980348\n H 2.415660 0.942436 0.326691\n H 2.388442 0.034401 -1.976166\n H 2.527180 -1.597900 -1.353600\n H 4.618821 0.599172 -0.926693\n H 4.701251 -0.657673 -2.154743\n H 4.754685 -2.402330 -0.274571\n H 6.793132 -0.086603 0.131976\n H 6.989805 -1.828784 0.689078"
  },
  {
    "path": "test/qm7/6248.xyz",
    "content": "14\ncharge = 0\n N 0.951969 0.110881 0.416945\n C 2.080622 0.006303 0.225026\n C 3.511761 -0.128199 0.010823\n C 4.265177 -0.465063 1.300361\n C 5.735604 -0.592413 1.042011\n C 6.550232 -1.613244 1.690117\n O 6.147409 -1.754123 0.337059\n H 3.882934 0.807542 -0.418910\n H 3.682284 -0.912357 -0.732206\n H 3.883644 -1.402889 1.710804\n H 4.089980 0.315192 2.046721\n H 6.236879 0.318231 0.711822\n H 6.080464 -2.302010 2.388265\n H 7.612062 -1.439341 1.843251"
  },
  {
    "path": "test/qm7/6249.xyz",
    "content": "12\ncharge = 0\n N 0.999695 0.075725 -0.073167\n C 2.140063 -0.083262 -0.110881\n C 3.548581 -0.279580 -0.125812\n C 4.262953 -0.286412 -1.249856\n C 5.730128 -0.466646 -1.288162\n C 6.424056 -1.455747 -0.471139\n O 6.194015 -1.684462 -1.852408\n H 4.021189 -0.417968 0.841510\n H 3.767726 -0.134664 -2.205108\n H 6.288776 0.409027 -1.620712\n H 5.852387 -2.089057 0.201942\n H 7.461421 -1.286643 -0.195017"
  },
  {
    "path": "test/qm7/6250.xyz",
    "content": "10\ncharge = 0\n N 0.981904 0.037864 -0.101988\n C 2.136445 0.001360 -0.109210\n C 3.502087 -0.045107 -0.115910\n C 4.706633 -0.088783 -0.129336\n C 6.138366 -0.144918 -0.108280\n C 6.881829 -0.825974 -1.177027\n O 6.828567 0.581601 -1.113660\n H 6.584596 -0.092946 0.882388\n H 6.327691 -1.279788 -1.993439\n H 7.841191 -1.274019 -0.932338"
  },
  {
    "path": "test/qm7/6251.xyz",
    "content": "16\ncharge = 0\n N 0.704222 -0.296615 0.154088\n C 2.148237 -0.242228 0.038440\n C 2.920876 0.135211 1.275085\n C 2.396059 0.438645 2.453161\n C 2.642492 -1.575328 -0.476009\n C 2.854283 -1.819561 -1.894024\n O 3.951188 -1.593017 -1.017034\n H 0.334014 0.613572 0.398139\n H 0.431781 -0.932255 0.895694\n H 2.392284 0.493621 -0.738951\n H 4.001462 0.140494 1.148972\n H 1.323398 0.446918 2.618769\n H 3.021986 0.695514 3.299388\n H 2.413156 -2.426630 0.166886\n H 2.651203 -1.019612 -2.601659\n H 2.778159 -2.829528 -2.287934"
  },
  {
    "path": "test/qm7/6252.xyz",
    "content": "14\ncharge = 0\n N 0.971035 -0.030869 0.269696\n C 2.417545 0.075807 0.120660\n C 2.948325 1.416111 0.383299\n C 3.341677 2.533649 0.580380\n C 3.048784 -0.992016 0.986228\n C 4.296475 -0.813478 1.714664\n O 3.043415 -0.760031 2.382577\n H 0.509768 0.657697 -0.312203\n H 0.723969 0.181435 1.230310\n H 2.661291 -0.182046 -0.917887\n H 3.687878 3.524168 0.759942\n H 2.742433 -1.996285 0.699106\n H 4.819544 0.136044 1.645697\n H 4.905291 -1.684476 1.943029"
  },
  {
    "path": "test/qm7/6253.xyz",
    "content": "16\ncharge = 0\n N 2.174435 1.546710 -0.012684\n C 2.904691 0.310280 -0.253529\n C 3.045003 -0.459378 1.016025\n C 4.195988 -0.908782 1.503943\n C 4.306592 -1.684755 2.745086\n C 5.372309 -2.669542 2.944057\n O 5.436525 -1.406748 3.573115\n H 1.998026 2.035454 -0.880962\n H 2.716073 2.164445 0.579262\n H 3.899542 0.446933 -0.704540\n H 2.315477 -0.282417 -0.963895\n H 2.120176 -0.636621 1.562403\n H 5.129748 -0.711368 0.980215\n H 3.378716 -1.829993 3.296112\n H 6.097482 -2.833337 2.149728\n H 5.199016 -3.516500 3.604175"
  },
  {
    "path": "test/qm7/6254.xyz",
    "content": "16\ncharge = 0\n N 1.570802 0.621183 0.220420\n C 2.975441 0.284849 0.117801\n C 3.371486 -0.879501 0.978802\n C 2.509170 -1.611061 1.673533\n C 4.834788 -1.136918 1.018189\n C 5.405529 -2.474328 0.925092\n O 5.434052 -1.600220 -0.191544\n H 1.316168 1.300938 -0.483182\n H 1.366718 1.030146 1.124096\n H 3.655617 1.122184 0.353402\n H 3.195240 0.016659 -0.921940\n H 1.446434 -1.405125 1.631304\n H 2.844760 -2.438910 2.287485\n H 5.429387 -0.368501 1.515493\n H 4.739776 -3.327451 0.827015\n H 6.372533 -2.678843 1.378533"
  },
  {
    "path": "test/qm7/6255.xyz",
    "content": "14\ncharge = 0\n N 0.947392 -0.262548 0.121996\n C 2.355961 0.113603 0.121541\n C 2.823980 0.440071 -1.216490\n C 3.215084 0.698154 -2.324202\n C 3.697655 0.989520 -3.644293\n C 2.818847 1.563151 -4.669394\n O 3.792510 2.358559 -4.028924\n H 0.662360 -0.521423 1.058550\n H 0.804152 -1.070212 -0.471618\n H 3.028582 -0.653784 0.536581\n H 2.473673 1.000744 0.753348\n H 4.534683 0.381159 -3.980470\n H 1.788168 1.783183 -4.405463\n H 3.010354 1.334623 -5.715252"
  },
  {
    "path": "test/qm7/6256.xyz",
    "content": "20\ncharge = 0\n N 0.523677 0.543238 0.725654\n C 1.937318 0.222490 0.850349\n C 2.549379 0.943149 2.036684\n C 4.038567 0.681713 2.192275\n C 4.650867 1.394360 3.387888\n C 6.139718 1.141714 3.524771\n O 6.706858 1.752559 4.664810\n H 0.121098 0.085171 -0.082121\n H 0.015399 0.208335 1.535700\n H 2.438571 0.552931 -0.065959\n H 2.140678 -0.857190 0.944925\n H 2.029460 0.633272 2.952593\n H 2.362848 2.016604 1.926609\n H 4.557463 0.992622 1.276908\n H 4.212831 -0.397235 2.287136\n H 4.155124 1.076619 4.311486\n H 4.476250 2.474707 3.295712\n H 6.658361 1.462135 2.608874\n H 6.328176 0.070721 3.640201\n H 6.557137 2.699386 4.603324"
  },
  {
    "path": "test/qm7/6257.xyz",
    "content": "14\ncharge = 0\n N 1.269812 -0.786512 -0.186427\n C 2.540742 -0.366629 -0.100812\n C 2.979250 0.812741 0.418656\n C 2.086984 1.774750 1.048192\n C 2.283255 3.089144 1.160957\n C 4.421112 1.040484 0.371788\n O 5.233861 0.323486 -0.172980\n H 1.051540 -1.679446 -0.584808\n H 0.503800 -0.191158 0.071574\n H 3.291759 -1.044807 -0.495269\n H 1.181462 1.366881 1.499261\n H 3.145537 3.584720 0.729343\n H 1.577108 3.713748 1.694048\n H 4.758558 1.947719 0.912978"
  },
  {
    "path": "test/qm7/6258.xyz",
    "content": "14\ncharge = 0\n N 1.545560 0.258855 -0.001592\n C 2.832657 -0.179693 0.106409\n C 3.802309 0.451959 -0.792137\n C 3.595222 1.588766 -1.452200\n C 3.178774 -1.117454 1.032133\n C 4.517879 -1.567304 1.314517\n O 4.787037 -2.404580 2.151371\n H 1.242932 0.610586 -0.893359\n H 0.843582 -0.228937 0.528039\n H 4.745745 -0.063206 -0.916069\n H 2.689336 2.174087 -1.339297\n H 4.354113 1.991804 -2.111231\n H 2.402322 -1.568828 1.643797\n H 5.334532 -1.108055 0.721040"
  },
  {
    "path": "test/qm7/6259.xyz",
    "content": "18\ncharge = 0\n N 2.874972 -0.238404 -1.662027\n C 3.595930 -0.371902 -0.403468\n C 3.207337 0.718239 0.539643\n C 4.063201 1.538816 1.141872\n C 3.687788 2.641495 2.075877\n C 3.910137 4.008846 1.437781\n O 3.090066 4.209376 0.311623\n H 3.040266 -1.039161 -2.258208\n H 3.190944 0.581748 -2.164851\n H 4.691929 -0.388613 -0.505321\n H 3.305860 -1.334344 0.034714\n H 2.139705 0.814983 0.731432\n H 5.126831 1.432301 0.923790\n H 4.290048 2.581965 2.989863\n H 2.636456 2.551518 2.364450\n H 4.973021 4.125593 1.176627\n H 3.658838 4.798978 2.149222\n H 3.128559 3.404457 -0.216918"
  },
  {
    "path": "test/qm7/6260.xyz",
    "content": "18\ncharge = 0\n N 0.871223 0.194169 0.570627\n C 2.289943 0.185912 0.283325\n C 2.797503 -1.130512 -0.234808\n C 1.977391 -2.127019 -0.555834\n C 4.297692 -1.202931 -0.340848\n C 4.829278 -2.259204 -1.290057\n O 4.436934 -2.036963 -2.625386\n H 0.559440 1.129091 0.796351\n H 0.666258 -0.394222 1.369049\n H 2.923087 0.466522 1.143485\n H 2.489693 0.946436 -0.482212\n H 0.905056 -2.005526 -0.466587\n H 2.344529 -3.083088 -0.912273\n H 4.719550 -1.370322 0.659056\n H 4.673950 -0.224609 -0.664187\n H 4.530715 -3.261686 -0.951219\n H 5.921355 -2.235349 -1.286665\n H 3.478304 -1.946088 -2.630609"
  },
  {
    "path": "test/qm7/6261.xyz",
    "content": "16\ncharge = 0\n N 0.954034 -0.142468 0.209709\n C 2.389143 0.057243 0.037903\n C 2.925653 -0.796977 -1.012221\n C 3.372954 -1.510765 -1.870632\n C 3.914246 -2.392710 -2.890069\n C 4.348389 -3.744623 -2.325059\n O 4.918192 -4.574985 -3.309333\n H 0.621756 0.413584 0.988234\n H 0.766115 -1.112663 0.430466\n H 2.977994 -0.117190 0.952451\n H 2.555965 1.103426 -0.240926\n H 4.775595 -1.923001 -3.375884\n H 3.161051 -2.550144 -3.671940\n H 3.495739 -4.227701 -1.831150\n H 5.120778 -3.592321 -1.569062\n H 4.234885 -4.819004 -3.938687"
  },
  {
    "path": "test/qm7/6262.xyz",
    "content": "18\ncharge = 0\n N 0.876326 -0.003547 -0.181141\n C 2.321989 0.122488 -0.090116\n C 2.948169 -1.210384 0.299541\n C 4.438343 -1.171470 0.288119\n C 5.228168 -1.415589 1.328249\n C 6.717700 -1.362685 1.278780\n O 7.254716 -0.424853 2.195679\n H 0.458900 0.868481 -0.480670\n H 0.483245 -0.219157 0.727565\n H 2.661671 0.893637 0.619226\n H 2.697075 0.417266 -1.075951\n H 2.586427 -1.965778 -0.407768\n H 2.593486 -1.508764 1.292315\n H 4.904086 -0.922197 -0.666603\n H 4.791007 -1.658830 2.295803\n H 7.049397 -1.152543 0.252502\n H 7.146469 -2.325806 1.571096\n H 6.831517 0.421021 2.024763"
  },
  {
    "path": "test/qm7/6263.xyz",
    "content": "18\ncharge = 0\n N 0.700975 0.164590 -0.098160\n C 1.953597 -0.518887 0.181227\n C 2.973114 -0.203660 -0.909072\n C 4.328436 -0.799018 -0.663582\n C 5.392620 -0.050778 -0.392264\n C 4.415615 -2.298243 -0.750739\n O 5.715909 -2.825815 -0.719147\n H 0.037157 0.016035 0.651210\n H 0.278056 -0.202767 -0.942468\n H 1.845593 -1.609644 0.284717\n H 2.338150 -0.148601 1.136344\n H 3.052357 0.882317 -0.995720\n H 2.581253 -0.572181 -1.867470\n H 5.320500 1.030192 -0.351984\n H 6.359157 -0.494411 -0.183562\n H 3.876135 -2.624969 -1.654901\n H 3.889698 -2.750158 0.096616\n H 6.219487 -2.409401 -1.424646"
  },
  {
    "path": "test/qm7/6264.xyz",
    "content": "16\ncharge = 0\n N 0.964279 -0.217482 0.070712\n C 2.416242 -0.213805 0.032925\n C 2.967506 0.108974 1.419862\n C 4.419203 0.098998 1.471067\n C 5.622821 0.085343 1.477012\n C 7.078839 0.043657 1.532349\n O 7.607364 -1.266634 1.572019\n H 0.584631 -0.561382 -0.801662\n H 0.607110 0.722124 0.196914\n H 2.850724 0.489479 -0.692356\n H 2.755799 -1.212254 -0.253894\n H 2.559263 -0.611360 2.135771\n H 2.604148 1.094343 1.736259\n H 7.420965 0.633067 2.394759\n H 7.499544 0.511737 0.638564\n H 7.127882 -1.755975 2.245878"
  },
  {
    "path": "test/qm7/6265.xyz",
    "content": "15\ncharge = 0\n N 0.889516 0.041150 -0.133172\n C 2.301785 -0.205793 0.081412\n C 2.630310 -0.620666 1.492941\n C 3.413698 0.065487 2.313222\n C 2.820779 -1.252412 -0.855324\n N 2.021441 -1.984937 -1.503969\n O 2.680492 -2.919326 -2.279897\n H 0.464875 0.421018 0.701894\n H 0.414363 -0.816229 -0.386612\n H 2.862784 0.715938 -0.129347\n H 2.150057 -1.538714 1.827611\n H 3.896948 0.984147 1.993968\n H 3.600804 -0.261258 3.329530\n H 3.900386 -1.386732 -0.931430\n H 1.963942 -3.372082 -2.733117"
  },
  {
    "path": "test/qm7/6266.xyz",
    "content": "15\ncharge = 0\n N 0.791615 -0.241832 -0.119060\n C 2.237576 -0.241707 0.006727\n C 2.799233 -0.502414 1.375786\n C 2.097173 -0.512605 2.499014\n C 2.908511 -1.184445 -1.009964\n N 2.078872 -1.647529 -1.962020\n O 4.092858 -1.441447 -0.947001\n H 0.398446 0.630804 0.206539\n H 0.390980 -0.980716 0.447855\n H 2.593376 0.748760 -0.310565\n H 3.866674 -0.697959 1.389143\n H 1.028985 -0.319865 2.519977\n H 2.572138 -0.712516 3.451842\n H 1.127175 -1.318343 -1.970243\n H 2.455088 -2.207706 -2.706022"
  },
  {
    "path": "test/qm7/6267.xyz",
    "content": "13\ncharge = 0\n N 0.881888 -0.128452 -0.023865\n C 2.339259 -0.030264 -0.011315\n C 2.904802 0.231638 1.307804\n C 3.300622 0.452365 2.418685\n C 3.012933 -1.258877 -0.664291\n N 2.163007 -2.012684 -1.385296\n O 4.199147 -1.462443 -0.552995\n H 0.471701 0.792997 0.057621\n H 0.570470 -0.655860 0.784084\n H 2.618315 0.797646 -0.674805\n H 3.672877 0.640777 3.397854\n H 1.198457 -1.730974 -1.449870\n H 2.526023 -2.790669 -1.906723"
  },
  {
    "path": "test/qm7/6268.xyz",
    "content": "15\ncharge = 0\n N 2.043817 1.204581 -0.624454\n C 2.966487 0.142301 -0.249568\n C 2.923855 -0.081897 1.222634\n C 3.995094 -0.095036 2.018138\n C 3.916850 -0.326031 3.440895\n N 4.980413 -0.328954 4.141544\n O 4.708691 -0.562879 5.473248\n H 1.989538 1.295033 -1.630810\n H 2.361512 2.092643 -0.256108\n H 4.008657 0.309026 -0.561443\n H 2.629865 -0.772694 -0.752886\n H 1.932586 -0.230294 1.646676\n H 4.989629 0.068715 1.611301\n H 2.944507 -0.496197 3.907315\n H 5.578699 -0.540908 5.881418"
  },
  {
    "path": "test/qm7/6269.xyz",
    "content": "15\ncharge = 0\n N 3.892975 1.103871 -0.016020\n C 2.780741 0.182630 0.106004\n C 3.195458 -1.246359 0.091939\n C 4.446791 -1.690798 0.093233\n C 4.722662 -3.148778 0.074534\n N 6.043582 -3.469537 0.128697\n O 3.856517 -3.999359 0.005992\n H 3.583676 2.056119 0.125351\n H 4.292158 1.053064 -0.945588\n H 2.002095 0.311500 -0.664988\n H 2.273559 0.376299 1.060042\n H 2.399900 -1.988120 0.072475\n H 5.276924 -0.992064 0.129187\n H 6.751016 -2.773747 0.274124\n H 6.294266 -4.441321 0.178519"
  },
  {
    "path": "test/qm7/6270.xyz",
    "content": "15\ncharge = 0\n N 1.602812 -0.673054 -0.034772\n C 2.997636 -0.395404 -0.323164\n C 3.175109 0.471160 -1.538016\n C 2.154767 1.028588 -2.193544\n C 4.532139 0.707803 -2.005617\n N 5.529736 0.206491 -1.396044\n O 6.721067 0.561399 -1.994604\n H 1.513820 -1.099001 0.877769\n H 1.225341 -1.329792 -0.707157\n H 3.619001 -1.292368 -0.456102\n H 3.431782 0.131210 0.533413\n H 1.136533 0.890840 -1.853922\n H 2.326019 1.647354 -3.067247\n H 4.681014 1.333392 -2.887722\n H 7.380122 0.125400 -1.447371"
  },
  {
    "path": "test/qm7/6271.xyz",
    "content": "15\ncharge = 0\n N 1.788535 0.548214 0.238841\n C 3.060484 -0.085246 -0.052139\n C 2.933499 -1.214909 -1.031727\n C 1.797551 -1.527557 -1.647980\n C 4.182122 -2.024685 -1.201861\n N 4.342298 -2.629157 -2.406926\n O 4.997519 -2.139028 -0.306732\n H 1.936669 1.404484 0.755804\n H 1.220825 -0.055068 0.822283\n H 3.591087 -0.481237 0.824027\n H 3.730892 0.668210 -0.482563\n H 0.908486 -0.929524 -1.486501\n H 1.718321 -2.387533 -2.302851\n H 3.783676 -2.363972 -3.196528\n H 5.199026 -3.131892 -2.562135"
  },
  {
    "path": "test/qm7/6272.xyz",
    "content": "15\ncharge = 0\n N 1.301962 0.612249 0.163800\n C 1.952315 -0.671821 0.398039\n C 2.929209 -0.595840 1.538537\n C 2.494106 -0.380560 2.914316\n C 1.242751 -0.090988 3.264900\n N 4.149511 -0.771432 1.188586\n O 5.040540 -0.706682 2.241604\n H 0.644152 0.533839 -0.601713\n H 1.991415 1.303640 -0.105983\n H 2.502317 -1.064291 -0.466170\n H 1.175217 -1.400315 0.653124\n H 3.262180 -0.477691 3.672227\n H 0.465316 0.059950 2.525663\n H 0.976914 0.035084 4.308110\n H 5.882687 -0.880043 1.813190"
  },
  {
    "path": "test/qm7/6273.xyz",
    "content": "13\ncharge = 0\n N 1.007676 0.532270 0.136512\n C 2.319758 -0.038895 -0.137589\n C 2.754262 -0.917076 0.936613\n C 3.148223 -1.622037 1.830432\n C 3.522667 -2.472941 2.896198\n N 4.752005 -2.720714 3.128368\n O 4.888820 -3.571704 4.199051\n H 0.744540 1.160798 -0.612304\n H 1.035947 1.074185 0.991321\n H 3.114532 0.705806 -0.303561\n H 2.251606 -0.626766 -1.059974\n H 2.740857 -2.916485 3.514978\n H 5.841328 -3.681841 4.271044"
  },
  {
    "path": "test/qm7/6274.xyz",
    "content": "13\ncharge = 0\n N 1.210803 -0.578100 0.240896\n C 2.269812 0.265161 -0.293768\n C 2.722404 1.234458 0.690974\n C 3.054554 2.060572 1.500277\n C 3.404094 3.049609 2.506516\n N 4.689177 3.477000 2.438370\n O 2.606170 3.454275 3.324171\n H 0.851295 -1.183491 -0.486393\n H 0.443315 -0.007423 0.572983\n H 1.992742 0.828653 -1.199848\n H 3.114535 -0.373424 -0.574253\n H 5.336610 3.084682 1.780190\n H 5.007489 4.140228 3.123396"
  },
  {
    "path": "test/qm7/6275.xyz",
    "content": "17\ncharge = 0\n N 2.330515 1.030142 -1.333402\n C 2.220540 0.437584 -0.008626\n C 3.043017 -0.837752 0.094188\n C 4.528118 -0.673183 -0.237502\n C 5.231150 0.293015 0.649131\n N 6.109632 -0.116490 1.463591\n O 6.650911 0.924677 2.204484\n H 1.848109 1.918499 -1.372882\n H 1.900447 0.429963 -2.027466\n H 1.185803 0.206194 0.287553\n H 2.588758 1.170718 0.715813\n H 2.620793 -1.589246 -0.583800\n H 2.937468 -1.241676 1.105999\n H 4.618974 -0.321752 -1.269800\n H 5.030417 -1.639922 -0.161010\n H 4.991326 1.356756 0.592889\n H 7.298002 0.479872 2.758218"
  },
  {
    "path": "test/qm7/6276.xyz",
    "content": "17\ncharge = 0\n N 2.627453 -1.118896 0.841714\n C 2.124507 -0.136714 -0.116496\n C 2.871657 1.184880 -0.015593\n C 4.397973 1.072734 -0.016538\n C 4.936191 0.345892 -1.233701\n N 5.007644 -1.000927 -1.088009\n O 5.275866 0.925551 -2.245860\n H 2.068037 -1.962442 0.810915\n H 2.558823 -0.760197 1.787603\n H 1.049735 0.064226 -0.004871\n H 2.262799 -0.555712 -1.117862\n H 2.569414 1.702823 0.902209\n H 2.552675 1.820420 -0.846483\n H 4.731688 0.562958 0.890173\n H 4.831500 2.073275 -0.025401\n H 4.504307 -1.430975 -0.321759\n H 5.243750 -1.545016 -1.900630"
  },
  {
    "path": "test/qm7/6277.xyz",
    "content": "14\ncharge = 0\n N 0.941150 0.262238 -0.357219\n C 2.324742 0.023733 -0.028911\n C 2.645610 -0.448349 1.373848\n C 1.746381 -0.707030 2.309745\n C 2.965181 -0.973733 -0.978835\n O 2.091027 -1.869806 -1.455802\n O 4.136569 -0.999700 -1.236768\n H 0.532084 0.913740 0.300298\n H 0.405976 -0.596333 -0.326286\n H 2.886234 0.950014 -0.194548\n H 3.705865 -0.565783 1.583986\n H 0.682207 -0.601462 2.126555\n H 2.044765 -1.033341 3.298609\n H 2.595209 -2.480787 -2.011273"
  },
  {
    "path": "test/qm7/6278.xyz",
    "content": "12\ncharge = 0\n N 0.934433 -0.122141 -0.014432\n C 2.381276 -0.081433 -0.054567\n C 2.986451 -0.580198 -1.294499\n C 3.441027 -1.006309 -2.320446\n C 2.829522 1.362350 0.144451\n O 4.067731 1.431682 0.638837\n O 2.160485 2.317611 -0.126215\n H 0.600111 -0.985510 -0.421666\n H 0.569240 0.649977 -0.561188\n H 2.790343 -0.663331 0.778914\n H 3.845667 -1.382806 -3.230322\n H 4.300614 2.369607 0.691933"
  },
  {
    "path": "test/qm7/6279.xyz",
    "content": "14\ncharge = 0\n N 3.841227 -0.240780 1.038977\n C 2.638150 -0.053197 0.258880\n C 2.903697 0.326843 -1.155803\n C 4.109070 0.410537 -1.713467\n C 4.338382 0.799956 -3.109465\n O 3.211112 1.079445 -3.796537\n O 5.428001 0.872535 -3.619644\n H 3.622867 -0.617108 1.951250\n H 4.319106 0.640736 1.180280\n H 1.937285 0.692405 0.673361\n H 2.077771 -0.997141 0.250066\n H 2.027613 0.557555 -1.755489\n H 5.006480 0.172941 -1.156112\n H 3.499047 1.316063 -4.688209"
  },
  {
    "path": "test/qm7/6280.xyz",
    "content": "14\ncharge = 0\n N 1.748799 -0.305483 0.619541\n C 3.114686 -0.168500 0.153424\n C 3.423378 -1.100471 -0.983227\n C 2.521036 -1.878758 -1.573762\n C 4.838239 -1.084365 -1.421275\n O 5.116448 -1.932438 -2.426872\n O 5.682012 -0.373476 -0.934489\n H 1.512346 0.457927 1.238535\n H 1.636524 -1.162382 1.148033\n H 3.878279 -0.318790 0.929826\n H 3.262943 0.858111 -0.197820\n H 1.487370 -1.848877 -1.250802\n H 2.795131 -2.534492 -2.389447\n H 6.056810 -1.816606 -2.618855"
  },
  {
    "path": "test/qm7/6281.xyz",
    "content": "12\ncharge = 0\n N 0.951509 -0.181067 0.182117\n C 2.374183 0.005375 -0.055640\n C 2.868432 1.227306 0.553615\n C 3.280754 2.252528 1.028115\n C 3.842037 3.450373 1.592377\n O 2.894804 4.273119 2.067645\n O 5.017779 3.695467 1.636541\n H 0.632000 -1.022175 -0.281433\n H 0.425774 0.596428 -0.197073\n H 2.665078 0.034029 -1.118543\n H 2.915978 -0.838109 0.386219\n H 3.360473 5.042415 2.426481"
  },
  {
    "path": "test/qm7/6282.xyz",
    "content": "16\ncharge = 0\n N 2.768234 0.399130 1.473639\n C 2.359326 -0.053084 0.150463\n C 3.109301 0.704534 -0.935063\n C 4.612265 0.503618 -0.875260\n C 5.058056 -0.839494 -1.373253\n O 6.387546 -1.001118 -1.238879\n O 4.357028 -1.692036 -1.850264\n H 2.409241 -0.215109 2.192463\n H 2.401126 1.323807 1.664491\n H 1.279276 0.046047 -0.033540\n H 2.594303 -1.117139 0.066385\n H 2.894171 1.774453 -0.836606\n H 2.731270 0.392941 -1.912061\n H 4.970874 0.618632 0.151988\n H 5.144515 1.253888 -1.468757\n H 6.592777 -1.879481 -1.588478"
  },
  {
    "path": "test/qm7/6283.xyz",
    "content": "15\ncharge = 0\n N 1.616006 -0.285389 1.208724\n C 2.533460 0.072069 0.135696\n C 2.907802 -1.136726 -0.651853\n C 4.165436 -1.531959 -0.826672\n N 4.562437 -2.642442 -1.553709\n C 5.853121 -3.038034 -1.719028\n O 6.193543 -4.007428 -2.349712\n H 1.292683 0.539867 1.697450\n H 2.079598 -0.880015 1.884590\n H 3.451755 0.579244 0.472264\n H 2.007887 0.780838 -0.515281\n H 2.087435 -1.711422 -1.075460\n H 4.991306 -0.974985 -0.393160\n H 3.862196 -3.217065 -2.000623\n H 6.567533 -2.366551 -1.207216"
  },
  {
    "path": "test/qm7/6284.xyz",
    "content": "15\ncharge = 0\n N 3.485450 0.845040 0.580818\n C 2.516188 0.072390 -0.184850\n C 2.930947 -0.041183 -1.629586\n C 2.057419 0.030302 -2.632855\n N 4.300253 -0.269927 -1.752268\n C 5.016658 -0.536838 -2.874469\n O 4.576601 -0.673366 -3.990342\n H 3.348169 0.721091 1.574323\n H 3.402098 1.833875 0.378685\n H 1.492209 0.461119 -0.150010\n H 2.494498 -0.935040 0.246467\n H 1.016318 0.218288 -2.401663\n H 2.351596 -0.111046 -3.661202\n H 4.810792 -0.104880 -0.893365\n H 6.096005 -0.627115 -2.647164"
  },
  {
    "path": "test/qm7/6285.xyz",
    "content": "19\ncharge = 0\n N 2.724442 1.111311 -1.104070\n C 2.441967 0.024742 -0.165070\n C 3.045383 -1.291799 -0.652801\n C 2.560995 -1.683742 -2.047016\n N 1.126220 -1.485814 -2.208869\n C 4.572367 -1.252190 -0.615365\n O 5.124587 -0.297738 -1.487849\n H 2.500543 2.006782 -0.689222\n H 2.124298 1.002387 -1.914897\n H 1.367442 -0.104033 0.010988\n H 2.901861 0.278561 0.795421\n H 2.727902 -2.066028 0.059838\n H 2.891163 -2.714799 -2.244454\n H 3.072412 -1.055277 -2.780612\n H 0.605996 -2.107839 -1.600950\n H 0.844608 -1.704456 -3.156089\n H 4.977404 -2.229016 -0.903455\n H 4.890994 -1.066605 0.422961\n H 4.523213 0.470135 -1.461989"
  },
  {
    "path": "test/qm7/6286.xyz",
    "content": "19\ncharge = 0\n N 1.331167 0.374852 -0.951285\n C 2.084475 0.771897 0.227942\n C 3.570164 0.810410 -0.087805\n C 4.472136 1.113837 1.102450\n N 5.900056 1.057027 0.791877\n C 4.211571 2.485539 1.715325\n O 5.104479 2.743046 2.764434\n H 0.336268 0.398797 -0.767285\n H 1.559620 -0.577133 -1.212064\n H 1.921436 0.118256 1.101242\n H 1.741203 1.769013 0.517499\n H 3.865597 -0.162313 -0.501962\n H 3.744470 1.546691 -0.881467\n H 4.296887 0.370816 1.889932\n H 6.093406 1.550232 -0.073361\n H 6.214073 0.103392 0.670111\n H 3.198206 2.543598 2.119737\n H 4.294597 3.249903 0.922610\n H 5.938979 2.347011 2.470651"
  },
  {
    "path": "test/qm7/6287.xyz",
    "content": "17\ncharge = 0\n N 0.023326 0.496658 -0.508714\n C 1.335427 0.160033 0.020521\n C 2.424042 0.845458 -0.783254\n C 3.812616 0.563722 -0.231141\n N 4.866721 1.194076 -0.992348\n C 5.605646 0.533488 -1.909271\n O 5.513065 -0.645305 -2.165916\n H -0.706844 0.068906 0.046561\n H -0.077120 0.136857 -1.450618\n H 1.539834 -0.922636 0.047863\n H 1.378307 0.510705 1.057771\n H 2.228695 1.922847 -0.794240\n H 2.386346 0.504002 -1.823770\n H 4.017119 -0.508344 -0.249136\n H 3.881735 0.896396 0.809731\n H 5.000544 2.187736 -0.913166\n H 6.335441 1.196091 -2.412372"
  },
  {
    "path": "test/qm7/6288.xyz",
    "content": "12\ncharge = 0\n N 1.097024 0.193208 0.062099\n C 2.426585 0.057301 -0.068087\n C 3.121560 -0.791654 -0.884493\n C 2.448136 -1.722574 -1.780397\n O 2.987507 -2.500342 -2.528295\n C 4.540651 -0.761285 -0.854594\n C 5.743177 -0.744008 -0.837565\n H 0.722260 0.862729 0.705859\n H 0.446138 -0.356451 -0.467114\n H 3.001107 0.720616 0.570320\n H 1.335103 -1.686023 -1.745651\n H 6.806903 -0.734877 -0.829220"
  },
  {
    "path": "test/qm7/6289.xyz",
    "content": "14\ncharge = 0\n N 0.513199 0.540980 -0.409105\n C 1.810147 0.358447 -0.107863\n C 2.879078 0.831146 -0.784403\n C 4.217974 0.527900 -0.303009\n O 4.439336 -0.141597 0.695766\n C 5.336238 1.090944 -1.112641\n C 6.604262 0.885922 -0.779147\n H -0.208330 0.144970 0.161468\n H 0.234700 1.076793 -1.211037\n H 2.007293 -0.236673 0.779991\n H 2.759418 1.432437 -1.679629\n H 5.077650 1.677886 -1.989572\n H 6.837460 0.296246 0.101234\n H 7.423465 1.291009 -1.361344"
  },
  {
    "path": "test/qm7/6290.xyz",
    "content": "12\ncharge = 0\n N 1.050242 -0.013777 0.025619\n C 2.388962 0.104263 -0.017669\n C 3.153923 0.835328 0.822167\n C 4.591093 0.907236 0.704244\n O 5.294863 1.561703 1.453143\n C 5.216864 0.146292 -0.379093\n C 5.770899 -0.463196 -1.254592\n H 0.560130 -0.579487 -0.639532\n H 0.509567 0.462190 0.724989\n H 2.870674 -0.453806 -0.815564\n H 2.721491 1.410133 1.634622\n H 6.284091 -0.994279 -2.021944"
  },
  {
    "path": "test/qm7/6291.xyz",
    "content": "12\ncharge = 0\n N 1.547687 0.637847 -0.683604\n C 2.822272 0.549280 -0.225971\n C 3.264466 0.885261 1.020136\n C 2.428457 1.399489 2.072225\n O 2.817270 1.699260 3.180599\n C 3.758390 0.048549 -1.181328\n C 4.531364 -0.374126 -1.997716\n H 0.805762 0.976239 -0.101474\n H 1.335026 0.362335 -1.622645\n H 4.315921 0.758650 1.239133\n H 1.347283 1.523906 1.829941\n H 5.229392 -0.747099 -2.710309"
  },
  {
    "path": "test/qm7/6292.xyz",
    "content": "18\ncharge = 0\n N 1.320737 0.557743 0.120440\n C 2.567747 0.123340 -0.505206\n C 2.545695 -1.342039 -0.960457\n C 3.881810 -1.865836 -1.453738\n O 3.822552 -3.215411 -1.867704\n C 2.875304 1.038183 -1.650829\n C 3.965531 1.779879 -1.767320\n H 1.064271 -0.080638 0.865220\n H 0.565795 0.528552 -0.556621\n H 3.360710 0.241921 0.243192\n H 1.796755 -1.469120 -1.751045\n H 2.214316 -1.954760 -0.110945\n H 4.646744 -1.726931 -0.675022\n H 4.210995 -1.300059 -2.327222\n H 3.545995 -3.749640 -1.118931\n H 2.124381 1.064016 -2.441372\n H 4.732842 1.782330 -0.999292\n H 4.131021 2.415578 -2.629448"
  },
  {
    "path": "test/qm7/6293.xyz",
    "content": "16\ncharge = 0\n N 1.216431 -0.351207 -0.854083\n C 2.404817 -0.029726 -0.071187\n C 2.203091 1.082562 0.969319\n C 3.475218 1.499224 1.684379\n O 3.256145 2.521161 2.633637\n C 2.909382 -1.246694 0.560795\n C 3.310155 -2.235566 1.110093\n H 0.834690 0.495773 -1.258787\n H 0.503768 -0.746710 -0.251905\n H 3.170907 0.307261 -0.782460\n H 1.462232 0.759228 1.707098\n H 1.782933 1.949705 0.443320\n H 4.236508 1.800919 0.949552\n H 3.883219 0.654062 2.241759\n H 2.934495 3.300167 2.173065\n H 3.668899 -3.118059 1.584906"
  },
  {
    "path": "test/qm7/6294.xyz",
    "content": "16\ncharge = 0\n N 2.988555 -0.785089 -1.949239\n C 3.608348 -0.713471 -0.632646\n C 3.085367 0.457797 0.125685\n C 3.874720 1.414251 0.592834\n O 3.390122 2.474642 1.289793\n C 4.269730 3.413918 1.712815\n C 3.885880 4.485811 2.387674\n H 3.297966 -1.609403 -2.448704\n H 3.246754 0.023157 -2.501895\n H 4.709147 -0.667146 -0.652248\n H 3.346088 -1.635821 -0.101099\n H 2.012478 0.523822 0.276797\n H 4.954251 1.401798 0.453113\n H 5.309660 3.221370 1.458359\n H 2.845796 4.660152 2.630985\n H 4.625747 5.206102 2.705277"
  },
  {
    "path": "test/qm7/6295.xyz",
    "content": "16\ncharge = 0\n N 0.807427 0.314356 -0.417730\n C 2.223394 0.100383 -0.209483\n C 2.760052 0.903028 0.935606\n C 2.031948 1.583049 1.813512\n O 4.125569 0.851810 0.923799\n C 4.796527 1.134757 2.071126\n C 6.021197 1.634818 2.058286\n H 0.446794 -0.343319 -1.095273\n H 0.637746 1.245860 -0.776622\n H 2.857536 0.326776 -1.080955\n H 2.388490 -0.959911 0.013513\n H 0.955194 1.525738 1.745683\n H 2.477630 2.191990 2.588085\n H 4.266853 0.872042 2.983020\n H 6.516325 1.896481 1.131798\n H 6.550818 1.773851 2.990244"
  },
  {
    "path": "test/qm7/6296.xyz",
    "content": "18\ncharge = 0\n N 1.003033 -0.126551 0.076555\n C 2.433863 0.151804 -0.054172\n C 3.003282 -0.401000 -1.363631\n C 2.304505 0.204847 -2.587561\n O 0.952249 -0.149948 -2.692239\n C 4.473111 -0.134342 -1.424571\n C 5.419390 -1.061047 -1.476105\n H 0.603973 0.394389 0.846678\n H 0.849705 -1.109339 0.270523\n H 3.024837 -0.237846 0.785897\n H 2.560925 1.239971 -0.052754\n H 2.839332 -1.486050 -1.389488\n H 2.804374 -0.145851 -3.494755\n H 2.430998 1.300896 -2.552977\n H 0.580301 -0.029390 -1.800450\n H 4.764439 0.916138 -1.432353\n H 5.176856 -2.119488 -1.473518\n H 6.469716 -0.797992 -1.526710"
  },
  {
    "path": "test/qm7/6297.xyz",
    "content": "16\ncharge = 0\n N 0.922664 -0.065202 0.026038\n C 2.383575 -0.075914 -0.014486\n C 2.895633 -0.529127 -1.388643\n C 2.405440 0.387069 -2.523505\n O 1.024280 0.293626 -2.728735\n C 4.348426 -0.592369 -1.375162\n C 5.549168 -0.610268 -1.364793\n H 0.590522 0.447185 0.832501\n H 0.558556 -1.007905 0.100689\n H 2.835830 -0.705555 0.762073\n H 2.734801 0.945286 0.158310\n H 2.505739 -1.535266 -1.594812\n H 2.898654 0.098753 -3.454493\n H 2.718457 1.417694 -2.292833\n H 0.622136 0.364600 -1.844993\n H 6.613148 -0.635816 -1.361219"
  },
  {
    "path": "test/qm7/6298.xyz",
    "content": "18\ncharge = 0\n N 0.879502 0.019377 0.081929\n C 2.336735 -0.005990 0.091498\n C 2.870401 0.031653 -1.328484\n C 4.387431 0.035441 -1.392753\n O 4.951328 -1.117179 -0.772961\n C 4.964659 0.184539 -2.769807\n C 4.294184 0.331627 -3.904044\n H 0.520429 0.041182 1.028253\n H 0.519179 -0.827188 -0.343285\n H 2.766611 -0.870596 0.614833\n H 2.682721 0.887080 0.623281\n H 2.475724 0.923370 -1.824302\n H 2.490504 -0.834206 -1.887652\n H 4.757312 0.869051 -0.781641\n H 4.781585 -1.867051 -1.351608\n H 6.051440 0.133998 -2.793313\n H 3.211687 0.386748 -3.934390\n H 4.812309 0.412235 -4.852745"
  },
  {
    "path": "test/qm7/6299.xyz",
    "content": "16\ncharge = 0\n N 1.102850 0.328762 0.307618\n C 2.530152 0.205241 0.044831\n C 3.115992 -0.919539 0.877281\n C 4.609707 -1.120071 0.632038\n O 5.373544 0.028918 0.959534\n C 5.102688 -2.303440 1.335738\n C 5.500077 -3.256139 1.948833\n H 0.695393 1.043850 -0.281760\n H 0.947569 0.620406 1.265697\n H 3.102324 1.124860 0.227939\n H 2.655013 -0.038015 -1.016126\n H 2.585649 -1.849663 0.655136\n H 2.964160 -0.719178 1.945361\n H 4.771999 -1.266679 -0.442052\n H 5.463221 0.059797 1.916745\n H 5.857683 -4.105099 2.482307"
  },
  {
    "path": "test/qm7/6300.xyz",
    "content": "18\ncharge = 0\n N 0.766708 -0.977438 1.859514\n C 1.740804 0.019168 1.452985\n C 2.283635 -0.125120 0.034645\n C 3.296694 0.931467 -0.337775\n O 4.447151 0.756553 0.468846\n C 5.459495 1.620092 0.281036\n C 5.526574 2.635649 -0.575425\n H -0.020457 -0.991000 1.221823\n H 1.176015 -1.903695 1.839204\n H 2.571794 -0.008054 2.162241\n H 1.281261 1.008204 1.562147\n H 1.454914 -0.066751 -0.680683\n H 2.739036 -1.114076 -0.088747\n H 2.889969 1.939252 -0.175864\n H 3.579582 0.851586 -1.394814\n H 6.280420 1.385743 0.950846\n H 4.729316 2.898631 -1.256673\n H 6.425189 3.236110 -0.596694"
  },
  {
    "path": "test/qm7/6301.xyz",
    "content": "11\ncharge = 0\n N 0.944138 0.085034 -0.153843\n C 2.266458 -0.045272 -0.011989\n C 2.947022 -0.850011 0.860226\n C 2.292833 -1.733104 1.816623\n O 2.856122 -2.455099 2.598907\n C 4.367622 -0.812169 0.819983\n N 5.518067 -0.766255 0.770855\n H 0.572242 0.716236 -0.837972\n H 0.289071 -0.430954 0.404765\n H 2.848820 0.576034 -0.684796\n H 1.180204 -1.709990 1.790780"
  },
  {
    "path": "test/qm7/6302.xyz",
    "content": "13\ncharge = 0\n N 1.046796 0.096629 -0.079495\n C 2.383740 -0.013939 0.093586\n C 3.046626 -1.005292 0.735794\n C 2.378268 -2.174996 1.395441\n O 2.457086 -3.371975 0.648326\n C 4.464244 -0.949457 0.752336\n N 5.617877 -0.916776 0.783471\n H 0.668392 0.968006 -0.399846\n H 0.416274 -0.507738 0.416687\n H 2.960422 0.781041 -0.367489\n H 1.330018 -1.925450 1.616915\n H 2.857376 -2.388401 2.353011\n H 2.329252 -3.157090 -0.279515"
  },
  {
    "path": "test/qm7/6303.xyz",
    "content": "11\ncharge = 0\n N 0.946661 -0.078143 -0.023638\n C 2.280980 -0.115137 -0.122804\n C 3.032984 0.560690 -1.025586\n C 4.463403 0.459752 -1.057318\n O 5.200779 1.031242 -1.831616\n C 5.069453 -0.433752 -0.036353\n N 5.548713 -1.123194 0.750149\n H 0.467283 -0.610595 0.677066\n H 0.393004 0.483724 -0.645642\n H 2.771991 -0.756736 0.604205\n H 2.588349 1.212449 -1.769762"
  },
  {
    "path": "test/qm7/6305.xyz",
    "content": "19\ncharge = 0\n N 1.070506 -1.663285 0.107441\n C 2.369020 -1.013255 -0.024097\n C 3.026429 -1.415051 -1.330859\n C 4.372439 -0.761006 -1.551725\n O 5.269668 -1.183982 -0.550505\n C 4.955538 -1.092387 -2.918836\n N 6.317682 -0.578005 -2.989208\n H 0.618626 -1.376851 0.967093\n H 1.193112 -2.667669 0.169174\n H 3.060970 -1.226103 0.801683\n H 2.202455 0.069628 -0.028162\n H 2.353991 -1.161687 -2.157407\n H 3.168992 -2.502871 -1.349575\n H 4.244102 0.336137 -1.493148\n H 6.148031 -1.022079 -0.928231\n H 4.291920 -0.714366 -3.708559\n H 5.001450 -2.181377 -3.015988\n H 6.325196 0.416026 -3.181225\n H 6.853162 -1.032827 -3.715174"
  },
  {
    "path": "test/qm7/6306.xyz",
    "content": "12\ncharge = 0\n N 1.038462 -0.054047 -0.238724\n C 2.338908 0.141244 -0.030672\n C 2.956909 1.153156 0.651923\n C 2.244996 2.238599 1.295262\n O 2.756662 3.149087 1.906586\n C 4.420808 1.103996 0.715302\n O 5.098951 0.237017 0.208535\n H 0.722596 -0.848203 -0.763501\n H 0.339888 0.574938 0.115613\n H 2.998648 -0.607952 -0.463855\n H 1.133048 2.210340 1.205411\n H 4.881125 1.937344 1.274319"
  },
  {
    "path": "test/qm7/6307.xyz",
    "content": "14\ncharge = 0\n N 1.016121 -0.527795 0.058991\n C 2.313500 -0.182228 0.007435\n C 2.901155 0.778001 0.766433\n C 2.143885 1.563192 1.791511\n O 0.884401 2.044262 1.321084\n C 4.310721 1.015372 0.565619\n O 4.978445 1.846401 1.145569\n H 0.638347 -1.171604 -0.610074\n H 0.381543 0.098835 0.531903\n H 2.924163 -0.741589 -0.697592\n H 2.777010 2.380573 2.148245\n H 1.898359 0.936402 2.654699\n H 1.058885 2.684546 0.625593\n H 4.780564 0.354452 -0.198695"
  },
  {
    "path": "test/qm7/6308.xyz",
    "content": "14\ncharge = 0\n N 0.507694 -0.738904 0.161040\n C 1.726114 -0.202564 -0.041585\n C 2.906607 -0.849728 0.059570\n C 4.180385 -0.211339 -0.161883\n O 5.236612 -0.819143 -0.067204\n C 4.264430 1.268295 -0.528496\n O 5.592125 1.644235 -0.691258\n H -0.324502 -0.198921 0.025350\n H 0.403444 -1.713120 0.380515\n H 1.703484 0.851342 -0.301958\n H 2.944076 -1.903507 0.318201\n H 3.787745 1.861742 0.264727\n H 3.696276 1.441740 -1.453570\n H 6.091219 0.826060 -0.515959"
  },
  {
    "path": "test/qm7/6309.xyz",
    "content": "12\ncharge = 0\n N 0.745535 -0.253011 -0.194171\n C 2.049230 0.038358 -0.093471\n C 3.053140 -0.829386 0.173465\n C 4.403867 -0.342521 0.245675\n O 4.781483 0.808232 0.089893\n C 5.482239 -1.380559 0.550811\n O 5.272881 -2.547688 0.729067\n H 0.070875 0.459760 -0.395964\n H 0.412521 -1.192490 -0.069794\n H 2.307604 1.083280 -0.244748\n H 2.883427 -1.887093 0.337232\n H 6.498389 -0.937261 0.591897"
  },
  {
    "path": "test/qm7/6310.xyz",
    "content": "14\ncharge = 0\n N 1.716208 -0.518555 -1.216709\n C 2.684530 -0.357188 -0.141404\n C 2.925075 1.090426 0.120126\n C 4.129106 1.634879 0.067619\n O 4.289816 2.978992 0.328769\n C 5.528016 3.492297 0.243079\n O 6.521203 2.896166 -0.042673\n H 1.478674 -1.494232 -1.342454\n H 2.102586 -0.183856 -2.090772\n H 3.648419 -0.859382 -0.315901\n H 2.252567 -0.812278 0.757422\n H 2.060488 1.708328 0.343522\n H 5.043528 1.103183 -0.164651\n H 5.477992 4.563109 0.481828"
  },
  {
    "path": "test/qm7/6311.xyz",
    "content": "14\ncharge = 0\n N 0.376983 0.010619 -0.005904\n C 1.815365 -0.056793 -0.133023\n C 2.506717 1.055424 0.600259\n C 1.920986 1.928628 1.405057\n O 3.854928 0.988815 0.276437\n C 4.793538 1.836780 0.720802\n O 4.650744 2.779347 1.435902\n H -0.048628 -0.847758 -0.326684\n H 0.000886 0.766577 -0.564300\n H 2.185463 -0.039696 -1.170288\n H 2.159646 -1.006777 0.291376\n H 0.857574 1.804326 1.560939\n H 2.454112 2.717367 1.907806\n H 5.757097 1.512231 0.300813"
  },
  {
    "path": "test/qm7/6312.xyz",
    "content": "18\ncharge = 0\n N 1.148947 0.179240 0.145418\n C 2.605281 0.239997 -0.008101\n C 3.058800 -0.503375 -1.260680\n C 2.497605 0.128133 -2.532224\n O 1.100655 0.042357 -2.626275\n C 4.571719 -0.563368 -1.329801\n O 5.056102 -1.292571 -0.217842\n H 0.839334 0.808997 0.874513\n H 0.864980 -0.753909 0.421178\n H 3.145883 -0.151464 0.861038\n H 2.881780 1.295714 -0.113389\n H 2.691993 -1.537296 -1.208657\n H 2.911790 -0.381398 -3.409109\n H 2.834580 1.178478 -2.583589\n H 0.762982 0.243719 -1.733987\n H 4.983221 0.457395 -1.335660\n H 4.868845 -1.045979 -2.270659\n H 6.014394 -1.313860 -0.259184"
  },
  {
    "path": "test/qm7/6313.xyz",
    "content": "18\ncharge = 0\n N 2.089723 -0.671741 0.720030\n C 2.505105 0.007713 -0.498724\n C 3.953029 0.447231 -0.380610\n C 4.546804 1.012568 -1.659951\n O 5.930908 1.296900 -1.492207\n C 3.933576 2.327723 -2.104740\n O 4.068903 3.333081 -1.130033\n H 1.131092 -0.987467 0.641925\n H 2.121100 -0.029779 1.503649\n H 1.878234 0.876133 -0.749966\n H 2.408146 -0.702759 -1.327406\n H 4.050293 1.199448 0.409416\n H 4.541008 -0.425710 -0.071514\n H 4.411975 0.285321 -2.476233\n H 6.337024 0.572390 -1.010078\n H 2.865625 2.203195 -2.294793\n H 4.410104 2.625696 -3.048626\n H 5.004372 3.361268 -0.902050"
  },
  {
    "path": "test/qm7/6314.xyz",
    "content": "16\ncharge = 0\n N 0.714676 -0.323937 -0.398193\n C 2.151973 -0.212320 -0.209782\n C 2.462892 0.233373 1.207801\n C 3.948338 0.410944 1.426999\n O 4.231385 0.878627 2.755305\n C 4.356336 -0.050034 3.698241\n O 4.260553 -1.233620 3.547071\n H 0.498269 -0.588141 -1.350888\n H 0.337643 -1.049411 0.200287\n H 2.524996 0.538334 -0.915286\n H 2.701374 -1.143846 -0.422294\n H 2.086910 -0.512030 1.916247\n H 1.941572 1.172594 1.411378\n H 4.354328 1.182262 0.770471\n H 4.487596 -0.523712 1.259902\n H 4.570669 0.440416 4.659241"
  },
  {
    "path": "test/qm7/6315.xyz",
    "content": "17\ncharge = 0\n N 0.755266 0.188260 0.065300\n C 2.193988 0.079997 -0.134181\n C 2.931645 0.653124 1.062291\n C 4.432969 0.528079 0.974453\n O 4.885795 1.353125 -0.093109\n N 6.244887 1.247362 -0.220569\n C 6.697110 1.975264 -1.150820\n H 0.256617 -0.227911 -0.711149\n H 0.480232 1.163241 0.096470\n H 2.554886 0.569337 -1.049817\n H 2.441108 -0.983273 -0.225985\n H 2.593235 0.136893 1.965624\n H 2.670743 1.710572 1.188022\n H 4.735062 -0.507571 0.780997\n H 4.908687 0.853269 1.905219\n H 7.767434 1.944344 -1.313439\n H 6.059815 2.607490 -1.767807"
  },
  {
    "path": "test/qm7/6316.xyz",
    "content": "17\ncharge = 0\n N 0.974524 -0.068533 -0.235249\n C 2.395918 -0.105088 0.087770\n C 2.899965 1.322677 0.272548\n N 2.262212 2.040946 1.363654\n C 4.393366 1.438951 0.442497\n C 5.251646 0.372249 0.954779\n O 5.225139 0.690649 -0.427529\n H 0.565442 -0.991035 -0.167631\n H 0.839304 0.241613 -1.190415\n H 3.012510 -0.619099 -0.662437\n H 2.506659 -0.644833 1.034296\n H 2.656700 1.870445 -0.650227\n H 2.523329 1.615922 2.247780\n H 1.258902 1.917634 1.272942\n H 4.722652 2.464768 0.602350\n H 4.827331 -0.594303 1.213029\n H 6.172211 0.629757 1.472832"
  },
  {
    "path": "test/qm7/6317.xyz",
    "content": "19\ncharge = 0\n N 1.050239 0.246843 -0.557901\n C 1.870611 -0.567655 0.316659\n C 2.315196 0.101857 1.609562\n N 3.121122 -0.790450 2.416698\n C 3.587552 -0.222060 3.668584\n C 4.177516 -1.324880 4.524297\n O 3.245523 -2.356049 4.727228\n H 0.191296 0.517995 -0.095139\n H 1.531463 1.100271 -0.814429\n H 2.755261 -0.886544 -0.247530\n H 1.321912 -1.481532 0.561996\n H 1.430581 0.382414 2.193244\n H 2.839207 1.044165 1.364925\n H 3.916960 -1.111635 1.875047\n H 2.720163 0.201054 4.185639\n H 4.320101 0.591255 3.535581\n H 4.463564 -0.931951 5.503295\n H 5.093270 -1.711091 4.046303\n H 2.778772 -2.439197 3.884440"
  },
  {
    "path": "test/qm7/6318.xyz",
    "content": "19\ncharge = 0\n N 1.654693 -0.388044 1.150916\n C 2.820215 0.059376 0.402831\n C 3.020087 -0.813175 -0.833872\n N 1.842465 -0.840715 -1.700497\n C 4.249287 -0.406166 -1.632762\n C 4.599506 -1.385290 -2.744141\n O 3.619250 -1.464036 -3.746463\n H 1.353597 0.311176 1.816050\n H 1.867767 -1.226260 1.677940\n H 3.749317 0.069239 0.993023\n H 2.640571 1.089785 0.075725\n H 3.173586 -1.845785 -0.486803\n H 1.682369 0.091477 -2.072693\n H 1.031947 -1.058250 -1.128779\n H 5.105111 -0.323199 -0.953547\n H 4.089440 0.589501 -2.066879\n H 4.787430 -2.375580 -2.296132\n H 5.529781 -1.073907 -3.228464\n H 2.766193 -1.512736 -3.279146"
  },
  {
    "path": "test/qm7/6319.xyz",
    "content": "13\ncharge = 0\n N 1.073539 0.067772 -0.020517\n C 2.522926 0.063010 -0.005426\n C 3.204405 0.921612 -1.049803\n N 2.507395 1.541151 -1.900072\n O 3.284939 2.255354 -2.790435\n C 3.030696 0.436119 1.314564\n C 3.463873 0.767836 2.382647\n H 0.759611 -0.074378 -0.974281\n H 0.742186 0.987696 0.247304\n H 2.853471 -0.970127 -0.191895\n H 4.294224 0.975017 -1.053747\n H 2.635183 2.674820 -3.361454\n H 3.839652 1.053829 3.336625"
  },
  {
    "path": "test/qm7/6320.xyz",
    "content": "13\ncharge = 0\n N 1.780667 0.029439 -1.061158\n C 2.001454 0.933517 0.049908\n C 3.186045 0.594142 0.921871\n N 2.948642 0.289807 2.141257\n O 4.077863 -0.029625 2.849669\n C 4.482639 0.601611 0.333632\n C 5.547593 0.631900 -0.223865\n H 2.576644 0.031324 -1.687691\n H 1.664801 -0.919608 -0.726827\n H 2.133788 1.943435 -0.349402\n H 1.118381 0.947195 0.691580\n H 3.734651 -0.225477 3.726628\n H 6.502243 0.654331 -0.694891"
  },
  {
    "path": "test/qm7/6321.xyz",
    "content": "18\ncharge = 0\n N 3.036023 0.336334 -1.372151\n C 2.281542 0.054859 -0.163041\n C 2.794453 0.898245 0.976001\n O 4.124606 0.507133 1.251079\n C 4.731171 1.291676 2.218835\n C 6.207635 1.413535 2.147768\n C 5.339182 2.599883 1.818510\n H 2.714659 -0.241046 -2.138308\n H 4.010925 0.110908 -1.215279\n H 2.309576 -1.000919 0.148779\n H 1.232223 0.316332 -0.331416\n H 2.166870 0.754245 1.867558\n H 2.766131 1.959791 0.697437\n H 4.267098 1.227975 3.202815\n H 6.691076 0.912610 1.318587\n H 6.770682 1.415944 3.072448\n H 5.257136 2.869884 0.772881\n H 5.300723 3.429822 2.513177"
  },
  {
    "path": "test/qm7/6322.xyz",
    "content": "14\ncharge = 0\n N 1.480273 1.018151 -0.313564\n C 2.413543 0.707013 0.278784\n C 3.573041 0.306340 1.068331\n O 4.727552 0.389666 0.278266\n C 5.872504 0.063931 1.002247\n C 7.131967 0.697686 0.550555\n C 6.509524 1.114846 1.857119\n H 3.405638 -0.718024 1.431365\n H 3.639910 0.962024 1.947511\n H 5.901981 -0.968958 1.345781\n H 7.048905 1.391567 -0.275999\n H 8.037419 0.105044 0.565430\n H 6.030553 2.086277 1.877523\n H 6.982179 0.815626 2.784171"
  },
  {
    "path": "test/qm7/6323.xyz",
    "content": "18\ncharge = 0\n N 0.838126 0.780760 0.403457\n C 2.090902 0.047797 0.300044\n C 3.314909 0.905424 0.606561\n O 3.364452 2.076631 -0.186260\n C 2.070014 -1.172550 1.177067\n C 1.302614 -2.382545 0.751119\n C 2.800369 -2.413196 0.759734\n H 0.969582 1.712170 0.022413\n H 0.588809 0.897886 1.379552\n H 2.182601 -0.294512 -0.743000\n H 4.231062 0.310246 0.494140\n H 3.267347 1.250712 1.644113\n H 3.560226 1.819786 -1.091173\n H 2.070433 -0.954759 2.243164\n H 0.797515 -2.329951 -0.205519\n H 0.774383 -2.949762 1.507048\n H 3.311700 -2.397530 -0.196050\n H 3.299537 -2.997697 1.522401"
  },
  {
    "path": "test/qm7/6324.xyz",
    "content": "18\ncharge = 0\n N 1.064143 -0.338516 -0.884854\n C 1.909660 -0.572808 0.279173\n C 3.051609 -1.521503 -0.095809\n O 2.534073 -2.565448 -0.885705\n C 4.232980 -0.860354 -0.782796\n C 4.236344 0.530300 -1.346715\n C 5.030526 0.214532 -0.115190\n H 1.450646 0.358922 -1.505831\n H 0.135336 -0.045539 -0.619315\n H 2.303904 0.342797 0.740236\n H 1.295323 -1.072008 1.031779\n H 3.427770 -1.980009 0.826958\n H 1.787374 -2.162513 -1.359596\n H 4.809509 -1.586150 -1.346619\n H 3.364827 1.160818 -1.214759\n H 4.766557 0.704053 -2.274940\n H 4.660991 0.606849 0.826063\n H 6.110419 0.177566 -0.186282"
  },
  {
    "path": "test/qm7/6325.xyz",
    "content": "17\ncharge = 0\n N 1.088035 -0.965523 0.001017\n C 2.434367 -0.430172 -0.106063\n C 3.424429 -1.048567 0.874618\n O 3.028615 -0.887148 2.221268\n C 2.952860 -0.531971 -1.524367\n C 2.542017 -1.624635 -2.427060\n N 2.057297 -0.262648 -2.636198\n H 0.675414 -0.670371 0.876329\n H 1.119795 -1.978675 0.037743\n H 2.362151 0.642546 0.127331\n H 4.430429 -0.640798 0.704641\n H 3.477479 -2.128149 0.702517\n H 3.159451 0.031815 2.468132\n H 3.949882 -0.117826 -1.655949\n H 1.835125 -2.361674 -2.060225\n H 3.234006 -1.992856 -3.176639\n H 1.115139 -0.207738 -2.252695"
  },
  {
    "path": "test/qm7/6326.xyz",
    "content": "17\ncharge = 0\n N 1.498817 -0.111444 0.804426\n C 1.886712 0.780222 -0.280528\n C 3.048000 1.651529 0.194718\n O 2.719120 2.218892 1.439544\n C 4.340284 0.861100 0.262795\n C 5.441106 1.287639 1.137290\n N 4.665594 0.086706 1.456878\n H 2.150877 -0.880799 0.898565\n H 0.577142 -0.498481 0.660311\n H 2.163911 0.266568 -1.210855\n H 1.036065 1.430118 -0.501707\n H 3.187457 2.469026 -0.522755\n H 2.092089 1.588798 1.831730\n H 4.595079 0.357358 -0.667707\n H 5.269312 2.168456 1.746569\n H 6.468838 1.108476 0.841748\n H 4.005017 0.338547 2.187377"
  },
  {
    "path": "test/qm7/6327.xyz",
    "content": "16\ncharge = 0\n N 0.814580 -0.186689 0.221141\n C 2.261811 -0.171906 0.085702\n C 3.001360 0.047825 1.402611\n O 2.590224 1.239025 2.044608\n C 2.721684 -1.445160 -0.566561\n C 2.882585 -1.559150 -2.008471\n O 4.011614 -1.424023 -1.155982\n H 0.538006 0.599162 0.800426\n H 0.523597 -1.020041 0.722583\n H 2.527549 0.652232 -0.590396\n H 4.085055 0.036320 1.232136\n H 2.762257 -0.765234 2.095983\n H 2.980737 1.983256 1.579461\n H 2.507182 -2.357524 -0.005517\n H 2.662661 -0.695467 -2.630718\n H 2.779779 -2.527924 -2.490104"
  },
  {
    "path": "test/qm7/6328.xyz",
    "content": "16\ncharge = 0\n N 1.362224 -0.425609 -0.680478\n C 1.876550 -0.288342 0.677923\n C 2.796833 -1.464662 0.999776\n O 2.236896 -2.656056 0.510817\n C 4.215960 -1.319318 0.489880\n C 4.697858 -0.279973 -0.416632\n O 4.961575 -0.212435 0.973734\n H 1.991014 -0.041344 -1.372096\n H 0.467265 0.028785 -0.787997\n H 2.396674 0.656597 0.876134\n H 1.023688 -0.338144 1.357933\n H 2.872824 -1.552762 2.090582\n H 1.721808 -2.375049 -0.264870\n H 4.758731 -2.263833 0.497067\n H 4.024652 0.487896 -0.790933\n H 5.561877 -0.477651 -1.046839"
  },
  {
    "path": "test/qm7/6329.xyz",
    "content": "18\ncharge = 0\n N 1.749943 0.942408 0.049810\n C 2.659045 -0.066356 0.569115\n C 2.946510 0.094134 2.057490\n O 3.437421 1.385094 2.368225\n C 2.115549 -1.455781 0.247232\n C 3.090454 -2.562104 0.475446\n C 2.888665 -3.617964 1.251384\n H 2.026783 1.848878 0.412140\n H 0.813503 0.770403 0.402220\n H 3.612832 0.054956 0.033167\n H 3.635135 -0.686387 2.404720\n H 2.013054 -0.014535 2.619841\n H 4.343325 1.446424 2.054700\n H 1.819437 -1.441722 -0.808013\n H 1.204366 -1.636712 0.830886\n H 4.034778 -2.478975 -0.061866\n H 1.962935 -3.745769 1.804423\n H 3.635946 -4.395682 1.358082"
  },
  {
    "path": "test/qm7/6330.xyz",
    "content": "16\ncharge = 0\n N 1.136510 -0.189141 0.159632\n C 2.537264 -0.002342 -0.175669\n C 2.839884 -0.194364 -1.657168\n O 2.430479 -1.468676 -2.114534\n C 2.978702 1.376852 0.316554\n C 4.409600 1.608208 0.226757\n C 5.594934 1.787732 0.159582\n H 0.816766 -1.058160 -0.254681\n H 0.580956 0.546368 -0.266818\n H 3.109360 -0.754040 0.384247\n H 3.903939 -0.020102 -1.857450\n H 2.266750 0.534197 -2.240788\n H 3.067453 -2.118630 -1.807398\n H 2.653805 1.482809 1.355805\n H 2.450675 2.150692 -0.255777\n H 6.644622 1.953895 0.103706"
  },
  {
    "path": "test/qm7/6331.xyz",
    "content": "18\ncharge = 0\n N 1.210015 -0.608325 -0.368557\n C 2.640472 -0.444586 -0.144049\n C 3.083970 0.879011 -0.751757\n O 2.249280 1.910384 -0.282397\n C 4.524743 1.213184 -0.402173\n C 5.002764 2.471280 -1.047084\n C 6.072500 2.563247 -1.824798\n H 0.805126 -1.281249 0.266949\n H 1.019920 -0.924803 -1.311242\n H 3.254374 -1.263437 -0.544184\n H 2.809255 -0.398820 0.936209\n H 3.000515 0.801311 -1.850390\n H 1.370804 1.504861 -0.222959\n H 5.171061 0.377272 -0.689418\n H 4.578556 1.317045 0.689125\n H 4.402610 3.356048 -0.850707\n H 6.691986 1.698131 -2.043675\n H 6.371847 3.505545 -2.269194"
  },
  {
    "path": "test/qm7/6332.xyz",
    "content": "16\ncharge = 0\n N 2.675160 0.725243 -1.264215\n C 2.447912 -0.091860 -0.076282\n C 3.071531 -1.467251 -0.288229\n O 2.629128 -2.001300 -1.508094\n C 4.610152 -1.436974 -0.268444\n C 5.171723 -0.985120 0.991314\n C 5.609668 -0.607372 2.044250\n H 3.557647 1.217119 -1.214711\n H 1.951121 1.419761 -1.378998\n H 1.370478 -0.232586 0.035804\n H 2.826403 0.353471 0.850952\n H 2.732810 -2.134898 0.509948\n H 2.574022 -1.234694 -2.100817\n H 4.964802 -0.800423 -1.087081\n H 4.964403 -2.446929 -0.493083\n H 6.008649 -0.280377 2.975086"
  },
  {
    "path": "test/qm7/6333.xyz",
    "content": "18\ncharge = 0\n N 2.392458 -0.074253 -1.595746\n C 2.061628 -0.507481 -0.249966\n C 2.312442 0.610704 0.729002\n O 3.695920 0.874060 0.757607\n C 4.024127 1.979445 1.546115\n C 5.496156 2.198606 1.592041\n C 6.404116 1.435229 1.004174\n H 2.277941 -0.831620 -2.256543\n H 3.364583 0.208496 -1.625896\n H 2.621102 -1.393171 0.089939\n H 0.997499 -0.760479 -0.209651\n H 1.959984 0.326445 1.731900\n H 1.763707 1.508972 0.410209\n H 3.646650 1.843469 2.574843\n H 3.531422 2.887618 1.158467\n H 5.803949 3.067978 2.168459\n H 6.115226 0.564167 0.428850\n H 7.460700 1.660716 1.084287"
  },
  {
    "path": "test/qm7/6334.xyz",
    "content": "16\ncharge = 0\n N 2.721124 1.013989 0.840444\n C 2.298972 0.016501 -0.126090\n C 2.848396 -1.334447 0.253060\n O 4.254762 -1.279439 0.154657\n C 4.863325 -2.468500 0.585481\n C 6.308861 -2.365008 0.477624\n C 7.503921 -2.305223 0.399499\n H 2.383077 1.931560 0.581352\n H 3.732992 1.058505 0.854327\n H 2.603827 0.232718 -1.161891\n H 1.206504 -0.048908 -0.115542\n H 2.450985 -2.111120 -0.417552\n H 2.551893 -1.578396 1.283653\n H 4.515744 -3.321420 -0.018707\n H 4.591997 -2.684235 1.630580\n H 8.564219 -2.246257 0.328003"
  },
  {
    "path": "test/qm7/6335.xyz",
    "content": "19\ncharge = 0\n N 2.871920 1.304147 -0.370795\n C 2.371718 0.009294 0.056831\n C 2.814857 -0.285617 1.467105\n O 4.214719 -0.433859 1.482540\n C 4.723533 -0.687873 2.770331\n C 6.224165 -0.803650 2.687146\n N 6.810788 0.472573 2.317232\n H 2.609773 1.491810 -1.329787\n H 3.883669 1.302593 -0.331583\n H 2.686095 -0.829475 -0.584024\n H 1.277544 0.033622 0.045792\n H 2.334920 -1.208832 1.826345\n H 2.515209 0.539223 2.129715\n H 4.296123 -1.621901 3.166101\n H 4.452368 0.131441 3.451797\n H 6.466981 -1.627989 1.998257\n H 6.595351 -1.087878 3.676775\n H 6.447491 0.760476 1.417064\n H 7.814965 0.392694 2.223139"
  },
  {
    "path": "test/qm7/6336.xyz",
    "content": "11\ncharge = 0\n N 0.875634 -0.020072 0.070130\n C 2.216994 -0.029112 0.068132\n C 2.824029 1.276635 0.451998\n O 2.140441 2.226989 0.730869\n C 3.011315 -1.085591 -0.241796\n C 4.420058 -1.019774 -0.221717\n N 5.575115 -1.009211 -0.218053\n H 0.420533 0.841665 0.322783\n H 0.329242 -0.825704 -0.167117\n H 3.925426 1.312334 0.463254\n H 2.581453 -2.041168 -0.522734"
  },
  {
    "path": "test/qm7/6337.xyz",
    "content": "13\ncharge = 0\n N 0.947428 -0.115782 -0.130590\n C 2.298465 -0.078908 -0.126171\n C 2.929199 -1.094059 0.792985\n O 2.217927 -2.314099 0.813183\n C 3.034780 0.823664 -0.817497\n C 4.443033 0.841951 -0.766500\n N 5.598468 0.864699 -0.740502\n H 0.519079 -0.957142 0.218734\n H 0.432192 0.421163 -0.804866\n H 2.890683 -0.702978 1.813982\n H 3.980787 -1.229565 0.530028\n H 2.460406 -2.821073 0.033517\n H 2.556324 1.582299 -1.426992"
  },
  {
    "path": "test/qm7/6338.xyz",
    "content": "18\ncharge = 0\n N 1.037146 -1.622814 -0.820227\n C 1.256701 -0.549816 0.133109\n C 2.528234 -0.792543 0.904884\n O 3.616567 -0.717416 0.011724\n C 4.854320 -1.017029 0.611383\n C 5.930017 -0.760429 -0.413262\n O 5.956483 0.586628 -0.819513\n H 0.202551 -1.454608 -1.366592\n H 1.816683 -1.663805 -1.465371\n H 0.426978 -0.534652 0.846534\n H 1.314374 0.452625 -0.319964\n H 2.492990 -1.788783 1.368003\n H 2.641865 -0.042460 1.701228\n H 4.881760 -2.065938 0.942412\n H 5.013262 -0.373461 1.489235\n H 5.776621 -1.430162 -1.271443\n H 6.907642 -0.986738 0.018926\n H 5.052215 0.819613 -1.052655"
  },
  {
    "path": "test/qm7/6339.xyz",
    "content": "12\ncharge = 0\n N 1.239702 0.026059 0.114168\n C 2.578639 0.061877 0.101355\n C 3.130553 1.093819 1.043301\n O 2.382560 1.772972 1.701284\n C 3.373581 -0.735446 -0.668400\n C 4.822638 -0.740189 -0.722842\n O 5.600284 -0.043840 -0.101769\n H 0.766345 0.668973 0.729006\n H 0.714380 -0.607572 -0.457919\n H 4.223152 1.176956 1.083259\n H 2.890889 -1.456537 -1.323037\n H 5.219586 -1.492462 -1.436506"
  },
  {
    "path": "test/qm7/6340.xyz",
    "content": "18\ncharge = 0\n N 2.201577 -0.714420 -1.045572\n C 2.595951 0.460960 -0.283871\n C 2.479280 1.757000 -1.070141\n O 3.267044 1.629078 -2.238233\n C 1.800451 0.548883 1.008136\n C 2.025360 -0.629207 1.927804\n O 1.252487 -0.420047 3.096482\n H 2.690716 -0.711182 -1.933439\n H 1.210524 -0.663311 -1.261359\n H 3.658469 0.336732 -0.036120\n H 2.825344 2.598415 -0.453714\n H 1.422894 1.932363 -1.325001\n H 3.150930 2.412377 -2.779184\n H 0.729331 0.616953 0.780412\n H 2.064894 1.465449 1.545107\n H 3.094779 -0.701761 2.174154\n H 1.739916 -1.556285 1.419303\n H 1.324942 -1.199495 3.651048"
  },
  {
    "path": "test/qm7/6341.xyz",
    "content": "14\ncharge = 0\n N 1.181146 -0.102917 0.159272\n C 2.526218 -0.092637 0.040784\n C 3.214869 0.284351 1.332405\n O 2.493262 1.257599 2.061221\n C 3.170053 -0.457413 -1.099356\n C 4.596065 -0.482938 -1.282396\n O 5.147881 -0.824058 -2.309049\n H 0.776809 0.362153 0.954300\n H 0.605100 -0.252891 -0.649203\n H 4.241256 0.601692 1.148498\n H 3.250354 -0.601522 1.972738\n H 2.633610 2.114024 1.647762\n H 2.584697 -0.767768 -1.960983\n H 5.214479 -0.160374 -0.417804"
  },
  {
    "path": "test/qm7/6342.xyz",
    "content": "18\ncharge = 0\n N 1.072366 0.548763 0.119366\n C 2.523810 0.520504 -0.011809\n C 3.130054 0.215725 1.350266\n O 2.488186 -0.925143 1.887174\n C 4.623602 -0.027645 1.293365\n C 5.232421 -0.357467 2.648024\n O 4.876895 -1.632720 3.120563\n H 0.611490 0.400860 -0.767259\n H 0.751300 1.435275 0.487814\n H 2.957475 1.445717 -0.414534\n H 2.785867 -0.294179 -0.693170\n H 2.943020 1.079245 2.013688\n H 1.563703 -0.848389 1.601432\n H 5.104407 0.872896 0.894480\n H 4.832049 -0.850586 0.600575\n H 4.951545 0.426102 3.370908\n H 6.323285 -0.346511 2.573150\n H 3.925645 -1.725346 2.982467"
  },
  {
    "path": "test/qm7/6343.xyz",
    "content": "13\ncharge = 0\n N 1.414268 -0.654581 -1.140423\n C 2.218098 -0.436313 -0.188446\n C 2.515930 0.945719 0.344673\n O 2.038410 1.933498 -0.137229\n N 2.853322 -1.442346 0.523047\n C 3.187379 -2.677240 -0.130528\n C 4.258385 -1.733140 0.280885\n H 1.020707 0.237516 -1.445362\n H 3.201440 0.987266 1.213931\n H 2.942440 -2.745459 -1.185050\n H 3.017234 -3.573642 0.454583\n H 4.756786 -1.177765 -0.508195\n H 4.855100 -1.933924 1.163234"
  },
  {
    "path": "test/qm7/6344.xyz",
    "content": "15\ncharge = 0\n N 1.981013 1.207502 -1.414245\n C 2.611017 0.719243 -0.210766\n C 3.646399 -0.328317 -0.548460\n O 3.619634 -0.960109 -1.577590\n N 4.552018 -0.584577 0.467011\n C 5.898902 -0.994502 0.193963\n C 5.616657 0.316960 0.840718\n H 1.029935 1.499215 -1.240091\n H 1.967262 0.458686 -2.098068\n H 1.927337 0.227224 0.500322\n H 3.090666 1.532786 0.344109\n H 6.206041 -0.992886 -0.846582\n H 6.272332 -1.817380 0.793067\n H 5.754483 1.208403 0.235943\n H 5.779104 0.446940 1.905250"
  },
  {
    "path": "test/qm7/6345.xyz",
    "content": "15\ncharge = 0\n N 2.008876 -1.227022 -0.410136\n C 1.706606 -0.073628 0.420810\n C 2.941548 0.601033 1.000698\n O 2.855765 1.417188 1.893240\n N 4.106314 0.223765 0.409297\n C 5.341388 0.734861 0.760031\n C 6.491859 0.390434 0.189919\n H 1.321235 -1.350819 -1.139128\n H 2.032626 -2.078858 0.134527\n H 1.039260 -0.276441 1.265127\n H 1.210545 0.688348 -0.187159\n H 4.009896 -0.468061 -0.323847\n H 5.282534 1.460310 1.563128\n H 6.545000 -0.334789 -0.614648\n H 7.416737 0.838360 0.524442"
  },
  {
    "path": "test/qm7/6346.xyz",
    "content": "14\ncharge = 0\n N 1.510648 0.787332 0.964768\n C 2.653264 0.109321 0.404521\n C 3.241919 0.913325 -0.719048\n O 2.686308 1.805747 -1.292975\n O 4.480740 0.464672 -1.023696\n C 5.139576 1.053572 -2.075021\n C 6.344102 0.637297 -2.420421\n H 0.855678 0.133856 1.369044\n H 1.038496 1.314255 0.239863\n H 2.441178 -0.882325 -0.028957\n H 3.433275 -0.048838 1.155915\n H 4.592938 1.852677 -2.558899\n H 6.841937 -0.168010 -1.895265\n H 6.852062 1.111128 -3.248518"
  },
  {
    "path": "test/qm7/6347.xyz",
    "content": "13\ncharge = 0\n N 1.457468 0.765798 -0.429833\n C 2.212683 -0.231694 -0.264170\n N 3.472718 -0.311661 -0.844847\n C 3.742048 -1.214417 -1.928548\n C 3.705409 0.270820 -2.142956\n C 4.995857 0.985893 -2.307000\n O 5.209682 1.791967 -3.168025\n H 0.614389 0.674238 0.129982\n H 1.998505 -1.094988 0.374600\n H 2.914369 -1.772422 -2.356713\n H 4.693554 -1.735248 -1.891572\n H 2.854226 0.684691 -2.673470\n H 5.771500 0.696523 -1.564847"
  },
  {
    "path": "test/qm7/6348.xyz",
    "content": "13\ncharge = 0\n N 2.723423 -1.134240 -0.178971\n C 2.517389 0.071812 0.134262\n N 2.999179 1.132226 -0.600472\n C 2.848185 2.569045 -0.371310\n C 3.682651 2.808933 -1.642921\n C 3.761880 1.286305 -1.762683\n O 4.257184 0.511271 -2.516876\n H 2.280368 -1.750042 0.496437\n H 1.945674 0.416081 1.005137\n H 3.307907 2.913869 0.557443\n H 1.812998 2.913252 -0.423671\n H 4.649107 3.288699 -1.491763\n H 3.159155 3.288079 -2.469622"
  },
  {
    "path": "test/qm7/6349.xyz",
    "content": "15\ncharge = 0\n N 2.276775 -1.415089 0.472119\n C 2.170888 -0.157748 0.558706\n N 3.247637 0.710140 0.577795\n C 3.234671 1.818285 1.518281\n C 4.001160 1.275558 2.737493\n C 4.688880 0.032058 2.159427\n O 4.489885 0.111077 0.744550\n H 1.356249 -1.836016 0.393323\n H 1.230119 0.406031 0.561001\n H 2.209882 2.117296 1.739083\n H 3.757958 2.664191 1.069833\n H 3.326294 1.010460 3.552182\n H 4.714961 2.008670 3.113968\n H 4.241808 -0.891390 2.538064\n H 5.766844 0.008177 2.318185"
  },
  {
    "path": "test/qm7/6350.xyz",
    "content": "13\ncharge = 0\n N 2.635980 -0.958193 0.117903\n C 2.146025 0.186858 0.369293\n N 2.826296 1.103197 1.106414\n C 2.750120 2.559882 0.987116\n C 4.243315 2.576406 1.336161\n O 5.041711 3.435060 1.525662\n C 4.269100 1.051439 1.339419\n H 1.977693 -1.524106 -0.406725\n H 1.155443 0.538387 0.057306\n H 2.096429 3.055955 1.710335\n H 2.538722 2.937506 -0.020443\n H 4.575671 0.576795 2.275133\n H 4.831605 0.604423 0.511117"
  },
  {
    "path": "test/qm7/6351.xyz",
    "content": "13\ncharge = 0\n N 2.495322 1.011329 -0.352149\n C 2.296909 -0.148908 0.136045\n N 2.837581 -0.515759 1.321443\n O 2.576865 -1.806197 1.795223\n C 3.262231 -1.932011 3.054785\n C 3.929300 -0.607950 3.251251\n C 3.636537 0.159437 2.204929\n H 2.014060 1.101873 -1.239248\n H 1.704588 -0.956988 -0.300271\n H 3.966682 -2.771722 2.984860\n H 2.522300 -2.169598 3.830863\n H 4.537618 -0.340155 4.099337\n H 3.915309 1.172439 1.959632"
  },
  {
    "path": "test/qm7/6352.xyz",
    "content": "15\ncharge = 0\n N 2.760574 0.806000 0.806418\n C 2.167371 -0.317267 0.275782\n N 0.916292 -0.497720 0.104482\n C 3.124062 -1.346414 -0.189838\n C 2.682125 -2.790438 -0.248428\n C 2.849175 -2.044829 -1.505253\n O 3.921726 -2.410408 -2.308083\n H 2.171102 1.443301 1.315153\n H 3.697094 0.719905 1.161976\n H 0.367600 0.289951 0.441803\n H 4.173500 -1.177663 0.023907\n H 1.672366 -2.988176 0.087092\n H 3.434281 -3.534248 -0.017765\n H 1.945267 -1.721743 -2.015251\n H 4.164875 -1.653852 -2.848615"
  },
  {
    "path": "test/qm7/6353.xyz",
    "content": "15\ncharge = 0\n N 1.810621 -0.467042 0.214312\n C 2.531580 0.686339 0.109793\n N 2.693291 1.611169 0.969268\n C 3.297012 0.802746 -1.183771\n C 4.688304 0.151266 -1.224100\n C 4.137574 -0.613426 -2.427606\n O 2.819891 -0.072306 -2.222825\n H 1.131521 -0.543958 0.951274\n H 1.602027 -0.932570 -0.655587\n H 2.189693 1.420744 1.834157\n H 3.281354 1.850007 -1.495572\n H 4.904059 -0.466700 -0.353801\n H 5.520871 0.826377 -1.409629\n H 4.142966 -1.704968 -2.364332\n H 4.543736 -0.306789 -3.396571"
  },
  {
    "path": "test/qm7/6354.xyz",
    "content": "15\ncharge = 0\n N 0.873409 1.999663 0.481975\n C 2.095446 1.799021 0.199452\n N 3.015200 1.484166 1.148580\n C 4.393189 1.247510 0.903135\n C 5.457525 1.975628 1.740791\n O 6.171008 0.750673 1.943965\n C 5.064917 -0.019041 1.459308\n H 0.345344 2.221513 -0.354143\n H 2.528515 1.855733 -0.806819\n H 2.664568 1.419949 2.092428\n H 4.575475 1.362518 -0.166325\n H 5.059185 2.378550 2.681307\n H 6.066396 2.737583 1.247323\n H 4.496573 -0.480017 2.277890\n H 5.371769 -0.791348 0.749235"
  },
  {
    "path": "test/qm7/6355.xyz",
    "content": "15\ncharge = 0\n N 2.397079 1.467599 -0.186325\n C 2.173087 0.117693 -0.056737\n N 1.323736 -0.572941 -0.704648\n C 2.993244 -0.517682 1.026181\n C 2.543752 -0.276926 2.480841\n O 2.504378 -1.679292 2.744029\n C 2.744863 -1.986790 1.358358\n H 2.009590 1.940361 -0.985128\n H 3.260393 1.847236 0.161749\n H 0.826195 -0.011594 -1.394495\n H 4.050658 -0.283410 0.875688\n H 1.554789 0.187546 2.566870\n H 3.250349 0.246035 3.132682\n H 1.860755 -2.393266 0.862888\n H 3.595042 -2.662587 1.235136"
  },
  {
    "path": "test/qm7/6356.xyz",
    "content": "15\ncharge = 0\n N 2.758056 0.476107 0.962516\n C 2.172817 0.004180 -0.064833\n N 2.823356 -0.241930 -1.229152\n C 4.187762 0.156712 -1.430792\n C 4.817877 -0.624348 -2.549366\n C 4.492031 -2.016233 -2.827439\n O 3.970202 -0.967193 -3.638544\n H 2.109586 0.543634 1.738731\n H 1.111980 -0.267107 -0.111335\n H 2.280338 -0.404059 -2.060654\n H 4.738064 -0.004860 -0.500641\n H 4.262648 1.230494 -1.653037\n H 5.800182 -0.263417 -2.849792\n H 3.760902 -2.523825 -2.204483\n H 5.226210 -2.651654 -3.315360"
  },
  {
    "path": "test/qm7/6357.xyz",
    "content": "15\ncharge = 0\n N 2.385382 -0.335925 1.362693\n C 2.398163 -0.265980 -0.006455\n N 1.753319 -1.001337 -0.822424\n C 3.252235 0.853079 -0.547852\n C 4.706300 0.678366 -0.214636\n C 5.558875 1.808215 0.136053\n O 5.082290 0.924769 1.140684\n H 2.012943 -1.167434 1.788783\n H 3.139817 0.113022 1.858246\n H 1.213822 -1.715991 -0.333652\n H 2.903973 1.806199 -0.136728\n H 3.118975 0.871164 -1.629808\n H 5.181471 -0.204243 -0.639796\n H 5.130137 2.807272 0.155391\n H 6.628298 1.758224 -0.049699"
  },
  {
    "path": "test/qm7/6358.xyz",
    "content": "13\ncharge = 0\n N 0.691339 -0.994120 0.143382\n C 1.917942 -0.695447 0.090322\n N 2.878957 -1.623365 0.411571\n C 4.216260 -1.394929 0.384219\n C 5.181124 -2.279580 0.692057\n C 6.567683 -1.874223 0.611077\n O 7.516713 -2.579318 0.862400\n H 0.111722 -0.205204 -0.121771\n H 2.337732 0.273546 -0.198254\n H 2.532318 -2.532718 0.684027\n H 4.493161 -0.388312 0.079105\n H 4.961809 -3.296056 1.002135\n H 6.718641 -0.818562 0.286548"
  },
  {
    "path": "test/qm7/6359.xyz",
    "content": "15\ncharge = 0\n N 0.746762 -0.656899 0.957489\n C 2.009357 -0.768970 0.859701\n N 2.865005 0.138125 1.397156\n C 4.271222 -0.105353 1.571602\n C 4.624221 -0.719493 2.919117\n C 6.085280 -0.998405 3.097215\n O 6.923215 -0.790166 2.262372\n H 0.282188 -1.400205 0.448322\n H 2.529867 -1.572780 0.323052\n H 2.427403 0.862630 1.945757\n H 4.824404 0.827493 1.438728\n H 4.610015 -0.766634 0.770832\n H 4.083948 -1.662489 3.076283\n H 4.306388 -0.073370 3.748270\n H 6.366123 -1.429383 4.082926"
  },
  {
    "path": "test/qm7/6360.xyz",
    "content": "17\ncharge = 0\n N 1.144196 -0.788947 -0.748151\n C 2.291795 -0.595308 -0.031570\n N 2.518324 -1.069137 1.130851\n C 3.323976 0.235647 -0.749241\n C 4.765362 0.149078 -0.257956\n C 5.079276 0.832226 1.070515\n O 4.778559 0.070842 2.202944\n H 0.327461 -1.138165 -0.277624\n H 0.979352 -0.234876 -1.569327\n H 1.734509 -1.600044 1.502383\n H 2.984963 1.279223 -0.703851\n H 3.288597 -0.042750 -1.808566\n H 5.385062 0.620038 -1.028821\n H 5.078712 -0.897546 -0.197321\n H 4.567548 1.811426 1.093582\n H 6.153451 1.043043 1.104581\n H 3.943347 -0.405761 2.008273"
  },
  {
    "path": "test/qm7/6361.xyz",
    "content": "15\ncharge = 0\n N 4.027804 0.090940 1.388465\n C 2.966199 -0.041264 0.522169\n N 1.728364 -0.027772 0.839834\n C 3.286648 -0.275422 -0.895405\n C 4.491368 -0.506002 -1.411062\n C 4.740120 -0.738242 -2.863662\n O 5.673169 0.183955 -3.395374\n H 3.814391 0.440914 2.307404\n H 4.894676 0.432816 1.009638\n H 1.598696 0.135558 1.837983\n H 2.407782 -0.272188 -1.532560\n H 5.378519 -0.538547 -0.781749\n H 3.791748 -0.717549 -3.415695\n H 5.189148 -1.723988 -3.016551\n H 5.312788 1.067090 -3.276426"
  },
  {
    "path": "test/qm7/6362.xyz",
    "content": "13\ncharge = 0\n N 4.645014 0.582442 -1.080255\n C 3.472771 0.337068 -0.432305\n N 2.293451 0.609986 -0.848841\n C 3.550352 -0.309874 0.887097\n C 4.646400 -0.696083 1.543642\n C 4.539010 -1.330142 2.859602\n O 5.483817 -1.703027 3.507763\n H 4.642234 1.022174 -1.981331\n H 5.530411 0.337561 -0.681286\n H 2.308565 1.055393 -1.765867\n H 2.572222 -0.466917 1.331561\n H 5.657085 -0.573460 1.165272\n H 3.500358 -1.449621 3.234649"
  },
  {
    "path": "test/qm7/6363.xyz",
    "content": "15\ncharge = 0\n N 0.723250 -0.194234 -0.256162\n C 2.075410 -0.244475 -0.040918\n N 2.681206 0.220172 0.987811\n C 2.896903 -0.932850 -1.069393\n C 2.363635 -1.690034 -2.024825\n C 4.390992 -0.787605 -0.919884\n O 4.819748 0.537921 -0.759576\n H 0.192281 0.426443 0.331139\n H 0.402093 -0.247854 -1.207236\n H 2.044172 0.672638 1.639868\n H 1.301090 -1.892810 -2.097249\n H 2.995587 -2.177229 -2.758869\n H 4.874725 -1.182400 -1.815850\n H 4.708023 -1.408248 -0.068981\n H 4.389186 0.830976 0.058626"
  },
  {
    "path": "test/qm7/6364.xyz",
    "content": "13\ncharge = 0\n N 2.864176 -0.121975 1.172892\n C 2.229985 0.169674 0.010838\n N 0.972405 0.276597 -0.185000\n C 3.135816 0.386314 -1.163999\n C 2.623279 0.682083 -2.361005\n C 4.603803 0.293563 -1.092922\n O 5.272054 0.039666 -0.117427\n H 2.330362 -0.283170 2.006753\n H 3.871997 -0.179379 1.191290\n H 0.445018 0.112084 0.669506\n H 1.550863 0.766572 -2.487246\n H 3.272085 0.840201 -3.216098\n H 5.098549 0.485870 -2.066482"
  },
  {
    "path": "test/qm7/6365.xyz",
    "content": "13\ncharge = 0\n N 0.999489 -0.092838 0.126793\n C 2.370453 -0.055305 0.009480\n N 3.055883 0.050636 -1.059822\n C 3.060324 -0.203222 1.266122\n C 3.620809 -0.309219 2.325519\n C 4.382200 -0.459106 3.558858\n O 5.601902 0.246457 3.551185\n H 0.460258 0.226851 -0.660203\n H 0.604083 0.097249 1.031493\n H 2.451832 0.156890 -1.874293\n H 4.538582 -1.531734 3.743440\n H 3.806536 -0.069977 4.402705\n H 6.055629 0.051206 2.726223"
  },
  {
    "path": "test/qm7/6366.xyz",
    "content": "11\ncharge = 0\n N 1.117535 0.175310 0.031795\n C 2.433158 -0.146846 -0.178665\n N 3.055226 -0.252557 -1.285991\n C 3.156709 -0.432659 1.036662\n C 3.728132 -0.647268 2.075540\n C 4.472929 -0.931401 3.276153\n O 4.067106 -0.703529 4.386373\n H 0.595379 0.570990 -0.730926\n H 0.829072 0.436193 0.958490\n H 2.451658 -0.020609 -2.074575\n H 5.466696 -1.383724 3.101555"
  },
  {
    "path": "test/qm7/6367.xyz",
    "content": "15\ncharge = 0\n N 1.364504 1.352859 -0.439507\n C 1.982683 0.134580 -0.511755\n N 1.699893 -0.828400 -1.298642\n C 3.096734 -0.067776 0.487235\n C 4.448080 0.435186 -0.004436\n C 4.665820 1.913496 0.050411\n O 3.861367 2.727229 0.425323\n H 0.752415 1.616528 -1.193008\n H 1.873533 2.101586 0.006634\n H 0.951799 -0.576179 -1.944150\n H 3.165160 -1.140670 0.661083\n H 2.847332 0.419267 1.433827\n H 4.641226 0.108535 -1.034632\n H 5.264077 -0.008429 0.582285\n H 5.673588 2.245177 -0.278359"
  },
  {
    "path": "test/qm7/6368.xyz",
    "content": "11\ncharge = 0\n N 0.915345 -0.032115 -0.171520\n C 2.169714 -0.038278 0.025656\n N 2.812155 -0.625110 1.111445\n C 4.161141 -0.659103 1.369827\n O 4.622416 -1.194841 2.342529\n C 3.024540 0.606331 -0.934532\n C 3.719910 1.149217 -1.746931\n H 0.411885 -0.516605 0.570927\n H 2.231720 -1.084411 1.799926\n H 4.761519 -0.150320 0.600895\n H 4.326543 1.634435 -2.475922"
  },
  {
    "path": "test/qm7/6369.xyz",
    "content": "11\ncharge = 0\n N 1.002745 0.034429 0.265310\n C 2.259180 -0.100095 0.272287\n N 3.045570 0.791425 -0.429512\n C 4.414980 0.719923 -0.476361\n O 5.067316 -0.126140 0.088351\n C 5.016260 1.769324 -1.280026\n C 5.539874 2.625258 -1.937998\n H 0.563748 -0.691850 0.822582\n H 2.842294 -0.865915 0.784646\n H 2.568493 1.528048 -0.928376\n H 6.016142 3.379783 -2.520411"
  },
  {
    "path": "test/qm7/6370.xyz",
    "content": "13\ncharge = 0\n N 1.144804 -0.051231 0.300456\n C 2.466450 -0.323843 0.320035\n N 3.100672 -1.248080 0.932053\n C 3.262809 0.649966 -0.532612\n O 2.676141 1.533687 -1.120676\n C 4.722148 0.450965 -0.588599\n C 5.482563 1.264327 -1.314310\n H 0.482144 -0.601457 0.812452\n H 0.839136 0.732868 -0.251686\n H 2.477706 -1.845386 1.474118\n H 5.121134 -0.376347 -0.016842\n H 5.036098 2.081441 -1.871575\n H 6.557084 1.136879 -1.370015"
  },
  {
    "path": "test/qm7/6371.xyz",
    "content": "11\ncharge = 0\n N 1.582907 -0.024790 -1.052273\n C 1.993464 -0.105212 0.234194\n N 2.245427 -1.119555 0.961653\n C 2.181521 1.263076 0.854020\n O 1.909267 2.265625 0.233730\n C 2.687145 1.306285 2.202243\n C 3.108778 1.420897 3.320605\n H 1.282097 -0.841430 -1.550387\n H 1.342861 0.887104 -1.405397\n H 2.086144 -1.996750 0.467585\n H 3.483110 1.507151 4.314108"
  },
  {
    "path": "test/qm7/6372.xyz",
    "content": "15\ncharge = 0\n N 2.810095 -1.132524 -1.346883\n C 2.921892 0.057240 -0.698979\n N 2.786950 1.234761 -1.163967\n C 3.332396 -0.083223 0.764427\n O 2.780876 -1.238195 1.364629\n C 4.826080 -0.125797 0.863970\n C 5.513024 -1.060098 1.501665\n H 2.427773 -1.166835 -2.274358\n H 2.779092 -1.968426 -0.788008\n H 2.571276 1.228809 -2.160100\n H 2.977584 0.829998 1.256774\n H 1.857040 -1.061749 1.557678\n H 5.325515 0.694155 0.356686\n H 5.013647 -1.876403 2.009267\n H 6.595470 -1.028422 1.535209"
  },
  {
    "path": "test/qm7/6373.xyz",
    "content": "13\ncharge = 0\n N 2.087392 0.355185 -1.024663\n C 2.293766 -0.230740 0.183661\n N 1.802944 -1.305806 0.647260\n C 3.174143 0.560963 1.157633\n O 3.401922 -0.184089 2.308327\n C 4.420575 0.982748 0.513201\n C 5.420545 1.359060 -0.033794\n H 1.635110 -0.181897 -1.744658\n H 2.783083 1.011968 -1.341281\n H 1.208113 -1.807821 -0.004682\n H 2.608587 1.475817 1.402344\n H 2.848099 -0.981172 2.181431\n H 6.323422 1.682097 -0.496390"
  },
  {
    "path": "test/qm7/6374.xyz",
    "content": "15\ncharge = 0\n N 1.696813 -1.485319 -1.110177\n C 1.418732 -0.321047 -0.472658\n N 0.315993 0.312039 -0.417101\n C 2.581145 0.300200 0.268556\n O 3.741839 -0.490039 0.132778\n C 4.854818 -0.045044 0.749480\n C 4.997595 1.056733 1.477321\n H 0.984551 -1.966498 -1.626638\n H 2.622444 -1.870609 -1.066125\n H -0.422151 -0.159468 -0.935517\n H 2.307460 0.399911 1.323922\n H 2.752815 1.304332 -0.132546\n H 5.677686 -0.730005 0.575784\n H 4.196670 1.757573 1.667590\n H 5.966509 1.270142 1.906152"
  },
  {
    "path": "test/qm7/6375.xyz",
    "content": "15\ncharge = 0\n N 0.278725 0.174608 -3.537753\n C 1.487381 0.351739 -3.205338\n N 2.077544 1.588425 -3.322339\n O 3.088452 1.809019 -2.382610\n C 4.235724 2.288564 -3.021788\n C 4.368328 3.757401 -3.250531\n C 5.145914 3.075339 -2.155718\n H 0.032772 -0.808234 -3.486617\n H 2.190708 -0.410063 -2.855846\n H 1.416875 2.357979 -3.329614\n H 4.649383 1.604140 -3.756020\n H 3.538208 4.381294 -2.943149\n H 4.891505 4.093904 -4.136597\n H 4.816000 3.247412 -1.139029\n H 6.212490 2.934663 -2.273652"
  },
  {
    "path": "test/qm7/6376.xyz",
    "content": "15\ncharge = 0\n N 1.261172 -1.667825 -1.755598\n C 2.498473 -2.056054 -1.298574\n N 2.852714 -3.164782 -0.797945\n O 3.373355 -1.049819 -1.493312\n C 4.715844 -1.330098 -1.195023\n C 5.607404 -1.756048 -2.305640\n C 5.694296 -0.359760 -1.743914\n H 0.473934 -2.160212 -1.372123\n H 1.130132 -0.675012 -1.858669\n H 2.070670 -3.805954 -0.724851\n H 4.859974 -1.758296 -0.211689\n H 5.150913 -1.865758 -3.281085\n H 6.392923 -2.466934 -2.083746\n H 5.298504 0.442379 -2.354114\n H 6.544594 -0.090128 -1.130518"
  },
  {
    "path": "test/qm7/6377.xyz",
    "content": "13\ncharge = 0\n N 1.414470 -0.522115 -0.239552\n C 2.572074 -0.030819 -0.371085\n N 2.770552 1.114377 -1.113638\n O 3.846983 1.880899 -0.669786\n C 4.743704 2.087578 -1.756633\n C 5.865126 2.880187 -1.289819\n C 6.801614 3.534191 -0.925949\n H 1.452557 -1.409230 0.251115\n H 3.510053 -0.442340 0.013715\n H 1.938696 1.689527 -1.196305\n H 4.228452 2.607688 -2.573236\n H 5.092386 1.122493 -2.141714\n H 7.631231 4.115665 -0.598893"
  },
  {
    "path": "test/qm7/6378.xyz",
    "content": "15\ncharge = 0\n N 2.531149 -2.021771 -3.680805\n C 3.116360 -1.333878 -2.644160\n N 2.577036 -0.561858 -1.794304\n O 4.441104 -1.551215 -2.657657\n C 5.201144 -0.827057 -1.690213\n C 6.641770 -1.077490 -1.959658\n C 7.504833 -1.479834 -1.039201\n H 1.550819 -2.218357 -3.583549\n H 3.078669 -2.774912 -4.063440\n H 1.575119 -0.493717 -1.933116\n H 4.916107 -1.142629 -0.683510\n H 4.956290 0.236170 -1.780717\n H 6.977546 -0.879339 -2.974796\n H 7.189014 -1.689118 -0.021836\n H 8.557234 -1.607096 -1.264128"
  },
  {
    "path": "test/qm7/6379.xyz",
    "content": "13\ncharge = 0\n N 1.166805 -0.258949 -0.206779\n C 2.528779 -0.362041 -0.078892\n N 3.252128 -1.400100 0.005541\n O 3.070666 0.869078 -0.098895\n C 4.494153 0.898555 -0.063417\n C 4.932708 2.281075 -0.093725\n C 5.334783 3.410484 -0.116305\n H 0.626277 -1.042921 0.112258\n H 0.774002 0.645551 -0.005665\n H 2.697811 -2.248478 -0.005156\n H 4.894614 0.342685 -0.915918\n H 4.851228 0.395705 0.839664\n H 5.686155 4.414947 -0.138321"
  },
  {
    "path": "test/qm7/6380.xyz",
    "content": "14\ncharge = 0\n N 1.077286 0.589018 0.232624\n C 2.377221 0.198929 0.105324\n O 3.038360 -0.149271 1.062595\n C 2.977740 0.292070 -1.252123\n C 2.206219 0.453655 -2.540389\n C 2.958946 1.605339 -2.005084\n O 4.085834 1.995288 -2.709436\n H 0.658725 0.463163 1.138557\n H 0.465593 0.638571 -0.560888\n H 3.908281 -0.256068 -1.323119\n H 1.123097 0.480823 -2.526518\n H 2.630355 -0.040301 -3.405229\n H 2.387779 2.410737 -1.547488\n H 4.731865 2.337746 -2.084837"
  },
  {
    "path": "test/qm7/6381.xyz",
    "content": "16\ncharge = 0\n N 2.867109 0.672791 -1.061978\n C 2.164965 0.211451 0.003467\n O 0.965486 0.028201 -0.045033\n C 2.965665 -0.060531 1.252261\n C 2.437615 0.564604 2.563710\n C 2.766737 -0.752383 3.287061\n C 2.769905 -1.444130 1.913200\n H 2.373473 0.867621 -1.916049\n H 3.857261 0.823706 -1.021297\n H 4.027331 0.160956 1.110653\n H 1.359936 0.716955 2.482805\n H 2.911404 1.484282 2.910003\n H 2.060314 -1.111890 4.036327\n H 3.765048 -0.730795 3.730339\n H 1.781171 -1.829493 1.658155\n H 3.522281 -2.208646 1.714087"
  },
  {
    "path": "test/qm7/6382.xyz",
    "content": "15\ncharge = 0\n N 2.368198 1.199594 0.366272\n C 2.605687 -0.108850 0.111673\n O 2.380522 -0.986698 0.919674\n C 3.189108 -0.399648 -1.262226\n C 4.723125 -0.207131 -1.330148\n C 4.803601 -1.738028 -1.222220\n N 3.363444 -1.822454 -1.533667\n H 1.983832 1.459435 1.257883\n H 2.521026 1.909631 -0.325961\n H 2.603038 0.137705 -2.018418\n H 5.181235 0.376805 -0.532263\n H 5.051020 0.175701 -2.296164\n H 5.057471 -2.073780 -0.211427\n H 5.448397 -2.249515 -1.940886\n H 2.836796 -2.394567 -0.881511"
  },
  {
    "path": "test/qm7/6383.xyz",
    "content": "14\ncharge = 0\n N 2.418966 0.032827 -0.759486\n C 2.414262 1.042174 0.131504\n O 1.852182 2.106725 -0.022695\n C 3.178835 0.752483 1.406934\n C 2.321431 0.509957 2.656339\n C 3.001065 -0.860985 2.679537\n O 3.740757 -0.567885 1.478908\n H 1.958434 0.152945 -1.644183\n H 2.930094 -0.807197 -0.547971\n H 3.944570 1.527263 1.515884\n H 1.248733 0.503477 2.470928\n H 2.538762 1.161396 3.499921\n H 2.346083 -1.727004 2.548944\n H 3.672327 -1.040376 3.523858"
  },
  {
    "path": "test/qm7/6384.xyz",
    "content": "15\ncharge = 0\n N 2.096975 1.271746 -0.413692\n C 2.577599 0.162588 0.199444\n O 2.465955 -0.016421 1.395516\n C 3.258369 -0.836913 -0.699349\n C 4.640036 -1.345205 -0.240876\n N 4.228801 -2.715738 -0.583278\n C 2.815807 -2.306755 -0.553453\n H 1.633600 1.967561 0.144920\n H 2.189720 1.416653 -1.401364\n H 3.270262 -0.519991 -1.743714\n H 4.772275 -1.166459 0.831907\n H 5.510404 -0.976514 -0.789560\n H 4.485139 -3.422286 0.094199\n H 2.320347 -2.458884 0.411785\n H 2.201011 -2.720902 -1.356595"
  },
  {
    "path": "test/qm7/6385.xyz",
    "content": "14\ncharge = 0\n N 1.394849 -0.634105 -0.560075\n C 2.173034 0.210940 0.159612\n O 2.236812 0.165375 1.370154\n C 2.958979 1.216847 -0.643662\n C 2.893964 2.673038 -0.155519\n O 4.319863 2.764440 -0.072688\n C 4.447595 1.354970 -0.286033\n H 0.851885 -1.322693 -0.067870\n H 1.344412 -0.593770 -1.560501\n H 2.787478 1.120963 -1.716713\n H 2.422643 2.771395 0.827162\n H 2.473418 3.400857 -0.854415\n H 4.714387 0.827100 0.634646\n H 5.161302 1.120543 -1.080198"
  },
  {
    "path": "test/qm7/6386.xyz",
    "content": "16\ncharge = 0\n N 2.936313 -1.629138 0.195685\n C 2.369097 -0.406731 0.061950\n O 1.205460 -0.255706 -0.246179\n C 3.276331 0.779494 0.343287\n C 4.758540 0.536443 0.286259\n C 5.686107 1.424246 1.053175\n C 5.493045 0.004149 1.488058\n H 2.359354 -2.440973 0.061990\n H 3.890792 -1.731685 0.488707\n H 2.997761 1.148863 1.337135\n H 2.977706 1.559697 -0.361059\n H 5.127166 0.199713 -0.678240\n H 5.243363 2.202274 1.663582\n H 6.630792 1.694766 0.599012\n H 4.919754 -0.170610 2.391633\n H 6.310329 -0.690382 1.334094"
  },
  {
    "path": "test/qm7/6388.xyz",
    "content": "14\ncharge = 0\n N 2.391136 -1.579422 0.264394\n C 2.443687 -0.443070 -0.467379\n O 1.775239 -0.261884 -1.462780\n C 3.391920 0.616579 0.075983\n C 4.750502 0.096129 0.442252\n C 5.467275 0.566446 1.622548\n O 4.830929 -0.702530 1.622295\n H 1.782322 -2.317933 -0.042225\n H 2.979414 -1.710182 1.069932\n H 2.926796 1.069054 0.957907\n H 3.476966 1.386827 -0.691778\n H 5.341908 -0.297638 -0.382960\n H 5.004573 1.317240 2.258537\n H 6.553221 0.535085 1.644195"
  },
  {
    "path": "test/qm7/6389.xyz",
    "content": "14\ncharge = 0\n N 1.186162 0.323862 -0.447982\n C 2.448803 0.203294 0.041878\n O 3.114466 1.171212 0.355291\n C 2.935123 -1.191976 0.156770\n C 4.160364 -1.447101 0.623939\n C 4.722156 -2.768430 0.772592\n C 5.949729 -2.993721 1.242287\n H 0.800052 1.245799 -0.549792\n H 0.633975 -0.471495 -0.707976\n H 2.278236 -2.003790 -0.145358\n H 4.771706 -0.593968 0.910438\n H 4.096024 -3.608650 0.481015\n H 6.595479 -2.174290 1.540428\n H 6.344826 -3.997244 1.342760"
  },
  {
    "path": "test/qm7/6390.xyz",
    "content": "12\ncharge = 0\n N 1.125649 0.959017 -0.211150\n C 2.388170 0.463948 -0.151554\n O 2.917069 -0.090811 -1.094099\n C 3.063133 0.656939 1.157191\n C 4.309114 0.208563 1.327683\n C 5.049308 0.334343 2.522992\n C 5.708783 0.424113 3.525789\n H 0.614038 0.860600 -1.070386\n H 0.692095 1.416812 0.568489\n H 2.538374 1.160209 1.962793\n H 4.783138 -0.287871 0.483324\n H 6.287229 0.506437 4.415618"
  },
  {
    "path": "test/qm7/6391.xyz",
    "content": "14\ncharge = 0\n N 2.903896 -0.779056 0.563358\n C 2.261199 0.197503 -0.129970\n O 1.084269 0.441144 0.034412\n C 3.123220 0.953315 -1.106064\n C 2.507546 1.744273 -1.983082\n C 4.584240 0.807285 -1.047631\n C 5.369501 0.616679 -2.103216\n H 2.342599 -1.370412 1.152039\n H 3.811763 -1.102831 0.280934\n H 1.425985 1.808614 -1.978329\n H 3.067189 2.344021 -2.690499\n H 5.036713 0.865901 -0.058791\n H 4.957498 0.516799 -3.101886\n H 6.446293 0.551175 -2.000076"
  },
  {
    "path": "test/qm7/6392.xyz",
    "content": "12\ncharge = 0\n N 1.167471 0.238926 0.191578\n C 2.424092 -0.118808 -0.181179\n O 2.949006 0.265948 -1.199725\n C 3.113614 -1.082828 0.754373\n C 2.446398 -2.070676 1.359036\n C 4.519319 -0.924653 0.885973\n C 5.705004 -0.771356 1.005100\n H 0.699666 0.922500 -0.379256\n H 0.855125 0.109394 1.136367\n H 1.380638 -2.198047 1.212645\n H 2.960621 -2.792562 1.980943\n H 6.756405 -0.636570 1.100975"
  },
  {
    "path": "test/qm7/6393.xyz",
    "content": "12\ncharge = 0\n N 1.059105 -0.154404 0.130366\n C 2.396268 0.068876 0.098110\n O 2.983617 0.741287 0.918348\n C 3.076457 -0.571890 -1.013694\n C 3.699757 -1.077658 -1.914702\n C 4.416645 -1.677891 -2.977572\n C 5.733571 -1.549868 -3.141120\n H 0.523348 0.260191 0.872940\n H 0.604265 -0.715121 -0.565981\n H 3.837128 -2.268794 -3.681916\n H 6.333253 -0.966731 -2.452699\n H 6.237697 -2.029288 -3.971171"
  },
  {
    "path": "test/qm7/6394.xyz",
    "content": "10\ncharge = 0\n N 1.007819 0.085798 -0.057283\n C 2.359118 0.028487 -0.002788\n O 2.979641 -0.723028 0.716067\n C 3.028622 0.962058 -0.895357\n C 3.645029 1.713404 -1.613719\n C 4.336252 2.561125 -2.423789\n C 4.946372 3.312489 -3.141783\n H 0.478931 -0.532167 0.533829\n H 0.533305 0.724888 -0.668334\n H 5.489211 3.974655 -3.774544"
  },
  {
    "path": "test/qm7/6395.xyz",
    "content": "16\ncharge = 0\n N 0.724905 0.282917 -0.069390\n C 1.957377 0.342418 0.494173\n O 2.210376 1.088395 1.416173\n C 2.980619 -0.610740 -0.092171\n C 4.395710 -0.049640 -0.024183\n C 5.423691 -1.062437 -0.400003\n C 6.280406 -0.947136 -1.405136\n H -0.006863 0.853502 0.317403\n H 0.514748 -0.336829 -0.828959\n H 2.721090 -0.880323 -1.120266\n H 2.920595 -1.534604 0.496136\n H 4.563144 0.300649 0.999305\n H 4.479528 0.827144 -0.672729\n H 5.452479 -1.961835 0.214660\n H 6.288354 -0.068448 -2.043234\n H 7.009239 -1.719242 -1.622679"
  },
  {
    "path": "test/qm7/6396.xyz",
    "content": "14\ncharge = 0\n N 1.251928 -0.453499 0.029751\n C 2.603912 -0.367858 0.094515\n O 3.289426 -1.258878 0.548491\n C 3.182810 0.926992 -0.441795\n C 4.703997 0.941473 -0.363089\n C 5.268114 2.180334 -0.870591\n C 5.718199 3.210097 -1.293347\n H 0.807203 -1.287439 0.371514\n H 0.686720 0.283494 -0.348801\n H 2.767162 1.765520 0.125832\n H 2.855952 1.065381 -1.477141\n H 5.106684 0.093003 -0.922707\n H 5.016987 0.786664 0.672840\n H 6.127306 4.119107 -1.665761"
  },
  {
    "path": "test/qm7/6397.xyz",
    "content": "11\ncharge = 0\n N 1.304263 -0.818853 0.344949\n C 2.562405 -0.334758 0.220721\n O 3.097373 0.350334 1.066484\n C 3.245149 -0.711452 -1.050726\n C 4.486914 -0.284327 -1.270018\n C 5.213175 -0.592956 -2.448753\n N 5.817012 -0.834224 -3.399993\n H 0.787724 -0.601087 1.179646\n H 0.873513 -1.384537 -0.362627\n H 2.729348 -1.325664 -1.781475\n H 4.973725 0.329136 -0.516799"
  },
  {
    "path": "test/qm7/6398.xyz",
    "content": "11\ncharge = 0\n N 1.330337 -0.856108 0.259799\n C 2.443994 -0.123345 0.009766\n O 2.866383 0.734586 0.747241\n C 3.114684 -0.411100 -1.309267\n C 2.449128 -0.722618 -2.422146\n C 4.532184 -0.235556 -1.335092\n N 5.677058 -0.125428 -1.371089\n H 0.888394 -0.718313 1.153379\n H 1.155872 -1.715944 -0.227750\n H 1.370181 -0.819139 -2.416004\n H 2.962984 -0.854824 -3.365937"
  },
  {
    "path": "test/qm7/6399.xyz",
    "content": "9\ncharge = 0\n N 0.956450 -0.025862 0.068747\n C 2.303845 0.028174 0.012670\n O 2.940813 0.737820 -0.730011\n C 2.976143 -0.868874 0.950286\n C 3.597880 -1.582501 1.696275\n C 4.295928 -2.394838 2.545820\n N 4.878225 -3.083968 3.266513\n H 0.428271 0.565764 -0.550226\n H 0.477744 -0.635805 0.706526"
  },
  {
    "path": "test/qm7/6400.xyz",
    "content": "13\ncharge = 0\n N 1.084832 0.102266 0.138878\n C 2.421733 0.286322 0.245176\n O 2.909875 1.232236 0.824884\n C 3.265422 -0.785537 -0.420606\n C 4.749707 -0.488953 -0.252154\n C 5.576680 -1.504776 -0.881837\n N 6.214387 -2.317954 -1.385720\n H 0.472528 0.779310 0.559762\n H 0.688010 -0.682893 -0.343247\n H 3.005803 -0.842850 -1.481856\n H 3.019519 -1.759554 0.012725\n H 5.004819 -0.426043 0.807988\n H 4.991695 0.486026 -0.680913"
  },
  {
    "path": "test/qm7/6401.xyz",
    "content": "16\ncharge = 0\n N 1.576580 0.123719 -1.440437\n C 1.934354 0.562700 -0.206483\n O 1.422334 1.527510 0.323549\n C 3.028848 -0.246716 0.460054\n C 4.425217 0.299699 0.158244\n C 4.754767 0.370856 -1.323152\n O 4.472253 -0.832429 -2.021791\n H 0.941332 0.694706 -1.972089\n H 2.160602 -0.538527 -1.925701\n H 2.966808 -1.290164 0.142712\n H 2.846929 -0.205373 1.534355\n H 5.162128 -0.329900 0.670578\n H 4.528192 1.304608 0.579687\n H 5.803819 0.660494 -1.459878\n H 4.143992 1.134313 -1.809406\n H 5.044644 -1.526294 -1.684032"
  },
  {
    "path": "test/qm7/6402.xyz",
    "content": "14\ncharge = 0\n N 1.081587 -0.438727 0.107843\n C 2.427397 -0.250887 0.150519\n O 3.063070 -0.364230 1.179975\n C 3.041584 0.087000 -1.158900\n C 4.341265 0.344377 -1.241342\n C 5.076561 0.688872 -2.488321\n O 4.315782 0.626988 -3.667496\n H 0.599648 -0.611898 0.972550\n H 0.546671 -0.255445 -0.720461\n H 2.410293 0.140345 -2.041131\n H 4.924562 0.297041 -0.323590\n H 5.974850 0.055990 -2.555305\n H 5.443173 1.719003 -2.412447\n H 4.045556 -0.285538 -3.802483"
  },
  {
    "path": "test/qm7/6403.xyz",
    "content": "12\ncharge = 0\n N 1.124888 -0.068609 -0.096353\n C 2.471014 -0.067048 0.063113\n O 3.080280 -1.000706 0.541786\n C 3.139081 1.181921 -0.399771\n C 4.457630 1.327040 -0.305443\n C 5.136539 2.558923 -0.759659\n O 4.569398 3.507475 -1.239705\n H 0.607894 -0.880099 0.194904\n H 0.632606 0.710058 -0.493264\n H 2.546050 1.989418 -0.821412\n H 5.055041 0.523585 0.114954\n H 6.237290 2.567951 -0.632250"
  },
  {
    "path": "test/qm7/6404.xyz",
    "content": "14\ncharge = 0\n N 0.984410 -0.213549 -0.490683\n C 2.226845 -0.022521 0.019228\n O 2.739011 1.077751 0.095030\n C 2.938489 -1.248363 0.501931\n C 2.298751 -2.285174 1.032489\n C 4.436425 -1.167325 0.408692\n O 5.111246 -2.231037 1.030093\n H 0.508865 0.587946 -0.868353\n H 0.659311 -1.131083 -0.732544\n H 1.221134 -2.298423 1.145913\n H 2.851375 -3.145201 1.392403\n H 4.748072 -0.190239 0.795327\n H 4.732795 -1.186524 -0.645155\n H 5.029064 -2.124857 1.981529"
  },
  {
    "path": "test/qm7/6405.xyz",
    "content": "12\ncharge = 0\n N 2.795121 0.553999 0.787892\n C 2.209953 0.178846 -0.362332\n O 1.009266 0.073855 -0.513914\n C 3.160679 -0.112329 -1.499289\n C 2.649027 -0.488204 -2.672415\n C 4.626050 -0.009047 -1.400462\n O 5.257952 0.314925 -0.422376\n H 2.204612 0.759590 1.574887\n H 3.801734 0.621438 0.846134\n H 1.575446 -0.577715 -2.790662\n H 3.291412 -0.708407 -3.518673\n H 5.152759 -0.263651 -2.342491"
  },
  {
    "path": "test/qm7/6406.xyz",
    "content": "12\ncharge = 0\n N 1.041597 0.008972 0.165403\n C 2.375897 0.089305 -0.054125\n O 2.982948 -0.652545 -0.795321\n C 3.038339 1.151352 0.686781\n C 3.635674 2.019176 1.269460\n C 4.421602 3.025926 1.970138\n O 5.655265 3.306018 1.352862\n H 0.518723 -0.694158 -0.327384\n H 0.567898 0.660206 0.763678\n H 4.554042 2.697485 3.011284\n H 3.870154 3.969335 2.000926\n H 6.095062 2.472438 1.162587"
  },
  {
    "path": "test/qm7/6407.xyz",
    "content": "10\ncharge = 0\n N 0.972000 -0.105766 0.203142\n C 2.255890 0.214327 -0.069387\n O 2.804340 1.231043 0.289643\n C 2.965175 -0.782817 -0.863581\n C 3.607531 -1.580650 -1.499733\n C 4.379640 -2.493465 -2.307720\n O 4.763194 -3.565960 -1.922671\n H 0.432234 0.528251 0.767390\n H 0.580931 -0.989620 -0.068241\n H 4.596275 -2.125854 -3.328151"
  },
  {
    "path": "test/qm7/6408.xyz",
    "content": "14\ncharge = 0\n N 2.103649 -1.569443 0.378227\n C 2.428724 -0.270876 0.573893\n O 2.096521 0.356861 1.558792\n C 3.248784 0.364689 -0.536944\n C 4.744174 0.132999 -0.365420\n C 5.240054 -1.213669 -0.790824\n O 4.556807 -2.094384 -1.244845\n H 1.648955 -2.057267 1.131188\n H 2.557454 -2.094690 -0.351867\n H 3.042009 1.433346 -0.491595\n H 2.932193 -0.010373 -1.513314\n H 5.062303 0.295082 0.672659\n H 5.322035 0.863590 -0.947413\n H 6.334029 -1.363865 -0.675745"
  },
  {
    "path": "test/qm7/6409.xyz",
    "content": "15\ncharge = 0\n N 3.098851 0.923299 0.788437\n C 2.359355 0.095643 0.023762\n O 1.193872 0.282014 -0.257225\n C 3.093803 -1.147197 -0.453686\n N 4.531744 -1.045110 -0.332643\n C 5.301360 -2.040009 -1.049331\n C 5.246674 -0.642809 -1.530602\n H 2.669873 1.743667 1.178043\n H 4.053250 0.680937 0.995092\n H 2.752456 -1.349920 -1.478560\n H 2.744753 -1.975335 0.172051\n H 4.751677 -2.783176 -1.620939\n H 6.184893 -2.410586 -0.541748\n H 4.657241 -0.443966 -2.421719\n H 6.090607 0.020536 -1.378524"
  },
  {
    "path": "test/qm7/6410.xyz",
    "content": "12\ncharge = 0\n N 3.369377 -1.969671 -0.546733\n C 3.924412 -0.760136 -0.709327\n O 3.905191 -0.097482 -1.725253\n C 4.625324 -0.259815 0.570151\n O 4.622482 -0.950022 1.564544\n C 5.259222 1.064544 0.468031\n C 5.890880 1.593538 1.511324\n H 2.882356 -2.405906 -1.308913\n H 3.452801 -2.422803 0.347935\n H 5.179521 1.566849 -0.487853\n H 5.945345 1.052666 2.450748\n H 6.363791 2.566737 1.456356"
  },
  {
    "path": "test/qm7/6411.xyz",
    "content": "10\ncharge = 0\n N 1.211134 0.509253 0.060107\n C 2.142174 -0.441266 0.231024\n O 2.569298 -0.853586 1.284024\n C 2.648277 -0.993242 -1.116194\n O 2.217910 -0.576477 -2.164496\n C 3.651118 -2.020605 -1.025611\n C 4.488805 -2.879463 -0.973243\n H 0.798945 0.953112 0.861245\n H 0.938874 0.767232 -0.873536\n H 5.232074 -3.641359 -0.922698"
  },
  {
    "path": "test/qm7/6412.xyz",
    "content": "14\ncharge = 0\n N 1.140807 -0.438582 0.054259\n C 2.403551 -0.169346 -0.327210\n O 2.976207 -0.712345 -1.247809\n C 3.091227 0.934804 0.492323\n O 2.317091 1.385393 1.579407\n C 4.475947 0.505936 0.863897\n C 5.066289 0.793204 2.015048\n H 0.598326 -1.086405 -0.489579\n H 0.707444 0.129336 0.761126\n H 3.163978 1.781346 -0.204179\n H 2.566210 0.859046 2.346974\n H 4.978004 -0.086133 0.105908\n H 4.593411 1.409575 2.773291\n H 6.065608 0.436391 2.231753"
  },
  {
    "path": "test/qm7/6413.xyz",
    "content": "12\ncharge = 0\n N 1.479585 -0.402335 -0.107948\n C 2.499656 0.268033 -0.668778\n O 2.844369 0.185596 -1.824299\n C 3.252940 1.196050 0.304061\n O 2.487379 1.396349 1.479819\n C 4.568258 0.645507 0.599074\n C 5.647341 0.209470 0.889776\n H 0.915653 -0.998952 -0.687033\n H 1.222156 -0.211391 0.844619\n H 3.377244 2.140498 -0.240594\n H 3.090514 1.587335 2.203026\n H 6.606405 -0.184748 1.131367"
  },
  {
    "path": "test/qm7/6414.xyz",
    "content": "14\ncharge = 0\n N 0.101306 0.734618 0.271393\n C 0.759645 -0.048130 -0.603987\n O 0.287419 -0.475410 -1.635312\n C 2.187968 -0.394593 -0.234433\n O 2.557942 0.190060 0.992832\n C 3.813453 -0.048526 1.428410\n C 4.754724 -0.774505 0.836986\n H -0.848818 0.990910 0.069024\n H 0.551063 1.055741 1.109684\n H 2.837418 -0.045547 -1.045014\n H 2.265686 -1.486517 -0.186187\n H 3.980772 0.450236 2.376662\n H 4.616218 -1.282405 -0.107417\n H 5.716314 -0.867135 1.321759"
  },
  {
    "path": "test/qm7/6415.xyz",
    "content": "15\ncharge = 0\n N 1.161321 0.110420 0.100570\n C 2.525981 0.013776 0.085690\n O 3.113661 -1.048564 -0.014370\n N 3.180435 1.196922 0.191105\n C 2.780399 2.584734 0.320169\n C 4.279724 2.957911 0.347338\n C 4.605514 1.451504 0.208130\n H 0.642210 -0.743334 0.024559\n H 0.672067 0.980645 0.182434\n H 2.228059 2.813786 1.239364\n H 2.219649 2.976605 -0.536831\n H 4.614766 3.411363 1.278299\n H 4.606490 3.572777 -0.489160\n H 5.126518 0.998994 1.056264\n H 5.118817 1.160691 -0.712453"
  },
  {
    "path": "test/qm7/6416.xyz",
    "content": "15\ncharge = 0\n N 2.186348 -0.523972 -2.254767\n C 2.073216 -0.207436 -0.927874\n O 1.009850 0.038689 -0.394423\n N 3.257241 -0.203046 -0.226942\n C 4.477108 -0.758232 -0.698648\n C 5.343724 0.063892 -1.615811\n C 5.748231 -0.160780 -0.192986\n H 1.368904 -0.326072 -2.804077\n H 3.080642 -0.453644 -2.708080\n H 3.110964 -0.161003 0.768738\n H 4.482238 -1.833133 -0.870315\n H 4.983090 1.051788 -1.874347\n H 5.893091 -0.449447 -2.395400\n H 5.659884 0.678689 0.485081\n H 6.573788 -0.829591 0.012363"
  },
  {
    "path": "test/qm7/6417.xyz",
    "content": "15\ncharge = 0\n N 2.605496 2.912489 4.100938\n C 3.100635 2.026422 3.165669\n O 2.378414 1.313786 2.498897\n N 4.464855 2.041717 3.048693\n C 5.128303 1.304123 1.997967\n C 6.408130 0.705313 2.479745\n C 7.590528 0.922839 1.922076\n H 1.637404 2.748205 4.321161\n H 3.183786 3.142671 4.891864\n H 4.964298 2.820566 3.443994\n H 5.315002 1.933889 1.119187\n H 4.425674 0.525018 1.690965\n H 6.326413 0.052362 3.346121\n H 7.696280 1.575424 1.060466\n H 8.491800 0.450676 2.295055"
  },
  {
    "path": "test/qm7/6418.xyz",
    "content": "13\ncharge = 0\n N 1.247209 -0.157063 -0.374259\n C 2.611188 -0.032323 -0.223677\n O 3.222031 0.965301 -0.548056\n N 3.216945 -1.124749 0.339130\n C 4.610921 -1.030389 0.713562\n C 5.181017 -2.346220 0.954864\n C 5.647986 -3.428770 1.176359\n H 0.848927 0.557576 -0.960268\n H 0.866007 -1.078212 -0.512412\n H 2.652163 -1.770699 0.864571\n H 4.752612 -0.404722 1.604728\n H 5.140416 -0.528275 -0.099310\n H 6.070179 -4.387436 1.365348"
  },
  {
    "path": "test/qm7/6419.xyz",
    "content": "14\ncharge = 0\n N 1.186634 0.534598 0.941695\n C 2.460128 0.825958 1.306827\n O 2.806764 1.815984 1.897014\n O 3.287681 -0.172053 0.920646\n C 4.628028 -0.021907 1.317712\n C 5.079482 -0.725384 2.548060\n C 5.464479 -1.238874 1.184344\n H 0.511316 1.271847 1.019805\n H 1.012182 -0.223269 0.307740\n H 5.040682 0.951475 1.086539\n H 4.330495 -1.287491 3.091215\n H 5.828374 -0.244003 3.163710\n H 4.968495 -2.136846 0.838262\n H 6.485950 -1.121526 0.845930"
  },
  {
    "path": "test/qm7/6420.xyz",
    "content": "14\ncharge = 0\n N 1.577256 2.281538 1.213115\n C 2.810299 2.161305 0.665443\n O 3.184630 2.728085 -0.331655\n O 3.553039 1.295368 1.383060\n C 4.876221 1.055205 0.887933\n C 5.843782 2.080376 1.370776\n C 6.911194 1.792571 2.100401\n H 0.978915 2.998876 0.849367\n H 1.389031 1.889162 2.116788\n H 4.841678 1.044716 -0.204213\n H 5.143373 0.063748 1.255119\n H 5.638889 3.103427 1.067406\n H 7.128560 0.774055 2.408295\n H 7.612232 2.558790 2.410276"
  },
  {
    "path": "test/qm7/6421.xyz",
    "content": "12\ncharge = 0\n N 1.907867 -1.625544 -0.114371\n C 2.455579 -0.390642 -0.169546\n O 1.902031 0.603057 -0.564114\n O 3.742054 -0.443788 0.254401\n C 4.428798 0.803789 0.292762\n C 4.462321 1.360956 1.635419\n C 4.504777 1.830775 2.738016\n H 0.924361 -1.702388 -0.292968\n H 2.385486 -2.366026 0.364986\n H 3.944496 1.503059 -0.392715\n H 5.443841 0.602761 -0.055651\n H 4.534399 2.249371 3.716281"
  },
  {
    "path": "test/qm7/6422.xyz",
    "content": "13\ncharge = 0\n N 0.978677 0.207765 -0.144905\n N 2.360842 0.125027 -0.121244\n C 3.201806 1.208563 -0.211069\n C 4.482304 0.740305 -0.151477\n C 4.430169 -0.677785 -0.020553\n C 3.102363 -1.011017 -0.006322\n O 2.429342 -2.179787 0.093879\n H 0.606631 -0.189742 0.710546\n H 0.625512 -0.341684 -0.920524\n H 2.791034 2.198913 -0.307847\n H 5.375584 1.342754 -0.196518\n H 5.263294 -1.359678 0.053010\n H 3.069743 -2.891314 0.167316"
  },
  {
    "path": "test/qm7/6424.xyz",
    "content": "13\ncharge = 0\n N 1.106289 0.167305 0.020142\n N 2.461711 0.109006 -0.197041\n C 3.208209 -1.107726 -0.371780\n C 4.601505 -0.610647 -0.569694\n C 4.624822 0.716954 -0.511586\n C 3.253487 1.238543 -0.270065\n O 2.897099 2.385111 -0.160438\n H 0.850756 -0.303841 0.879348\n H 0.591697 -0.228037 -0.757296\n H 2.853104 -1.682673 -1.238901\n H 3.130242 -1.763506 0.507161\n H 5.439343 -1.275371 -0.733389\n H 5.474947 1.375091 -0.615650"
  },
  {
    "path": "test/qm7/6425.xyz",
    "content": "15\ncharge = 0\n N 1.171773 0.263009 0.552318\n N 2.412421 0.206133 -0.078025\n C 3.223893 1.397609 -0.191515\n C 4.464995 0.869082 -0.912450\n C 4.547089 -0.594413 -0.481540\n C 3.129516 -0.950660 -0.092918\n O 2.685161 -2.036653 0.216656\n H 1.106570 -0.578143 1.123347\n H 0.446815 0.178616 -0.154267\n H 3.455184 1.802077 0.802472\n H 2.701470 2.172770 -0.755600\n H 5.357123 1.444278 -0.666159\n H 4.314425 0.932695 -1.992174\n H 5.172612 -0.732578 0.406211\n H 4.920362 -1.272315 -1.248757"
  },
  {
    "path": "test/qm7/6426.xyz",
    "content": "13\ncharge = 0\n N 0.938607 0.303389 -0.042079\n N 2.317834 0.173574 -0.031950\n C 3.155924 1.225831 -0.175577\n C 4.447073 0.754272 -0.118903\n C 4.362324 -0.646171 0.067560\n O 5.382571 -1.535964 0.181108\n C 3.035124 -0.991111 0.119538\n H 0.560987 -0.035623 0.835467\n H 0.552518 -0.252940 -0.796424\n H 2.761901 2.219937 -0.305926\n H 5.345064 1.347971 -0.202031\n H 6.212556 -1.059207 0.112766\n H 2.553896 -1.945979 0.248759"
  },
  {
    "path": "test/qm7/6427.xyz",
    "content": "15\ncharge = 0\n N 1.083787 0.111437 0.117060\n N 2.465261 0.159012 -0.048080\n C 3.017654 1.257292 0.227935\n C 2.424411 2.531216 0.759217\n C 3.539816 3.542951 0.515076\n C 4.774528 2.654439 0.546320\n O 4.353678 1.401287 0.019930\n H 0.816687 -0.862371 0.106003\n H 0.781077 0.511353 1.001470\n H 2.200011 2.427212 1.827644\n H 1.487587 2.763124 0.248491\n H 3.577631 4.343684 1.253910\n H 3.427908 3.994009 -0.473377\n H 5.140088 2.511661 1.571104\n H 5.597366 3.015894 -0.070584"
  },
  {
    "path": "test/qm7/6428.xyz",
    "content": "13\ncharge = 0\n N 1.192977 0.428538 -0.062409\n N 2.526541 0.109916 0.093365\n C 3.057940 0.454606 1.179484\n C 2.485191 1.136340 2.392812\n C 3.698756 1.245055 3.261664\n C 4.717457 0.706196 2.603800\n O 4.402036 0.219693 1.367550\n H 0.813051 -0.156573 -0.791614\n H 0.643557 0.311525 0.785267\n H 1.679070 0.542452 2.846617\n H 2.041937 2.101438 2.115539\n H 3.739080 1.681855 4.246741\n H 5.754208 0.587970 2.880974"
  },
  {
    "path": "test/qm7/6429.xyz",
    "content": "15\ncharge = 0\n N 0.934635 0.042649 0.017000\n N 2.300099 0.112711 0.022043\n C 2.864647 0.744381 -0.917519\n C 2.246009 1.511474 -2.054330\n C 3.473820 1.851960 -2.896037\n O 4.559300 1.891572 -1.989824\n C 4.359454 0.841958 -1.065294\n H 0.601360 -0.152053 0.948312\n H 0.465536 0.850801 -0.380930\n H 1.751210 2.419156 -1.687210\n H 1.501829 0.918895 -2.594333\n H 3.417628 2.819766 -3.394723\n H 3.639889 1.075672 -3.657447\n H 4.867841 1.088538 -0.132432\n H 4.774121 -0.102901 -1.450873"
  },
  {
    "path": "test/qm7/6430.xyz",
    "content": "13\ncharge = 0\n N 1.054748 -0.013147 -0.366756\n N 2.424057 -0.014383 -0.256808\n C 2.999292 1.098571 -0.037509\n C 4.501239 1.220771 0.055993\n O 4.753432 2.612549 0.315308\n C 3.562530 3.231543 0.356527\n C 2.493614 2.445481 0.169111\n H 0.713621 -0.947026 -0.195874\n H 0.589514 0.646173 0.250749\n H 5.006490 0.947484 -0.873352\n H 4.924227 0.638056 0.877170\n H 3.611753 4.298146 0.531237\n H 1.469993 2.782084 0.141602"
  },
  {
    "path": "test/qm7/6431.xyz",
    "content": "13\ncharge = 0\n N 1.112297 -0.362344 0.238500\n N 2.453552 -0.100030 -0.002428\n C 3.015082 -0.764077 -0.919731\n O 4.343126 -0.555394 -1.171244\n C 4.759255 -1.404782 -2.224617\n C 3.543797 -2.176395 -2.606465\n C 2.529273 -1.790154 -1.837706\n H 0.757718 0.396557 0.802215\n H 0.559864 -0.405230 -0.613460\n H 5.572126 -2.053081 -1.873033\n H 5.152108 -0.796285 -3.049324\n H 3.531311 -2.934109 -3.378274\n H 1.521682 -2.178086 -1.843344"
  },
  {
    "path": "test/qm7/6432.xyz",
    "content": "15\ncharge = 0\n N 0.929779 1.224863 -1.154805\n N 2.273955 1.440701 -1.111523\n C 3.051613 0.443681 -1.211811\n C 4.507306 0.571630 -1.036925\n C 5.142522 1.915179 -0.802105\n C 5.071858 0.924518 0.309070\n O 6.216788 0.236863 0.696915\n H 0.455983 2.042871 -1.504539\n H 0.648520 0.384154 -1.653176\n H 2.657963 -0.565342 -1.394132\n H 5.106540 -0.150362 -1.580668\n H 4.480115 2.770665 -0.771151\n H 6.112762 2.074292 -1.256394\n H 4.343224 1.104943 1.096667\n H 6.789663 0.849154 1.166967"
  },
  {
    "path": "test/qm7/6433.xyz",
    "content": "15\ncharge = 0\n N 0.744744 -0.580720 -1.635436\n N 2.063041 -0.858032 -1.728884\n C 2.860554 -0.339572 -0.888170\n C 4.320254 -0.548037 -1.016562\n C 5.244572 0.682452 -0.991375\n C 5.962091 -0.058104 0.135048\n O 4.922992 -1.045530 0.199387\n H 0.188273 -1.304240 -2.060525\n H 0.411451 -0.308772 -0.715228\n H 2.508493 0.276055 -0.049543\n H 4.507077 -1.222654 -1.859167\n H 4.738382 1.592175 -0.666695\n H 5.806704 0.883978 -1.901701\n H 6.082707 0.471893 1.083789\n H 6.921865 -0.503301 -0.151449"
  },
  {
    "path": "test/qm7/6434.xyz",
    "content": "15\ncharge = 0\n N 0.878686 -0.034884 0.255875\n N 2.231950 -0.093250 0.219484\n C 2.894067 0.982848 0.340090\n C 4.372500 0.969831 0.386538\n C 5.139645 1.955366 -0.513962\n O 5.879315 2.476390 0.595107\n C 5.073583 1.739675 1.521645\n H 0.471737 -0.818869 -0.228122\n H 0.468299 0.852113 -0.021996\n H 2.389573 1.956865 0.423895\n H 4.723409 -0.057184 0.290283\n H 4.508961 2.723622 -0.978957\n H 5.788904 1.514373 -1.275440\n H 4.409457 2.397576 2.095742\n H 5.675722 1.144028 2.213117"
  },
  {
    "path": "test/qm7/6435.xyz",
    "content": "15\ncharge = 0\n N 0.693031 1.055029 -0.850959\n N 2.026271 1.305221 -0.772988\n C 2.830118 0.487708 -1.314822\n C 4.305524 0.673269 -1.197168\n C 4.967509 0.835073 -2.537701\n C 6.290367 0.290292 -2.819817\n O 5.123190 -0.345495 -3.314791\n H 0.166083 1.909946 -0.772596\n H 0.401907 0.492895 -1.645860\n H 2.470774 -0.378673 -1.885209\n H 4.752599 -0.193944 -0.697039\n H 4.496012 1.555851 -0.580794\n H 4.640622 1.698013 -3.117317\n H 6.817347 -0.250862 -2.037022\n H 6.920127 0.758055 -3.572427"
  },
  {
    "path": "test/qm7/6436.xyz",
    "content": "17\ncharge = 0\n N 0.999731 -0.222411 -1.546544\n N 2.361451 -0.242042 -1.503446\n C 2.963671 0.671691 -0.860394\n C 4.451803 0.766059 -0.858624\n C 4.997957 1.995512 -1.589404\n C 4.788468 1.970361 -3.095212\n O 3.443106 2.118327 -3.489512\n H 0.638797 -1.151280 -1.695974\n H 0.549519 0.240950 -0.762076\n H 2.401619 1.436671 -0.306338\n H 4.853632 -0.146281 -1.309094\n H 4.797650 0.794728 0.181428\n H 6.074055 2.065368 -1.395058\n H 4.544027 2.907484 -1.186252\n H 5.221170 1.048267 -3.510976\n H 5.325470 2.808292 -3.547684\n H 2.962054 1.326293 -3.229748"
  },
  {
    "path": "test/qm7/6437.xyz",
    "content": "15\ncharge = 0\n N 0.828125 -0.023034 -0.432484\n N 2.165236 0.095084 -0.327700\n C 2.897415 -0.447766 -1.222728\n C 4.334420 -0.408706 -1.113409\n C 5.171013 -0.943287 -2.007779\n C 6.654804 -0.903688 -1.887910\n O 7.229894 -2.199226 -1.885717\n H 0.348076 0.707611 0.066386\n H 0.457376 -0.192082 -1.362706\n H 2.457087 -0.958517 -2.088992\n H 4.724516 0.102892 -0.236351\n H 4.774911 -1.463221 -2.878564\n H 6.942355 -0.336831 -0.992003\n H 7.096687 -0.397818 -2.751920\n H 6.807294 -2.702609 -1.184202"
  },
  {
    "path": "test/qm7/6438.xyz",
    "content": "15\ncharge = 0\n N 0.584035 0.911566 0.125653\n N 1.889000 0.599897 0.016078\n C 2.756566 1.495163 0.276999\n C 4.194125 1.223897 0.274673\n C 4.711441 -0.004207 0.259728\n C 5.054433 2.459812 0.300791\n O 6.422646 2.226563 0.493382\n H 0.009439 0.317228 -0.449053\n H 0.346689 1.897052 0.054621\n H 2.442428 2.520934 0.516801\n H 4.066970 -0.873942 0.267653\n H 5.782454 -0.156189 0.211405\n H 4.657292 3.146724 1.065747\n H 4.968316 2.985787 -0.656545\n H 6.523757 1.712115 1.299777"
  },
  {
    "path": "test/qm7/6439.xyz",
    "content": "13\ncharge = 0\n N 0.925867 -0.041712 0.334553\n N 2.259380 0.051801 0.297872\n C 2.944785 -1.016619 0.464007\n C 4.358014 -0.984424 0.500297\n C 5.562880 -1.039643 0.534732\n C 7.016655 -1.040051 0.607023\n O 7.518906 -1.045416 1.928239\n H 0.472287 0.729308 -0.125151\n H 0.511608 -0.949900 0.150138\n H 2.458852 -1.991383 0.589401\n H 7.399353 -0.179570 0.040546\n H 7.412504 -1.940271 0.129499\n H 7.065279 -0.353960 2.418194"
  },
  {
    "path": "test/qm7/6440.xyz",
    "content": "15\ncharge = 0\n N 0.530235 0.316743 -1.600379\n N 1.132866 -0.311011 -0.519724\n C 2.346888 -1.081571 -0.701551\n C 2.116182 -2.292739 -1.547282\n C 2.673711 -2.493221 -2.732940\n C 0.527262 -0.205644 0.692118\n O 0.932734 -0.712435 1.712442\n H 0.330666 -0.365667 -2.324655\n H 1.158767 1.012619 -1.989067\n H 2.671514 -1.365391 0.302970\n H 3.118431 -0.444888 -1.150340\n H 1.432187 -3.031863 -1.135541\n H 3.361843 -1.770896 -3.162633\n H 2.481010 -3.390760 -3.309059\n H -0.385204 0.409905 0.621960"
  },
  {
    "path": "test/qm7/6441.xyz",
    "content": "13\ncharge = 0\n N 1.088969 -0.334289 -0.035031\n N 2.438955 -0.404483 0.265634\n C 3.365203 0.589046 -0.236303\n C 2.969405 1.943385 0.126365\n C 2.612670 3.051870 0.416071\n C 2.859652 -1.383369 1.111415\n O 4.003073 -1.536969 1.469835\n H 0.948664 -0.428367 -1.035455\n H 0.720173 0.565183 0.258333\n H 3.446632 0.512419 -1.327895\n H 4.341085 0.341428 0.190477\n H 2.316851 4.039675 0.681451\n H 2.015657 -2.023120 1.417694"
  },
  {
    "path": "test/qm7/6442.xyz",
    "content": "15\ncharge = 0\n N 1.068399 -0.231612 0.052372\n N 2.395576 -0.004006 0.099001\n C 2.828967 1.179434 -0.139065\n C 1.911790 2.322916 -0.470168\n O 0.981900 2.530879 0.589481\n C 4.273641 1.417718 -0.165060\n C 5.223046 0.485864 -0.117814\n H 0.481600 0.540017 0.352766\n H 0.840670 -1.108912 0.490493\n H 1.375613 2.072671 -1.398850\n H 2.497784 3.230003 -0.650026\n H 0.364001 3.214003 0.316826\n H 4.568685 2.461979 -0.232388\n H 4.971346 -0.566464 -0.056501\n H 6.270901 0.758511 -0.133369"
  },
  {
    "path": "test/qm7/6443.xyz",
    "content": "13\ncharge = 0\n N 1.067129 -0.552994 -0.138988\n N 2.424454 -0.452296 -0.145605\n C 3.023893 -0.534219 0.986459\n C 2.293077 -0.751997 2.291771\n O 1.576542 -1.964755 2.310900\n C 4.442845 -0.450923 1.004150\n C 5.639022 -0.371764 1.101744\n H 0.593496 -0.100824 0.639913\n H 0.698590 -0.241986 -1.024295\n H 1.628866 0.109222 2.484906\n H 3.007687 -0.787939 3.112916\n H 1.133705 -2.068459 1.460331\n H 6.699494 -0.306987 1.164699"
  },
  {
    "path": "test/qm7/6444.xyz",
    "content": "15\ncharge = 0\n N 0.752649 0.253364 1.416308\n N 2.105262 0.308361 1.319927\n C 2.778956 -0.751537 1.171683\n C 4.280799 -0.658998 1.158060\n O 4.703766 0.671084 1.279856\n C 4.853985 -1.501500 2.262314\n C 5.531319 -2.622743 2.068110\n H 0.339049 1.124433 1.124148\n H 0.321656 -0.547096 0.964566\n H 2.323960 -1.741906 1.069667\n H 4.633553 -1.070262 0.198739\n H 3.895821 1.198804 1.371228\n H 4.671083 -1.125194 3.266137\n H 5.732947 -2.993901 1.067561\n H 5.916005 -3.207198 2.895686"
  },
  {
    "path": "test/qm7/6445.xyz",
    "content": "13\ncharge = 0\n N 0.924192 0.882426 -0.050023\n N 2.273873 0.864631 -0.079870\n C 2.862807 0.130092 -0.927193\n C 4.361443 0.142172 -1.001597\n O 4.915742 -1.111389 -0.628187\n C 4.810575 0.544301 -2.333324\n C 5.157728 0.836882 -3.444953\n H 0.582925 1.165914 0.853760\n H 0.458076 0.056704 -0.413230\n H 2.325290 -0.533496 -1.615820\n H 4.712806 0.868661 -0.263724\n H 4.950376 -1.668182 -1.411327\n H 5.473577 1.110493 -4.424102"
  },
  {
    "path": "test/qm7/6446.xyz",
    "content": "15\ncharge = 0\n N 2.358258 -0.698144 2.949258\n N 3.128736 -1.206990 1.963048\n C 2.844140 -0.931552 0.758558\n C 3.738352 -1.386610 -0.335976\n O 2.964989 -2.130150 -1.263589\n C 3.605993 -2.578057 -2.357441\n C 4.889300 -2.435030 -2.675703\n H 2.412654 -1.262624 3.781290\n H 1.404940 -0.460366 2.691033\n H 1.957990 -0.346133 0.484945\n H 4.543999 -1.999567 0.080639\n H 4.186350 -0.528855 -0.858060\n H 2.914701 -3.110476 -3.002408\n H 5.607393 -1.917733 -2.054648\n H 5.242905 -2.861724 -3.603864"
  },
  {
    "path": "test/qm7/6447.xyz",
    "content": "15\ncharge = 0\n N 5.256198 -1.213812 -2.118218\n N 5.210458 0.059970 -1.581648\n C 4.115736 0.679890 -1.638538\n O 3.912608 1.884831 -1.077061\n C 5.008887 2.446974 -0.408050\n C 5.900970 3.369971 -1.161929\n C 4.915148 3.904308 -0.154295\n H 6.202669 -1.394746 -2.418944\n H 4.624864 -1.341098 -2.905521\n H 3.207151 0.315996 -2.124067\n H 5.445557 1.790905 0.335980\n H 5.667058 3.526516 -2.207288\n H 6.956653 3.371446 -0.921973\n H 4.039596 4.410229 -0.541294\n H 5.281845 4.282711 0.791348"
  },
  {
    "path": "test/qm7/6448.xyz",
    "content": "15\ncharge = 0\n N 1.023215 0.774727 -0.414292\n N 1.696453 -0.427050 -0.146687\n C 1.624629 -0.927953 1.109045\n O 0.890074 -0.493459 1.971745\n C 2.737250 -0.765847 -1.057922\n C 3.016622 -2.208040 -1.335477\n C 2.373400 -1.354762 -2.384442\n H 0.743879 1.135463 0.496464\n H 0.161749 0.553642 -0.906017\n H 2.314946 -1.771843 1.265054\n H 3.581409 -0.081696 -1.047615\n H 2.393131 -2.946918 -0.849354\n H 4.050941 -2.501188 -1.458824\n H 1.322011 -1.522774 -2.581190\n H 2.956299 -1.051112 -3.243977"
  },
  {
    "path": "test/qm7/6449.xyz",
    "content": "15\ncharge = 0\n N 1.160633 0.151058 2.232832\n N 2.501254 0.478965 2.079609\n C 3.139145 0.421753 0.882526\n O 2.568326 0.071530 -0.134214\n C 4.571544 0.816460 0.920383\n C 5.500030 0.104216 -0.027318\n C 5.119244 1.512847 -0.297167\n H 1.027762 -0.804041 1.914608\n H 0.616552 0.732532 1.602669\n H 2.978468 0.775768 2.912060\n H 4.972914 1.109523 1.884197\n H 5.044104 -0.658840 -0.645112\n H 6.500295 -0.108490 0.327621\n H 4.409755 1.690132 -1.095270\n H 5.851365 2.292997 -0.132313"
  },
  {
    "path": "test/qm7/6450.xyz",
    "content": "15\ncharge = 0\n N 1.327805 -0.485023 1.368460\n N 2.667126 -0.710532 1.630785\n C 3.503660 -0.352674 0.758557\n O 4.829780 -0.449664 0.924939\n C 5.263102 -0.976089 2.164533\n C 6.748478 -1.014407 2.215585\n C 7.573669 -0.619156 1.258809\n H 0.788191 -1.170626 1.875960\n H 1.097659 -0.544338 0.379702\n H 3.257075 0.077723 -0.214811\n H 4.844371 -1.981041 2.304139\n H 4.860916 -0.366147 2.983286\n H 7.146662 -1.411844 3.146352\n H 7.202858 -0.219066 0.323089\n H 8.647238 -0.685035 1.387435"
  },
  {
    "path": "test/qm7/6451.xyz",
    "content": "13\ncharge = 0\n N 0.935718 -1.281794 1.812516\n N 2.300648 -1.478806 1.724798\n C 2.883225 -1.119860 0.666823\n O 4.212976 -1.195491 0.500384\n C 4.928040 -1.703343 1.619886\n C 6.344308 -1.724117 1.308811\n C 7.522337 -1.756637 1.088351\n H 0.558152 -1.964100 2.453208\n H 0.459768 -1.361187 0.917679\n H 2.397999 -0.706861 -0.219925\n H 4.569838 -2.709982 1.861872\n H 4.731695 -1.078327 2.497719\n H 8.567187 -1.782095 0.886987"
  },
  {
    "path": "test/qm7/6452.xyz",
    "content": "15\ncharge = 0\n N 1.249541 -2.038727 0.815719\n N 2.564194 -1.651030 0.582733\n C 3.038611 -1.414089 -0.665452\n O 2.324880 -1.444623 -1.647168\n C 4.520979 -1.100828 -0.741229\n C 5.224221 -2.050811 -1.656437\n C 6.309261 -2.738884 -1.333950\n H 1.004891 -2.743966 0.126465\n H 0.644580 -1.245096 0.630178\n H 3.192369 -1.757654 1.359762\n H 4.989219 -1.096964 0.246629\n H 4.588358 -0.083895 -1.145008\n H 4.777141 -2.160019 -2.640566\n H 6.771961 -2.651045 -0.355473\n H 6.778783 -3.413571 -2.039993"
  },
  {
    "path": "test/qm7/6453.xyz",
    "content": "13\ncharge = 0\n N 1.495795 -1.212208 0.493572\n N 2.753394 -0.804450 0.067468\n C 2.947711 -0.143982 -1.090385\n O 2.051136 0.148636 -1.853500\n C 4.394064 0.231314 -1.407895\n C 5.398702 -0.159256 -0.437782\n C 6.216060 -0.490970 0.376965\n H 1.093399 -1.806578 -0.224725\n H 0.896993 -0.393881 0.547773\n H 3.530440 -1.024540 0.668305\n H 4.404765 1.315657 -1.551963\n H 4.617069 -0.207080 -2.385003\n H 6.951572 -0.778973 1.090859"
  },
  {
    "path": "test/qm7/6454.xyz",
    "content": "11\ncharge = 0\n O -1.134984 0.730898 0.755224\n C -1.084133 -0.364860 -0.137884\n C -0.113894 -1.404749 0.208255\n N 1.137230 -1.214713 0.393822\n N 1.712879 0.013632 0.081297\n C 0.993861 0.959026 -0.393152\n C -0.467703 0.950505 -0.472548\n H -2.041023 -0.649615 -0.565382\n H -0.458725 -2.431540 0.315583\n H 1.536204 1.825323 -0.767478\n H -0.968911 1.638104 -1.147438"
  },
  {
    "path": "test/qm7/6455.xyz",
    "content": "11\ncharge = 0\n O 0.740552 -1.018908 -0.773169\n C -0.402970 -1.446149 -0.150067\n C -1.377227 -0.603480 0.197188\n C -1.297037 0.808480 -0.120903\n N -0.244133 1.539340 -0.172131\n N 0.930649 1.056553 0.316993\n C 1.375143 -0.082171 0.033103\n H -0.447607 -2.520102 0.003775\n H -2.286958 -1.007274 0.625961\n H -2.220707 1.321405 -0.383234\n H 2.336186 -0.409095 0.417894"
  },
  {
    "path": "test/qm7/6456.xyz",
    "content": "11\ncharge = 0\n O 0.567114 -0.986074 -0.830312\n C -0.428788 -1.334302 0.032372\n N -1.386795 -0.568457 0.345442\n C -1.373558 0.746641 -0.044751\n C -0.266944 1.513373 -0.146017\n C 1.048048 0.997172 0.118578\n N 1.499704 -0.183930 -0.074457\n H -0.384438 -2.353085 0.412350\n H -2.355157 1.198325 -0.149212\n H -0.376679 2.585017 -0.265262\n H 1.781683 1.645930 0.595980"
  },
  {
    "path": "test/qm7/6457.xyz",
    "content": "16\ncharge = 0\n O 1.612728 -0.507373 -0.785545\n C 2.778658 -0.137739 -0.121416\n C 3.597815 -1.185731 0.573672\n C 4.099421 -0.520966 -0.685545\n N 4.999060 0.593921 -0.499419\n C 4.167069 1.795478 -0.404256\n C 2.926450 1.307365 0.345727\n H 0.959766 -0.757170 -0.125187\n H 3.250541 -2.208831 0.479928\n H 4.096513 -0.930304 1.501566\n H 4.158552 -1.108103 -1.595246\n H 5.687265 0.652018 -1.235530\n H 3.864847 2.176454 -1.392022\n H 4.698757 2.593726 0.119698\n H 2.035978 1.878654 0.081219\n H 3.068889 1.369200 1.428346"
  },
  {
    "path": "test/qm7/6458.xyz",
    "content": "16\ncharge = 0\n O 0.927200 -0.048317 -0.095712\n C 2.307359 0.054345 -0.067616\n C 3.273976 -0.551576 -1.107525\n N 4.324994 -0.356542 -0.055833\n C 3.240341 -0.658177 0.934756\n C 4.331017 1.129783 0.021845\n C 2.824803 1.483839 0.015516\n H 0.686151 -0.977019 -0.147973\n H 3.448377 -0.025522 -2.049372\n H 3.115416 -1.617809 -1.285053\n H 3.382813 -0.233309 1.931458\n H 3.077867 -1.736823 0.995044\n H 4.874396 1.533740 -0.833597\n H 4.845308 1.441579 0.932070\n H 2.513211 2.076994 -0.846271\n H 2.484059 1.984615 0.923654"
  },
  {
    "path": "test/qm7/6459.xyz",
    "content": "16\ncharge = 0\n O 1.621382 -0.485316 -0.907768\n C 2.767017 -0.162061 -0.186686\n C 3.527977 -1.227419 0.532618\n C 4.105446 -0.570932 -0.697703\n C 5.028854 0.623280 -0.494021\n N 4.173820 1.795537 -0.273437\n C 2.939587 1.274439 0.316602\n H 0.933127 -0.734538 -0.284952\n H 3.179800 -2.247879 0.418858\n H 3.965955 -0.993437 1.498381\n H 4.175519 -1.170118 -1.597120\n H 5.684984 0.790012 -1.350087\n H 5.670717 0.473671 0.381875\n H 3.941965 2.183987 -1.179842\n H 2.082313 1.884884 0.028638\n H 3.019748 1.299600 1.409554"
  },
  {
    "path": "test/qm7/6460.xyz",
    "content": "16\ncharge = 0\n O 1.043814 0.033024 -0.208910\n C 2.425218 0.074388 -0.132364\n C 3.384594 -0.546109 -1.179300\n C 4.392806 -0.284712 -0.038480\n C 3.267972 -0.660323 0.939408\n N 4.424452 1.179247 0.108549\n C 2.980719 1.489707 -0.012613\n H 0.763761 -0.885012 -0.243323\n H 3.528939 -0.021083 -2.126976\n H 3.188500 -1.607608 -1.345034\n H 5.372705 -0.754952 -0.001088\n H 3.312274 -0.241110 1.945430\n H 3.072656 -1.733836 0.958286\n H 4.937966 1.592803 -0.660181\n H 2.738781 2.090992 -0.893395\n H 2.598644 2.000763 0.875191"
  },
  {
    "path": "test/qm7/6461.xyz",
    "content": "16\ncharge = 0\n O 1.158635 0.038148 0.084656\n C 2.543782 -0.051003 -0.047528\n C 3.097744 -1.035111 -1.105724\n C 4.609033 -0.828961 -0.937689\n C 4.613402 0.725676 -0.924255\n C 3.103178 0.944494 -1.078210\n N 2.690257 -0.032396 -2.119231\n H 0.822026 -0.809758 0.384077\n H 3.043767 -0.068709 0.929695\n H 2.719432 -2.053554 -1.210745\n H 5.170837 -1.252020 -1.773187\n H 5.001278 -1.264490 -0.015184\n H 5.170298 1.158852 -1.757631\n H 5.014637 1.144059 0.001848\n H 2.719864 1.961789 -1.149651\n H 3.293120 -0.023426 -2.939722"
  },
  {
    "path": "test/qm7/6462.xyz",
    "content": "14\ncharge = 0\n O 1.172397 -0.091707 0.272434\n C 2.350802 -0.092658 0.136491\n C 3.480348 -1.109262 -0.064682\n C 4.244985 -0.919100 1.257879\n C 4.252320 0.638160 1.310617\n C 3.489936 0.924537 0.004185\n N 4.029965 -0.063077 -0.970920\n H 3.327283 -2.111989 -0.456682\n H 5.248650 -1.344979 1.197092\n H 3.736494 -1.373697 2.110589\n H 5.259965 1.057717 1.278458\n H 3.747846 1.038809 2.192276\n H 3.346455 1.952886 -0.319029\n H 5.048055 -0.067030 -0.995998"
  },
  {
    "path": "test/qm7/6463.xyz",
    "content": "16\ncharge = 0\n O 0.682824 0.045299 -0.268123\n C 2.023311 0.023762 0.101412\n C 2.982043 -0.967747 -0.497267\n C 2.515303 -1.763424 -1.701451\n C 2.647840 -0.761440 -2.860050\n N 2.554518 0.579340 -2.279762\n C 3.014435 0.485132 -0.920099\n H 0.246219 -0.721624 0.111889\n H 2.210774 0.319802 1.131673\n H 3.749105 -1.378946 0.147571\n H 1.479284 -2.097730 -1.588550\n H 3.131616 -2.653015 -1.847984\n H 1.892083 -0.892214 -3.637968\n H 3.629234 -0.877461 -3.333457\n H 1.587420 0.880276 -2.282983\n H 3.816692 1.147980 -0.614250"
  },
  {
    "path": "test/qm7/6464.xyz",
    "content": "16\ncharge = 0\n O 1.028808 -0.003331 0.035259\n C 2.426631 0.082610 -0.015942\n C 3.010363 1.125665 -1.010802\n C 2.614419 0.128953 -2.126103\n C 3.026029 -0.892746 -1.042010\n N 4.457005 -0.659212 -0.820646\n C 4.496828 0.829091 -0.846088\n H 0.696172 0.765108 0.505273\n H 2.875941 0.049500 0.983998\n H 2.696717 2.170007 -1.008867\n H 3.193220 0.140673 -3.053240\n H 1.545560 0.132316 -2.327742\n H 2.743216 -1.943970 -1.064276\n H 4.991841 -1.039169 -1.591323\n H 5.095085 1.222248 -1.673287\n H 4.905284 1.223556 0.089206"
  },
  {
    "path": "test/qm7/6465.xyz",
    "content": "14\ncharge = 0\n O 1.125448 0.080791 0.096387\n C 2.313233 0.078353 0.166663\n C 3.432223 1.119488 0.100476\n C 4.045671 0.102344 -0.905019\n C 3.439535 -0.955011 0.063232\n N 4.135705 -0.728678 1.333548\n C 4.191982 0.760346 1.380734\n H 3.254106 2.166069 -0.130540\n H 5.135128 0.100286 -0.982891\n H 3.576388 0.130598 -1.888879\n H 3.274152 -1.996670 -0.196404\n H 5.071007 -1.112276 1.283475\n H 5.218133 1.137669 1.364841\n H 3.697400 1.142489 2.277285"
  },
  {
    "path": "test/qm7/6466.xyz",
    "content": "16\ncharge = 0\n O 0.628567 0.032732 -0.342596\n C 1.981239 0.080759 0.006039\n C 2.996374 -0.854502 -0.580364\n C 2.605755 -1.630334 -1.823622\n N 2.020452 -0.679797 -2.766393\n C 2.568158 0.634384 -2.439702\n C 2.967413 0.605244 -0.976790\n H 0.222055 -0.691047 0.141533\n H 2.155817 0.374437 1.039469\n H 3.767901 -1.256890 0.066539\n H 1.897547 -2.442010 -1.631783\n H 3.507156 -2.086547 -2.249641\n H 1.027871 -0.641000 -2.582753\n H 1.834258 1.409193 -2.674352\n H 3.462299 0.837286 -3.040855\n H 3.716438 1.307193 -0.629137"
  },
  {
    "path": "test/qm7/6467.xyz",
    "content": "12\ncharge = 0\n O 1.170079 -0.169463 -0.898695\n C 2.186935 0.080838 -0.364110\n C 3.317307 -0.629004 0.487266\n N 3.336557 0.665820 1.205213\n C 3.159407 1.305709 -0.118253\n C 4.294938 0.774157 -0.957362\n C 4.399438 -0.505821 -0.556718\n H 3.176894 -1.546263 1.052051\n H 4.264876 0.860325 1.584609\n H 2.859021 2.348523 -0.166926\n H 4.783151 1.274162 -1.781479\n H 4.993788 -1.305974 -0.973885"
  },
  {
    "path": "test/qm7/6468.xyz",
    "content": "14\ncharge = 0\n O 0.950036 -0.192320 -0.409733\n C 2.218914 0.172146 0.016655\n C 3.499805 -0.542271 -0.540292\n N 4.172543 0.737781 -0.182651\n C 2.920966 1.344961 -0.718819\n C 2.871240 0.848709 -2.166602\n C 3.262940 -0.417837 -2.044855\n H 0.509739 -0.661369 0.301248\n H 2.277115 0.291443 1.101892\n H 3.898347 -1.468747 -0.128379\n H 4.961308 0.921369 -0.799379\n H 2.713332 2.391068 -0.498162\n H 2.536588 1.396036 -3.035461\n H 3.335126 -1.198759 -2.787663"
  },
  {
    "path": "test/qm7/6469.xyz",
    "content": "13\ncharge = 0\n O 1.440566 0.041359 1.010978\n C 2.585061 0.134766 0.230461\n C 2.449507 0.816336 -1.103017\n N 3.655600 1.155937 -1.790023\n C 4.393398 0.003762 -1.913937\n N 3.820531 -1.084472 -1.571062\n C 2.557757 -0.705452 -1.004033\n H 1.234844 0.914241 1.357867\n H 3.533790 0.216173 0.760734\n H 1.540856 1.349526 -1.357405\n H 4.092374 2.056909 -1.695797\n H 5.392551 0.048981 -2.334669\n H 1.713587 -1.369666 -1.138087"
  },
  {
    "path": "test/qm7/6470.xyz",
    "content": "13\ncharge = 0\n O 1.309545 -0.049009 0.839257\n C 2.511805 -0.002347 0.144477\n C 2.503146 0.683509 -1.187850\n N 3.743278 1.019773 -1.821941\n N 4.559557 -0.081273 -1.916809\n C 3.885007 -1.125622 -1.617159\n C 2.529454 -0.832774 -1.104979\n H 1.116955 0.830800 1.176312\n H 3.416428 0.023759 0.749631\n H 1.621071 1.239364 -1.485598\n H 4.240841 1.844291 -1.523104\n H 4.317021 -2.109345 -1.744661\n H 1.672283 -1.460816 -1.310376"
  },
  {
    "path": "test/qm7/6471.xyz",
    "content": "12\ncharge = 0\n O 1.258858 -0.085069 0.829297\n C 2.499213 -0.077532 0.208286\n C 2.612752 0.663099 -1.077998\n O 3.899594 1.012967 -1.517408\n N 4.630399 -0.139902 -1.757655\n C 3.890793 -1.158645 -1.556815\n C 2.534571 -0.845290 -1.087213\n H 1.119476 0.771952 1.243241\n H 3.371710 -0.135866 0.855865\n H 1.827373 1.328248 -1.415159\n H 4.297620 -2.143266 -1.745685\n H 1.666352 -1.422376 -1.377366"
  },
  {
    "path": "test/qm7/6472.xyz",
    "content": "16\ncharge = 0\n O 1.026276 -0.117682 0.276712\n C 2.389583 -0.218072 0.014093\n C 2.854945 -0.465386 -1.386528\n C 2.994367 0.900099 -0.760023\n C 4.331504 1.436986 -0.402344\n C 4.811150 2.695987 -1.003173\n N 4.444919 2.643340 0.410846\n H 0.648050 -1.000834 0.248030\n H 2.986100 -0.638150 0.822164\n H 2.093365 -0.582225 -2.147480\n H 3.752545 -1.054512 -1.535505\n H 2.274858 1.638340 -1.104464\n H 5.071838 0.680127 -0.151152\n H 4.144252 3.200698 -1.696106\n H 5.867667 2.844478 -1.199038\n H 3.525270 3.049106 0.552360"
  },
  {
    "path": "test/qm7/6473.xyz",
    "content": "16\ncharge = 0\n O 0.924579 0.472028 -0.251472\n C 2.271962 0.190110 0.001457\n C 3.027439 -0.590365 -1.028388\n C 3.260287 0.889223 -0.869041\n C 2.605803 0.005619 1.447161\n C 1.900765 0.782038 2.480148\n N 1.675976 -0.660277 2.348425\n H 0.485578 -0.347147 -0.493838\n H 2.483576 -0.911216 -1.909240\n H 3.793308 -1.277323 -0.689182\n H 2.849771 1.540180 -1.629864\n H 4.190837 1.222443 -0.425893\n H 3.646472 -0.256998 1.620775\n H 1.114929 1.448591 2.141912\n H 2.421162 1.086758 3.381417\n H 0.791257 -0.801262 1.869813"
  },
  {
    "path": "test/qm7/6474.xyz",
    "content": "14\ncharge = 0\n O 0.737903 0.603947 -0.361522\n C 2.067974 0.504770 0.022724\n C 2.917825 -0.599863 -0.531063\n C 3.074814 0.813130 -1.023899\n C 4.326962 1.584182 -0.685319\n C 4.131853 3.027824 -0.722805\n N 3.974734 4.165885 -0.757622\n H 0.234367 -0.065412 0.109913\n H 2.285152 0.843967 1.034599\n H 2.438538 -1.302621 -1.200945\n H 3.695215 -1.019002 0.097745\n H 2.654979 1.019246 -2.001943\n H 5.133225 1.330871 -1.381103\n H 4.681360 1.315077 0.314541"
  },
  {
    "path": "test/qm7/6475.xyz",
    "content": "16\ncharge = 0\n O 1.108855 -0.305739 0.282969\n C 2.478620 -0.375220 0.044779\n C 2.983139 -0.512533 -1.361899\n C 3.092874 0.795219 -0.629930\n N 4.387741 1.213301 -0.200065\n C 4.958190 2.344597 -0.903341\n C 4.452213 2.491474 0.479782\n H 0.737319 -1.182262 0.152045\n H 3.072297 -0.838803 0.828968\n H 2.244521 -0.575097 -2.151561\n H 3.896378 -1.072583 -1.519016\n H 2.389707 1.573464 -0.934987\n H 4.367734 2.794054 -1.697826\n H 6.024347 2.293520 -1.095934\n H 3.522549 3.038443 0.613815\n H 5.142925 2.548074 1.313982"
  },
  {
    "path": "test/qm7/6476.xyz",
    "content": "15\ncharge = 0\n O 0.810296 0.447161 -0.330786\n C 2.026476 -0.207573 -0.192051\n C 2.697120 -0.793097 -1.395296\n C 3.206523 0.483454 -0.788204\n N 4.442432 0.455414 -0.093545\n C 4.699125 1.306536 0.952008\n N 3.899365 2.078224 1.561881\n H 0.118004 -0.211244 -0.434300\n H 2.195480 -0.702719 0.761047\n H 2.183308 -0.706127 -2.344208\n H 3.288303 -1.690724 -1.260635\n H 2.965144 1.396491 -1.330717\n H 5.240245 0.093850 -0.588923\n H 5.738765 1.258372 1.284099\n H 2.961013 2.039370 1.164429"
  },
  {
    "path": "test/qm7/6477.xyz",
    "content": "14\ncharge = 0\n O 0.897707 0.401038 -0.016304\n C 2.212652 -0.030952 0.079906\n C 2.806544 -0.867448 -1.007812\n C 3.171176 0.587321 -0.880365\n N 4.479351 0.929111 -0.441009\n C 4.741821 1.867625 0.502431\n O 5.847199 2.254135 0.797007\n H 0.318275 -0.346857 0.152850\n H 2.581850 -0.201465 1.088476\n H 2.168772 -1.134490 -1.840704\n H 3.553857 -1.600846 -0.730908\n H 2.711233 1.245680 -1.612893\n H 5.274273 0.601314 -0.969749\n H 3.821890 2.237834 0.992566"
  },
  {
    "path": "test/qm7/6478.xyz",
    "content": "15\ncharge = 0\n O 0.538861 -0.202623 -0.313381\n C 1.894125 -0.385349 -0.068201\n C 2.749307 -1.039865 -1.110389\n C 2.819739 0.444456 -0.880746\n N 3.997484 0.943064 -0.257588\n N 3.848458 2.069488 0.467324\n C 4.862120 2.803874 0.673444\n H 0.100703 -1.053502 -0.228778\n H 2.174763 -0.529586 0.971555\n H 2.263064 -1.370522 -2.019405\n H 3.586679 -1.640060 -0.776357\n H 2.336305 1.072094 -1.627460\n H 4.830245 0.906423 -0.840508\n H 4.736859 3.679061 1.299178\n H 5.853000 2.588158 0.258904"
  },
  {
    "path": "test/qm7/6479.xyz",
    "content": "14\ncharge = 0\n O 0.950698 0.302760 0.318295\n C 2.248463 -0.182366 0.213824\n C 2.676399 -0.953404 -1.004400\n C 3.113559 0.463897 -0.794338\n O 4.421184 0.724656 -0.386402\n N 5.274155 0.680322 -1.469716\n C 6.462763 0.952674 -1.137290\n H 0.366052 -0.440388 0.489909\n H 2.731465 -0.449346 1.151390\n H 1.941915 -1.125831 -1.781402\n H 3.416771 -1.732049 -0.870887\n H 2.666732 1.230490 -1.418953\n H 7.200485 0.943006 -1.930388\n H 6.750479 1.188780 -0.113643"
  },
  {
    "path": "test/qm7/6480.xyz",
    "content": "16\ncharge = 0\n O 1.094773 0.063968 0.002680\n C 2.503859 -0.029808 -0.057435\n C 3.102535 -1.160701 0.818449\n C 3.843129 -0.273584 1.829755\n C 4.560151 0.724481 0.901998\n C 3.103549 1.163965 0.690483\n N 2.893796 0.831819 2.121208\n H 0.717974 -0.741626 -0.359040\n H 2.839667 -0.074937 -1.100845\n H 3.763964 -1.834461 0.268348\n H 2.313771 -1.753298 1.289506\n H 4.337831 -0.755067 2.673380\n H 5.119937 0.333222 0.051036\n H 5.129372 1.469398 1.454497\n H 2.820204 2.156751 0.342532\n H 1.943398 0.515276 2.306557"
  },
  {
    "path": "test/qm7/6481.xyz",
    "content": "14\ncharge = 0\n O 1.089721 -0.084816 0.051123\n C 2.287171 -0.090438 0.016253\n C 3.253106 -1.281204 0.055484\n C 4.542305 -0.454901 -0.009591\n C 4.244293 0.561716 -1.125917\n C 3.261302 1.075515 -0.051756\n N 4.296819 0.667369 0.940427\n H 3.083994 -1.958455 -0.785524\n H 3.155321 -1.852512 0.982205\n H 5.495457 -0.976570 0.062932\n H 3.842676 0.196936 -2.071794\n H 5.062301 1.264872 -1.273710\n H 2.858212 2.084968 -0.022925\n H 3.910611 0.372510 1.836593"
  },
  {
    "path": "test/qm7/6482.xyz",
    "content": "14\ncharge = 0\n O 0.911502 0.050847 0.157036\n C 2.112664 -0.018366 0.054055\n C 2.952557 -1.288664 -0.049383\n C 4.342722 -0.812646 -0.386399\n C 4.543019 -0.005665 -1.639919\n C 4.315336 0.687460 -0.329786\n N 2.971321 1.042291 -0.014635\n H 2.505362 -1.948953 -0.794989\n H 2.918590 -1.810619 0.910486\n H 5.194532 -1.348663 0.010318\n H 3.740696 0.031081 -2.368711\n H 5.543185 0.012866 -2.055673\n H 5.099642 1.263257 0.145318\n H 2.601393 1.968483 -0.152329"
  },
  {
    "path": "test/qm7/6483.xyz",
    "content": "16\ncharge = 0\n O 1.208628 0.036816 0.798039\n C 2.516662 0.018368 0.262775\n C 2.903115 -1.375817 -0.247683\n C 2.380345 -1.373605 -1.670727\n C 3.210497 -0.764474 -2.723340\n N 2.154898 0.022911 -2.102553\n C 2.622027 0.876304 -0.995692\n H 0.591172 -0.131424 0.079003\n H 3.166712 0.369186 1.067212\n H 2.446330 -2.149190 0.370125\n H 3.987535 -1.514486 -0.214172\n H 1.605929 -2.082089 -1.946910\n H 3.049438 -1.014631 -3.767168\n H 4.239511 -0.520435 -2.466844\n H 1.986865 1.760767 -0.918086\n H 3.652745 1.211798 -1.156579"
  },
  {
    "path": "test/qm7/6484.xyz",
    "content": "14\ncharge = 0\n O 1.972472 0.160141 1.637258\n C 2.581364 0.009512 0.615820\n C 2.990717 -1.319589 -0.002776\n C 3.944392 -0.937632 -1.098803\n C 5.110835 -0.120745 -0.714526\n N 3.948006 0.526355 -1.304902\n C 3.063806 1.116196 -0.313908\n H 2.089264 -1.803014 -0.393942\n H 3.407986 -1.979100 0.760370\n H 3.980373 -1.535982 -2.002172\n H 6.001916 -0.115287 -1.332131\n H 5.293217 0.023470 0.349443\n H 2.189393 1.552392 -0.809943\n H 3.549470 1.914282 0.252214"
  },
  {
    "path": "test/qm7/6485.xyz",
    "content": "13\ncharge = 0\n O 1.591420 0.212898 1.185004\n C 2.401817 -0.009907 0.318848\n C 2.966274 -1.363828 -0.100451\n C 3.894871 -1.034270 -1.235718\n C 5.048418 -0.149949 -0.975979\n N 3.803754 0.414182 -1.521021\n N 2.994394 0.913781 -0.485173\n H 2.135647 -1.998194 -0.416385\n H 3.445634 -1.846766 0.752660\n H 3.904280 -1.671166 -2.112261\n H 5.881665 -0.143172 -1.668499\n H 5.279950 0.102653 0.052980\n H 2.649474 1.853148 -0.586705"
  },
  {
    "path": "test/qm7/6486.xyz",
    "content": "16\ncharge = 0\n O 1.136233 0.215218 0.633319\n C 2.484249 0.036845 0.222066\n C 2.707555 -1.371777 -0.355639\n C 2.405747 -1.240489 -1.832767\n N 3.524505 -0.668253 -2.587589\n C 2.407349 0.193522 -2.188422\n C 2.704823 1.003404 -0.945260\n H 0.936369 -0.441696 1.305135\n H 3.159692 0.245580 1.061386\n H 2.058078 -2.099393 0.138437\n H 3.742477 -1.694469 -0.212647\n H 1.750471 -1.949070 -2.326244\n H 3.437315 -0.912422 -3.569000\n H 1.753193 0.588669 -2.957071\n H 2.040421 1.861397 -0.833362\n H 3.736214 1.362633 -0.968641"
  },
  {
    "path": "test/qm7/6487.xyz",
    "content": "14\ncharge = 0\n O 1.913154 0.032387 1.574011\n C 2.577883 0.001557 0.577177\n C 3.035665 -1.267640 -0.136919\n C 4.037161 -0.798517 -1.151233\n N 5.141177 -0.058028 -0.541144\n C 4.057578 0.685226 -1.183489\n C 3.070210 1.225453 -0.190965\n H 2.161174 -1.729010 -0.608818\n H 3.436892 -1.977234 0.589049\n H 4.223106 -1.377682 -2.048191\n H 5.958179 -0.082047 -1.141200\n H 4.258872 1.219576 -2.104622\n H 2.208559 1.689976 -0.682942\n H 3.491389 1.954474 0.503794"
  },
  {
    "path": "test/qm7/6488.xyz",
    "content": "12\ncharge = 0\n O 1.536581 -0.066721 1.226976\n C 2.449773 -0.066245 0.464478\n C 3.281375 1.036859 -0.180821\n C 4.287464 -0.065337 -0.622403\n C 3.282236 -1.168458 -0.181190\n C 4.682734 -0.064949 -2.013815\n N 4.978969 -0.064845 -3.125271\n H 3.655873 1.819042 0.479643\n H 2.756226 1.497626 -1.020784\n H 5.183416 -0.065077 0.000413\n H 3.657289 -1.950728 0.478853\n H 2.757365 -1.629156 -1.021380"
  },
  {
    "path": "test/qm7/6489.xyz",
    "content": "12\ncharge = 0\n O 1.673095 1.192741 -0.895986\n C 2.525314 0.566241 -0.361893\n C 3.734815 0.898809 0.495082\n C 4.270790 -0.524250 0.220910\n C 2.892341 -0.945383 -0.360597\n C 2.842105 -1.672003 -1.604559\n N 2.826745 -2.232592 -2.608820\n H 3.444451 1.066576 1.535860\n H 4.329468 1.748084 0.157511\n H 5.046277 -0.537418 -0.543186\n H 4.603081 -1.097583 1.083387\n H 2.274727 -1.450832 0.389301"
  },
  {
    "path": "test/qm7/6490.xyz",
    "content": "14\ncharge = 0\n O 0.817926 -0.027503 0.012880\n C 2.213723 -0.027406 0.021775\n C 2.981456 1.048388 0.835109\n C 4.021187 -0.027318 1.194789\n C 2.981605 -1.103142 0.835030\n C 2.651602 -0.027330 -1.375583\n N 3.050846 -0.027221 -2.453181\n H 0.516391 -0.028224 0.925930\n H 2.377897 1.329010 1.702557\n H 3.300821 1.949132 0.312592\n H 4.409658 -0.027335 2.212026\n H 4.858690 -0.027235 0.496336\n H 2.378102 -1.383901 1.702478\n H 3.301087 -2.003814 0.312462"
  },
  {
    "path": "test/qm7/6492.xyz",
    "content": "14\ncharge = 0\n O 1.040752 0.120302 0.145548\n C 2.430190 0.064160 0.120726\n C 3.143113 1.081049 1.010272\n C 4.188381 0.000031 1.342503\n C 3.146754 -1.063792 0.920944\n C 3.576980 -2.247788 0.214460\n N 3.917299 -3.169594 -0.385206\n H 0.685251 -0.450271 -0.541318\n H 2.824416 0.091934 -0.901951\n H 2.517760 1.310123 1.875691\n H 3.479836 2.009375 0.550975\n H 4.559032 -0.060635 2.363999\n H 5.033827 0.017282 0.654394\n H 2.516420 -1.343777 1.768672"
  },
  {
    "path": "test/qm7/6493.xyz",
    "content": "14\ncharge = 0\n O 1.896296 0.407031 1.042502\n C 2.736213 0.017860 0.288121\n C 2.795119 -1.363882 -0.354402\n C 4.126845 -1.423341 -1.094503\n C 4.616789 0.011885 -1.087721\n C 3.737638 1.068650 -1.601041\n N 3.834475 0.820187 -0.147571\n H 1.925694 -1.457008 -1.010260\n H 2.682731 -2.127472 0.415597\n H 4.044211 -1.827453 -2.105447\n H 4.842807 -2.045711 -0.554001\n H 5.685860 0.190576 -1.059912\n H 2.816373 0.777180 -2.098611\n H 4.143659 2.022609 -1.915640"
  },
  {
    "path": "test/qm7/6494.xyz",
    "content": "12\ncharge = 0\n O 1.325033 -0.213242 0.260501\n C 2.465755 0.153619 0.275112\n C 3.032963 1.423977 -0.228428\n C 4.364159 1.363868 -0.159132\n C 4.773072 0.077803 0.443189\n C 4.409661 -1.165775 -0.287484\n N 3.557458 -0.641380 0.778211\n H 2.423268 2.206412 -0.657186\n H 5.065240 2.126321 -0.474322\n H 5.577103 0.052067 1.171256\n H 4.920085 -2.094168 -0.055092\n H 4.059015 -1.058492 -1.309823"
  },
  {
    "path": "test/qm7/6495.xyz",
    "content": "16\ncharge = 0\n O 1.109302 0.362830 0.120851\n C 2.467601 0.023132 -0.125579\n C 2.676874 -1.474855 -0.390136\n C 2.655101 -1.671813 -1.914262\n C 2.995033 -0.309348 -2.484703\n N 1.944059 0.692493 -2.496926\n C 2.905723 0.709196 -1.407972\n H 0.816006 -0.118519 0.898097\n H 3.085860 0.363232 0.714183\n H 1.947626 -2.091520 0.144092\n H 3.665684 -1.751592 -0.012813\n H 1.676574 -2.005269 -2.273932\n H 3.378138 -2.427475 -2.228953\n H 3.711520 -0.232368 -3.296047\n H 1.063448 0.311840 -2.161556\n H 3.543661 1.584535 -1.350455"
  },
  {
    "path": "test/qm7/6496.xyz",
    "content": "14\ncharge = 0\n O 1.699198 0.263761 1.175306\n C 2.476964 0.054875 0.282875\n C 2.710633 -1.293198 -0.395964\n C 4.114420 -1.207277 -1.002707\n C 4.410350 0.274739 -1.107586\n N 3.431485 1.097094 -1.772223\n C 3.420666 1.046363 -0.305458\n H 1.927241 -1.465715 -1.140345\n H 2.604678 -2.084516 0.345827\n H 4.197611 -1.702814 -1.973729\n H 4.845474 -1.675335 -0.338599\n H 5.436495 0.613730 -1.197474\n H 2.676898 0.543284 -2.167319\n H 3.622286 1.973109 0.216586"
  },
  {
    "path": "test/qm7/6497.xyz",
    "content": "12\ncharge = 0\n O 1.122884 -0.200342 -0.095292\n C 2.310702 -0.009311 -0.081504\n C 3.010617 1.283500 0.150942\n C 4.321249 1.124404 -0.048282\n C 4.662664 -0.298035 -0.344770\n N 4.369200 -1.249906 0.724698\n C 3.386237 -1.039830 -0.341101\n H 2.494261 2.185253 0.450630\n H 5.074372 1.898742 0.037862\n H 5.497355 -0.549726 -0.987238\n H 4.096913 -0.749838 1.567184\n H 3.162146 -1.895201 -0.965529"
  },
  {
    "path": "test/qm7/6498.xyz",
    "content": "14\ncharge = 0\n O 1.102047 -0.322957 0.023329\n C 2.479589 0.012239 -0.013152\n C 2.809716 1.295544 0.716318\n C 3.715266 1.101672 1.670117\n C 4.078039 -0.338544 1.773013\n N 2.986209 -1.242435 2.141709\n C 3.283433 -1.036528 0.735421\n H 0.608814 0.357423 -0.441852\n H 2.824764 0.058753 -1.056502\n H 2.311155 2.233737 0.497693\n H 4.110170 1.863014 2.332706\n H 5.070558 -0.649692 2.076500\n H 2.160918 -0.710202 2.404160\n H 3.639723 -1.906915 0.197929"
  },
  {
    "path": "test/qm7/6499.xyz",
    "content": "12\ncharge = 0\n O 1.072993 -0.044754 0.252566\n C 2.410195 0.066018 0.120049\n C 3.042171 1.309251 0.032372\n C 4.415715 1.329279 -0.101766\n C 5.111365 0.128742 -0.144231\n C 4.378448 -1.041434 -0.048261\n N 3.056477 -1.081407 0.081274\n H 0.682006 0.833272 0.272153\n H 2.469559 2.230149 0.068745\n H 4.939186 2.276204 -0.172648\n H 6.188208 0.100024 -0.248459\n H 4.878076 -2.006145 -0.076604"
  },
  {
    "path": "test/qm7/6500.xyz",
    "content": "16\ncharge = 0\n O 1.347396 0.056686 0.880469\n C 2.351517 -0.027093 0.199704\n C 3.014908 -1.358761 -0.078582\n C 3.966724 -1.361776 -1.264424\n C 4.878689 -0.149755 -1.194608\n C 4.053641 1.119891 -1.253692\n N 2.959807 1.077847 -0.304890\n H 2.214023 -2.092051 -0.183582\n H 3.553109 -1.622350 0.839141\n H 3.397543 -1.333506 -2.200825\n H 4.546985 -2.287874 -1.279535\n H 5.598403 -0.144565 -2.016894\n H 5.451472 -0.173289 -0.260940\n H 3.667866 1.255254 -2.274006\n H 4.676840 1.990271 -1.029360\n H 2.460677 1.933181 -0.114266"
  },
  {
    "path": "test/qm7/6501.xyz",
    "content": "14\ncharge = 0\n O 0.834058 0.065978 -0.063050\n C 2.048555 0.008873 -0.063627\n C 2.768834 -1.318859 -0.061126\n C 4.256768 -1.243016 -0.062373\n C 4.918771 -0.096131 -0.065321\n C 4.249862 1.231144 -0.067709\n N 2.810973 1.127874 -0.066612\n H 2.400337 -1.878214 -0.928019\n H 2.401607 -1.874246 0.808855\n H 4.804281 -2.180710 -0.060747\n H 6.003561 -0.080918 -0.066127\n H 4.580825 1.802386 -0.946367\n H 4.581915 1.806088 0.808122\n H 2.274351 1.981653 -0.068190"
  },
  {
    "path": "test/qm7/6502.xyz",
    "content": "14\ncharge = 0\n O 0.846529 -0.040625 0.431294\n C 2.026273 0.000177 0.161102\n C 2.761527 1.264087 -0.220807\n C 4.228600 1.277267 0.196397\n C 4.884255 -0.025117 -0.140129\n C 4.160199 -1.140536 -0.152531\n N 2.793809 -1.133949 0.116260\n H 2.201773 2.105505 0.186466\n H 2.691957 1.327314 -1.314051\n H 4.309827 1.461414 1.276505\n H 4.740761 2.110937 -0.289860\n H 5.945597 -0.073745 -0.344343\n H 4.582902 -2.115582 -0.360501\n H 2.303691 -1.999957 0.271108"
  },
  {
    "path": "test/qm7/6503.xyz",
    "content": "12\ncharge = 0\n O 0.936062 0.193515 -0.330923\n N 2.280036 0.135100 -0.112041\n C 3.115807 1.222143 -0.116523\n C 4.387760 0.734542 -0.004190\n C 4.319518 -0.685057 0.060823\n C 2.990926 -1.017951 -0.022441\n O 2.309424 -2.179924 -0.002309\n H 0.521893 0.042439 0.528325\n H 2.717641 2.217381 -0.213061\n H 5.285233 1.331210 0.031254\n H 5.142212 -1.375228 0.165006\n H 2.943286 -2.898870 0.056688"
  },
  {
    "path": "test/qm7/6504.xyz",
    "content": "12\ncharge = 0\n O 0.927535 -0.110536 0.030706\n C 2.275685 -0.033227 -0.060592\n C 2.974992 1.160863 -0.144501\n C 4.356430 1.110869 -0.233934\n C 4.983476 -0.124467 -0.236092\n N 4.316242 -1.271653 -0.155780\n C 2.997138 -1.225986 -0.070329\n H 0.552112 0.774582 0.027171\n H 2.449281 2.111671 -0.139989\n H 4.938510 2.022330 -0.301169\n H 6.064578 -0.196390 -0.305038\n H 2.461322 -2.169047 -0.005142"
  },
  {
    "path": "test/qm7/6505.xyz",
    "content": "18\ncharge = 0\n O 1.099847 0.042312 0.094751\n C 2.516969 -0.047599 0.044652\n C 2.983178 -1.452470 -0.321564\n C 2.588861 -1.818367 -1.746770\n C 3.049598 -0.737290 -2.719500\n N 2.602387 0.598852 -2.363506\n C 2.975643 0.952288 -1.008797\n H 0.770860 -0.642929 0.681846\n H 2.942544 0.240411 1.017430\n H 2.582995 -2.178584 0.396197\n H 4.074483 -1.488539 -0.217444\n H 1.500262 -1.917917 -1.812320\n H 3.015526 -2.787987 -2.022826\n H 2.710415 -0.960852 -3.734659\n H 4.147274 -0.721840 -2.752453\n H 1.593423 0.649663 -2.445588\n H 2.564309 1.936743 -0.771920\n H 4.068035 1.034203 -0.957918"
  },
  {
    "path": "test/qm7/6506.xyz",
    "content": "16\ncharge = 0\n O 1.120919 0.140542 0.356746\n C 2.307221 0.086380 0.144078\n C 3.060883 -1.218656 0.043206\n C 4.054580 -1.226989 -1.118254\n C 4.889849 0.046590 -1.124199\n N 4.093468 1.260315 -1.140232\n C 3.158279 1.331038 -0.028066\n H 2.340622 -2.036509 -0.010279\n H 3.613772 -1.328150 0.986496\n H 3.507231 -1.298891 -2.065295\n H 4.696798 -2.111602 -1.059333\n H 5.561420 0.061189 -1.986628\n H 5.526073 0.076372 -0.230367\n H 3.584571 1.325505 -2.014170\n H 2.500368 2.194110 -0.139234\n H 3.732337 1.473835 0.898431"
  },
  {
    "path": "test/qm7/6507.xyz",
    "content": "11\ncharge = 0\n O 1.026239 -0.187160 -0.117277\n C 2.355151 -0.063265 0.042075\n C 2.990918 1.177836 0.120287\n C 4.352451 1.159062 0.283301\n C 4.972111 -0.084253 0.355421\n N 4.305382 -1.223797 0.273669\n N 2.999352 -1.215024 0.117287\n H 0.623622 0.684799 -0.164014\n H 2.432380 2.106062 0.054956\n H 4.927108 2.074973 0.353651\n H 6.044276 -0.180423 0.483652"
  },
  {
    "path": "test/qm7/6508.xyz",
    "content": "15\ncharge = 0\n O 1.578581 0.262708 1.124420\n C 2.454046 0.147540 0.289590\n C 3.022314 -1.204342 -0.088602\n C 4.085007 -1.196750 -1.181351\n C 4.904396 0.078450 -1.090062\n N 4.063961 1.256226 -1.219476\n N 3.014268 1.240272 -0.291197\n H 2.178338 -1.852110 -0.333713\n H 3.434445 -1.595583 0.846998\n H 3.615689 -1.237245 -2.170832\n H 4.720925 -2.082981 -1.100707\n H 5.657996 0.130527 -1.879379\n H 5.425792 0.139045 -0.128984\n H 3.656586 1.260609 -2.151250\n H 2.766066 2.134224 0.103655"
  },
  {
    "path": "test/qm7/6509.xyz",
    "content": "13\ncharge = 0\n O 0.914888 -0.021497 0.399404\n C 2.097783 0.066569 0.161351\n C 2.802092 1.348222 -0.201795\n C 4.275745 1.309328 0.171821\n C 4.867294 -0.001280 -0.228877\n N 4.218935 -1.095471 -0.226021\n N 2.909317 -1.038766 0.155708\n H 2.268494 2.173153 0.268947\n H 2.686803 1.465369 -1.285715\n H 4.393033 1.418718 1.258835\n H 4.823246 2.137601 -0.281964\n H 5.910811 -0.076088 -0.518850\n H 2.454937 -1.935677 0.222377"
  },
  {
    "path": "test/qm7/6510.xyz",
    "content": "10\ncharge = 0\n O 1.088922 -0.042985 -0.238721\n C 2.266259 0.079669 -0.069693\n O 3.027620 -1.072674 0.035908\n N 4.376139 -1.090408 0.228970\n C 4.975737 0.039590 0.318216\n C 4.322109 1.309936 0.228406\n C 2.995985 1.329568 0.038543\n H 6.046083 -0.039853 0.471267\n H 4.904290 2.220199 0.314510\n H 2.414056 2.238470 -0.042085"
  },
  {
    "path": "test/qm7/6511.xyz",
    "content": "12\ncharge = 0\n O 1.046553 -0.162238 0.473911\n C 2.181016 -0.071131 0.116928\n C 2.857339 1.194424 -0.317781\n C 4.312219 1.192153 0.114425\n C 4.899774 -0.113112 -0.286388\n N 4.272265 -1.211994 -0.351630\n O 2.934664 -1.208096 0.076170\n H 2.288250 2.031897 0.082081\n H 2.792503 1.237967 -1.410596\n H 4.398226 1.308983 1.201640\n H 4.868696 2.015988 -0.335396\n H 5.941996 -0.194042 -0.583374"
  },
  {
    "path": "test/qm7/6512.xyz",
    "content": "14\ncharge = 0\n O 1.358195 0.184564 1.001881\n C 2.362757 0.042892 0.338516\n C 2.952257 -1.308236 0.004515\n C 3.992267 -1.292077 -1.109975\n C 4.827735 -0.035555 -1.015179\n O 3.986193 1.098171 -1.112808\n N 3.116958 1.126028 -0.017573\n H 2.119956 -1.979201 -0.210899\n H 3.397193 -1.661594 0.941224\n H 3.500812 -1.303370 -2.086850\n H 4.628218 -2.179675 -1.055882\n H 5.520551 0.060477 -1.852332\n H 5.392593 0.005775 -0.074457\n H 2.673494 2.030489 0.046230"
  },
  {
    "path": "test/qm7/6513.xyz",
    "content": "12\ncharge = 0\n O 1.391425 -0.177766 0.708516\n C 2.464871 -0.039591 0.189655\n C 3.198282 1.255004 -0.101683\n C 4.506615 0.839889 -0.766716\n C 4.466648 -0.674581 -0.826116\n O 5.297716 -1.416777 -1.272284\n N 3.269653 -1.069383 -0.259417\n H 3.335318 1.792079 0.838270\n H 2.562440 1.876607 -0.734142\n H 5.396135 1.139697 -0.210335\n H 4.622457 1.221319 -1.782507\n H 3.002650 -2.039195 -0.179340"
  },
  {
    "path": "test/qm7/6514.xyz",
    "content": "12\ncharge = 0\n O 0.929548 -0.185161 0.051592\n C 2.269140 0.007875 0.058771\n C 3.068119 1.110452 0.062772\n C 4.426169 0.636954 0.070186\n C 4.366453 -0.723375 0.070222\n O 5.295645 -1.707446 0.075431\n N 3.055772 -1.109288 0.063306\n H 0.501000 0.673834 0.049492\n H 2.742912 2.138917 0.060733\n H 5.320304 1.240283 0.074806\n H 6.165352 -1.301101 0.080397\n H 2.725196 -2.057444 0.061802"
  },
  {
    "path": "test/qm7/6515.xyz",
    "content": "12\ncharge = 0\n O 1.376031 -0.168287 1.028312\n C 2.404534 -0.092992 0.421991\n C 3.339394 1.037163 -0.026713\n C 4.209234 -0.088415 -0.655246\n N 3.218135 -1.032484 -0.146130\n C 4.373837 -0.061125 -2.097581\n C 4.522479 -0.041274 -3.288269\n H 3.809556 1.590730 0.784819\n H 2.893770 1.720238 -0.747631\n H 5.186504 -0.197768 -0.174698\n H 3.119554 -2.028077 -0.270546\n H 4.648982 -0.022009 -4.345218"
  },
  {
    "path": "test/qm7/6516.xyz",
    "content": "11\ncharge = 0\n O 1.262663 -0.023067 0.920295\n C 2.313719 0.055282 0.361284\n C 3.276629 1.185743 -0.027176\n C 4.173518 0.056877 -0.606148\n N 3.150096 -0.883768 -0.185485\n C 4.418857 0.108657 -2.043226\n N 4.624986 0.146232 -3.173385\n H 3.707165 1.728732 0.812426\n H 2.876748 1.877974 -0.766041\n H 5.130202 -0.062459 -0.089638\n H 3.078327 -1.884094 -0.290905"
  },
  {
    "path": "test/qm7/6517.xyz",
    "content": "16\ncharge = 0\n O 0.980250 0.092954 0.028776\n C 2.382257 -0.111186 -0.042821\n C 2.755156 -1.564377 -0.347183\n C 2.715836 -1.639520 -1.871405\n N 3.198653 -0.327994 -2.338612\n C 2.145216 0.667705 -2.472345\n C 2.953141 0.621756 -1.241903\n H 0.644787 -0.409492 0.775670\n H 2.856083 0.244134 0.879862\n H 2.101302 -2.285302 0.151577\n H 3.777363 -1.744821 -0.001138\n H 1.700658 -1.835298 -2.231822\n H 3.365987 -2.422452 -2.266333\n H 1.114317 0.337211 -2.397750\n H 2.333183 1.443439 -3.207692\n H 3.726412 1.362034 -1.065680"
  },
  {
    "path": "test/qm7/6518.xyz",
    "content": "14\ncharge = 0\n O 1.504169 0.235310 1.203663\n C 2.401263 0.066522 0.423397\n C 2.756375 -1.236538 -0.283671\n C 4.204224 -1.034639 -0.728106\n N 4.507037 0.411718 -0.701359\n C 3.573483 1.194199 -1.469150\n C 3.411003 1.077295 0.006076\n H 2.054984 -1.392775 -1.108261\n H 2.625125 -2.070387 0.405347\n H 4.417813 -1.425316 -1.724737\n H 4.890798 -1.515781 -0.028699\n H 2.853448 0.686685 -2.106166\n H 3.961482 2.125073 -1.867047\n H 3.630404 1.910314 0.662413"
  },
  {
    "path": "test/qm7/6519.xyz",
    "content": "12\ncharge = 0\n O 0.940700 -0.063792 -0.301384\n C 2.102359 0.103048 -0.022162\n C 2.912375 1.328916 -0.118401\n C 4.137088 1.058555 0.348684\n N 4.290987 -0.243049 0.881253\n C 4.287606 -1.252382 -0.178918\n C 3.041147 -0.919079 0.564734\n H 2.564780 2.258168 -0.545045\n H 5.009676 1.700293 0.341275\n H 4.793381 -2.183104 0.053028\n H 4.383424 -0.895508 -1.199480\n H 2.654668 -1.626356 1.288317"
  },
  {
    "path": "test/qm7/6520.xyz",
    "content": "13\ncharge = 0\n O 1.038692 -0.307105 -0.115887\n C 2.438650 -0.277193 -0.051677\n C 3.125149 -1.432117 -0.714671\n C 4.043998 -0.950119 -1.547847\n N 4.052726 0.452435 -1.564072\n C 3.005553 0.924068 -0.802979\n N 2.486828 2.074469 -0.700367\n H 0.758420 0.618456 -0.101452\n H 2.771629 -0.205401 0.998219\n H 2.955348 -2.470213 -0.477947\n H 4.766727 -1.487131 -2.146103\n H 4.450374 0.983722 -2.319773\n H 2.928825 2.771528 -1.294646"
  },
  {
    "path": "test/qm7/6521.xyz",
    "content": "15\ncharge = 0\n O 1.120192 0.302895 -0.026403\n C 2.508545 0.246174 0.061145\n C 3.138022 1.314086 0.944048\n C 4.454325 0.663282 1.372268\n N 4.107075 -0.745696 1.402514\n C 2.983414 -1.042346 0.700652\n N 2.321260 -2.115493 0.539374\n H 0.832104 -0.623700 -0.013354\n H 2.962697 0.288889 -0.944011\n H 2.490361 1.466803 1.810936\n H 3.281412 2.269704 0.440746\n H 4.791644 1.007020 2.352550\n H 5.255063 0.866608 0.649684\n H 4.707153 -1.448552 1.796163\n H 2.711022 -2.914095 1.032487"
  },
  {
    "path": "test/qm7/6522.xyz",
    "content": "12\ncharge = 0\n O 1.215552 -0.069788 0.835220\n C 2.290852 0.022154 0.324081\n C 3.058739 1.286134 0.016829\n C 4.363804 0.828228 -0.640033\n N 4.270064 -0.616921 -0.656018\n C 3.146955 -1.170192 -0.140352\n O 2.867264 -2.338816 -0.058418\n H 3.223356 1.839374 0.943487\n H 2.457346 1.923493 -0.634045\n H 5.239853 1.151937 -0.071322\n H 4.465389 1.219919 -1.655981\n H 4.997526 -1.201223 -1.034147"
  },
  {
    "path": "test/qm7/6523.xyz",
    "content": "12\ncharge = 0\n O 0.984957 -0.200438 -0.014093\n C 2.383600 -0.171557 0.065499\n C 3.076733 -1.304781 -0.620977\n C 3.997926 -0.795506 -1.436386\n N 3.982573 0.606448 -1.428501\n C 2.960811 1.062711 -0.642587\n O 2.556752 2.194745 -0.539686\n H 0.682431 0.706697 0.118975\n H 2.716560 -0.120677 1.117449\n H 2.907631 -2.350746 -0.420732\n H 4.724782 -1.313059 -2.045823\n H 4.458734 1.192075 -2.093459"
  },
  {
    "path": "test/qm7/6524.xyz",
    "content": "14\ncharge = 0\n O 0.969071 0.234091 -0.021710\n C 2.361733 0.168086 0.007939\n C 3.020933 1.208574 0.896793\n C 4.326054 0.525464 1.323551\n N 3.970269 -0.879260 1.298360\n C 2.844922 -1.147678 0.604639\n O 2.282999 -2.212788 0.466531\n H 0.662126 -0.680926 -0.089298\n H 2.778404 0.223592 -1.012597\n H 2.377414 1.368162 1.765415\n H 3.188781 2.166901 0.406707\n H 4.648366 0.832323 2.320429\n H 5.141651 0.742356 0.623578\n H 4.519776 -1.609408 1.718983"
  },
  {
    "path": "test/qm7/6525.xyz",
    "content": "12\ncharge = 0\n O 1.045720 0.042212 0.111993\n C 2.388366 0.112783 0.025538\n C 3.086756 1.313762 -0.018552\n C 4.468271 1.267658 -0.107593\n N 5.176919 0.145788 -0.154093\n C 4.489441 -0.992476 -0.110659\n C 3.111357 -1.072320 -0.021937\n H 0.676415 0.930306 0.136348\n H 2.567628 2.266550 0.015615\n H 5.033597 2.195411 -0.143320\n H 5.075837 -1.906830 -0.149129\n H 2.599793 -2.025943 0.010299"
  },
  {
    "path": "test/qm7/6526.xyz",
    "content": "18\ncharge = 0\n O 1.072107 0.095469 0.030668\n C 2.487101 0.006943 -0.066891\n C 2.937708 -1.391821 -0.475199\n C 2.523692 -1.715673 -1.900342\n N 3.061478 -0.707276 -2.795662\n C 2.518728 0.610011 -2.506195\n C 2.925463 1.028802 -1.103068\n H 0.767725 -0.589202 0.631808\n H 2.937377 0.263955 0.902707\n H 2.525990 -2.133800 0.218985\n H 4.028441 -1.445597 -0.397622\n H 1.422754 -1.777071 -1.949387\n H 2.920252 -2.692661 -2.189392\n H 2.870427 -0.958422 -3.756508\n H 1.419251 0.637256 -2.582755\n H 2.918273 1.321446 -3.233764\n H 2.490354 1.999972 -0.853499\n H 4.014589 1.123178 -1.059002"
  },
  {
    "path": "test/qm7/6527.xyz",
    "content": "16\ncharge = 0\n O 1.026888 0.103380 0.256382\n C 2.215837 0.078948 0.053797\n C 2.995707 -1.208947 -0.057845\n C 3.954173 -1.175881 -1.245214\n N 4.781074 0.010858 -1.168740\n C 3.995437 1.221441 -1.292140\n C 3.039481 1.333893 -0.107613\n H 2.294609 -2.042029 -0.121511\n H 3.584267 -1.316535 0.860819\n H 3.363793 -1.218156 -2.178161\n H 4.595333 -2.060443 -1.227770\n H 5.505454 -0.015406 -1.873622\n H 3.406228 1.247467 -2.226421\n H 4.666661 2.083426 -1.308890\n H 2.367424 2.187478 -0.204287\n H 3.632025 1.457015 0.806528"
  },
  {
    "path": "test/qm7/6528.xyz",
    "content": "14\ncharge = 0\n O 0.856545 -0.119238 -0.455668\n C 2.047483 -0.106425 -0.212802\n C 2.761956 1.187804 0.151015\n C 4.222382 1.170644 -0.256602\n N 4.860628 -0.024296 0.256137\n C 4.199724 -1.197957 0.123072\n C 2.877589 -1.292836 -0.156153\n H 2.677083 1.303895 1.238332\n H 2.235935 2.023111 -0.311993\n H 4.746961 2.048439 0.125486\n H 4.292949 1.185739 -1.354928\n H 5.864747 -0.057514 0.239262\n H 4.803735 -2.088203 0.269534\n H 2.406602 -2.260663 -0.260090"
  },
  {
    "path": "test/qm7/6529.xyz",
    "content": "11\ncharge = 0\n O 0.996841 -0.037885 0.177229\n C 2.327002 0.076205 0.078522\n C 2.977709 1.309184 0.011105\n C 4.351782 1.264908 -0.088162\n N 5.040176 0.125153 -0.119665\n C 4.307947 -0.976593 -0.048415\n N 2.988016 -1.065086 0.049054\n H 0.597783 0.837634 0.191900\n H 2.440931 2.250746 0.034850\n H 4.928611 2.184192 -0.145102\n H 4.846894 -1.920158 -0.072236"
  },
  {
    "path": "test/qm7/6530.xyz",
    "content": "13\ncharge = 0\n O 0.937894 -0.129954 0.405664\n C 2.103874 -0.068385 0.102135\n C 2.831970 1.177746 -0.323851\n C 4.310389 1.120409 0.035847\n N 4.960022 -0.115545 -0.358889\n C 4.243948 -1.153432 -0.302942\n N 2.903912 -1.191061 0.059632\n H 2.329153 2.040239 0.113603\n H 2.714047 1.248356 -1.412148\n H 4.437260 1.230956 1.121475\n H 4.841829 1.956847 -0.421657\n H 4.673062 -2.126171 -0.537572\n H 2.443129 -2.076706 0.202183"
  },
  {
    "path": "test/qm7/6531.xyz",
    "content": "10\ncharge = 0\n O 0.928563 0.168028 0.199485\n C 2.105195 0.014246 0.087634\n O 2.914768 1.166727 0.030599\n C 4.234624 1.070868 -0.093470\n N 4.921164 -0.001128 -0.174058\n C 4.198858 -1.169051 -0.125287\n C 2.857502 -1.210576 -0.001342\n H 4.708625 2.047435 -0.122144\n H 4.783299 -2.080551 -0.193833\n H 2.302803 -2.137897 0.035706"
  },
  {
    "path": "test/qm7/6532.xyz",
    "content": "12\ncharge = 0\n O 0.838823 -0.218598 -0.040674\n C 2.169977 -0.009470 0.017107\n C 2.909544 1.142055 0.001802\n O 2.343864 2.386543 -0.133737\n C 4.277688 0.765985 0.069044\n C 4.315287 -0.601266 0.129572\n N 3.022064 -1.062321 0.089132\n H 0.422769 0.645351 -0.131141\n H 2.625636 2.939160 0.599930\n H 5.130264 1.427173 0.065036\n H 5.147258 -1.281453 0.195458\n H 2.732017 -2.022669 0.102551"
  },
  {
    "path": "test/qm7/6533.xyz",
    "content": "11\ncharge = 0\n O 1.031073 -0.054447 0.216154\n C 2.246933 -0.002335 0.110882\n C 3.026962 1.212039 0.008483\n C 4.371426 1.126783 -0.103786\n N 4.992839 -0.072791 -0.121438\n N 4.366464 -1.241526 -0.033454\n C 3.079714 -1.211831 0.075520\n H 2.527882 2.171735 0.022784\n H 5.023689 1.988727 -0.184897\n H 5.992361 -0.140671 -0.204772\n H 2.584757 -2.175063 0.146225"
  },
  {
    "path": "test/qm7/6534.xyz",
    "content": "13\ncharge = 0\n O 0.893319 -0.073705 -0.363649\n C 2.072008 0.024816 -0.104645\n C 2.738725 1.340627 0.228161\n C 4.201619 1.273116 -0.157494\n N 4.792492 0.099905 0.447403\n N 4.211494 -1.080891 0.302583\n C 2.959165 -1.139805 -0.006980\n H 2.636553 1.494101 1.309351\n H 2.217915 2.153947 -0.277685\n H 4.753001 2.155262 0.172141\n H 4.286837 1.204346 -1.254240\n H 5.796501 0.028052 0.449558\n H 2.523781 -2.127681 -0.107416"
  },
  {
    "path": "test/qm7/6535.xyz",
    "content": "13\ncharge = 0\n O 1.082411 -0.147730 0.734803\n C 2.356039 0.010701 0.160067\n C 2.499313 1.225329 -0.739515\n C 3.811336 1.067911 -1.448298\n N 4.295805 -0.058276 -1.787845\n N 3.466568 -1.181272 -1.656824\n C 2.606212 -1.172970 -0.724242\n H 0.928639 0.573167 1.350398\n H 3.139953 0.043267 0.935756\n H 2.480700 2.160920 -0.176701\n H 1.667952 1.248174 -1.456729\n H 4.434916 1.937248 -1.645775\n H 1.973976 -2.050470 -0.603596"
  },
  {
    "path": "test/qm7/6536.xyz",
    "content": "15\ncharge = 0\n O 0.978307 0.127617 -0.374523\n C 2.343447 0.100500 0.023282\n C 3.080262 1.381120 -0.347059\n C 3.466425 1.308593 -1.810254\n N 4.332673 0.163715 -1.974720\n N 3.892326 -1.034970 -1.540728\n C 2.984839 -1.080243 -0.643814\n H 0.508079 0.726997 0.212295\n H 2.403529 -0.056361 1.110125\n H 3.984730 1.474853 0.262256\n H 2.447577 2.249924 -0.147816\n H 4.003831 2.201064 -2.136701\n H 2.551852 1.207453 -2.415393\n H 4.776518 0.066974 -2.873061\n H 2.680905 -2.072836 -0.325889"
  },
  {
    "path": "test/qm7/6537.xyz",
    "content": "12\ncharge = 0\n O 1.013787 0.288082 -0.345308\n N 2.367586 0.202295 -0.193098\n C 3.199660 1.264210 -0.201557\n C 4.482578 0.769836 -0.090276\n C 4.380155 -0.638207 -0.023805\n O 5.384825 -1.545572 0.089195\n C 3.050010 -0.979288 -0.094813\n H 0.649360 0.288950 0.549231\n H 2.821069 2.268472 -0.291744\n H 5.385881 1.360674 -0.065770\n H 6.222105 -1.076680 0.088894\n H 2.547473 -1.930573 -0.100539"
  },
  {
    "path": "test/qm7/6538.xyz",
    "content": "10\ncharge = 0\n O 1.030810 -0.154655 0.201299\n C 2.229292 -0.095270 0.091235\n C 2.976538 1.157850 0.003347\n C 4.303797 1.130033 -0.117132\n O 4.998839 -0.029494 -0.162126\n C 4.271654 -1.163514 -0.077934\n N 3.018094 -1.267398 0.037905\n H 2.441651 2.097038 0.037222\n H 4.953883 1.991904 -0.189987\n H 4.921842 -2.032697 -0.123438"
  },
  {
    "path": "test/qm7/6539.xyz",
    "content": "10\ncharge = 0\n O 1.002031 -0.070475 0.164087\n C 2.214015 0.002310 0.106364\n C 2.998945 1.208788 0.023002\n C 4.334957 1.096171 -0.032992\n O 5.009904 -0.054864 -0.017893\n N 4.340645 -1.250416 0.059804\n C 3.063848 -1.203938 0.115739\n H 2.523482 2.180118 0.006000\n H 5.020953 1.933015 -0.097219\n H 2.580808 -2.174908 0.176097"
  },
  {
    "path": "test/qm7/6540.xyz",
    "content": "12\ncharge = 0\n O 1.057583 -0.113314 -0.481130\n C 2.208968 0.015028 -0.144325\n C 2.859043 1.317699 0.224992\n C 4.328962 1.190895 -0.091047\n O 4.926531 0.082752 0.582081\n N 4.317058 -1.114092 0.437475\n C 3.104961 -1.149094 0.023633\n H 2.704241 1.483437 1.297503\n H 2.392132 2.142376 -0.315548\n H 4.909833 2.056930 0.224159\n H 4.474332 1.038579 -1.169276\n H 2.681758 -2.141595 -0.092126"
  },
  {
    "path": "test/qm7/6541.xyz",
    "content": "14\ncharge = 0\n O 0.980897 0.024677 -0.307492\n C 2.334097 0.013727 0.114772\n C 3.076743 1.286472 -0.252336\n C 3.476061 1.163552 -1.701269\n O 4.364680 0.069559 -1.887540\n N 3.948130 -1.133215 -1.392839\n C 3.005193 -1.155887 -0.538196\n H 0.493662 0.628970 0.259869\n H 2.385566 -0.155366 1.199808\n H 3.969209 1.396478 0.371226\n H 2.441905 2.161889 -0.091933\n H 4.021218 2.031366 -2.072448\n H 2.584177 1.003108 -2.320980\n H 2.718065 -2.155320 -0.224953"
  },
  {
    "path": "test/qm7/6542.xyz",
    "content": "16\ncharge = 0\n O 0.940122 0.018733 0.113339\n C 2.351321 -0.023540 0.074089\n C 2.994956 -1.098159 1.000349\n N 3.741086 -0.286492 1.985431\n C 4.361041 0.713126 1.045922\n C 2.927898 1.194980 0.777080\n C 2.727142 0.793283 2.248384\n H 0.597743 -0.775662 -0.302988\n H 2.700162 -0.096097 -0.963986\n H 3.680525 -1.769321 0.478905\n H 2.228462 -1.691709 1.503608\n H 4.944078 0.280405 0.227755\n H 4.965185 1.430426 1.602958\n H 2.675090 2.172371 0.366399\n H 1.744089 0.444686 2.567448\n H 3.132930 1.517569 2.955807"
  },
  {
    "path": "test/qm7/6543.xyz",
    "content": "14\ncharge = 0\n O 1.054664 0.073700 -0.008356\n C 2.250815 0.123915 -0.036133\n C 3.277192 -1.016403 -0.010437\n N 4.545117 -0.258836 -0.069418\n C 4.196880 0.756650 -1.122184\n C 3.174265 1.317878 -0.105877\n C 4.240569 0.841608 0.908875\n H 3.170982 -1.683621 -0.868367\n H 3.209096 -1.609380 0.904030\n H 3.837645 0.345430 -2.068321\n H 5.040525 1.426774 -1.292992\n H 2.722447 2.306292 -0.137497\n H 3.923031 0.511447 1.900585\n H 5.089573 1.522126 0.986772"
  },
  {
    "path": "test/qm7/6544.xyz",
    "content": "12\ncharge = 0\n O 1.122267 -0.036668 0.468499\n C 2.287023 -0.040131 0.254803\n C 3.361731 1.008740 0.015494\n N 4.262019 -0.074809 -0.417434\n C 3.364444 -1.141889 0.078746\n C 3.098469 -2.251753 -0.806726\n C 2.848021 -3.172837 -1.533720\n H 3.632822 1.518919 0.949124\n H 3.141213 1.758022 -0.749155\n H 5.177323 -0.072431 0.010629\n H 3.628814 -1.518974 1.078967\n H 2.628464 -3.985699 -2.184916"
  },
  {
    "path": "test/qm7/6545.xyz",
    "content": "16\ncharge = 0\n O 1.025345 0.596175 0.050526\n C 2.379767 0.279752 0.135946\n C 3.223110 0.961274 1.247811\n N 3.898103 -0.322921 1.464206\n C 2.780337 -1.042882 0.844638\n C 3.012899 0.409858 -1.206386\n C 2.383596 0.771456 -2.313891\n H 0.637303 0.506167 0.924366\n H 2.566485 1.275205 2.073597\n H 3.871891 1.794429 0.966879\n H 4.108401 -0.562349 2.423503\n H 1.987843 -1.344061 1.546678\n H 3.055958 -1.898817 0.223837\n H 4.074533 0.177689 -1.217734\n H 1.325810 1.003974 -2.308644\n H 2.913798 0.843760 -3.256124"
  },
  {
    "path": "test/qm7/6546.xyz",
    "content": "14\ncharge = 0\n O 0.917076 -0.011074 0.257368\n C 2.311410 -0.010867 0.136762\n C 3.115547 1.038664 0.952183\n N 4.081831 -0.010787 1.290183\n C 3.115855 -1.060409 0.951845\n C 2.643025 -0.010606 -1.278130\n C 2.944231 -0.010419 -2.438806\n H 0.701881 -0.011596 1.194673\n H 2.504188 1.392388 1.795841\n H 3.522323 1.896601 0.413924\n H 4.425052 -0.010898 2.240620\n H 2.504622 -1.414589 1.795408\n H 3.522877 -1.918046 0.413298\n H 3.205582 -0.010251 -3.470478"
  },
  {
    "path": "test/qm7/6547.xyz",
    "content": "16\ncharge = 0\n O 1.018871 -0.166789 0.439248\n C 2.375627 0.084201 0.224629\n C 3.051878 1.241775 0.977271\n N 4.193534 0.344050 1.213501\n C 3.336190 -0.838928 0.999935\n C 3.965480 -1.991367 0.308423\n C 3.779181 -3.260345 0.645348\n H 0.513298 0.159537 -0.307463\n H 2.625700 0.097463 -0.841227\n H 2.471263 1.487932 1.875734\n H 3.287847 2.158055 0.429515\n H 4.628286 0.405874 2.124851\n H 2.815279 -1.174180 1.908809\n H 4.605959 -1.734872 -0.533196\n H 3.153276 -3.533163 1.489659\n H 4.238051 -4.071052 0.091263"
  },
  {
    "path": "test/qm7/6548.xyz",
    "content": "14\ncharge = 0\n O 0.914504 0.236058 0.114061\n C 2.301524 0.129062 0.092349\n C 3.040793 1.079640 1.031025\n N 3.978484 -0.015089 1.335777\n C 2.978193 -1.010363 0.905410\n C 3.466076 -2.187482 0.216622\n C 3.839655 -3.162702 -0.377000\n H 0.547486 -0.301632 -0.592199\n H 2.707165 0.161568 -0.923249\n H 2.382830 1.362612 1.862613\n H 3.498128 1.973653 0.603100\n H 4.271897 -0.094038 2.300653\n H 2.285419 -1.309091 1.705421\n H 4.183246 -4.024788 -0.898094"
  },
  {
    "path": "test/qm7/6549.xyz",
    "content": "11\ncharge = 0\n O 1.142745 -0.108778 0.432311\n C 2.296575 -0.101077 0.178066\n C 3.367718 0.947223 -0.072274\n N 4.261679 -0.133311 -0.528139\n C 3.374382 -1.202220 -0.046694\n C 3.083967 -2.269836 -0.985937\n N 2.835167 -3.115811 -1.723284\n H 3.656941 1.452464 0.858005\n H 3.133142 1.699010 -0.829970\n H 5.186941 -0.140135 -0.123206\n H 3.646843 -1.643110 0.922732"
  },
  {
    "path": "test/qm7/6550.xyz",
    "content": "13\ncharge = 0\n O 0.786180 0.035809 0.101049\n C 2.177590 0.036206 0.055589\n C 2.966158 1.086127 0.881904\n N 3.929693 0.036471 1.220753\n C 2.966719 -1.013594 0.881624\n C 2.567734 0.036501 -1.352180\n N 2.903049 0.036620 -2.450788\n H 0.517253 0.036310 1.024476\n H 2.336616 1.426935 1.717221\n H 3.374126 1.951497 0.357067\n H 4.284302 0.036442 2.166799\n H 2.337266 -1.354891 1.716811\n H 3.375092 -1.878634 0.356565"
  },
  {
    "path": "test/qm7/6551.xyz",
    "content": "15\ncharge = 0\n O 0.975958 0.016770 0.521640\n C 2.309652 0.068312 0.103964\n C 3.207710 1.137749 0.777585\n N 3.938700 0.054996 1.418437\n C 3.161508 -1.005271 0.800896\n C 5.211973 0.014925 1.879482\n N 5.927834 -1.004634 2.140634\n H 0.471696 0.682103 0.046522\n H 2.388969 0.055721 -0.987133\n H 2.664647 1.787354 1.471485\n H 3.805399 1.746363 0.090475\n H 2.590218 -1.620192 1.502557\n H 3.741942 -1.652584 0.133584\n H 5.633263 1.009960 2.047704\n H 5.423011 -1.871701 1.953878"
  },
  {
    "path": "test/qm7/6553.xyz",
    "content": "14\ncharge = 0\n O 0.988291 0.172416 0.053434\n C 2.362044 0.037517 0.042098\n C 3.243778 0.982285 0.902716\n N 4.109244 -0.162874 1.195782\n C 3.038796 -1.101919 0.851220\n C 2.859568 0.023616 -1.382220\n O 2.166415 0.115638 -2.352395\n H 0.687673 0.179387 0.966104\n H 2.656885 1.349961 1.757212\n H 3.733092 1.829856 0.414679\n H 4.481005 -0.222597 2.133738\n H 2.387479 -1.389708 1.689503\n H 3.356120 -2.003508 0.319797\n H 3.963231 -0.083259 -1.451669"
  },
  {
    "path": "test/qm7/6554.xyz",
    "content": "14\ncharge = 0\n O 1.048054 0.053008 0.359257\n C 2.391898 0.075350 -0.018685\n C 3.296290 1.153662 0.638266\n N 4.113073 0.067169 1.154609\n C 3.226134 -0.993359 0.708319\n C 5.232813 0.017464 1.890001\n O 5.749331 -1.002904 2.290031\n H 0.550397 0.653207 -0.201370\n H 2.506436 0.038434 -1.106256\n H 2.769147 1.719125 1.413481\n H 3.813555 1.838441 -0.039157\n H 2.675863 -1.472563 1.523014\n H 3.704901 -1.756188 0.091676\n H 5.649899 1.025064 2.087413"
  },
  {
    "path": "test/qm7/6555.xyz",
    "content": "14\ncharge = 0\n O 1.080278 0.073200 0.032383\n C 2.473924 0.108246 0.076057\n C 3.175766 1.066463 1.058687\n N 4.070022 -0.039334 1.427632\n C 3.113630 -1.013273 0.916788\n C 3.640755 -2.219998 0.204296\n O 4.776793 -2.600602 0.232510\n H 0.770242 0.652666 -0.667486\n H 2.914272 0.158643 -0.925721\n H 2.469166 1.368727 1.842406\n H 3.678268 1.947801 0.651888\n H 4.327297 -0.121348 2.400842\n H 2.353771 -1.357029 1.640407\n H 2.863227 -2.767261 -0.377089"
  },
  {
    "path": "test/qm7/6556.xyz",
    "content": "15\ncharge = 0\n O 0.983937 -0.166495 0.610599\n C 2.250733 0.024441 0.050815\n C 3.090448 1.225096 0.544318\n N 4.190451 0.291593 0.748463\n C 3.319223 -0.884383 0.665867\n N 5.115860 0.518994 1.683125\n C 5.675889 -0.471008 2.254977\n H 0.350826 0.388185 0.148136\n H 2.224374 -0.044309 -1.041400\n H 2.688486 1.622933 1.483398\n H 3.299762 2.039389 -0.153449\n H 3.007398 -1.245521 1.655933\n H 3.697129 -1.716865 0.068591\n H 6.452795 -0.257357 2.978947\n H 5.428598 -1.512685 2.040690"
  },
  {
    "path": "test/qm7/6557.xyz",
    "content": "16\ncharge = 0\n O 1.022907 0.275660 0.054283\n C 2.409648 0.012792 -0.100774\n C 2.709388 -1.460124 -0.413695\n N 2.689310 -1.604569 -1.867265\n C 3.093663 -0.327924 -2.407925\n C 2.050420 0.733771 -2.546899\n C 2.935684 0.718349 -1.336453\n H 0.721647 -0.175105 0.847064\n H 2.953273 0.351775 0.790540\n H 2.005695 -2.149151 0.062520\n H 3.712585 -1.703476 -0.043416\n H 1.759564 -1.845156 -2.184104\n H 3.953913 -0.322752 -3.068810\n H 1.013518 0.452771 -2.410233\n H 2.221487 1.523266 -3.269460\n H 3.660568 1.512283 -1.213263"
  },
  {
    "path": "test/qm7/6558.xyz",
    "content": "14\ncharge = 0\n O 1.652296 0.278919 1.070543\n C 2.580315 0.076227 0.334961\n C 2.942467 -1.270037 -0.279945\n N 4.337868 -1.150383 -0.674613\n C 4.681056 0.248157 -0.769775\n C 3.826150 1.142861 -1.596902\n C 3.611165 1.052397 -0.094906\n H 2.247189 -1.462081 -1.110006\n H 2.788971 -2.059260 0.459975\n H 4.540626 -1.643109 -1.533740\n H 5.727653 0.489223 -0.625189\n H 3.081430 0.702537 -2.250258\n H 4.243745 2.078322 -1.948065\n H 3.798380 1.919316 0.522931"
  },
  {
    "path": "test/qm7/6559.xyz",
    "content": "16\ncharge = 0\n O 0.974487 -0.121921 -0.030613\n C 2.377837 -0.063658 0.021409\n C 2.963779 1.024262 0.920776\n N 4.308469 0.522436 1.133051\n C 4.181565 -0.906277 1.412736\n C 2.961862 -1.313958 0.627256\n C 2.432176 -2.522394 0.534186\n H 0.665303 0.548478 -0.643906\n H 2.798036 0.062114 -0.987464\n H 2.345926 1.081882 1.832586\n H 2.982378 2.009926 0.448219\n H 4.806830 1.019349 1.857103\n H 4.014245 -1.125555 2.479311\n H 5.081348 -1.445278 1.102430\n H 2.882561 -3.381213 1.020043\n H 1.514909 -2.680492 -0.020234"
  },
  {
    "path": "test/qm7/6560.xyz",
    "content": "16\ncharge = 0\n O 0.999432 -0.035906 0.858554\n C 2.196123 0.019391 0.105613\n C 3.140414 1.146903 0.575819\n N 4.279983 0.449206 1.173356\n C 3.775877 -0.837487 1.639440\n C 2.986880 -1.258201 0.412080\n O 3.850162 -1.588310 -0.650509\n H 0.506113 0.774813 0.712925\n H 1.982377 0.074135 -0.966682\n H 2.593179 1.772146 1.295469\n H 3.473434 1.788125 -0.244998\n H 4.747953 0.988369 1.887315\n H 3.106531 -0.768435 2.509545\n H 4.592838 -1.525859 1.865139\n H 2.315376 -2.100501 0.577734\n H 4.581638 -0.959678 -0.596900"
  },
  {
    "path": "test/qm7/6561.xyz",
    "content": "14\ncharge = 0\n O 1.023469 -0.068349 0.077079\n C 2.417889 -0.015802 0.083450\n C 3.048099 1.048216 0.976931\n N 4.387540 0.513702 1.175441\n C 4.235816 -0.901270 1.466143\n C 3.019572 -1.301488 0.654958\n O 2.584799 -2.407018 0.516617\n H 0.690274 0.465833 -0.645817\n H 2.836469 0.080969 -0.929412\n H 2.446219 1.120422 1.897958\n H 3.088377 2.034698 0.510668\n H 4.908697 1.011249 1.882238\n H 4.003126 -1.132016 2.519555\n H 5.111651 -1.488744 1.181512"
  },
  {
    "path": "test/qm7/6562.xyz",
    "content": "14\ncharge = 0\n O 1.000797 -0.073262 0.190917\n C 2.208805 -0.049373 0.107202\n C 2.980165 1.242581 -0.091387\n N 4.331359 1.223706 0.436162\n C 5.092281 0.085971 -0.035313\n C 4.352951 -1.214120 0.002132\n C 3.024507 -1.274223 0.123417\n H 2.411084 2.061968 0.350593\n H 3.021450 1.433411 -1.172776\n H 4.292383 1.198950 1.448136\n H 6.012624 0.007571 0.550793\n H 5.420552 0.273687 -1.069480\n H 4.937015 -2.127955 -0.084324\n H 2.487847 -2.215421 0.176830"
  },
  {
    "path": "test/qm7/6563.xyz",
    "content": "16\ncharge = 0\n O 1.057079 -0.022965 0.596926\n C 2.406585 0.109854 0.182270\n C 2.625467 1.339373 -0.695869\n N 3.916481 1.342567 -1.353992\n C 4.104380 0.182087 -2.208327\n C 3.525081 -1.090746 -1.669896\n C 2.763409 -1.124372 -0.583415\n H 0.835391 0.731425 1.149089\n H 3.056252 0.182721 1.071656\n H 2.520084 2.258203 -0.109268\n H 1.839407 1.348615 -1.458840\n H 4.652504 1.373492 -0.659311\n H 5.175686 0.059535 -2.396741\n H 3.656155 0.385242 -3.191962\n H 3.729489 -2.004374 -2.222057\n H 2.345931 -2.056167 -0.214651"
  },
  {
    "path": "test/qm7/6564.xyz",
    "content": "11\ncharge = 0\n O 1.141492 -0.025440 0.104622\n C 2.478332 0.052845 -0.006719\n C 3.157433 1.276746 -0.062943\n N 4.469677 1.330989 -0.172181\n C 5.119406 0.171214 -0.226549\n C 4.438316 -1.032681 -0.170132\n N 3.116343 -1.096595 -0.060102\n H 0.769082 0.861269 0.135787\n H 2.617359 2.221293 -0.017710\n H 6.199723 0.205964 -0.316482\n H 4.970736 -1.978414 -0.214680"
  },
  {
    "path": "test/qm7/6565.xyz",
    "content": "15\ncharge = 0\n O 1.380908 0.031954 0.998161\n C 2.348317 -0.021806 0.264300\n C 3.012768 -1.344306 -0.079088\n N 3.945246 -1.339866 -1.189450\n C 4.800512 -0.173123 -1.142336\n C 4.017686 1.126387 -1.204000\n N 2.921692 1.090914 -0.258761\n H 2.216344 -2.068544 -0.254757\n H 3.530315 -1.673302 0.830491\n H 3.440196 -1.363376 -2.067316\n H 5.519473 -0.208392 -1.964249\n H 5.372375 -0.213785 -0.208554\n H 3.640718 1.280542 -2.225091\n H 4.669420 1.974120 -0.968574\n H 2.435550 1.947471 -0.041475"
  },
  {
    "path": "test/qm7/6566.xyz",
    "content": "10\ncharge = 0\n O 1.088909 0.151225 0.250063\n C 2.274074 0.064216 0.130439\n O 3.033145 1.215158 0.048794\n C 4.364455 1.141569 -0.085699\n C 5.009560 -0.032354 -0.146118\n N 4.329785 -1.222924 -0.072307\n C 3.054005 -1.173326 0.056664\n H 4.834020 2.115498 -0.137310\n H 6.084585 -0.073923 -0.254800\n H 2.483553 -2.095938 0.118294"
  },
  {
    "path": "test/qm7/6567.xyz",
    "content": "14\ncharge = 0\n O 1.338867 0.123633 0.724284\n C 2.317131 0.042499 0.038688\n C 3.021617 -1.280898 -0.202184\n N 4.030949 -1.325488 -1.239080\n C 4.815971 -0.109724 -1.216295\n C 3.950384 1.112989 -1.399361\n O 2.850096 1.159549 -0.485249\n H 2.248087 -2.027557 -0.384095\n H 3.476860 -1.545042 0.760816\n H 3.594373 -1.437809 -2.146334\n H 5.576162 -0.138277 -2.001233\n H 5.343308 -0.059489 -0.256961\n H 3.540079 1.138189 -2.415806\n H 4.507926 2.038226 -1.236799"
  },
  {
    "path": "test/qm7/6568.xyz",
    "content": "11\ncharge = 0\n O 1.051459 -0.025616 -0.066808\n C 2.397967 0.054906 -0.064330\n C 3.111581 1.245628 -0.061245\n N 4.436125 1.272412 -0.058886\n C 5.052697 0.098808 -0.059623\n N 4.471639 -1.094435 -0.062489\n C 3.148120 -1.115559 -0.064835\n H 0.669981 0.857852 -0.066014\n H 2.592984 2.204826 -0.060668\n H 6.138209 0.115886 -0.057695\n H 2.651438 -2.082187 -0.067198"
  },
  {
    "path": "test/qm7/6569.xyz",
    "content": "13\ncharge = 0\n O 0.830109 0.041005 -0.052436\n C 2.033917 0.036088 -0.039410\n C 2.780301 1.354876 -0.028201\n N 4.209435 1.190511 -0.012874\n C 4.813249 -0.028267 -0.008907\n N 4.270035 -1.174403 -0.017455\n C 2.830281 -1.246735 -0.033626\n H 2.425667 1.908650 0.849185\n H 2.445004 1.912657 -0.910638\n H 4.789825 2.009456 -0.004618\n H 5.902290 0.029330 0.003316\n H 2.480193 -1.827434 0.828980\n H 2.499495 -1.823244 -0.906605"
  },
  {
    "path": "test/qm7/6570.xyz",
    "content": "15\ncharge = 0\n O 1.100741 0.004987 0.765894\n C 2.355833 0.068278 0.123897\n C 2.456907 1.289887 -0.780080\n N 3.681649 1.188399 -1.535137\n C 4.103128 -0.040516 -1.961161\n N 3.639408 -1.173047 -1.625533\n C 2.518329 -1.193510 -0.705490\n H 1.063928 0.680657 1.447487\n H 3.169734 0.114617 0.860919\n H 2.470006 2.207718 -0.183952\n H 1.568002 1.319040 -1.424335\n H 4.017449 1.995451 -2.029645\n H 4.951440 -0.004012 -2.645636\n H 2.628960 -2.051754 -0.037242\n H 1.589004 -1.361302 -1.264184"
  },
  {
    "path": "test/qm7/6571.xyz",
    "content": "15\ncharge = 0\n O 1.075946 0.042770 0.030702\n C 2.480432 0.049506 0.096710\n C 3.063035 1.179599 0.956666\n N 4.313531 0.602584 1.389048\n C 4.286595 -0.773231 1.434989\n N 5.144188 -1.584960 1.900962\n C 2.989484 -1.199784 0.795588\n H 0.787269 0.748280 -0.553180\n H 2.915493 0.111190 -0.909462\n H 2.373069 1.387264 1.786303\n H 3.220022 2.104203 0.394018\n H 4.959389 1.116599 1.963986\n H 5.938917 -1.097940 2.313073\n H 2.281944 -1.477369 1.583819\n H 3.123075 -2.061012 0.143979"
  },
  {
    "path": "test/qm7/6572.xyz",
    "content": "12\ncharge = 0\n O 1.210002 0.034138 0.751355\n C 2.318012 0.035568 0.298528\n C 3.134911 1.293782 0.021362\n N 4.367088 0.773957 -0.505833\n C 4.458010 -0.581961 -0.604172\n O 5.410655 -1.193492 -1.021225\n C 3.151103 -1.158787 -0.095876\n H 3.263674 1.856935 0.952255\n H 2.593646 1.930924 -0.686707\n H 5.139908 1.349836 -0.795806\n H 3.320082 -1.823046 0.754981\n H 2.655807 -1.749864 -0.869863"
  },
  {
    "path": "test/qm7/6573.xyz",
    "content": "14\ncharge = 0\n O 0.982037 -0.083669 0.067306\n C 2.387797 -0.078132 0.071406\n C 3.003736 1.063281 0.900377\n N 4.236749 0.474402 1.358890\n C 4.241157 -0.888461 1.364647\n O 5.122559 -1.591382 1.797365\n C 2.929035 -1.328253 0.740399\n H 0.666955 0.631051 -0.491702\n H 2.776737 -0.017457 -0.953497\n H 2.324723 1.315653 1.725004\n H 3.181723 1.964754 0.307825\n H 4.959281 0.983940 1.839635\n H 2.253120 -1.636929 1.544753\n H 3.071681 -2.177099 0.074092"
  },
  {
    "path": "test/qm7/6574.xyz",
    "content": "12\ncharge = 0\n O 0.859668 -0.003064 -0.069783\n C 2.216714 0.047727 -0.063332\n C 3.053331 1.138666 -0.057078\n N 4.337865 0.672203 -0.052081\n C 4.339857 -0.694409 -0.055010\n C 3.029485 -1.110329 -0.062025\n O 2.520382 -2.369290 -0.067107\n H 0.514026 0.892390 -0.069425\n H 2.828496 2.192985 -0.055866\n H 5.157216 1.247262 -0.047018\n H 5.254943 -1.264277 -0.051956\n H 3.244996 -2.998763 -0.065118"
  },
  {
    "path": "test/qm7/6575.xyz",
    "content": "12\ncharge = 0\n O 1.069138 -0.039232 -0.003093\n C 2.411541 0.106788 0.003684\n C 3.227905 1.212332 0.008528\n C 4.560030 0.706066 0.014760\n O 5.709578 1.430600 0.020960\n C 4.511691 -0.657811 0.013530\n N 3.168623 -1.005330 0.006631\n H 0.665532 0.831669 -0.004220\n H 2.915609 2.245918 0.007701\n H 5.485154 2.363045 0.020677\n H 5.295334 -1.394442 0.016876\n H 2.800084 -1.938103 0.004145"
  },
  {
    "path": "test/qm7/6576.xyz",
    "content": "11\ncharge = 0\n O 0.881801 0.006324 -0.504990\n C 2.039128 0.064524 -0.183619\n C 2.945722 1.247335 -0.205079\n N 4.116666 0.988828 0.228066\n N 4.159083 -0.320433 0.764058\n C 4.217628 -1.283269 -0.315149\n C 2.919027 -0.995760 0.376307\n H 2.695105 2.219311 -0.613003\n H 4.707916 -2.223869 -0.091565\n H 4.369223 -0.885730 -1.313156\n H 2.503000 -1.732660 1.051131"
  },
  {
    "path": "test/qm7/6577.xyz",
    "content": "13\ncharge = 0\n O 1.053479 0.279978 -0.321071\n C 2.438550 0.117796 -0.077422\n C 3.055480 1.273113 0.675040\n N 3.402297 1.021555 1.870130\n N 3.070895 -0.315847 2.205364\n C 3.962763 -1.231177 1.488858\n C 2.615299 -0.958974 0.954147\n H 0.934533 0.919728 -1.027721\n H 2.970065 -0.084846 -1.016783\n H 3.214054 2.264942 0.261420\n H 4.152928 -2.175879 1.985582\n H 4.819038 -0.776401 1.001350\n H 1.825219 -1.693797 1.048806"
  },
  {
    "path": "test/qm7/6578.xyz",
    "content": "13\ncharge = 0\n O 0.871633 0.114121 -0.112798\n C 2.074176 0.076980 -0.093358\n C 2.860541 1.369205 -0.076793\n N 4.290619 1.200632 -0.053432\n N 4.950003 0.045370 -0.046737\n C 4.321604 -1.063406 -0.060488\n C 2.834825 -1.220776 -0.084747\n H 2.507645 1.929777 0.798523\n H 2.536833 1.934454 -0.960364\n H 4.882594 2.008612 -0.041642\n H 4.940778 -1.954034 -0.053433\n H 2.479822 -1.798449 0.777567\n H 2.507629 -1.793705 -0.961099"
  },
  {
    "path": "test/qm7/6579.xyz",
    "content": "15\ncharge = 0\n O 1.036762 -0.071791 0.645512\n C 2.342323 -0.036283 0.109150\n C 2.549567 1.142426 -0.828110\n N 3.889929 1.061301 -1.365237\n N 4.238609 -0.083295 -2.014826\n C 3.637123 -1.161665 -1.704468\n C 2.554567 -1.313623 -0.676954\n H 0.929186 0.671881 1.244272\n H 3.090408 0.030200 0.910274\n H 2.446223 2.090703 -0.292844\n H 1.778724 1.100537 -1.613986\n H 4.177220 1.857858 -1.910359\n H 3.976430 -2.050585 -2.228995\n H 2.792201 -2.145347 -0.006704\n H 1.610837 -1.579917 -1.167825"
  },
  {
    "path": "test/qm7/6580.xyz",
    "content": "14\ncharge = 0\n O 1.549632 0.127906 1.052248\n C 2.502344 0.107771 0.299877\n C 3.175408 -1.202282 -0.065687\n O 4.052524 -1.144404 -1.163919\n C 4.923356 -0.046794 -1.056930\n C 4.145641 1.243607 -1.173958\n N 3.055158 1.226772 -0.223737\n H 2.390736 -1.920343 -0.303342\n H 3.694915 -1.558373 0.837060\n H 5.649085 -0.128612 -1.867356\n H 5.464492 -0.078108 -0.098935\n H 3.770979 1.353229 -2.198922\n H 4.802360 2.092747 -0.961892\n H 2.566461 2.082374 -0.009698"
  },
  {
    "path": "test/qm7/6581.xyz",
    "content": "12\ncharge = 0\n O 0.935657 0.045442 0.003774\n C 2.146171 0.012436 0.008623\n C 2.934360 1.311040 -0.002870\n O 4.353979 1.241933 0.003283\n C 4.937003 0.024272 0.018906\n C 4.271210 -1.123872 0.029125\n N 2.871045 -1.127783 0.023969\n H 2.609677 1.883570 0.871317\n H 2.616347 1.863914 -0.892036\n H 6.015850 0.078305 0.022326\n H 4.772022 -2.078770 0.041545\n H 2.354280 -1.991896 0.031638"
  },
  {
    "path": "test/qm7/6582.xyz",
    "content": "12\ncharge = 0\n O 0.866193 0.121432 -0.123081\n C 2.066546 0.047805 -0.107064\n C 2.893850 1.304507 -0.096281\n O 4.317632 1.197294 -0.076884\n N 4.947691 -0.009633 -0.069069\n C 4.281740 -1.088905 -0.078279\n C 2.801586 -1.256947 -0.097735\n H 2.595038 1.885917 0.782210\n H 2.618944 1.885299 -0.982970\n H 4.907004 -1.977210 -0.070435\n H 2.462416 -1.835858 0.769092\n H 2.485260 -1.835501 -0.973393"
  },
  {
    "path": "test/qm7/6583.xyz",
    "content": "14\ncharge = 0\n O 1.151184 0.008992 0.719272\n C 2.468452 -0.005277 0.215559\n C 2.732209 1.154666 -0.723640\n O 4.054495 1.117307 -1.233948\n N 4.439385 -0.062676 -1.829735\n C 3.785041 -1.116003 -1.553033\n C 2.653878 -1.269981 -0.587269\n H 1.058046 0.749194 1.324968\n H 3.203149 0.029446 1.031197\n H 2.650290 2.119915 -0.218956\n H 2.010203 1.122863 -1.550862\n H 4.151847 -1.997547 -2.072016\n H 2.841973 -2.133364 0.056938\n H 1.725160 -1.483635 -1.128885"
  },
  {
    "path": "test/qm7/6584.xyz",
    "content": "14\ncharge = 0\n O 1.198077 -0.111958 0.103179\n C 2.401027 -0.048932 0.076393\n N 3.323352 -1.054670 0.112605\n C 4.620590 -0.374652 0.050650\n C 4.357384 0.662039 -1.061826\n C 3.331141 1.170398 -0.007380\n C 4.398682 0.776005 1.054814\n H 3.143962 -2.039607 0.168920\n H 5.476549 -1.045501 0.070073\n H 3.975822 0.287374 -2.012831\n H 5.181720 1.361158 -1.210267\n H 2.843801 2.139872 -0.050070\n H 4.055190 0.506378 2.054658\n H 5.226704 1.485286 1.095173"
  },
  {
    "path": "test/qm7/6585.xyz",
    "content": "13\ncharge = 0\n O 1.769075 0.133381 1.324128\n C 2.443511 0.100730 0.323295\n N 2.883152 -1.028807 -0.342364\n C 3.899900 -0.709241 -1.287803\n C 5.125689 0.022663 -0.805151\n C 3.932051 0.788480 -1.314999\n N 2.930684 1.185467 -0.382571\n H 2.873668 -1.895164 0.167893\n H 3.934457 -1.297904 -2.195643\n H 5.996449 -0.007713 -1.448639\n H 5.328370 0.037641 0.259326\n H 3.991122 1.341787 -2.243575\n H 2.958772 2.069379 0.095903"
  },
  {
    "path": "test/qm7/6586.xyz",
    "content": "12\ncharge = 0\n O 1.673964 0.202156 1.201229\n C 2.432041 0.079840 0.286656\n N 2.941902 -1.076630 -0.246701\n C 3.953018 -0.819001 -1.210700\n C 5.131239 0.008796 -0.758154\n C 3.912828 0.669081 -1.319161\n O 2.948845 1.135388 -0.412500\n H 2.893194 -1.915696 0.304225\n H 4.012720 -1.478159 -2.067097\n H 6.009684 0.004622 -1.391671\n H 5.317815 0.094712 0.305816\n H 3.928550 1.218792 -2.249442"
  },
  {
    "path": "test/qm7/6587.xyz",
    "content": "12\ncharge = 0\n O 1.111904 0.096837 0.478226\n C 2.248438 0.034043 0.118861\n N 3.154654 0.956616 -0.302398\n C 4.238498 0.023392 -0.565548\n C 3.306272 -1.102985 -0.040864\n C 2.983815 -2.182592 -0.937550\n C 2.707795 -3.073200 -1.693274\n H 3.070919 1.952152 -0.433319\n H 5.135926 0.191447 0.033479\n H 4.498713 -0.077205 -1.620421\n H 3.611171 -1.480377 0.938476\n H 2.456285 -3.864717 -2.358857"
  },
  {
    "path": "test/qm7/6588.xyz",
    "content": "11\ncharge = 0\n O 1.120691 0.120322 0.512733\n C 2.246863 0.057288 0.130640\n N 3.164832 0.971172 -0.280032\n C 4.234076 0.029055 -0.571570\n C 3.287814 -1.094076 -0.073577\n C 2.939515 -2.123213 -1.022000\n N 2.669755 -2.934001 -1.791489\n H 3.102107 1.972809 -0.371917\n H 5.132456 0.161398 0.033984\n H 4.495122 -0.042960 -1.628452\n H 3.586190 -1.537292 0.878081"
  },
  {
    "path": "test/qm7/6589.xyz",
    "content": "14\ncharge = 0\n O 1.528730 0.141095 0.809534\n C 2.523316 -0.054162 0.150028\n N 2.819840 -1.200667 -0.529536\n C 4.161148 -1.280051 -1.057150\n C 4.679207 0.135593 -0.895767\n C 3.888128 1.215965 -1.546378\n C 3.655590 0.893677 -0.095266\n H 2.184015 -1.979080 -0.508100\n H 4.164432 -1.603683 -2.103626\n H 4.777157 -1.982828 -0.483454\n H 5.739199 0.278582 -0.734792\n H 3.115880 0.945971 -2.258319\n H 4.399945 2.146286 -1.758018\n H 3.890401 1.617303 0.672024"
  },
  {
    "path": "test/qm7/6590.xyz",
    "content": "13\ncharge = 0\n O 1.642372 0.358098 0.933050\n C 2.587143 0.008627 0.280337\n N 2.737472 -1.182758 -0.367195\n C 3.996042 -1.348689 -1.042601\n C 4.596005 0.033644 -0.877992\n C 3.837234 1.193069 -1.369538\n N 3.761029 0.803215 0.045977\n H 2.023178 -1.886618 -0.310867\n H 3.871532 -1.638294 -2.091342\n H 4.628985 -2.098072 -0.554374\n H 5.666280 0.111765 -0.729940\n H 2.959729 1.009805 -1.983016\n H 4.344197 2.133409 -1.550398"
  },
  {
    "path": "test/qm7/6591.xyz",
    "content": "13\ncharge = 0\n O 1.529069 0.215892 0.905292\n C 2.497262 0.022203 0.209357\n N 2.809212 -1.143020 -0.433214\n C 4.132548 -1.188747 -1.007459\n C 4.585175 0.254281 -0.934361\n N 3.755237 1.249357 -1.573754\n C 3.579930 1.003007 -0.143023\n H 2.194759 -1.936929 -0.378137\n H 4.118174 -1.563947 -2.036909\n H 4.807641 -1.825608 -0.424183\n H 5.645834 0.469908 -0.896972\n H 3.002908 0.822038 -2.107316\n H 3.784862 1.824146 0.530691"
  },
  {
    "path": "test/qm7/6592.xyz",
    "content": "12\ncharge = 0\n O 1.377046 0.086048 0.815452\n C 2.348755 -0.124876 0.130677\n N 2.730703 -1.319342 -0.400246\n C 3.993374 -1.320978 -1.102008\n C 4.388913 0.136367 -1.082043\n O 3.452762 0.971809 -1.731785\n C 3.392526 0.872700 -0.310021\n H 2.117003 -2.114876 -0.359177\n H 3.894109 -1.689449 -2.128119\n H 4.744697 -1.927749 -0.584299\n H 5.430199 0.429465 -1.154393\n H 3.566792 1.778580 0.257081"
  },
  {
    "path": "test/qm7/6593.xyz",
    "content": "10\ncharge = 0\n O 1.108055 -0.152334 0.443646\n C 2.247543 -0.092474 0.088267\n N 3.087097 -1.149003 -0.206463\n C 4.332970 -0.683073 -0.582969\n C 4.428975 0.660037 -0.572981\n C 3.137098 1.180237 -0.151883\n O 2.744261 2.303746 0.004763\n H 2.816669 -2.115148 -0.150723\n H 5.101540 -1.397910 -0.845416\n H 5.297782 1.244324 -0.828051"
  },
  {
    "path": "test/qm7/6594.xyz",
    "content": "14\ncharge = 0\n O 0.885951 0.024974 0.198414\n C 2.092596 0.052344 0.044917\n N 2.824422 1.194676 0.192318\n C 4.178563 1.309285 -0.306402\n C 4.983277 0.080579 0.075276\n C 4.211494 -1.164493 -0.220570\n C 2.881093 -1.162383 -0.259813\n H 2.268502 2.030692 0.281140\n H 4.630937 2.208795 0.115696\n H 4.185791 1.419129 -1.400524\n H 5.231473 0.101756 1.144816\n H 5.934048 0.082869 -0.463952\n H 4.761519 -2.089193 -0.370168\n H 2.299623 -2.056232 -0.447848"
  },
  {
    "path": "test/qm7/6595.xyz",
    "content": "11\ncharge = 0\n O 1.125822 0.107716 0.208951\n C 2.323612 0.048698 0.068724\n N 3.058657 1.245323 -0.052284\n C 4.390594 1.302126 -0.211922\n C 5.101005 0.147740 -0.263633\n C 4.348638 -1.046340 -0.140700\n N 3.061122 -1.114629 0.013969\n H 2.504001 2.087115 -0.010262\n H 4.832740 2.288329 -0.292216\n H 6.172892 0.142468 -0.390655\n H 4.873918 -2.000756 -0.176082"
  },
  {
    "path": "test/qm7/6596.xyz",
    "content": "15\ncharge = 0\n O 1.413381 0.115192 1.015251\n C 2.377967 0.079884 0.271651\n N 2.941738 -1.099062 -0.133813\n C 3.934146 -1.220676 -1.175762\n C 4.836101 -0.002425 -1.154130\n C 3.993356 1.256195 -1.216157\n N 2.998185 1.216704 -0.170540\n H 2.403443 -1.904813 0.133779\n H 3.468940 -1.318750 -2.167630\n H 4.518184 -2.128308 -1.002443\n H 5.527234 -0.032776 -1.998989\n H 5.424786 -0.001363 -0.232580\n H 3.531798 1.343614 -2.210745\n H 4.620495 2.140032 -1.073032\n H 2.498648 2.055452 0.069431"
  },
  {
    "path": "test/qm7/6597.xyz",
    "content": "13\ncharge = 0\n O 0.910014 0.025149 -0.068862\n C 2.125092 0.037280 -0.073762\n N 2.858606 1.181511 -0.085033\n C 4.303185 1.319620 -0.092161\n C 4.960878 -0.019446 -0.084483\n C 4.244827 -1.138310 -0.073325\n N 2.863246 -1.126463 -0.068170\n H 2.291649 2.011837 -0.088892\n H 4.625538 1.904679 0.781138\n H 4.618252 1.891024 -0.977098\n H 6.040806 -0.064487 -0.088240\n H 4.702043 -2.119834 -0.067646\n H 2.327272 -1.974869 -0.059755"
  },
  {
    "path": "test/qm7/6598.xyz",
    "content": "11\ncharge = 0\n O 1.091048 0.126834 0.276648\n C 2.288838 0.067808 0.136425\n N 3.023890 1.264428 0.015416\n C 4.355828 1.321222 -0.144220\n C 5.066231 0.166831 -0.195932\n C 4.313856 -1.027244 -0.073001\n N 3.026339 -1.095524 0.081666\n H 2.469241 2.106224 0.057439\n H 4.797981 2.307422 -0.224513\n H 6.138119 0.161552 -0.322953\n H 4.839129 -1.981664 -0.108385"
  },
  {
    "path": "test/qm7/6599.xyz",
    "content": "10\ncharge = 0\n O 1.063928 -0.014360 -0.195986\n C 2.229363 -0.145380 -0.006852\n O 2.994107 1.052438 0.044441\n C 4.298600 1.021673 0.249766\n C 4.969439 -0.132291 0.420038\n C 4.179629 -1.311523 0.363791\n N 2.901713 -1.330069 0.165442\n H 4.743865 2.010738 0.263049\n H 6.035596 -0.152582 0.587579\n H 4.659061 -2.281224 0.493732"
  },
  {
    "path": "test/qm7/6600.xyz",
    "content": "14\ncharge = 0\n O 1.408594 0.074232 0.993918\n C 2.330260 0.020092 0.221788\n N 2.820937 -1.151549 -0.268009\n C 3.971944 -1.336733 -1.122655\n C 4.808362 -0.076488 -1.097471\n C 3.882726 1.104879 -1.247875\n O 2.936814 1.155309 -0.185143\n H 2.312436 -1.955156 0.057314\n H 3.658526 -1.555146 -2.152015\n H 4.549185 -2.195588 -0.769124\n H 5.542570 -0.089702 -1.905743\n H 5.348308 0.005851 -0.149992\n H 3.346474 1.058848 -2.203880\n H 4.417353 2.053953 -1.203915"
  },
  {
    "path": "test/qm7/6601.xyz",
    "content": "12\ncharge = 0\n O 1.015286 -0.046754 0.065821\n C 2.215323 -0.056080 0.070161\n N 2.946687 -1.216085 0.063252\n C 4.330671 -1.250076 0.067461\n C 5.035216 -0.128196 0.079566\n C 4.339521 1.184574 0.088902\n O 2.907584 1.091295 0.082090\n H 2.402150 -2.059522 0.054072\n H 4.777138 -2.235802 0.060269\n H 6.116067 -0.144671 0.082920\n H 4.612813 1.785702 -0.785761\n H 4.605664 1.769415 0.976737"
  },
  {
    "path": "test/qm7/6602.xyz",
    "content": "11\ncharge = 0\n O 1.051108 -0.023794 -0.469580\n C 2.198891 0.088442 -0.159323\n N 2.997301 1.259706 -0.344635\n C 4.125795 1.001813 0.188532\n N 4.305369 -0.233793 0.854262\n C 4.329507 -1.323605 -0.131847\n C 3.065544 -0.926883 0.538320\n H 4.968963 1.685435 0.158198\n H 4.827573 -2.229260 0.193732\n H 4.468567 -1.049977 -1.172899\n H 2.628792 -1.568084 1.292739"
  },
  {
    "path": "test/qm7/6603.xyz",
    "content": "10\ncharge = 0\n O 1.170733 -0.025046 -0.465036\n C 2.328882 0.051786 -0.157381\n N 3.183135 -1.008141 0.098752\n C 4.456382 -0.572966 0.427783\n O 5.398627 -1.266590 0.697828\n C 4.390629 0.920432 0.371004\n C 3.158077 1.282377 0.031999\n H 2.911903 -1.975960 0.051584\n H 5.251719 1.536667 0.585028\n H 2.747102 2.272161 -0.103850"
  },
  {
    "path": "test/qm7/6604.xyz",
    "content": "13\ncharge = 0\n O 1.424138 0.105752 0.718712\n C 2.414393 -0.046163 0.045138\n N 2.743173 -1.195765 -0.633870\n N 4.128865 -1.258727 -0.954919\n C 4.604630 0.109315 -0.839631\n C 3.900583 1.171800 -1.617290\n C 3.532040 0.916798 -0.178512\n H 2.362629 -2.056703 -0.270389\n H 4.192446 -1.543158 -1.929003\n H 5.653792 0.211610 -0.593742\n H 3.192578 0.878663 -2.384102\n H 4.447182 2.084817 -1.816496\n H 3.706359 1.665351 0.580416"
  },
  {
    "path": "test/qm7/6605.xyz",
    "content": "13\ncharge = 0\n O 1.067610 0.082165 -0.366041\n C 2.255305 0.087349 -0.108054\n N 3.002548 1.226717 -0.121684\n N 4.323201 1.289926 0.329976\n C 5.083394 0.158505 -0.169618\n C 4.363368 -1.137320 0.049738\n C 3.035343 -1.146102 0.145678\n H 2.554553 2.098845 -0.351078\n H 4.314154 1.242113 1.346696\n H 6.050301 0.162309 0.339837\n H 5.287208 0.304105 -1.238542\n H 4.937432 -2.058044 0.109186\n H 2.455774 -2.048158 0.295705"
  },
  {
    "path": "test/qm7/6606.xyz",
    "content": "12\ncharge = 0\n O 1.341636 -0.009385 0.591678\n C 2.399248 -0.112035 0.021293\n N 2.843760 -1.259184 -0.608658\n O 4.234786 -1.252527 -0.802424\n C 4.607949 0.100442 -0.729556\n C 3.918410 1.061284 -1.620157\n C 3.466730 0.902508 -0.180069\n H 2.545941 -2.158261 -0.259778\n H 5.644115 0.214898 -0.442583\n H 3.270469 0.685038 -2.401853\n H 4.451221 1.974657 -1.851307\n H 3.544035 1.710967 0.531923"
  },
  {
    "path": "test/qm7/6607.xyz",
    "content": "12\ncharge = 0\n O 0.894792 0.140509 -0.299616\n C 2.093092 0.090070 -0.129299\n N 2.882059 1.219410 -0.227075\n O 4.098457 1.202469 0.472659\n C 4.902837 0.173985 -0.058499\n C 4.189446 -1.134817 0.020277\n C 2.859570 -1.158819 0.043004\n H 2.411817 2.096238 -0.051514\n H 5.805704 0.173762 0.555269\n H 5.188942 0.399931 -1.098349\n H 4.776394 -2.047781 0.048162\n H 2.279280 -2.069956 0.111391"
  },
  {
    "path": "test/qm7/6608.xyz",
    "content": "12\ncharge = 0\n O 1.443914 0.367065 0.522055\n C 2.427924 0.048204 -0.058904\n O 2.519257 -1.096258 -0.785224\n C 3.827059 -1.261467 -1.316798\n C 4.525048 0.039568 -1.006379\n C 3.891450 1.280392 -1.469697\n N 3.649393 0.779702 -0.102226\n H 3.747481 -1.484141 -2.383070\n H 4.312417 -2.100426 -0.811571\n H 5.577511 0.020270 -0.750387\n H 3.072638 1.207545 -2.179493\n H 4.462007 2.200056 -1.507616"
  },
  {
    "path": "test/qm7/6609.xyz",
    "content": "12\ncharge = 0\n O 1.185283 0.077879 0.534656\n C 2.198149 -0.074478 -0.074169\n O 2.438475 -1.184540 -0.825751\n C 3.810856 -1.258590 -1.211113\n C 4.395737 0.103982 -0.943924\n N 3.721651 1.224473 -1.551858\n C 3.367213 0.846896 -0.183645\n H 3.853843 -1.548359 -2.264172\n H 4.304844 -2.027687 -0.610763\n H 5.458911 0.209840 -0.765723\n H 3.010517 0.927747 -2.214949\n H 3.543011 1.572927 0.598011"
  },
  {
    "path": "test/qm7/6610.xyz",
    "content": "12\ncharge = 0\n O 2.193107 -0.839598 0.415296\n C 2.168732 0.258457 -0.062992\n C 3.324187 1.178199 -0.108015\n C 3.458307 2.082492 -1.298225\n C 3.010051 2.663335 0.001748\n C 3.898621 3.488227 0.761963\n N 4.616662 4.152586 1.367492\n H 1.240255 0.665216 -0.527392\n H 4.227106 0.824058 0.372613\n H 2.711496 2.006966 -2.079252\n H 4.461885 2.305229 -1.633479\n H 1.962691 2.931532 0.092244"
  },
  {
    "path": "test/qm7/6611.xyz",
    "content": "14\ncharge = 0\n O 1.055950 0.142151 -0.087493\n C 2.457378 -0.010361 -0.081238\n C 2.983587 0.471801 1.232013\n C 4.362412 1.025192 1.319531\n C 3.178642 1.955977 1.424433\n C 2.868021 2.548636 2.688947\n N 2.626644 3.020153 3.710975\n H 0.705056 -0.248745 -0.890946\n H 2.926206 0.566159 -0.893140\n H 2.743513 -1.062831 -0.216141\n H 2.614920 -0.065235 2.098637\n H 4.949240 1.095048 0.411716\n H 4.931773 0.843721 2.221056\n H 2.964278 2.588725 0.570828"
  },
  {
    "path": "test/qm7/6612.xyz",
    "content": "18\ncharge = 0\n O 1.153030 -0.350655 0.134300\n C 2.559995 -0.323502 -0.013705\n C 2.887344 -0.656380 -1.457983\n C 4.411210 -0.705551 -1.684019\n C 4.697974 -2.136335 -2.157100\n C 3.500096 -2.915430 -1.637299\n N 2.418404 -1.976192 -1.866207\n H 0.935057 -0.224309 1.059833\n H 3.039132 -1.058379 0.650321\n H 2.965404 0.668694 0.232073\n H 2.407225 0.103903 -2.084106\n H 4.936642 -0.496962 -0.746704\n H 4.741715 0.041745 -2.406049\n H 5.651555 -2.522159 -1.792775\n H 4.708737 -2.179386 -3.248428\n H 3.652613 -3.174154 -0.574793\n H 3.326383 -3.847601 -2.180970\n H 1.552175 -2.218859 -1.402789"
  },
  {
    "path": "test/qm7/6613.xyz",
    "content": "16\ncharge = 0\n O 2.182268 0.539404 1.249382\n C 1.924335 -0.310582 0.445294\n C 2.925978 -1.238194 -0.208153\n C 4.148037 -1.501325 0.671093\n C 3.756935 -2.769036 1.421510\n C 3.002831 -3.551416 0.352572\n N 2.329137 -2.548952 -0.478659\n H 0.871242 -0.468997 0.110063\n H 3.217004 -0.742889 -1.147241\n H 4.354503 -0.647684 1.317152\n H 5.026086 -1.682200 0.046246\n H 3.089782 -2.520278 2.253064\n H 4.613444 -3.309980 1.827231\n H 2.283045 -4.263400 0.762125\n H 3.709271 -4.121558 -0.262443\n H 1.330802 -2.540222 -0.315435"
  },
  {
    "path": "test/qm7/6614.xyz",
    "content": "12\ncharge = 0\n O 0.878360 0.088873 -0.092959\n C 2.205859 0.056964 -0.049674\n C 2.904835 -0.273942 1.057107\n C 4.349535 -0.316858 1.132446\n C 4.634296 -0.689246 2.403279\n C 3.352963 -0.859563 3.055574\n N 2.337931 -0.619488 2.278144\n H 0.580742 0.347141 -0.969257\n H 2.739295 0.313543 -0.962010\n H 5.038762 -0.094419 0.330073\n H 5.607482 -0.832910 2.850085\n H 3.203739 -1.156685 4.088491"
  },
  {
    "path": "test/qm7/6615.xyz",
    "content": "14\ncharge = 0\n O 1.944555 -0.946515 0.627614\n C 2.315743 0.202896 -0.119617\n C 2.924269 -0.238291 -1.397973\n C 3.954012 0.280396 -2.144328\n C 4.065103 -0.505758 -3.318136\n C 3.106875 -1.483702 -3.244303\n N 2.414682 -1.299416 -2.084468\n H 1.389741 -0.665480 1.358768\n H 3.040654 0.822154 0.422032\n H 1.427077 0.823104 -0.311426\n H 4.556407 1.135248 -1.876922\n H 4.773626 -0.374994 -4.120925\n H 2.874314 -2.296939 -3.912753\n H 1.715155 -1.913514 -1.706652"
  },
  {
    "path": "test/qm7/6616.xyz",
    "content": "18\ncharge = 0\n O 3.120055 -0.942810 -0.824584\n C 2.478059 0.077619 -0.084753\n C 2.888984 -0.041184 1.360969\n C 2.249769 0.999365 2.274279\n C 2.453656 0.381874 3.652422\n N 2.389576 -1.067578 3.456256\n C 2.478040 -1.359020 2.020594\n H 2.856989 -0.867792 -1.744196\n H 1.383246 -0.015157 -0.156513\n H 2.753683 1.070538 -0.467962\n H 3.979545 0.058639 1.415503\n H 1.179946 1.082289 2.047730\n H 2.693585 1.992632 2.176331\n H 1.713894 0.716037 4.384192\n H 3.439589 0.663890 4.043156\n H 1.545846 -1.451464 3.851887\n H 1.513189 -1.686413 1.608301\n H 3.200941 -2.152566 1.817978"
  },
  {
    "path": "test/qm7/6617.xyz",
    "content": "16\ncharge = 0\n O 2.228433 0.801304 -0.714658\n C 1.925531 -0.123390 -0.012486\n C 2.852684 -0.890939 0.874639\n C 2.380950 -0.888519 2.336988\n C 2.674301 -2.316666 2.803408\n N 2.405407 -3.163799 1.653733\n C 2.860205 -2.407652 0.496266\n H 0.871585 -0.493121 0.010575\n H 3.850126 -0.459921 0.774879\n H 1.301112 -0.705451 2.387068\n H 2.873457 -0.114832 2.928407\n H 2.080771 -2.627525 3.664814\n H 3.731030 -2.411352 3.078033\n H 1.409073 -3.328659 1.585326\n H 2.235178 -2.629551 -0.373130\n H 3.881746 -2.697018 0.235659"
  },
  {
    "path": "test/qm7/6618.xyz",
    "content": "14\ncharge = 0\n O 2.592568 1.797730 0.845013\n C 2.522889 0.672841 1.278282\n C 2.137711 -0.486070 0.482837\n C 2.095859 -1.741222 0.935265\n C 1.720182 -2.677136 -0.169403\n N 1.333804 -1.812306 -1.286751\n C 1.794033 -0.452259 -0.980936\n H 2.754824 0.456105 2.342653\n H 2.347151 -2.055652 1.942125\n H 0.914011 -3.364479 0.106515\n H 2.583493 -3.307852 -0.430462\n H 0.328017 -1.810683 -1.371182\n H 1.033155 0.295224 -1.218009\n H 2.682601 -0.189120 -1.568556"
  },
  {
    "path": "test/qm7/6619.xyz",
    "content": "12\ncharge = 0\n O 0.935785 -0.006367 0.028485\n C 2.269236 -0.063273 0.002925\n C 2.949008 -0.708470 -0.961204\n C 4.387963 -0.830872 -1.082710\n C 4.587436 -1.561017 -2.200924\n N 3.385431 -1.930667 -2.827834\n C 2.430448 -1.436242 -2.108828\n H 0.636416 0.496369 0.790383\n H 2.793079 0.444133 0.810711\n H 5.129087 -0.419947 -0.413540\n H 5.527696 -1.870773 -2.635328\n H 1.385433 -1.567763 -2.360726"
  },
  {
    "path": "test/qm7/6620.xyz",
    "content": "16\ncharge = 0\n O 0.915232 -0.321096 0.251317\n C 2.322150 -0.177265 0.155376\n C 2.767561 0.903651 1.070671\n C 3.722427 0.834662 1.990339\n C 3.931491 2.157792 2.650570\n N 2.787972 2.937772 2.185730\n C 2.206809 2.293341 1.011154\n H 0.622765 -0.906086 -0.450986\n H 2.606729 0.086656 -0.875291\n H 2.837091 -1.111614 0.413643\n H 4.299949 -0.048926 2.234574\n H 4.907680 2.583627 2.359599\n H 3.939522 2.079214 3.745420\n H 3.015462 3.906613 2.026066\n H 2.488956 2.771077 0.055643\n H 1.112504 2.292082 1.053975"
  },
  {
    "path": "test/qm7/6621.xyz",
    "content": "14\ncharge = 0\n O 1.979347 0.427068 -1.372324\n C 2.388808 0.088505 -0.054214\n C 2.835095 -1.327077 -0.017438\n C 4.116437 -1.764991 0.209114\n N 4.112562 -3.126202 0.165232\n C 2.849807 -3.576401 -0.090568\n C 2.033194 -2.484152 -0.207960\n H 1.570475 1.295609 -1.341802\n H 1.554589 0.233435 0.646414\n H 3.212586 0.735770 0.276231\n H 5.021839 -1.208672 0.394975\n H 4.916592 -3.709900 0.302396\n H 2.636311 -4.630324 -0.168453\n H 0.975749 -2.503057 -0.421505"
  },
  {
    "path": "test/qm7/6622.xyz",
    "content": "13\ncharge = 0\n O 0.951590 0.638288 0.595225\n C 1.869987 0.015990 0.142159\n C 2.943497 -0.644263 0.967657\n C 2.946685 -2.171097 0.795529\n C 4.428064 -2.426214 0.779098\n N 5.121076 -1.376594 0.604035\n N 4.272037 -0.297525 0.456885\n H 1.997836 -0.126984 -0.952813\n H 2.807802 -0.363472 2.019119\n H 2.503143 -2.470010 -0.163952\n H 2.407437 -2.692555 1.586064\n H 4.903976 -3.395824 0.848352\n H 4.686982 0.537072 0.844353"
  },
  {
    "path": "test/qm7/6623.xyz",
    "content": "11\ncharge = 0\n O 0.988001 -0.076176 0.029543\n C 2.308871 -0.076764 0.033529\n C 3.049760 -1.184509 -0.197441\n C 4.480767 -1.289263 -0.215031\n C 4.688655 -2.594881 -0.489374\n N 3.464351 -3.260230 -0.633282\n N 2.502541 -2.442365 -0.464044\n H 0.649870 0.805015 0.214051\n H 2.806072 0.870313 0.234525\n H 5.202965 -0.505525 -0.047720\n H 5.611336 -3.143997 -0.602156"
  },
  {
    "path": "test/qm7/6624.xyz",
    "content": "15\ncharge = 0\n O 3.662142 0.247084 0.916206\n C 2.608827 -0.151520 0.061996\n C 2.785347 0.570494 -1.247322\n C 1.750078 0.235886 -2.321256\n C 1.649876 1.573001 -2.999824\n N 2.136194 2.524668 -2.306620\n N 2.591419 2.016589 -1.112157\n H 3.488292 -0.082885 1.799966\n H 1.630219 0.114624 0.481678\n H 2.631650 -1.236849 -0.111691\n H 3.795568 0.354424 -1.628855\n H 0.782770 -0.036634 -1.875204\n H 2.052708 -0.577278 -2.981551\n H 1.163640 1.775541 -3.945343\n H 3.383191 2.538846 -0.768724"
  },
  {
    "path": "test/qm7/6625.xyz",
    "content": "13\ncharge = 0\n O 2.157439 -1.120053 -0.903795\n C 2.186914 -0.009492 -0.030192\n C 2.645970 1.175402 -0.806911\n C 2.854856 2.492613 -0.459939\n C 3.287737 3.101334 -1.650298\n N 3.343837 2.238816 -2.651936\n N 2.950776 1.084273 -2.112868\n H 1.858751 -1.890534 -0.417368\n H 2.871614 -0.186278 0.810043\n H 1.191783 0.189037 0.389734\n H 2.715217 2.945269 0.508366\n H 3.560437 4.132936 -1.816766\n H 2.901570 0.247768 -2.668371"
  },
  {
    "path": "test/qm7/6626.xyz",
    "content": "12\ncharge = 0\n O 1.164876 0.349057 0.393577\n C 2.328962 -0.292479 -0.063367\n C 2.812334 0.434815 -1.263203\n C 2.356406 1.517030 -1.935821\n C 3.302969 1.660756 -2.978401\n N 4.232917 0.751525 -2.931625\n O 3.923092 -0.031014 -1.839534\n H 0.840458 -0.121487 1.164087\n H 2.140044 -1.340268 -0.336690\n H 3.123797 -0.290679 0.695933\n H 1.485743 2.108924 -1.715288\n H 3.336893 2.400709 -3.765347"
  },
  {
    "path": "test/qm7/6627.xyz",
    "content": "10\ncharge = 0\n O 2.424286 -1.065833 0.442541\n C 2.244687 0.019460 -0.038275\n C 2.969732 0.548578 -1.197091\n C 2.865662 1.746447 -1.833636\n C 3.825146 1.646469 -2.862871\n N 4.438132 0.493800 -2.834136\n O 3.905786 -0.199681 -1.791011\n H 1.495807 0.727651 0.369070\n H 2.206575 2.566129 -1.600011\n H 4.092288 2.367380 -3.621380"
  },
  {
    "path": "test/qm7/6628.xyz",
    "content": "12\ncharge = 0\n O 2.263954 -0.642140 1.158786\n C 2.077316 -0.023646 0.150297\n C 2.785953 -0.316269 -1.162135\n C 3.086688 -1.791841 -1.366794\n C 2.014436 -2.107174 -2.358922\n N 1.405562 -1.094480 -2.818475\n O 1.918620 0.056998 -2.242848\n H 1.368605 0.827990 0.101408\n H 3.670425 0.327513 -1.210822\n H 2.998068 -2.348803 -0.431404\n H 4.078873 -1.983753 -1.784508\n H 1.744119 -3.090097 -2.722281"
  },
  {
    "path": "test/qm7/6629.xyz",
    "content": "14\ncharge = 0\n O 3.254760 -0.861014 0.392272\n C 2.251437 0.008774 -0.069314\n C 2.900491 1.269105 -0.592181\n C 1.905375 2.215888 -1.261229\n C 1.912404 3.335189 -0.272749\n N 2.754955 3.199634 0.664961\n O 3.451703 2.026470 0.509673\n H 2.863959 -1.504306 0.986274\n H 1.548848 0.285628 0.728316\n H 1.675739 -0.448840 -0.888692\n H 3.738231 0.998033 -1.238903\n H 0.911825 1.771037 -1.374553\n H 2.224318 2.553337 -2.251135\n H 1.291146 4.220955 -0.299639"
  },
  {
    "path": "test/qm7/6630.xyz",
    "content": "12\ncharge = 0\n O 2.287909 0.155748 -1.205606\n C 2.675259 0.164867 0.149897\n C 2.895549 -1.248007 0.578891\n N 3.263550 -1.520008 1.800230\n O 3.376673 -2.886013 1.865657\n C 3.072255 -3.403899 0.675883\n C 2.754379 -2.424380 -0.199045\n H 2.146509 1.061994 -1.486388\n H 1.903484 0.614342 0.787411\n H 3.602645 0.731591 0.301090\n H 3.124771 -4.478798 0.599768\n H 2.464317 -2.501138 -1.231987"
  },
  {
    "path": "test/qm7/6631.xyz",
    "content": "10\ncharge = 0\n O 2.425166 -1.144072 0.403971\n C 2.182609 -0.009154 0.091108\n C 2.889423 0.692698 -0.993780\n N 2.560740 1.930805 -1.267400\n O 3.362921 2.312662 -2.292480\n C 4.170265 1.294749 -2.626688\n C 3.925760 0.226113 -1.840606\n H 1.407256 0.593663 0.599366\n H 4.856781 1.485421 -3.436252\n H 4.391278 -0.744195 -1.842639"
  },
  {
    "path": "test/qm7/6632.xyz",
    "content": "12\ncharge = 0\n O 1.414691 0.558013 0.346061\n C 2.349192 -0.153390 0.110224\n C 2.881325 -0.417219 -1.272093\n C 4.341930 0.071145 -1.482604\n C 4.677419 -1.405017 -1.734147\n O 5.650906 -2.026037 -2.039473\n N 3.381867 -1.768284 -1.474641\n H 2.913080 -0.669058 0.920040\n H 2.170041 -0.064492 -2.022249\n H 4.829257 0.491592 -0.601793\n H 4.487615 0.728523 -2.338051\n H 2.904365 -2.651185 -1.573363"
  },
  {
    "path": "test/qm7/6633.xyz",
    "content": "14\ncharge = 0\n O 2.906993 -1.339925 0.042813\n C 2.536639 0.022630 0.061576\n C 2.854943 0.596808 -1.292484\n C 2.800130 2.135253 -1.411969\n C 4.305451 2.050993 -1.711711\n O 5.179129 2.834291 -1.955178\n N 4.277263 0.692559 -1.595589\n H 2.780209 -1.711284 0.918485\n H 3.094320 0.578292 0.828182\n H 1.461943 0.143900 0.259022\n H 2.290503 0.062634 -2.063067\n H 2.561227 2.668673 -0.491016\n H 2.202134 2.526042 -2.234085\n H 4.994615 -0.011265 -1.669669"
  },
  {
    "path": "test/qm7/6634.xyz",
    "content": "15\ncharge = 0\n O 2.868434 -0.248031 1.236640\n C 2.060765 -0.436622 0.094802\n C 2.919908 -1.097750 -0.942099\n C 2.988678 -2.584973 -0.981632\n N 2.324632 -1.845258 -2.022271\n C 0.970903 -1.930036 -2.300210\n N 0.155923 -0.985510 -2.515310\n H 2.383034 0.284034 1.871025\n H 1.685322 0.524061 -0.284287\n H 1.189673 -1.069258 0.309968\n H 3.810687 -0.535489 -1.210582\n H 2.372014 -3.116835 -0.261449\n H 3.912026 -3.080305 -1.262342\n H 0.625092 -2.960171 -2.416251\n H 0.609020 -0.077978 -2.402694"
  },
  {
    "path": "test/qm7/6635.xyz",
    "content": "12\ncharge = 0\n O 2.413839 -0.940812 0.961649\n C 2.346224 -0.056321 0.156036\n C 3.196448 1.161178 0.194837\n C 3.794205 1.672272 -1.088974\n N 2.674434 2.319947 -0.496441\n C 2.720665 3.600139 0.030315\n O 3.293823 4.521341 -0.479566\n H 1.638003 -0.086471 -0.700038\n H 3.773261 1.307758 1.103765\n H 3.603925 1.135614 -2.012700\n H 4.757968 2.165766 -1.016598\n H 2.113496 3.692688 0.947916"
  },
  {
    "path": "test/qm7/6636.xyz",
    "content": "14\ncharge = 0\n O 5.731504 0.044211 -0.518483\n C 4.510860 0.605156 -0.092186\n C 3.965718 -0.279852 0.988519\n C 4.368296 -0.038014 2.406159\n N 3.042924 0.262398 1.952637\n C 2.478048 1.513702 1.937016\n O 2.587873 2.331626 2.812608\n H 6.035779 0.518538 -1.295425\n H 3.792600 0.663922 -0.921641\n H 4.646597 1.620829 0.308629\n H 3.764351 -1.302660 0.681109\n H 5.020715 0.806286 2.607574\n H 4.461659 -0.877900 3.085372\n H 1.833387 1.668168 1.051713"
  },
  {
    "path": "test/qm7/6637.xyz",
    "content": "15\ncharge = 0\n O 0.324230 -0.566987 -0.194679\n C 1.681522 -0.254599 -0.448213\n C 2.495953 -1.132191 0.454984\n C 3.123414 -2.363448 -0.035620\n N 3.959184 -1.208065 0.330253\n N 4.425501 -0.541790 -0.832599\n C 5.633279 -0.193666 -0.723272\n H -0.222838 0.007326 -0.734605\n H 1.894093 0.798917 -0.216943\n H 1.950380 -0.427041 -1.494106\n H 2.180654 -1.089092 1.493500\n H 3.036005 -2.567189 -1.097670\n H 3.250841 -3.227769 0.605245\n H 6.090587 0.320358 -1.564121\n H 6.218086 -0.393263 0.176754"
  },
  {
    "path": "test/qm7/6638.xyz",
    "content": "12\ncharge = 0\n O 1.389202 0.295777 1.087525\n C 1.891130 -0.151569 0.093129\n C 3.075230 -1.066439 0.081175\n C 3.605104 -1.569085 1.432201\n N 3.204586 -2.911382 1.020002\n C 2.711380 -2.560240 -0.193930\n O 2.206435 -3.160824 -1.095632\n H 1.478876 0.078039 -0.909882\n H 3.824734 -0.706796 -0.627998\n H 3.054910 -1.178757 2.288953\n H 4.680665 -1.451059 1.576065\n H 3.243048 -3.806266 1.481802"
  },
  {
    "path": "test/qm7/6639.xyz",
    "content": "14\ncharge = 0\n O 1.093959 0.141441 0.044313\n C 2.464660 -0.164627 0.135091\n C 2.863097 -0.930338 -1.103091\n C 4.353068 -1.326198 -1.213454\n N 3.919579 -2.714058 -1.228312\n C 2.584033 -2.448932 -1.112645\n O 1.621429 -3.157175 -1.040235\n H 0.767939 0.378800 0.914600\n H 2.686621 -0.767522 1.026765\n H 3.069365 0.753018 0.196880\n H 2.470426 -0.430587 -1.990955\n H 4.959694 -1.057667 -0.343029\n H 4.856037 -0.998369 -2.126202\n H 4.425792 -3.583475 -1.284515"
  },
  {
    "path": "test/qm7/6640.xyz",
    "content": "14\ncharge = 0\n O 2.555256 1.060417 -0.376166\n C 2.241914 -0.073752 -0.072343\n C 2.975499 -1.252075 -0.424928\n C 2.646734 -2.510783 -0.055121\n N 3.553629 -3.432403 -0.468135\n C 4.446579 -2.811796 -1.450619\n C 4.279870 -1.306276 -1.178980\n H 1.318066 -0.264144 0.518378\n H 1.791659 -2.815379 0.536468\n H 3.291468 -4.398730 -0.562796\n H 4.120423 -3.065377 -2.466745\n H 5.471448 -3.162495 -1.322751\n H 4.265959 -0.714157 -2.094497\n H 5.094487 -0.918249 -0.558364"
  },
  {
    "path": "test/qm7/6641.xyz",
    "content": "13\ncharge = 0\n O 2.619389 1.207985 0.033996\n C 2.179661 0.092592 0.026542\n C 2.893027 -1.096102 -0.556091\n C 3.433675 -2.031093 0.566556\n N 3.138013 -3.391403 0.129948\n C 2.348459 -3.284197 -0.855371\n N 1.983878 -2.005986 -1.237089\n H 1.198757 -0.154134 0.489488\n H 3.699396 -0.740858 -1.206774\n H 2.920071 -1.844238 1.517737\n H 4.500760 -1.888661 0.738432\n H 1.924466 -4.135472 -1.379664\n H 1.768147 -1.835825 -2.206710"
  },
  {
    "path": "test/qm7/6642.xyz",
    "content": "11\ncharge = 0\n O 0.943306 0.079547 0.109645\n C 2.264722 0.081007 0.042983\n C 2.950681 0.427481 -1.067745\n C 4.390062 0.443197 -1.184329\n N 4.720812 0.822648 -2.381033\n C 3.486775 1.039394 -2.997634\n N 2.423628 0.826818 -2.286013\n H 0.648693 -0.196422 0.982517\n H 2.811989 -0.214023 0.935607\n H 5.119288 0.187920 -0.424012\n H 3.445035 1.371023 -4.027977"
  },
  {
    "path": "test/qm7/6643.xyz",
    "content": "15\ncharge = 0\n O 3.023693 1.130475 0.221538\n C 2.275523 -0.052964 0.019316\n C 3.223051 -1.230033 0.126525\n C 2.554251 -2.555534 -0.290911\n N 2.975934 -2.804670 -1.671258\n C 3.918708 -1.980884 -1.894433\n N 4.291835 -1.148373 -0.864239\n H 2.456428 1.888469 0.066270\n H 1.804380 -0.060374 -0.973634\n H 1.485829 -0.160646 0.775497\n H 3.638538 -1.262912 1.136689\n H 1.463138 -2.513142 -0.221955\n H 2.886158 -3.386405 0.340451\n H 4.459042 -1.939231 -2.836098\n H 4.659482 -0.232077 -1.071868"
  },
  {
    "path": "test/qm7/6644.xyz",
    "content": "13\ncharge = 0\n O 2.245975 -0.937931 -1.001960\n C 2.216040 0.106818 -0.047047\n C 2.787522 1.325080 -0.686991\n C 3.014151 2.603151 -0.252794\n N 3.569141 3.357421 -1.249989\n C 3.678366 2.552161 -2.273589\n N 3.218506 1.311602 -1.981748\n H 1.877061 -1.729611 -0.606237\n H 2.803603 -0.159410 0.841483\n H 1.187454 0.304639 0.282510\n H 2.808333 3.020244 0.721591\n H 4.079482 2.809789 -3.242322\n H 3.183066 0.501747 -2.577115"
  },
  {
    "path": "test/qm7/6645.xyz",
    "content": "12\ncharge = 0\n O 1.003123 -0.594954 -0.114047\n C 2.277523 -0.006930 0.064311\n C 2.737220 0.580631 -1.208406\n C 2.909381 1.843168 -1.658596\n N 3.381951 1.810671 -2.954632\n C 3.468447 0.555314 -3.220575\n O 3.102288 -0.259009 -2.219045\n H 0.811244 -1.137589 0.654681\n H 3.009184 -0.752980 0.402081\n H 2.248735 0.798386 0.809099\n H 2.723969 2.770806 -1.140471\n H 3.793635 0.088186 -4.137409"
  },
  {
    "path": "test/qm7/6646.xyz",
    "content": "10\ncharge = 0\n O 1.245356 -0.423503 -0.715652\n C 2.172488 -0.048886 -0.044970\n C 2.912274 -0.873793 0.892119\n C 3.966216 -0.604720 1.710105\n N 4.302531 -1.735676 2.406783\n C 3.455684 -2.618442 1.988142\n O 2.584655 -2.182451 1.076400\n H 2.548259 0.993188 -0.092534\n H 4.496358 0.326797 1.836532\n H 3.375369 -3.652225 2.288573"
  },
  {
    "path": "test/qm7/6647.xyz",
    "content": "11\ncharge = 0\n O 1.800261 0.207890 1.189262\n C 2.122740 0.158047 0.040322\n C 3.006937 -0.922627 -0.552110\n C 2.498130 -1.563573 -1.801282\n N 2.464281 -2.834469 -1.708213\n N 2.920047 -3.213502 -0.411952\n C 3.214615 -2.159677 0.244588\n H 1.801451 0.932230 -0.686242\n H 3.970974 -0.431734 -0.766654\n H 2.194082 -1.052947 -2.707573\n H 3.569090 -2.206128 1.266164"
  },
  {
    "path": "test/qm7/6648.xyz",
    "content": "13\ncharge = 0\n O 1.902053 1.247108 -0.689317\n C 2.125034 0.153851 -0.253029\n C 3.113058 -0.815332 -0.843343\n C 2.679459 -2.279832 -0.762722\n N 3.948882 -2.958882 -0.500783\n N 4.791414 -2.096965 0.145572\n C 4.387369 -0.902230 -0.024877\n H 1.614046 -0.212289 0.666077\n H 3.343437 -0.487815 -1.863381\n H 2.214150 -2.646201 -1.677369\n H 1.974192 -2.411673 0.072708\n H 3.901139 -3.847911 -0.025863\n H 4.963670 -0.057929 0.328527"
  },
  {
    "path": "test/qm7/6649.xyz",
    "content": "11\ncharge = 0\n O 0.974551 -0.109250 0.089798\n C 2.302565 -0.119190 0.055909\n C 3.014016 0.717626 -0.719671\n C 4.453111 0.787213 -0.828687\n N 4.803298 1.704159 -1.664651\n N 3.638781 2.312722 -2.174434\n C 2.606026 1.753935 -1.638571\n H 0.643441 -0.775192 0.699421\n H 2.803877 -0.845471 0.692952\n H 5.184488 0.181677 -0.307663\n H 1.598535 2.061970 -1.883123"
  },
  {
    "path": "test/qm7/6650.xyz",
    "content": "13\ncharge = 0\n O 2.448163 -1.560657 0.114233\n C 2.423728 -0.152153 0.146390\n C 2.952159 0.342766 -1.192011\n C 3.015813 1.821730 -1.344827\n N 2.355303 2.244015 -2.351810\n N 1.754087 1.124139 -3.001292\n C 2.077297 0.066052 -2.363588\n H 2.036128 -1.896768 0.913568\n H 3.060431 0.239613 0.950370\n H 1.406976 0.231125 0.299662\n H 3.944261 -0.105341 -1.346372\n H 3.558218 2.508776 -0.704757\n H 1.729335 -0.911296 -2.674857"
  },
  {
    "path": "test/qm7/6651.xyz",
    "content": "15\ncharge = 0\n O 2.997824 1.178459 -0.630311\n C 2.492665 -0.049946 -0.152100\n C 2.708236 -0.092834 1.344417\n C 2.235466 -1.384973 2.012351\n N 1.796402 -0.902601 3.322786\n N 1.398539 0.413378 3.201083\n C 1.900484 0.899671 2.136941\n H 2.834164 1.234646 -1.574076\n H 3.009694 -0.898934 -0.622322\n H 1.419308 -0.149889 -0.366794\n H 3.776534 0.078525 1.535795\n H 3.018805 -2.136590 2.112693\n H 1.400409 -1.819251 1.439682\n H 1.074943 -1.444749 3.774630\n H 1.780638 1.946979 1.893546"
  },
  {
    "path": "test/qm7/6652.xyz",
    "content": "13\ncharge = 0\n O 3.358534 0.815481 -0.025670\n C 2.381997 -0.189773 -0.206411\n C 2.780400 -1.387693 0.579561\n C 3.900784 -1.532170 1.361535\n N 3.843816 -2.777571 1.877242\n N 2.769161 -3.460174 1.491001\n C 2.115395 -2.623655 0.701272\n H 3.097645 1.586113 -0.533745\n H 2.289216 -0.456803 -1.269000\n H 1.394641 0.161279 0.126620\n H 4.705015 -0.847418 1.573526\n H 4.505333 -3.213911 2.493933\n H 1.187154 -2.936995 0.245337"
  },
  {
    "path": "test/qm7/6653.xyz",
    "content": "12\ncharge = 0\n O 3.428993 -0.240206 -0.923954\n C 2.408612 0.223259 -0.059314\n C 2.906420 0.172591 1.337745\n C 3.051433 1.178777 2.231143\n O 3.522557 0.718310 3.389167\n N 3.716798 -0.638541 3.285357\n C 3.352383 -0.954663 2.077802\n H 3.058375 -0.337603 -1.804623\n H 1.511594 -0.404179 -0.152372\n H 2.115774 1.252939 -0.302329\n H 2.862299 2.240305 2.181469\n H 3.425764 -1.983888 1.756909"
  },
  {
    "path": "test/qm7/6654.xyz",
    "content": "10\ncharge = 0\n O 2.249006 -1.321288 -0.183934\n C 2.132403 -0.127710 -0.068635\n C 2.829794 0.663597 0.936084\n C 2.764814 2.006755 1.145278\n O 3.544250 2.356406 2.153914\n N 4.168650 1.227222 2.660738\n C 3.743872 0.236857 1.940115\n H 1.466833 0.449378 -0.742708\n H 2.218461 2.802316 0.660670\n H 4.091016 -0.765812 2.141770"
  },
  {
    "path": "test/qm7/6655.xyz",
    "content": "12\ncharge = 0\n O 2.587230 0.817252 -0.991774\n C 2.071656 -0.090804 -0.044556\n C 2.711057 -1.410915 -0.263436\n C 3.631382 -1.777376 -1.178877\n O 3.910457 -3.097118 -0.983190\n C 3.133252 -3.451993 0.050048\n N 2.401114 -2.505983 0.521919\n H 2.172157 1.670578 -0.852755\n H 0.982579 -0.202591 -0.140233\n H 2.275012 0.236909 0.984526\n H 4.149247 -1.270971 -1.972994\n H 3.194157 -4.477088 0.381344"
  },
  {
    "path": "test/qm7/6656.xyz",
    "content": "10\ncharge = 0\n O 1.417203 -0.671238 -0.626676\n C 2.108095 0.089139 -0.004543\n C 2.854807 -0.249828 1.207475\n C 3.641580 0.591338 1.927344\n O 4.151197 -0.095915 2.966534\n C 3.639536 -1.343414 2.824074\n N 2.872345 -1.495874 1.811570\n H 2.232252 1.146963 -0.321147\n H 3.918903 1.628460 1.836722\n H 3.926881 -2.070423 3.567867"
  },
  {
    "path": "test/qm7/6657.xyz",
    "content": "16\ncharge = 0\n O 1.156078 0.766718 0.986754\n C 2.063929 0.051730 0.175253\n C 2.679712 0.986344 -0.829900\n C 3.750462 0.352580 -1.695746\n O 4.460453 1.314781 -2.421966\n C 1.903637 2.125514 -1.343654\n N 3.019847 2.340684 -0.413000\n H 0.849079 0.190151 1.688786\n H 1.560279 -0.766726 -0.358455\n H 2.866460 -0.389278 0.783826\n H 3.298413 -0.344083 -2.409124\n H 4.425697 -0.229626 -1.046927\n H 4.520725 2.080568 -1.829285\n H 0.900243 2.263387 -0.958362\n H 2.083910 2.474655 -2.354076\n H 2.657175 2.515291 0.518694"
  },
  {
    "path": "test/qm7/6658.xyz",
    "content": "12\ncharge = 0\n O 2.433925 1.031316 -0.552997\n C 2.268020 -0.030990 -0.028125\n C 2.905241 -0.443018 1.278754\n C 3.344169 -1.903879 1.308281\n O 2.769202 -2.464750 2.504378\n N 1.865364 -1.585590 3.027765\n C 1.894155 -0.487114 2.395549\n H 1.600255 -0.800498 -0.475457\n H 3.699135 0.274449 1.505646\n H 4.424495 -2.035622 1.356304\n H 2.949981 -2.461174 0.450571\n H 1.251538 0.328282 2.699241"
  },
  {
    "path": "test/qm7/6659.xyz",
    "content": "14\ncharge = 0\n O 3.352322 -0.621726 -0.796060\n C 2.314638 -0.121521 0.016898\n C 2.904624 0.953026 0.916998\n C 1.881102 1.635053 1.817676\n O 1.675558 2.941454 1.252706\n N 2.660921 3.193194 0.323553\n C 3.359513 2.151241 0.138268\n H 2.983799 -1.248862 -1.421925\n H 1.882310 -0.914619 0.643288\n H 1.505589 0.315128 -0.584796\n H 3.726163 0.507475 1.484008\n H 2.248744 1.756666 2.840561\n H 0.914771 1.125772 1.844253\n H 4.167945 2.170519 -0.579537"
  },
  {
    "path": "test/qm7/6660.xyz",
    "content": "12\ncharge = 0\n O 2.917233 0.013127 -1.113360\n C 2.300572 0.151976 -0.087758\n C 2.908818 0.714409 1.139930\n N 4.351275 0.831701 1.191511\n C 3.591384 2.046331 0.967464\n C 3.546444 3.028670 2.010248\n C 3.489555 3.868654 2.865392\n H 1.233589 -0.134918 -0.016188\n H 2.408102 0.518748 2.081666\n H 4.717407 0.510456 0.295659\n H 3.570153 2.439673 -0.045904\n H 3.449158 4.610172 3.628039"
  },
  {
    "path": "test/qm7/6661.xyz",
    "content": "16\ncharge = 0\n O 2.227048 0.670916 1.465649\n C 2.149331 0.117028 0.168712\n C 2.533646 1.164188 -0.837729\n N 2.142627 2.545733 -0.648198\n C 3.565312 2.180149 -0.523032\n C 4.471805 2.696760 -1.556777\n C 5.758033 2.959069 -1.362920\n H 1.871374 0.039974 2.093713\n H 1.126528 -0.223390 -0.047559\n H 2.820389 -0.746674 0.062688\n H 2.459946 0.816224 -1.865836\n H 1.758216 2.650378 0.286883\n H 3.968569 2.136895 0.484638\n H 4.020966 2.860881 -2.533040\n H 6.225776 2.814284 -0.393972\n H 6.388025 3.327606 -2.163400"
  },
  {
    "path": "test/qm7/6662.xyz",
    "content": "14\ncharge = 0\n O 2.937481 1.161253 0.288212\n C 2.390012 -0.112118 0.033581\n C 2.959378 -1.083393 1.019516\n N 2.918511 -2.505671 0.732900\n C 4.212818 -1.807556 0.692641\n C 5.180136 -2.146662 1.695982\n C 6.007045 -2.411537 2.524802\n H 2.451535 1.814709 -0.219654\n H 2.627564 -0.456302 -0.985932\n H 1.295191 -0.100295 0.133658\n H 2.783469 -0.837410 2.062304\n H 2.597313 -2.668583 -0.217328\n H 4.633302 -1.594427 -0.287023\n H 6.733955 -2.650316 3.264331"
  },
  {
    "path": "test/qm7/6663.xyz",
    "content": "11\ncharge = 0\n O 1.198306 -0.765453 0.434916\n C 2.010572 -0.093957 -0.144595\n C 2.947412 -0.673591 -1.144273\n N 3.078028 -2.113381 -1.190693\n C 2.293792 -1.480678 -2.228395\n C 2.839839 -1.464767 -3.559553\n N 3.252432 -1.427623 -4.631836\n H 2.100306 0.993226 0.038726\n H 3.835303 -0.102179 -1.391747\n H 2.440332 -2.511323 -0.501390\n H 1.211168 -1.556175 -2.181359"
  },
  {
    "path": "test/qm7/6664.xyz",
    "content": "13\ncharge = 0\n O 1.191441 -0.269654 0.284917\n C 2.544252 0.028708 0.039755\n C 3.040982 0.906661 1.146569\n N 4.199798 1.751566 0.939739\n C 2.877913 2.376792 1.023239\n C 2.624528 3.199741 2.175394\n N 2.394168 3.859493 3.088438\n H 0.916291 -0.979993 -0.299035\n H 2.676238 0.552868 -0.920577\n H 3.156969 -0.882866 0.007904\n H 2.977158 0.478128 2.141939\n H 4.501269 1.730475 -0.030134\n H 2.412702 2.740171 0.111842"
  },
  {
    "path": "test/qm7/6665.xyz",
    "content": "16\ncharge = 0\n O 0.874061 -0.403479 0.191012\n C 2.228871 -0.069288 -0.025304\n C 2.819891 -1.027694 -1.019564\n N 2.448348 -2.435704 -0.980180\n C 2.014381 -1.600179 -2.110177\n C 2.627542 -1.996078 -3.419975\n O 2.135520 -3.241214 -3.860154\n H 0.534938 0.127361 0.913792\n H 2.800029 -0.133235 0.911638\n H 2.330495 0.954799 -0.410794\n H 3.878145 -0.852610 -1.201602\n H 1.669044 -2.541889 -0.336801\n H 0.961716 -1.334319 -2.134597\n H 3.721333 -2.021663 -3.313811\n H 2.381309 -1.268912 -4.197974\n H 2.273379 -3.854488 -3.130090"
  },
  {
    "path": "test/qm7/6666.xyz",
    "content": "12\ncharge = 0\n O 0.888923 -0.184599 -0.170331\n C 1.999098 0.241663 0.017784\n C 2.999031 0.379814 -1.069603\n N 2.723314 -0.258692 -2.330649\n C 2.551775 1.181920 -2.259365\n C 3.568153 2.016185 -2.966130\n O 4.739796 1.765424 -2.985967\n H 2.331686 0.554643 1.026357\n H 4.046688 0.456696 -0.796684\n H 1.802517 -0.692944 -2.262677\n H 1.538690 1.573513 -2.231110\n H 3.164030 2.917286 -3.472726"
  },
  {
    "path": "test/qm7/6667.xyz",
    "content": "14\ncharge = 0\n O 2.990203 -0.477633 -1.169249\n C 2.384539 -0.037808 0.025393\n C 2.851331 -0.913000 1.155141\n N 3.120358 -2.311597 0.943741\n C 4.255431 -1.405007 1.176431\n C 4.929647 -1.568413 2.480778\n O 6.048323 -1.198953 2.716466\n H 2.668777 0.055450 -1.898564\n H 1.289624 -0.107642 -0.040951\n H 2.643559 1.005543 0.249683\n H 2.372921 -0.686151 2.105472\n H 3.080034 -2.512673 -0.051834\n H 4.886325 -1.127826 0.338954\n H 4.301327 -2.063370 3.253629"
  },
  {
    "path": "test/qm7/6668.xyz",
    "content": "16\ncharge = 0\n O 1.063834 0.264838 -0.084489\n C 2.408245 -0.088223 0.147932\n C 2.822590 -1.087891 -0.897556\n N 4.244005 -1.511728 -0.849777\n C 3.831941 -2.918421 -1.087574\n C 2.369822 -2.557101 -0.783367\n O 1.339812 -3.058296 -1.575582\n H 0.784678 0.884763 0.592425\n H 2.538498 -0.534541 1.146620\n H 3.071729 0.787153 0.083381\n H 2.589124 -0.676597 -1.889013\n H 4.602651 -1.411208 0.093794\n H 4.316437 -3.672019 -0.463164\n H 3.982484 -3.188841 -2.138963\n H 2.104392 -2.798206 0.249978\n H 1.504458 -2.803881 -2.488143"
  },
  {
    "path": "test/qm7/6669.xyz",
    "content": "12\ncharge = 0\n O 1.772149 0.201394 1.307972\n C 2.028618 -0.229065 0.216813\n C 3.103979 -1.250383 -0.025031\n N 3.824437 -1.714732 1.157839\n C 3.147928 -3.030392 1.157160\n C 2.538448 -2.682989 -0.188850\n O 1.923774 -3.247393 -1.031618\n H 1.474958 0.097860 -0.684927\n H 3.725961 -0.925137 -0.868913\n H 3.590617 -1.147904 1.966113\n H 2.378963 -3.165339 1.927529\n H 3.817467 -3.894509 1.163213"
  },
  {
    "path": "test/qm7/6670.xyz",
    "content": "14\ncharge = 0\n O 1.080150 0.081347 0.166027\n C 2.454728 -0.176512 0.038361\n C 2.705379 -0.754722 -1.342104\n N 4.128444 -0.964999 -1.682499\n C 4.020939 -2.436239 -1.605112\n C 2.512958 -2.270222 -1.448027\n O 1.584126 -3.012116 -1.422189\n H 0.869203 0.214766 1.092288\n H 2.811608 -0.878254 0.806266\n H 3.046821 0.747662 0.130745\n H 2.151841 -0.165893 -2.081186\n H 4.773469 -0.559914 -1.016780\n H 4.486846 -2.909308 -0.732216\n H 4.343590 -2.965098 -2.506384"
  },
  {
    "path": "test/qm7/6671.xyz",
    "content": "14\ncharge = 0\n O 2.058845 0.969387 -0.825374\n C 1.961975 -0.067661 -0.232462\n C 3.087945 -1.077671 -0.081037\n N 2.564324 -2.432884 -0.004157\n C 3.112800 -3.128018 1.159397\n C 3.768750 -2.030486 1.931050\n C 3.767695 -0.895313 1.247226\n H 1.023541 -0.376955 0.276916\n H 3.789769 -0.904890 -0.910478\n H 2.676612 -2.944271 -0.864407\n H 3.842716 -3.907807 0.892686\n H 2.322565 -3.621809 1.738864\n H 4.200336 -2.175849 2.913256\n H 4.186206 0.051638 1.561319"
  },
  {
    "path": "test/qm7/6672.xyz",
    "content": "16\ncharge = 0\n O 3.409602 0.637565 -0.855142\n C 2.403963 0.032349 -0.066913\n C 2.641850 0.423165 1.383370\n N 1.668168 -0.231995 2.256686\n C 1.122159 0.734009 3.209022\n C 1.572084 2.049356 2.659802\n C 2.418464 1.878855 1.654738\n H 3.248037 0.425211 -1.776240\n H 2.436640 -1.062877 -0.147807\n H 1.399330 0.363991 -0.359350\n H 3.684497 0.153201 1.621700\n H 2.050346 -1.045652 2.712099\n H 1.498628 0.589150 4.234261\n H 0.027913 0.664248 3.265690\n H 1.236210 2.999400 3.056379\n H 2.902500 2.654745 1.077016"
  },
  {
    "path": "test/qm7/6673.xyz",
    "content": "13\ncharge = 0\n O 2.082020 1.008346 -0.330051\n C 2.235473 -0.074096 0.171593\n C 3.060486 -0.283462 1.384254\n N 3.207716 -1.445583 1.899502\n C 4.074378 -1.257402 3.064245\n C 4.411758 0.258057 3.141795\n N 3.687312 0.752833 1.987775\n H 1.776753 -0.996594 -0.226341\n H 4.970109 -1.874610 2.951386\n H 3.557770 -1.612030 3.960482\n H 5.485432 0.451997 3.057685\n H 4.056273 0.718245 4.068883\n H 3.633519 1.701101 1.665312"
  },
  {
    "path": "test/qm7/6674.xyz",
    "content": "15\ncharge = 0\n O 1.210841 0.204911 -0.221177\n C 2.541227 -0.178434 0.076277\n C 3.062489 0.493604 1.305671\n N 3.695924 -0.108787 2.233968\n C 4.079210 0.927785 3.193303\n C 3.223569 2.156314 2.835337\n N 2.901617 1.856455 1.445761\n H 0.630787 -0.210308 0.422682\n H 3.141673 0.129072 -0.784146\n H 2.649516 -1.258730 0.202111\n H 5.147815 1.143107 3.073158\n H 3.929220 0.585946 4.218775\n H 3.763478 3.099353 2.932761\n H 2.317427 2.208706 3.453301\n H 2.080607 2.263127 1.024908"
  },
  {
    "path": "test/qm7/6675.xyz",
    "content": "11\ncharge = 0\n O 2.589918 -1.091743 -0.151017\n C 2.081197 0.001957 -0.059853\n C 2.777325 1.228319 -0.409858\n N 2.292245 2.452491 -0.337936\n C 3.291089 3.261889 -0.761513\n C 4.401669 2.518912 -1.096608\n N 4.055612 1.230610 -0.866461\n H 1.046457 0.151258 0.297247\n H 3.176599 4.333891 -0.809307\n H 5.373348 2.802235 -1.466993\n H 4.612231 0.401360 -0.996601"
  },
  {
    "path": "test/qm7/6676.xyz",
    "content": "13\ncharge = 0\n O 3.301311 -1.034806 -0.313172\n C 2.258437 -0.110466 -0.064544\n C 2.702208 1.036026 0.777101\n N 2.323721 2.284212 0.656734\n C 2.955323 2.959309 1.665290\n C 3.732454 2.107703 2.396554\n N 3.556020 0.879777 1.818807\n H 3.953231 -0.604980 -0.873999\n H 1.479612 -0.683294 0.447573\n H 1.820453 0.292568 -0.982865\n H 2.823692 4.021226 1.804252\n H 4.382283 2.260928 3.242025\n H 3.999646 0.014998 2.076543"
  },
  {
    "path": "test/qm7/6677.xyz",
    "content": "12\ncharge = 0\n O 0.969819 -0.364443 -0.103445\n C 2.303164 0.098896 -0.064421\n C 2.801900 0.270813 -1.449556\n N 3.210226 1.357609 -2.011867\n C 3.587392 0.971688 -3.281583\n C 3.377354 -0.353524 -3.415091\n O 2.877954 -0.816455 -2.242309\n H 0.718769 -0.633866 0.783051\n H 2.952936 -0.613617 0.462035\n H 2.389779 1.074992 0.423853\n H 3.975714 1.672744 -4.002629\n H 3.510303 -1.070140 -4.207147"
  },
  {
    "path": "test/qm7/6678.xyz",
    "content": "10\ncharge = 0\n O 2.541412 -1.216131 0.217743\n C 2.199836 -0.085716 -0.003496\n C 2.848452 0.799217 -0.975378\n N 2.503931 2.022123 -1.236409\n C 3.388999 2.432547 -2.196632\n C 4.238585 1.410883 -2.468418\n O 3.901160 0.363460 -1.693301\n H 1.352007 0.402427 0.511812\n H 3.360050 3.421350 -2.625362\n H 5.073586 1.278040 -3.135559"
  },
  {
    "path": "test/qm7/6679.xyz",
    "content": "13\ncharge = 0\n O 2.238851 1.070638 0.062506\n C 2.322743 -0.135427 0.157136\n C 2.886712 -0.981943 -0.865314\n N 2.942634 -2.263998 -0.692456\n N 3.491542 -2.825743 -1.746518\n C 3.879113 -1.893056 -2.800069\n C 3.455079 -0.544525 -2.190126\n H 1.965003 -0.680354 1.053057\n H 3.601830 -3.822144 -1.760922\n H 3.353759 -2.119786 -3.731957\n H 4.953774 -1.950780 -2.993719\n H 2.707860 -0.022196 -2.790556\n H 4.291881 0.143604 -2.056040"
  },
  {
    "path": "test/qm7/6680.xyz",
    "content": "11\ncharge = 0\n O 1.557823 -0.617950 -0.555527\n C 2.239836 0.234973 -0.048070\n C 3.013853 0.014213 1.182646\n N 3.726515 0.960086 1.682658\n N 4.361255 0.490076 2.851136\n C 4.017648 -0.731837 3.032003\n C 3.095529 -1.229743 1.985112\n H 2.336757 1.252324 -0.469845\n H 4.392891 -1.293802 3.879324\n H 2.124462 -1.552036 2.376697\n H 3.495041 -2.079094 1.420157"
  },
  {
    "path": "test/qm7/6681.xyz",
    "content": "15\ncharge = 0\n O 1.462014 0.854801 0.893235\n C 2.307761 0.004427 0.136650\n C 2.935046 -1.055940 0.969068\n N 2.768563 -2.297405 0.719245\n N 3.540337 -3.041013 1.584010\n C 3.867959 -2.212883 2.747924\n C 3.866682 -0.819048 2.129005\n H 0.742292 0.317441 1.235497\n H 3.075446 0.662018 -0.283158\n H 1.775581 -0.469836 -0.695091\n H 3.097189 -3.926941 1.777673\n H 4.824858 -2.505619 3.180670\n H 3.091735 -2.285733 3.523387\n H 4.859418 -0.538118 1.754248\n H 3.528908 -0.032652 2.803329"
  },
  {
    "path": "test/qm7/6682.xyz",
    "content": "13\ncharge = 0\n O 2.883256 -1.274413 0.012629\n C 2.570401 0.095916 -0.151016\n C 2.723293 0.853593 1.124463\n N 1.739208 1.454314 1.683148\n N 2.184559 2.052591 2.892772\n C 3.426546 1.791766 3.039939\n C 3.972600 0.980976 1.924390\n H 2.194670 -1.672030 0.552956\n H 1.553283 0.248039 -0.525441\n H 3.270271 0.473677 -0.901393\n H 3.973729 2.148430 3.904957\n H 4.374813 0.012902 2.241126\n H 4.775670 1.489448 1.378860"
  },
  {
    "path": "test/qm7/6683.xyz",
    "content": "12\ncharge = 0\n O 1.220164 -0.039705 -0.340384\n C 2.300023 -0.062030 0.196772\n C 2.967090 1.142489 0.685334\n N 4.112721 1.033720 1.244482\n O 4.573436 2.237710 1.629836\n C 3.615062 3.275594 1.283000\n C 2.457386 2.546508 0.611149\n H 2.864387 -0.999183 0.358557\n H 4.126442 3.981893 0.627804\n H 3.336074 3.780372 2.208731\n H 2.288052 2.850433 -0.423566\n H 1.507563 2.649510 1.139296"
  },
  {
    "path": "test/qm7/6685.xyz",
    "content": "16\ncharge = 0\n O 0.888485 0.146249 -0.180742\n C 2.279198 -0.096333 -0.192825\n C 2.874131 0.362060 1.114219\n O 4.250814 0.086715 1.020285\n C 2.562291 1.784873 1.618782\n N 2.463694 1.232750 2.982850\n C 2.237459 -0.117264 2.433736\n H 0.521669 -0.148636 -1.016191\n H 2.778104 0.448125 -1.005555\n H 2.502806 -1.164521 -0.314679\n H 4.657711 0.370486 1.844759\n H 1.616934 2.156884 1.209336\n H 3.351218 2.528768 1.473733\n H 1.713243 1.604010 3.550265\n H 1.183393 -0.381828 2.297030\n H 2.761437 -0.924860 2.953408"
  },
  {
    "path": "test/qm7/6686.xyz",
    "content": "18\ncharge = 0\n O 2.700032 0.983234 -0.888017\n C 2.309531 -0.377251 -0.879382\n C 3.166834 -1.136030 0.108651\n C 4.629164 -1.262722 -0.287011\n C 5.528424 -0.053670 0.045457\n C 6.013898 -0.867783 1.253624\n N 5.443119 -2.076615 0.636440\n H 2.173191 1.448694 -1.541003\n H 2.426667 -0.821859 -1.878715\n H 1.252710 -0.474347 -0.595014\n H 2.747308 -2.146313 0.196915\n H 3.080726 -0.665970 1.095330\n H 4.685262 -1.617709 -1.324120\n H 5.019097 0.887685 0.237239\n H 6.309911 0.100588 -0.698541\n H 5.529620 -0.563255 2.189937\n H 7.092948 -0.916936 1.423840\n H 4.917148 -2.680942 1.256360"
  },
  {
    "path": "test/qm7/6687.xyz",
    "content": "16\ncharge = 0\n O 2.539730 3.015587 -0.794410\n C 2.175831 1.883352 -0.630698\n C 3.083507 0.690515 -0.586663\n C 4.553232 1.005440 -0.782236\n C 5.247857 1.614019 0.451494\n C 5.819875 0.209934 0.703596\n N 5.453909 -0.157431 -0.674170\n H 1.094824 1.653697 -0.499065\n H 2.726691 -0.009183 -1.356728\n H 2.904648 0.178381 0.369784\n H 4.677914 1.564219 -1.713816\n H 4.600724 2.040238 1.217002\n H 6.009879 2.343865 0.182435\n H 5.273650 -0.336364 1.483172\n H 6.889050 0.136647 0.918320\n H 5.021469 -1.065094 -0.793918"
  },
  {
    "path": "test/qm7/6688.xyz",
    "content": "18\ncharge = 0\n O 2.970623 -1.931153 -1.421784\n C 2.426619 -0.677947 -1.792071\n C 3.137338 0.408203 -1.016600\n C 4.607780 0.533277 -1.340160\n C 5.450925 1.573168 -0.581766\n N 6.562573 0.610485 -0.559779\n C 5.616779 -0.494353 -0.796746\n H 2.552529 -2.615481 -1.948375\n H 1.350240 -0.642093 -1.574015\n H 2.554137 -0.501944 -2.870356\n H 3.005370 0.221697 0.055309\n H 2.636336 1.358830 -1.235668\n H 4.747501 0.657484 -2.418533\n H 5.019639 1.783809 0.408305\n H 5.669370 2.522357 -1.079920\n H 7.082068 0.563851 0.307251\n H 5.240760 -0.971047 0.117803\n H 5.971493 -1.271923 -1.476483"
  },
  {
    "path": "test/qm7/6689.xyz",
    "content": "16\ncharge = 0\n O 2.800921 2.023301 -1.885406\n C 2.229964 1.019685 -1.557107\n C 2.896758 -0.201901 -0.998220\n C 4.391797 -0.092273 -0.858972\n C 4.987398 0.815342 0.231385\n N 6.007872 -0.215774 0.480129\n C 5.159127 -1.229390 -0.162162\n H 1.124280 0.943470 -1.656268\n H 2.613496 -1.043432 -1.646853\n H 2.415572 -0.418972 -0.033969\n H 4.843403 0.143398 -1.824228\n H 4.281203 0.957808 1.062861\n H 5.373843 1.788860 -0.075110\n H 6.240170 -0.384628 1.450019\n H 4.510877 -1.781233 0.534939\n H 5.692518 -1.948649 -0.789940"
  },
  {
    "path": "test/qm7/6690.xyz",
    "content": "18\ncharge = 0\n O 1.858648 -3.524707 1.621149\n C 2.936179 -3.277159 0.739039\n C 2.515425 -2.180798 -0.213555\n C 3.614268 -1.741351 -1.173792\n C 4.084479 -2.821621 -2.108624\n C 5.410393 -2.738438 -2.746041\n N 5.146630 -3.747211 -1.720418\n H 2.076893 -4.283998 2.165527\n H 3.202348 -4.182786 0.179393\n H 3.829714 -2.956382 1.297825\n H 2.180295 -1.323338 0.378036\n H 1.644414 -2.527544 -0.779533\n H 4.476884 -1.358962 -0.612127\n H 3.241877 -0.899835 -1.768202\n H 3.290020 -3.309168 -2.670623\n H 6.034693 -1.888143 -2.486870\n H 5.565571 -3.128622 -3.745909\n H 5.555428 -3.451558 -0.839276"
  },
  {
    "path": "test/qm7/6691.xyz",
    "content": "16\ncharge = 0\n O 2.495327 -0.759465 0.297729\n C 2.233381 -0.016377 -0.608286\n C 3.004978 1.221440 -0.949520\n C 4.177140 1.507009 -0.028259\n C 4.939440 2.734863 -0.434480\n C 6.383788 2.846467 -0.169914\n N 5.894693 2.677218 -1.538595\n H 1.364384 -0.222206 -1.271363\n H 2.289541 2.055220 -0.961617\n H 3.327103 1.123096 -1.995432\n H 4.849999 0.643019 -0.014171\n H 3.811560 1.616445 0.997481\n H 4.358468 3.655241 -0.432197\n H 6.869827 2.004744 0.314511\n H 6.829147 3.812294 0.041722\n H 6.025623 1.713002 -1.829901"
  },
  {
    "path": "test/qm7/6692.xyz",
    "content": "12\ncharge = 0\n O 2.644459 -1.213551 -1.790836\n C 3.086576 -0.517738 -0.902942\n C 3.117934 0.925648 -1.005226\n C 3.155556 2.124930 -1.066471\n C 3.621005 -1.091114 0.359189\n C 2.709257 -2.036681 1.068315\n N 3.879575 -2.519633 0.377188\n H 3.180634 3.187791 -1.137484\n H 4.293342 -0.464638 0.934222\n H 1.734200 -2.199808 0.620450\n H 2.751107 -2.072999 2.151088\n H 3.603647 -2.890428 -0.530913"
  },
  {
    "path": "test/qm7/6693.xyz",
    "content": "14\ncharge = 0\n O 1.516360 0.854792 0.266374\n C 2.558939 0.429430 -0.164820\n C 3.076767 -0.911633 0.090808\n C 4.256811 -1.288864 -0.410427\n C 4.929079 -2.579360 -0.228630\n C 5.399063 -2.978476 1.130336\n N 4.313441 -3.686976 0.483091\n H 3.210534 1.060239 -0.809170\n H 2.450398 -1.559953 0.697142\n H 4.796741 -0.569906 -1.025883\n H 5.544444 -2.889282 -1.068445\n H 5.170851 -2.297730 1.944074\n H 6.327568 -3.530873 1.225577\n H 3.419104 -3.410829 0.873863"
  },
  {
    "path": "test/qm7/6694.xyz",
    "content": "12\ncharge = 0\n O 0.844377 -0.315203 -0.234455\n C 2.036097 -0.303145 -0.051825\n C 2.894506 -1.437327 -0.242126\n C 3.650672 -2.368659 -0.387255\n C 4.518197 -3.481949 -0.590163\n C 4.058925 -4.830530 -0.150577\n N 4.144927 -4.520786 -1.559674\n H 2.558969 0.612683 0.284517\n H 5.580751 -3.263930 -0.563732\n H 3.084450 -4.890724 0.321273\n H 4.805061 -5.525325 0.218465\n H 3.224879 -4.316784 -1.937057"
  },
  {
    "path": "test/qm7/6695.xyz",
    "content": "16\ncharge = 0\n O 1.074518 0.224597 -0.925810\n C 2.382847 -0.051376 -0.449689\n C 2.828886 -1.419063 -0.860256\n C 3.211544 -2.361634 -0.010310\n C 3.304554 1.014016 -0.997368\n C 3.113258 1.557281 -2.353440\n N 2.824473 2.373908 -1.173319\n H 0.497319 -0.485872 -0.635802\n H 2.401334 0.013758 0.648923\n H 2.823028 -1.608143 -1.931680\n H 3.221290 -2.183750 1.061104\n H 3.536385 -3.338640 -0.348866\n H 4.313884 0.942068 -0.601635\n H 2.272361 1.183657 -2.927280\n H 3.974326 1.872482 -2.932455\n H 1.819093 2.381702 -1.026116"
  },
  {
    "path": "test/qm7/6696.xyz",
    "content": "14\ncharge = 0\n O 1.064516 0.186630 -0.116584\n C 2.459589 0.003821 0.052955\n C 2.952114 -1.120793 -0.743106\n C 3.328103 -2.054790 -1.397479\n C 3.121066 1.313394 -0.304041\n C 4.530174 1.362568 -0.729264\n N 3.455494 1.645502 -1.675572\n H 0.626774 -0.652815 0.050300\n H 2.685178 -0.206714 1.109942\n H 3.660440 -2.886378 -1.973766\n H 2.710040 2.139347 0.269251\n H 5.061074 0.420053 -0.820175\n H 5.141240 2.215128 -0.454602\n H 3.300620 0.839148 -2.274669"
  },
  {
    "path": "test/qm7/6697.xyz",
    "content": "16\ncharge = 0\n O 3.811031 0.987930 -0.556964\n C 2.941647 0.227504 0.247277\n C 3.385074 -1.193218 0.300946\n C 4.442751 -1.682342 -0.332929\n C 4.904451 -3.083375 -0.278957\n C 5.797199 -3.542313 0.811534\n N 4.423568 -4.028450 0.715878\n H 3.483215 1.888538 -0.591343\n H 1.911636 0.260958 -0.141852\n H 2.901622 0.626409 1.273573\n H 2.752756 -1.837729 0.908564\n H 5.026478 -1.013295 -0.959223\n H 5.062875 -3.537295 -1.255280\n H 6.036399 -2.821183 1.586599\n H 6.565278 -4.281143 0.609134\n H 3.846841 -3.550496 1.400044"
  },
  {
    "path": "test/qm7/6698.xyz",
    "content": "16\ncharge = 0\n O 1.053356 -0.164135 0.429115\n C 2.457888 -0.185245 0.373239\n C 2.948727 -1.364708 -0.409611\n C 2.123618 -2.254401 -0.948193\n C 4.428617 -1.427704 -0.514973\n C 5.112538 -2.133259 -1.609439\n N 5.116102 -0.671868 -1.575212\n H 0.781696 0.606176 0.931754\n H 2.896135 -0.238489 1.382746\n H 2.853842 0.731771 -0.090082\n H 1.051307 -2.140070 -0.855232\n H 2.499325 -3.118064 -1.483105\n H 4.952097 -1.356555 0.436933\n H 4.503003 -2.627741 -2.357527\n H 6.075115 -2.597818 -1.425981\n H 4.419623 -0.328299 -2.230731"
  },
  {
    "path": "test/qm7/6699.xyz",
    "content": "14\ncharge = 0\n O 1.057529 -0.181829 -0.216241\n C 2.437379 0.067335 -0.026872\n C 2.903468 1.046791 -0.990935\n C 3.304557 1.856768 -1.785627\n C 3.791935 2.825788 -2.721338\n C 2.891888 3.919134 -3.168270\n N 4.011722 4.213558 -2.292127\n H 0.785747 -0.833413 0.435443\n H 3.027569 -0.851759 -0.150851\n H 2.635138 0.447041 0.985790\n H 4.541755 2.464505 -3.418220\n H 1.887080 3.925047 -2.760576\n H 2.987934 4.292857 -4.181768\n H 3.687601 4.318378 -1.336208"
  },
  {
    "path": "test/qm7/6700.xyz",
    "content": "10\ncharge = 0\n O 2.626817 1.186989 -0.437459\n C 2.459055 0.048368 -0.110609\n C 3.090870 -0.584616 1.112991\n C 2.133241 -1.311253 1.924079\n C 1.317850 -1.897448 2.578244\n C 1.624924 -0.844815 -0.932867\n N 1.002331 -1.541204 -1.603279\n H 3.576491 0.215842 1.675453\n H 3.873749 -1.267720 0.757224\n H 0.596972 -2.422752 3.159903"
  },
  {
    "path": "test/qm7/6701.xyz",
    "content": "12\ncharge = 0\n O 0.952600 0.365436 -0.250305\n C 2.136351 0.215031 -0.095399\n C 2.730002 -0.873746 0.689284\n C 4.050708 -0.986551 0.798942\n C 4.747302 -2.080669 1.547909\n C 5.741020 -1.564284 2.480368\n N 6.525486 -1.145173 3.207688\n H 2.870164 0.913771 -0.551941\n H 2.043537 -1.568974 1.163787\n H 4.690210 -0.255334 0.308757\n H 5.267648 -2.738764 0.841055\n H 4.030572 -2.697542 2.095256"
  },
  {
    "path": "test/qm7/6702.xyz",
    "content": "10\ncharge = 0\n O 1.404096 -0.320620 0.929702\n C 2.200246 0.017756 0.113505\n C 2.987908 -1.002462 -0.746447\n C 2.615697 -0.816770 -2.141399\n C 2.263615 -0.622301 -3.269774\n C 4.418617 -0.808170 -0.525022\n N 5.532493 -0.626373 -0.310626\n H 2.429569 1.075651 -0.113306\n H 2.704323 -2.000811 -0.397552\n H 1.960636 -0.463699 -4.278581"
  },
  {
    "path": "test/qm7/6703.xyz",
    "content": "10\ncharge = 0\n O 0.981266 -0.234025 -0.007716\n C 2.177383 -0.116318 -0.019003\n C 2.872323 0.983842 -0.644010\n C 3.495078 1.879528 -1.150854\n C 4.248815 2.960638 -1.762369\n C 3.409974 3.966908 -2.407451\n N 2.772979 4.771567 -2.921647\n H 2.840295 -0.861204 0.460250\n H 4.940529 2.553138 -2.508232\n H 4.866459 3.455426 -1.004389"
  },
  {
    "path": "test/qm7/6704.xyz",
    "content": "12\ncharge = 0\n O 2.257643 -0.893306 -0.617239\n C 1.969397 -0.007691 0.135441\n C 2.966738 0.832169 0.894064\n C 4.384138 0.542738 0.559916\n C 5.291377 1.486540 0.313487\n C 6.648768 1.188290 0.014306\n N 7.755225 0.974662 -0.225697\n H 0.907901 0.247631 0.339818\n H 2.775266 0.629042 1.959432\n H 2.715043 1.888810 0.751922\n H 4.673290 -0.502284 0.515113\n H 5.030692 2.540699 0.332637"
  },
  {
    "path": "test/qm7/6705.xyz",
    "content": "10\ncharge = 0\n O 1.232381 -0.288891 -0.501016\n C 2.270032 0.013997 0.004757\n C 3.088371 -0.961918 0.844665\n C 4.511703 -0.772770 0.699133\n C 5.691774 -0.584752 0.544090\n C 7.033814 -0.382115 0.379284\n N 8.167268 -0.209084 0.240105\n H 2.694877 1.033587 -0.085160\n H 2.788883 -1.981176 0.587416\n H 2.802396 -0.793077 1.892126"
  },
  {
    "path": "test/qm7/6706.xyz",
    "content": "14\ncharge = 0\n O 3.426284 -3.532293 -1.238312\n C 2.650636 -2.666258 -1.541969\n C 2.977837 -1.203230 -1.581476\n C 4.418091 -0.866324 -1.244226\n C 5.420210 -1.318782 -2.310690\n C 5.161657 -0.709596 -3.606111\n N 4.924980 -0.217535 -4.618279\n H 1.602866 -2.918560 -1.811377\n H 2.286419 -0.711387 -0.884948\n H 2.691829 -0.823129 -2.571342\n H 4.694899 -1.350992 -0.305301\n H 4.512335 0.211939 -1.097393\n H 5.385094 -2.405190 -2.422325\n H 6.437474 -1.058073 -2.006840"
  },
  {
    "path": "test/qm7/6707.xyz",
    "content": "14\ncharge = 0\n O 0.850431 -0.219394 -0.496430\n C 2.222254 -0.196381 -0.204118\n C 2.660464 1.141563 0.413697\n C 2.398022 2.257519 -0.541857\n C 1.425247 3.149844 -0.401660\n C 2.514149 -1.296399 0.718519\n N 2.790864 -2.139851 1.447526\n H 0.632582 0.641110 -0.876867\n H 2.818465 -0.380217 -1.111402\n H 3.724983 1.080218 0.658493\n H 2.106219 1.289167 1.343698\n H 3.037052 2.302289 -1.422247\n H 0.772988 3.143616 0.466449\n H 1.261568 3.930206 -1.135719"
  },
  {
    "path": "test/qm7/6708.xyz",
    "content": "12\ncharge = 0\n O 0.973518 -0.013450 0.066666\n C 2.371821 0.130001 0.089571\n C 2.837477 0.911789 1.331146\n C 4.266478 1.157397 1.342218\n C 5.449522 1.352405 1.318684\n C 2.954282 -1.215064 0.071129\n N 3.424960 -2.262307 0.063034\n H 0.588156 0.815725 -0.228989\n H 2.739368 0.644773 -0.807762\n H 2.530561 0.360529 2.224165\n H 2.297278 1.864365 1.337912\n H 6.501278 1.516928 1.308626"
  },
  {
    "path": "test/qm7/6709.xyz",
    "content": "14\ncharge = 0\n O 2.246473 0.620533 1.487592\n C 2.628140 0.372221 0.148073\n C 2.900090 -1.083376 -0.000177\n C 4.019326 -1.583971 -0.500283\n C 4.275893 -3.054478 -0.660375\n C 4.572742 -3.419719 -2.040347\n N 4.811853 -3.694104 -3.130650\n H 1.901028 1.514284 1.545522\n H 3.519064 0.949737 -0.131824\n H 1.818535 0.653062 -0.541960\n H 2.100761 -1.745577 0.326788\n H 4.819423 -0.920649 -0.819241\n H 3.412935 -3.634779 -0.323817\n H 5.131065 -3.361902 -0.047391"
  },
  {
    "path": "test/qm7/6710.xyz",
    "content": "14\ncharge = 0\n O 3.196801 1.111853 -1.179405\n C 2.486641 0.483454 -0.128599\n C 2.941839 -0.938164 -0.016589\n C 2.087474 -1.950508 0.019576\n C 4.438113 -1.096750 0.074913\n C 4.886409 -2.467990 0.233244\n N 5.235759 -3.555445 0.361339\n H 3.031741 2.056442 -1.141991\n H 1.404915 0.504468 -0.304375\n H 2.683681 0.996533 0.825608\n H 1.021333 -1.777983 -0.072679\n H 2.419005 -2.974880 0.145210\n H 4.825051 -0.507179 0.914899\n H 4.898927 -0.673051 -0.822950"
  },
  {
    "path": "test/qm7/6711.xyz",
    "content": "14\ncharge = 0\n O 1.113449 0.100158 0.216379\n C 2.504733 0.032807 0.038219\n C 3.024116 -1.073940 0.963167\n C 2.550075 -2.441457 0.553969\n C 1.731207 -3.183989 1.279025\n C 4.483851 -1.022765 0.987810\n N 5.632640 -0.977656 0.981914\n H 0.751660 0.734407 -0.406358\n H 2.995305 0.976807 0.306848\n H 2.775892 -0.209222 -0.997855\n H 2.664197 -0.853797 1.974046\n H 2.917018 -2.798889 -0.404951\n H 1.353833 -2.844480 2.237911\n H 1.403294 -4.157744 0.935595"
  },
  {
    "path": "test/qm7/6712.xyz",
    "content": "12\ncharge = 0\n O 2.464927 -0.355632 1.272925\n C 2.164947 0.055717 -0.025698\n C 2.806823 -0.871900 -1.088993\n C 2.411037 -0.490905 -2.437318\n C 2.048887 -0.149575 -3.527188\n C 4.259954 -0.857017 -0.919318\n N 5.389548 -0.815903 -0.711419\n H 3.391652 -0.172143 1.457291\n H 2.475399 1.087177 -0.225942\n H 1.082659 -0.006323 -0.145154\n H 2.466709 -1.893281 -0.880072\n H 1.735909 0.145524 -4.501305"
  },
  {
    "path": "test/qm7/6713.xyz",
    "content": "12\ncharge = 0\n O 0.943044 0.050183 -0.134276\n C 2.352412 0.104274 -0.062726\n C 2.850405 -1.051636 0.663744\n C 3.283557 -2.001316 1.254144\n C 3.787390 -3.157300 1.980293\n C 4.726809 -3.960938 1.201556\n N 5.470196 -4.602089 0.605667\n H 0.644677 0.809926 -0.640947\n H 2.692551 1.014592 0.450712\n H 2.806140 0.103128 -1.063659\n H 2.953605 -3.801452 2.280423\n H 4.288812 -2.844671 2.902669"
  },
  {
    "path": "test/qm7/6714.xyz",
    "content": "14\ncharge = 0\n O 2.778010 -0.750992 1.127217\n C 2.291019 0.088432 0.102396\n C 2.823719 -0.434639 -1.220935\n C 4.307248 -0.378914 -1.302620\n C 4.980330 0.213076 -2.290253\n C 6.400563 0.249798 -2.338755\n N 7.550696 0.294215 -2.399643\n H 2.520588 -0.388927 1.977677\n H 2.619172 1.126128 0.249349\n H 1.193425 0.081349 0.072371\n H 2.371191 0.126969 -2.042658\n H 2.500608 -1.478520 -1.316244\n H 4.855502 -0.851973 -0.493398\n H 4.463727 0.697407 -3.113813"
  },
  {
    "path": "test/qm7/6715.xyz",
    "content": "14\ncharge = 0\n O 2.460898 0.537154 -1.213926\n C 2.042628 -0.238901 -0.112856\n C 3.052273 -0.054552 1.003652\n C 4.412324 -0.601657 0.672805\n C 5.521620 0.130359 0.595378\n C 4.477862 -2.010477 0.424398\n N 4.483424 -3.146657 0.232244\n H 1.923180 0.311343 -1.975777\n H 1.973825 -1.302709 -0.376298\n H 1.056289 0.082562 0.247329\n H 2.668087 -0.554909 1.898818\n H 3.147254 1.009686 1.231418\n H 5.486312 1.198956 0.770411\n H 6.479024 -0.313397 0.353804"
  },
  {
    "path": "test/qm7/6716.xyz",
    "content": "12\ncharge = 0\n O 1.018603 0.137376 0.008958\n C 2.421359 0.058418 -0.070733\n C 2.967176 1.065622 0.933432\n C 4.411377 1.093703 0.960366\n C 5.616961 1.100899 0.966728\n C 6.983728 1.114398 0.979133\n N 8.139024 1.123888 0.988764\n H 0.636095 -0.486141 -0.612537\n H 2.786705 0.309617 -1.074367\n H 2.787550 -0.944300 0.182874\n H 2.585581 0.818520 1.929605\n H 2.584612 2.060841 0.684007"
  },
  {
    "path": "test/qm7/6717.xyz",
    "content": "16\ncharge = 0\n O 2.650289 -1.232430 0.643209\n C 2.295259 0.038962 0.132231\n C 2.884733 0.177929 -1.252303\n C 4.403016 0.121639 -1.253478\n C 5.007959 0.222042 -2.654766\n C 4.700912 1.484101 -3.312056\n N 4.448259 2.488615 -3.811562\n H 2.295488 -1.319139 1.530336\n H 2.678861 0.840647 0.780092\n H 1.204116 0.147532 0.078035\n H 2.543939 1.125365 -1.682585\n H 2.483330 -0.622805 -1.883690\n H 4.733276 -0.818695 -0.807384\n H 4.804518 0.928376 -0.631868\n H 4.636622 -0.588864 -3.289481\n H 6.095924 0.119915 -2.612642"
  },
  {
    "path": "test/qm7/6718.xyz",
    "content": "14\ncharge = 0\n O 1.589463 0.358536 -0.926413\n C 2.615188 -0.082322 -0.056007\n C 3.054940 1.065280 0.779071\n C 4.326726 1.428031 0.947775\n C 4.727626 2.521267 1.800430\n N 5.963180 2.805362 1.922153\n O 6.156126 3.875037 2.768358\n H 1.186119 -0.410869 -1.334800\n H 3.469958 -0.489201 -0.612612\n H 2.239165 -0.879258 0.604325\n H 2.260717 1.612993 1.281916\n H 5.127090 0.898866 0.437443\n H 3.969386 3.098311 2.333174\n H 7.111205 3.984676 2.769777"
  },
  {
    "path": "test/qm7/6719.xyz",
    "content": "14\ncharge = 0\n O 1.094325 0.118067 -0.464171\n C 2.484738 0.059466 -0.282222\n C 2.942257 1.142950 0.648197\n C 2.101443 1.998494 1.223445\n C 4.392775 1.175574 0.844223\n N 4.925644 1.785947 1.822034\n O 6.301671 1.705931 1.780991\n H 0.829971 -0.612855 -1.026023\n H 3.017534 0.175648 -1.239936\n H 2.791658 -0.913495 0.133299\n H 1.036860 1.921743 1.048802\n H 2.472192 2.781811 1.872225\n H 5.029848 0.650485 0.127386\n H 6.571583 2.176325 2.574760"
  },
  {
    "path": "test/qm7/6720.xyz",
    "content": "14\ncharge = 0\n O 2.947903 -0.471990 -1.009193\n C 2.130966 0.236503 -0.126409\n C 2.900510 1.007999 0.912405\n C 2.211349 1.805853 1.917458\n C 0.887385 1.916631 2.000034\n N 4.168627 0.892040 0.820759\n O 4.878661 1.594165 1.766555\n H 3.859036 -0.294316 -0.736058\n H 1.450909 -0.455424 0.390034\n H 1.501058 0.942611 -0.685455\n H 2.845306 2.327251 2.624444\n H 0.216147 1.412535 1.313796\n H 0.427307 2.524997 2.769256\n H 5.792056 1.392256 1.546494"
  },
  {
    "path": "test/qm7/6721.xyz",
    "content": "12\ncharge = 0\n O 1.018730 -0.422794 -0.019900\n C 2.377965 -0.053800 0.083391\n C 2.867278 0.393799 -1.207328\n C 3.316350 0.772810 -2.258032\n C 3.759100 1.202531 -3.530358\n N 4.961054 1.591369 -3.703040\n O 5.175197 1.962880 -5.008544\n H 0.726381 -0.712958 0.847937\n H 2.998654 -0.898244 0.416523\n H 2.518642 0.759935 0.809586\n H 3.050486 1.194127 -4.360056\n H 6.098655 2.230946 -5.011777"
  },
  {
    "path": "test/qm7/6722.xyz",
    "content": "16\ncharge = 0\n O 0.847413 0.045253 0.102910\n C 2.257428 0.014613 0.198744\n C 2.820117 0.016317 -1.203990\n C 4.345679 -0.042104 -1.233029\n C 4.988558 1.175265 -0.665986\n N 5.797404 1.082998 0.302900\n O 6.292551 2.321080 0.680817\n H 0.480715 0.077012 0.988999\n H 2.597611 -0.886260 0.730273\n H 2.633952 0.883652 0.755506\n H 2.464877 0.912033 -1.724411\n H 2.412291 -0.841995 -1.745187\n H 4.669975 -0.151285 -2.274280\n H 4.713063 -0.916379 -0.688965\n H 4.755138 2.153506 -1.095528\n H 6.885517 2.104416 1.405326"
  },
  {
    "path": "test/qm7/6723.xyz",
    "content": "18\ncharge = 0\n O 1.231227 -3.445824 1.254128\n C 2.275568 -3.329128 0.304904\n C 3.068206 -2.085718 0.635689\n C 4.194263 -1.817944 -0.344829\n N 5.171030 -2.890540 -0.344479\n C 6.490918 -2.544143 -0.820639\n C 6.242317 -2.764871 0.621486\n H 0.774381 -4.275650 1.102620\n H 1.869692 -3.244658 -0.714425\n H 2.934793 -4.204319 0.326797\n H 3.470839 -2.181316 1.649503\n H 2.389083 -1.227536 0.645050\n H 4.664222 -0.848308 -0.104985\n H 3.794159 -1.734872 -1.361642\n H 6.658360 -1.517716 -1.139987\n H 6.997040 -3.297977 -1.413906\n H 6.242415 -1.885500 1.262099\n H 6.563985 -3.682581 1.101438"
  },
  {
    "path": "test/qm7/6724.xyz",
    "content": "16\ncharge = 0\n O 2.355962 -0.784655 -0.635009\n C 2.010887 0.226206 -0.085317\n C 2.937111 1.212212 0.553022\n C 4.402089 0.846475 0.455455\n N 5.209398 1.820473 1.160641\n C 6.601163 1.882259 0.772793\n C 5.660405 2.953094 0.376525\n H 0.932180 0.489515 -0.019653\n H 2.636758 1.323993 1.602821\n H 2.737974 2.192592 0.099297\n H 4.692613 0.753447 -0.603544\n H 4.565280 -0.133586 0.911345\n H 6.938040 1.206285 -0.009697\n H 7.310416 2.044443 1.576956\n H 5.370261 2.989603 -0.671650\n H 5.671663 3.911054 0.884615"
  },
  {
    "path": "test/qm7/6726.xyz",
    "content": "14\ncharge = 0\n O 1.286616 -0.721621 0.809111\n C 2.422773 -0.526218 0.453620\n C 2.818718 0.423771 -0.578617\n C 4.105797 0.557001 -0.902642\n N 4.556427 1.444661 -1.885517\n C 5.930843 1.918351 -1.705357\n C 5.632711 0.918352 -2.736432\n H 3.265783 -1.085917 0.917155\n H 2.049860 1.010768 -1.068110\n H 4.856648 -0.051506 -0.383398\n H 6.461825 1.586446 -0.817582\n H 6.082066 2.957194 -1.973394\n H 5.955816 -0.103026 -2.557580\n H 5.554826 1.204063 -3.778558"
  },
  {
    "path": "test/qm7/6727.xyz",
    "content": "10\ncharge = 0\n O 1.068937 0.416588 -0.828958\n C 2.127524 0.217546 -0.295733\n C 2.791091 1.306598 0.547976\n C 3.460567 0.823564 1.740902\n N 3.981444 0.441253 2.690833\n C 2.863938 -1.013597 -0.448847\n C 3.498200 -2.027102 -0.560448\n H 2.023919 2.037795 0.808934\n H 3.528115 1.807428 -0.090943\n H 4.052063 -2.932262 -0.661417"
  },
  {
    "path": "test/qm7/6728.xyz",
    "content": "14\ncharge = 0\n O 0.942585 -0.205169 -0.100485\n C 2.317878 -0.028114 0.139645\n C 2.617311 -0.059346 1.653293\n C 1.860339 0.968897 2.345752\n N 1.225365 1.795631 2.831932\n C 3.046319 -1.138203 -0.544228\n C 4.101063 -0.964444 -1.324139\n H 0.458915 0.520117 0.309441\n H 2.666899 0.934446 -0.257816\n H 3.684744 0.093018 1.830659\n H 2.340483 -1.036369 2.059348\n H 2.653367 -2.134162 -0.352270\n H 4.492150 0.025435 -1.538371\n H 4.611072 -1.803637 -1.781871"
  },
  {
    "path": "test/qm7/6729.xyz",
    "content": "12\ncharge = 0\n O 1.045398 -0.041485 0.062918\n C 2.456384 -0.007606 0.099708\n C 2.908058 -1.247104 -0.680078\n C 4.339033 -1.475956 -0.598718\n N 5.470497 -1.660731 -0.521927\n C 2.995789 1.226277 -0.464204\n C 3.421003 2.252867 -0.915951\n H 0.713971 0.813950 0.350151\n H 2.817791 -0.099324 1.133615\n H 2.611137 -1.141179 -1.725951\n H 2.382307 -2.112443 -0.268402\n H 3.807222 3.159434 -1.319871"
  },
  {
    "path": "test/qm7/6730.xyz",
    "content": "15\ncharge = 0\n O 1.461622 -0.145794 0.833493\n C 2.552160 0.080754 -0.046215\n C 2.992118 -1.217514 -0.614659\n C 4.210936 -1.716220 -0.415014\n N 4.676631 -2.905800 -0.932007\n C 5.929294 -3.443693 -0.741511\n N 6.917891 -3.004524 -0.083322\n H 1.061476 0.701892 1.042660\n H 3.392505 0.556819 0.478287\n H 2.244632 0.756950 -0.857363\n H 2.262022 -1.764939 -1.206193\n H 4.926612 -1.173261 0.192465\n H 4.039457 -3.441231 -1.497545\n H 6.037974 -4.397466 -1.260704\n H 6.731279 -2.112974 0.370809"
  },
  {
    "path": "test/qm7/6731.xyz",
    "content": "15\ncharge = 0\n O 3.283867 0.162121 0.851086\n C 2.432429 0.083944 -0.280071\n C 2.828774 -1.109876 -1.102771\n C 1.904880 -1.905073 -1.646612\n N 4.203640 -1.225299 -1.224863\n C 4.950614 -1.853414 -2.194017\n N 4.600573 -2.382126 -3.290317\n H 3.216636 1.041675 1.227889\n H 2.538981 0.986779 -0.897580\n H 1.383318 -0.013982 0.015194\n H 0.859345 -1.700487 -1.458477\n H 2.139574 -2.772946 -2.244725\n H 4.713718 -0.768030 -0.484798\n H 6.011894 -1.852271 -1.936007\n H 3.600246 -2.297905 -3.450909"
  },
  {
    "path": "test/qm7/6732.xyz",
    "content": "17\ncharge = 0\n O 2.679201 0.795331 -0.924160\n C 2.354173 -0.033699 0.176669\n C 3.031840 0.523654 1.405920\n C 4.552986 0.512459 1.290596\n N 5.229440 1.030327 2.451865\n C 5.409196 0.329026 3.604779\n N 5.120118 -0.880888 3.871986\n H 2.269652 0.436256 -1.713940\n H 2.692977 -1.065454 0.000122\n H 1.268504 -0.064112 0.336626\n H 2.721657 -0.058188 2.278817\n H 2.689206 1.550635 1.567222\n H 4.857453 1.100311 0.423710\n H 4.903869 -0.510183 1.106556\n H 5.462789 2.006555 2.466825\n H 5.891001 0.924579 4.383813\n H 4.675539 -1.349911 3.084296"
  },
  {
    "path": "test/qm7/6733.xyz",
    "content": "14\ncharge = 0\n O 2.388297 0.931064 -1.083080\n C 2.561532 0.727435 0.086963\n C 2.154388 -0.524001 0.805113\n C 3.367899 -1.236627 1.406517\n N 3.004290 -2.365014 2.229429\n C 2.617699 -2.212848 3.514727\n O 2.572208 -1.152539 4.095385\n H 3.064109 1.489993 0.722763\n H 1.611535 -1.172758 0.115280\n H 1.492464 -0.238822 1.630873\n H 3.930544 -0.540180 2.032825\n H 4.033065 -1.588033 0.615114\n H 2.946598 -3.280326 1.817778\n H 2.350552 -3.172446 3.994814"
  },
  {
    "path": "test/qm7/6734.xyz",
    "content": "14\ncharge = 0\n O 3.732002 -0.392714 -1.009893\n C 2.549471 -0.092865 -0.304707\n C 2.880542 0.386329 1.065439\n C 4.123247 0.501354 1.519882\n N 4.466852 0.943158 2.787392\n C 5.741534 1.058339 3.245772\n O 6.035670 1.443558 4.350354\n H 3.495113 -0.696665 -1.888112\n H 1.900639 -0.979931 -0.231022\n H 1.965934 0.681184 -0.827790\n H 2.033663 0.645332 1.695492\n H 4.965215 0.241994 0.888440\n H 3.740154 1.205012 3.438214\n H 6.489155 0.757505 2.488721"
  },
  {
    "path": "test/qm7/6735.xyz",
    "content": "14\ncharge = 0\n O 3.142715 -0.540327 -0.810168\n C 2.297909 0.052558 0.162864\n C 2.817651 1.420618 0.495654\n C 2.003346 2.452183 0.708826\n N 4.207333 1.435913 0.612440\n C 5.005133 2.453793 1.031893\n O 4.637977 3.525454 1.446563\n H 2.943777 -1.477497 -0.861369\n H 2.292805 -0.557077 1.077849\n H 1.268498 0.142352 -0.196945\n H 0.938596 2.310475 0.573221\n H 2.369897 3.415740 1.026257\n H 4.666127 0.626122 0.221708\n H 6.074437 2.179193 0.957798"
  },
  {
    "path": "test/qm7/6736.xyz",
    "content": "16\ncharge = 0\n O 2.776017 -1.288011 -0.324600\n C 2.343330 0.016314 0.038955\n C 2.947289 0.387620 1.374939\n C 4.464577 0.493216 1.376302\n N 5.106983 -0.792342 1.236948\n C 6.191294 -1.148222 1.950996\n O 6.764862 -0.449913 2.758744\n H 2.415509 -1.506135 -1.186691\n H 1.248639 0.048031 0.108482\n H 2.653873 0.747091 -0.721104\n H 2.628190 -0.335510 2.132095\n H 2.533114 1.358755 1.663980\n H 4.819800 0.921374 2.314921\n H 4.787042 1.171608 0.574742\n H 4.693811 -1.449787 0.594322\n H 6.518749 -2.180387 1.722370"
  },
  {
    "path": "test/qm7/6737.xyz",
    "content": "15\ncharge = 0\n O 2.678480 -0.475023 1.503047\n C 2.276648 0.056920 0.257131\n C 2.880236 -0.800902 -0.840369\n C 4.365127 -0.745609 -0.859701\n N 4.987718 -0.397953 -1.911965\n N 6.371308 -0.406896 -1.726780\n C 6.997660 -0.087455 -2.779713\n H 2.374267 0.107388 2.202221\n H 2.614509 1.095586 0.142331\n H 1.183148 0.045679 0.157679\n H 2.497993 -0.486593 -1.813561\n H 2.564703 -1.836692 -0.666253\n H 4.914792 -1.002630 0.048613\n H 8.082592 -0.064089 -2.739405\n H 6.481719 0.159658 -3.709566"
  },
  {
    "path": "test/qm7/6738.xyz",
    "content": "17\ncharge = 0\n O 1.649713 3.464433 2.298924\n C 2.792873 3.150933 1.526386\n C 3.033490 1.662626 1.636872\n C 4.245917 1.188291 0.858194\n N 5.469176 1.727237 1.415266\n N 6.556241 1.623531 0.633193\n C 7.708498 1.615747 1.166874\n H 1.513401 4.413749 2.271245\n H 3.674770 3.698231 1.880715\n H 2.639276 3.418249 0.470627\n H 2.148820 1.132241 1.273314\n H 3.134846 1.398690 2.696087\n H 4.199224 1.526857 -0.179735\n H 4.261700 0.088970 0.834029\n H 5.618077 1.491690 2.394630\n H 8.571445 1.589066 0.512993\n H 7.866933 1.648460 2.250097"
  },
  {
    "path": "test/qm7/6739.xyz",
    "content": "16\ncharge = 0\n O 2.371895 -0.443519 1.672525\n C 2.036206 0.140833 0.429479\n C 2.671803 -0.667736 -0.683493\n C 4.129172 -0.363956 -0.977324\n O 5.016597 -0.692468 0.079429\n N 5.258657 0.396382 0.872126\n C 5.960803 0.106125 1.883094\n H 2.165933 0.181863 2.370030\n H 2.382130 1.181919 0.376137\n H 0.945250 0.144469 0.295109\n H 2.118433 -0.481291 -1.611138\n H 2.550634 -1.730502 -0.451631\n H 4.264336 0.692913 -1.225651\n H 4.462439 -0.964590 -1.828351\n H 6.215027 0.924009 2.545966\n H 6.302184 -0.906050 2.092683"
  },
  {
    "path": "test/qm7/6740.xyz",
    "content": "18\ncharge = 0\n O 1.401679 -2.622364 1.726920\n C 2.364040 -2.110886 0.827547\n C 3.562746 -1.669365 1.636789\n N 4.606316 -1.162498 0.788416\n C 5.813945 -0.630102 1.425510\n C 6.643418 -1.222324 0.277254\n C 5.419224 -2.110609 0.015979\n H 0.630857 -2.897284 1.226787\n H 1.977095 -1.252491 0.263644\n H 2.671304 -2.877712 0.101717\n H 3.905741 -2.517975 2.258001\n H 3.250907 -0.874171 2.321350\n H 6.038336 -1.124361 2.384274\n H 5.822483 0.453065 1.574186\n H 7.578554 -1.716480 0.534252\n H 6.814127 -0.504678 -0.524873\n H 5.509699 -3.089497 0.515010\n H 5.104138 -2.267980 -1.018763"
  },
  {
    "path": "test/qm7/6741.xyz",
    "content": "16\ncharge = 0\n O 1.322843 -0.352683 -0.666009\n C 2.298605 0.343113 -0.707390\n C 3.151164 0.686106 0.488533\n N 4.527455 0.852540 0.126990\n C 5.467633 1.376654 1.123805\n C 6.540386 0.437586 0.552716\n C 5.366063 -0.340336 -0.056935\n H 2.642193 0.809735 -1.656076\n H 2.975336 -0.062547 1.279753\n H 2.771042 1.648294 0.859949\n H 5.193092 1.100257 2.153411\n H 5.637367 2.455519 1.077449\n H 7.177647 -0.087777 1.261123\n H 7.153015 0.923266 -0.206082\n H 5.050526 -1.177738 0.584745\n H 5.453453 -0.695970 -1.086582"
  },
  {
    "path": "test/qm7/6742.xyz",
    "content": "18\ncharge = 0\n O 2.827619 -0.433013 -0.196027\n C 1.900510 0.572216 -0.570127\n C 2.646924 1.620796 -1.353766\n N 3.640259 2.265921 -0.521778\n C 4.445371 3.216441 -1.217046\n C 3.950678 4.628091 -1.284694\n C 5.119162 4.277662 -0.410895\n H 2.410564 -1.019056 0.438297\n H 1.451950 1.038042 0.316469\n H 1.097533 0.153147 -1.190991\n H 1.933880 2.374476 -1.703756\n H 3.082701 1.146733 -2.250555\n H 4.220118 1.553495 -0.093948\n H 4.987224 2.861781 -2.097876\n H 3.010499 4.834078 -0.788683\n H 4.132259 5.196445 -2.188226\n H 4.946194 4.253962 0.657530\n H 6.107126 4.602582 -0.711908"
  },
  {
    "path": "test/qm7/6743.xyz",
    "content": "16\ncharge = 0\n O 1.965251 0.474984 1.012011\n C 2.053164 0.216946 -0.155916\n C 3.016243 -0.786541 -0.735275\n N 3.429462 -0.407816 -2.066308\n C 4.075185 -1.449474 -2.802710\n C 3.202905 -2.381997 -3.583349\n C 4.043334 -1.362351 -4.292927\n H 1.400215 0.705572 -0.911644\n H 2.457453 -1.729469 -0.812551\n H 3.829436 -0.956888 -0.014713\n H 4.018943 0.415182 -2.035574\n H 4.972040 -1.889681 -2.362161\n H 2.136811 -2.197042 -3.541545\n H 3.489596 -3.424056 -3.644967\n H 3.529375 -0.509193 -4.717149\n H 4.911906 -1.699065 -4.844332"
  },
  {
    "path": "test/qm7/6744.xyz",
    "content": "12\ncharge = 0\n O 2.350635 -0.927264 0.595280\n C 2.159060 0.165936 0.133022\n C 0.812671 0.502528 -0.390325\n N -0.231855 0.761856 -0.795743\n C 3.161209 1.231226 0.034706\n C 3.137011 2.184375 -1.143283\n C 2.741851 2.679415 0.190571\n H 4.124737 0.936381 0.429892\n H 2.358288 2.041233 -1.882338\n H 4.105011 2.456240 -1.543078\n H 1.691765 2.876609 0.368026\n H 3.427117 3.305465 0.746670"
  },
  {
    "path": "test/qm7/6745.xyz",
    "content": "14\ncharge = 0\n O 3.523572 -0.756272 0.447000\n C 2.388590 -0.010135 0.070131\n C 1.674842 0.496024 1.255844\n N 1.114300 0.857443 2.192203\n C 2.836103 1.100944 -0.840558\n C 2.044141 2.362928 -0.985156\n C 3.372693 2.384489 -0.295316\n H 3.242996 -1.509379 0.975606\n H 1.671980 -0.643190 -0.474013\n H 3.308874 0.710559 -1.734651\n H 1.161796 2.485277 -0.368108\n H 1.963691 2.789952 -1.976399\n H 3.373228 2.513916 0.780292\n H 4.216895 2.830234 -0.804885"
  },
  {
    "path": "test/qm7/6746.xyz",
    "content": "11\ncharge = 0\n O 0.526870 -0.942686 -0.122273\n C 1.586862 -0.598810 -0.580575\n C 1.802429 0.793737 -1.000166\n N 1.994214 1.878643 -1.329909\n C 2.746184 -1.496320 -0.758316\n C 3.162944 -2.247111 0.468240\n N 2.509059 -2.921120 -0.622172\n H 3.497269 -1.187110 -1.476556\n H 2.602972 -2.049543 1.376611\n H 4.218622 -2.459393 0.592227\n H 1.524677 -3.060898 -0.402101"
  },
  {
    "path": "test/qm7/6747.xyz",
    "content": "13\ncharge = 0\n O 3.152520 0.906704 -0.824739\n C 2.489394 0.005037 0.029752\n C 1.112891 -0.241852 -0.432558\n N 0.039429 -0.416139 -0.805530\n C 3.298365 -1.266398 0.080221\n C 2.661058 -2.567356 0.354103\n N 3.208167 -2.267517 -0.963375\n H 2.692435 1.751365 -0.812157\n H 2.418195 0.409439 1.050206\n H 4.306607 -1.079476 0.438214\n H 1.582225 -2.591868 0.473817\n H 3.205102 -3.313166 0.922387\n H 2.464302 -2.046384 -1.619150"
  },
  {
    "path": "test/qm7/6748.xyz",
    "content": "14\ncharge = 0\n O 0.865997 -0.969807 0.227721\n C 2.015092 -0.688513 0.034022\n C 2.899672 -1.391532 -0.964416\n N 4.278482 -1.375574 -0.540319\n C 5.198520 -1.812496 -1.577414\n C 6.561029 -1.910603 -1.079172\n C 7.680217 -2.012943 -0.659994\n H 2.515051 0.140025 0.580044\n H 2.819852 -0.808745 -1.893488\n H 2.477399 -2.385315 -1.177502\n H 4.407055 -1.949539 0.284168\n H 5.166443 -1.082334 -2.394634\n H 4.918418 -2.784530 -2.018770\n H 8.675273 -2.095394 -0.291036"
  },
  {
    "path": "test/qm7/6749.xyz",
    "content": "18\ncharge = 0\n O 2.367203 1.130074 -0.116597\n C 1.888018 -0.123277 0.339472\n C 2.408531 -0.334817 1.737975\n N 3.850746 -0.418479 1.736601\n C 4.420882 -0.510998 3.056809\n C 5.910585 -0.619879 3.059903\n C 6.678943 -0.760666 1.989324\n H 2.191819 1.206157 -1.056364\n H 2.247187 -0.936385 -0.303857\n H 0.790133 -0.143100 0.350648\n H 1.995371 -1.272733 2.125926\n H 2.026267 0.477169 2.382680\n H 4.219914 0.395978 1.258532\n H 4.005480 -1.400369 3.551656\n H 4.133936 0.338133 3.707025\n H 6.369763 -0.570654 4.044919\n H 6.253044 -0.829115 0.994892\n H 7.756785 -0.827038 2.079066"
  },
  {
    "path": "test/qm7/6750.xyz",
    "content": "16\ncharge = 0\n O 2.513842 -0.462363 1.371977\n C 1.828605 0.047309 0.241663\n C 2.375731 -0.647188 -0.978752\n N 3.771883 -0.319929 -1.160944\n C 4.379468 -1.057134 -2.251079\n C 5.811215 -0.815047 -2.342470\n C 6.995441 -0.633360 -2.407236\n H 2.320851 0.092873 2.129762\n H 1.988525 1.127970 0.141147\n H 0.749828 -0.142861 0.317341\n H 1.811132 -0.311062 -1.855943\n H 2.199344 -1.733211 -0.876877\n H 4.268828 -0.509763 -0.298450\n H 3.906961 -0.743886 -3.190182\n H 4.215916 -2.147786 -2.175830\n H 8.044548 -0.465452 -2.467515"
  },
  {
    "path": "test/qm7/6751.xyz",
    "content": "13\ncharge = 0\n O 3.546583 -3.618048 0.574008\n C 2.703758 -3.106287 -0.109661\n C 2.955956 -1.921177 -1.010823\n N 4.311539 -1.451817 -1.092086\n C 5.192039 -2.347445 -1.820394\n C 6.527927 -1.774065 -1.942567\n N 7.587538 -1.338172 -2.025673\n H 1.653818 -3.474102 -0.097626\n H 2.302131 -1.112722 -0.654892\n H 2.578827 -2.165561 -2.012403\n H 4.681450 -1.298182 -0.161411\n H 4.795519 -2.483374 -2.832379\n H 5.295126 -3.345658 -1.371503"
  },
  {
    "path": "test/qm7/6752.xyz",
    "content": "15\ncharge = 0\n O 2.570940 0.186670 -1.325178\n C 2.058361 -0.145597 -0.048063\n C 2.631018 0.838820 0.939185\n N 4.071057 0.700618 0.996961\n C 4.691672 1.712779 1.819193\n C 6.143915 1.573686 1.830895\n N 7.289239 1.482993 1.827872\n H 2.377639 -0.526628 -1.936614\n H 2.355004 -1.160786 0.242701\n H 0.962730 -0.081401 -0.032452\n H 2.209831 0.633269 1.929438\n H 2.311603 1.855729 0.651391\n H 4.439792 0.738353 0.053477\n H 4.337510 1.606117 2.850707\n H 4.458480 2.747956 1.513686"
  },
  {
    "path": "test/qm7/6753.xyz",
    "content": "18\ncharge = 0\n O 2.062996 1.547927 0.538250\n C 1.121361 1.853400 -0.475287\n C 1.768789 1.563384 -1.805255\n N 2.928912 2.409193 -1.997595\n C 3.700085 2.123989 -3.194684\n C 3.049136 2.789294 -4.396536\n O 2.820625 4.150720 -4.137657\n H 1.732977 1.871581 1.378632\n H 0.833950 2.911856 -0.435111\n H 0.216189 1.241540 -0.369163\n H 1.036151 1.754310 -2.595440\n H 2.023943 0.490872 -1.850492\n H 3.508937 2.347646 -1.171499\n H 3.820101 1.044200 -3.381610\n H 4.696802 2.552902 -3.060006\n H 2.108693 2.276168 -4.651060\n H 3.705468 2.709707 -5.267489\n H 2.615995 4.183230 -3.190997"
  },
  {
    "path": "test/qm7/6754.xyz",
    "content": "14\ncharge = 0\n O 1.606094 1.668365 -3.777230\n C 2.384936 1.292696 -2.946582\n C 2.635087 -0.156624 -2.605497\n N 4.010747 -0.362239 -2.202886\n C 4.926318 -0.484135 -3.305236\n C 4.955136 -1.832838 -3.983534\n O 4.349908 -2.790875 -3.589149\n H 2.985383 2.007803 -2.342296\n H 2.288689 -0.786213 -3.435791\n H 1.987756 -0.374785 -1.747207\n H 4.078690 -1.187273 -1.621601\n H 5.957828 -0.282762 -2.979863\n H 4.718193 0.279136 -4.065263\n H 5.616245 -1.899645 -4.875344"
  },
  {
    "path": "test/qm7/6755.xyz",
    "content": "16\ncharge = 0\n O 1.825943 0.293686 -0.998272\n C 1.506727 -0.060387 0.335971\n C 2.501231 0.624024 1.238040\n N 3.841781 0.152685 0.959430\n C 4.862763 0.831876 1.715224\n C 4.951233 0.298201 3.125037\n O 5.340053 0.928992 4.067693\n H 1.309236 -0.248909 -1.597062\n H 1.576422 -1.145904 0.479775\n H 0.491508 0.264355 0.598070\n H 2.243504 0.397056 2.278707\n H 2.404345 1.716341 1.113436\n H 4.011292 0.231102 -0.034404\n H 4.757483 1.927328 1.764792\n H 5.839996 0.622761 1.261619\n H 4.639172 -0.765626 3.221433"
  },
  {
    "path": "test/qm7/6756.xyz",
    "content": "11\ncharge = 0\n O 2.841394 0.521173 0.833512\n C 2.643396 -0.086945 -0.172755\n C 1.249619 -0.289473 -0.638108\n N 0.174192 -0.454538 -1.011550\n N 3.663701 -0.634617 -0.961640\n C 3.365350 -1.902294 -1.654728\n C 3.440954 -0.659040 -2.419811\n H 2.382279 -2.340109 -1.509514\n H 4.196746 -2.595818 -1.638744\n H 2.509506 -0.247661 -2.797133\n H 4.329765 -0.408077 -2.985038"
  },
  {
    "path": "test/qm7/6757.xyz",
    "content": "13\ncharge = 0\n O 4.298872 2.774417 -1.294802\n C 4.966918 2.218772 -0.463284\n C 4.519315 2.028093 0.931336\n N 5.309934 1.427497 1.720664\n N 4.794884 1.295539 3.022904\n C 5.306948 0.052185 3.628318\n C 5.903940 1.336197 3.994277\n H 5.971374 1.807248 -0.682607\n H 3.540319 2.402840 1.234195\n H 5.875313 -0.594781 2.970852\n H 4.593752 -0.435108 4.281390\n H 6.880859 1.567987 3.587145\n H 5.644282 1.824604 4.925210"
  },
  {
    "path": "test/qm7/6758.xyz",
    "content": "15\ncharge = 0\n O 3.474482 1.055729 -1.061435\n C 2.800123 0.045632 -0.376109\n C 2.552797 0.375782 1.055564\n N 2.954918 1.485703 1.503233\n N 2.662338 1.683999 2.873887\n C 3.708807 2.493607 3.504595\n C 2.424506 3.105252 3.141893\n H 3.626678 1.759032 -0.413319\n H 3.369618 -0.895482 -0.418631\n H 1.830362 -0.162922 -0.853470\n H 2.030924 -0.344020 1.690008\n H 4.565803 2.731204 2.885038\n H 3.924194 2.220440 4.530490\n H 2.410737 3.757538 2.276397\n H 1.667532 3.295125 3.893161"
  },
  {
    "path": "test/qm7/6759.xyz",
    "content": "15\ncharge = 0\n O 2.224295 0.354500 -1.388613\n C 3.020179 0.085688 -0.264942\n C 2.656259 0.919391 0.943975\n N 1.625634 1.644400 1.052507\n N 3.547511 0.743332 2.001117\n C 4.785443 1.503246 2.035918\n C 3.683797 1.778530 2.991217\n H 2.464833 1.216788 -1.737637\n H 4.090986 0.204935 -0.476714\n H 2.866550 -0.966371 -0.010942\n H 1.066238 1.557595 0.204262\n H 4.945896 2.235383 1.249053\n H 5.667858 0.957764 2.351970\n H 3.090665 2.673241 2.837451\n H 3.764357 1.432187 4.015278"
  },
  {
    "path": "test/qm7/6760.xyz",
    "content": "15\ncharge = 0\n O 2.756607 1.308667 -0.203411\n C 1.972473 0.154571 0.003159\n C 2.666851 -0.941402 0.791479\n N 2.068436 -1.854945 1.446030\n N 4.027734 -0.894625 0.691299\n C 4.881622 -1.807016 1.277520\n C 6.208661 -1.765651 1.189686\n H 2.806720 1.797836 0.622427\n H 1.741910 -0.234890 -0.992490\n H 1.022279 0.387887 0.495464\n H 1.063035 -1.715225 1.415002\n H 4.406426 -0.125378 0.161381\n H 4.357833 -2.579213 1.827907\n H 6.729812 -0.992650 0.635071\n H 6.806191 -2.521946 1.678046"
  },
  {
    "path": "test/qm7/6761.xyz",
    "content": "12\ncharge = 0\n O 1.878384 0.167858 -1.181640\n C 2.546691 -0.191133 -0.001891\n C 2.985670 1.004898 0.818928\n N 2.181560 1.885534 1.284088\n O 0.871437 1.593120 0.950226\n C 4.365269 1.175043 1.114660\n C 5.546323 1.242807 1.326898\n H 1.096207 0.665588 -0.921771\n H 3.426467 -0.763168 -0.293688\n H 1.924786 -0.829070 0.642482\n H 0.378427 2.313241 1.353526\n H 6.589790 1.322792 1.521993"
  },
  {
    "path": "test/qm7/6762.xyz",
    "content": "12\ncharge = 0\n O 2.085458 2.162930 0.187459\n C 1.919280 1.139783 -0.411421\n C 3.061038 0.313406 -0.996853\n O 2.782774 -0.680050 -1.628912\n C 4.439978 0.775183 -0.757826\n C 5.379589 -0.255430 -0.216679\n N 5.490620 0.191687 -1.580255\n H 0.920706 0.697822 -0.600166\n H 4.562291 1.809779 -0.462869\n H 4.966648 -1.239948 -0.020696\n H 6.160184 0.078828 0.457268\n H 5.057424 -0.494999 -2.195450"
  },
  {
    "path": "test/qm7/6763.xyz",
    "content": "14\ncharge = 0\n O 1.068624 -0.383668 0.063702\n C 2.425282 -0.077975 0.009233\n C 3.092829 -0.429723 1.311178\n O 2.474947 -0.910007 2.224696\n C 3.128686 -0.811052 -1.123289\n C 2.785427 -2.214771 -1.410830\n N 2.376061 -1.142162 -2.315633\n H 0.912606 -0.749072 0.948941\n H 2.562235 1.005034 -0.149934\n H 4.180711 -0.240219 1.381925\n H 4.141745 -0.463194 -1.309863\n H 2.020230 -2.675040 -0.794258\n H 3.541367 -2.887207 -1.800216\n H 1.395040 -0.934054 -2.148053"
  },
  {
    "path": "test/qm7/6764.xyz",
    "content": "14\ncharge = 0\n O 0.752515 -0.328302 -0.474719\n C 1.929663 -0.137648 -1.184118\n C 2.979492 0.545455 -0.349596\n O 2.750131 0.806411 0.813029\n C 4.272534 0.873869 -0.989455\n C 4.777425 2.260542 -0.771382\n N 5.409629 1.141197 -0.119786\n H 0.932440 -0.001360 0.420292\n H 2.350400 -1.094990 -1.530462\n H 1.757489 0.468923 -2.085972\n H 4.498032 0.371706 -1.924598\n H 4.147587 2.919210 -0.182254\n H 5.349496 2.727807 -1.565122\n H 5.079466 1.083379 0.841944"
  },
  {
    "path": "test/qm7/6765.xyz",
    "content": "16\ncharge = 0\n O 2.903269 -0.808854 0.728664\n C 2.447414 0.077644 -0.279002\n C 3.016314 1.449680 0.044971\n O 2.734925 1.770443 1.388227\n C 4.493510 1.559286 -0.275939\n C 5.327029 2.554546 0.417705\n N 5.511104 1.125230 0.665252\n H 2.426347 -1.638024 0.662416\n H 1.351862 0.134277 -0.275960\n H 2.781390 -0.241591 -1.273764\n H 2.489962 2.179992 -0.582072\n H 2.717224 0.931459 1.864974\n H 4.724954 1.325643 -1.313623\n H 4.842654 3.145030 1.187961\n H 6.142923 3.039244 -0.107295\n H 5.070118 0.878504 1.545605"
  },
  {
    "path": "test/qm7/6766.xyz",
    "content": "12\ncharge = 0\n O 3.066645 1.577589 1.063274\n C 3.523431 1.407475 2.155879\n C 4.731816 0.524006 2.462457\n O 4.991874 0.268564 3.615443\n N 5.471882 0.148355 1.383544\n C 5.052585 -0.621544 0.244810\n C 6.089413 -1.130143 1.192149\n H 3.086521 1.847382 3.073674\n H 5.349807 -0.232435 -0.722177\n H 4.067132 -1.072661 0.280513\n H 7.133033 -1.110512 0.899267\n H 5.812362 -1.914967 1.888556"
  },
  {
    "path": "test/qm7/6767.xyz",
    "content": "14\ncharge = 0\n O 1.368429 -0.048649 -0.548358\n C 2.540412 -0.151758 0.192337\n C 2.853638 -1.600834 0.494649\n O 2.139992 -2.484787 0.074550\n N 4.020775 -1.832031 1.180474\n C 4.298244 -1.416796 2.533394\n C 4.172235 -2.857378 2.170582\n H 1.088899 -0.963102 -0.712247\n H 2.452110 0.398522 1.139558\n H 3.396146 0.277330 -0.346518\n H 3.485704 -0.974012 3.101697\n H 5.277031 -0.983290 2.706732\n H 3.272177 -3.381916 2.473829\n H 5.064400 -3.467200 2.084831"
  },
  {
    "path": "test/qm7/6768.xyz",
    "content": "14\ncharge = 0\n O 2.263091 1.274011 -0.264678\n C 1.775520 -0.031149 -0.037871\n C 2.810532 -1.010469 0.492958\n O 2.487374 -2.109274 0.888241\n N 4.089336 -0.548416 0.451199\n C 5.182491 -1.294671 0.856487\n C 6.442257 -0.875875 0.803433\n H 2.136990 1.794664 0.531733\n H 1.425488 -0.424241 -0.996364\n H 0.924501 -0.051041 0.648485\n H 4.216479 0.377942 0.070598\n H 4.906221 -2.274075 1.228554\n H 6.712019 0.104786 0.426926\n H 7.241102 -1.521402 1.139502"
  },
  {
    "path": "test/qm7/6769.xyz",
    "content": "12\ncharge = 0\n O 1.985012 -0.954910 -0.592879\n C 2.089298 0.169825 -0.185748\n N 3.192700 0.975957 -0.385488\n C 3.895581 1.047415 -1.627261\n C 3.130735 2.232313 -1.107596\n C 3.789944 3.379628 -0.552022\n C 4.333365 4.353615 -0.110183\n H 1.328850 0.657038 0.450301\n H 3.473365 0.507333 -2.468805\n H 4.976870 1.063978 -1.559947\n H 2.196597 2.445578 -1.622423\n H 4.818973 5.213430 0.287670"
  },
  {
    "path": "test/qm7/6770.xyz",
    "content": "11\ncharge = 0\n O 1.704663 -0.989692 0.073051\n C 2.263801 0.026190 -0.227175\n N 3.481966 0.075812 -0.890518\n C 3.818281 -0.788498 -1.975760\n C 3.634158 0.686564 -2.189800\n C 4.763566 1.557154 -2.394763\n N 5.659521 2.251261 -2.585531\n H 1.899453 1.031112 0.048034\n H 3.038994 -1.441671 -2.355290\n H 4.824649 -1.190224 -1.970657\n H 2.734038 0.993991 -2.715391"
  },
  {
    "path": "test/qm7/6771.xyz",
    "content": "12\ncharge = 0\n O 2.746167 -1.110446 -0.169502\n C 2.447755 -0.006840 0.188050\n N 2.980315 1.161535 -0.305486\n C 2.700131 2.558556 0.043808\n C 3.745025 2.979117 -1.008001\n C 3.944279 1.490220 -1.278616\n O 4.617226 0.827609 -1.997676\n H 1.690338 0.196958 0.970617\n H 2.954707 2.807877 1.074981\n H 1.675432 2.863543 -0.173591\n H 4.633866 3.476048 -0.620640\n H 3.359549 3.531502 -1.864333"
  },
  {
    "path": "test/qm7/6772.xyz",
    "content": "12\ncharge = 0\n O 2.240784 -1.004723 0.512098\n C 2.268498 0.037159 -0.077714\n N 2.963828 0.249198 -1.255151\n C 3.002370 1.447921 -1.944306\n C 3.779911 1.272156 -3.043926\n C 4.236901 -0.082201 -3.032673\n C 3.723140 -0.685614 -1.927892\n H 1.739140 0.946436 0.255622\n H 2.467955 2.310048 -1.578155\n H 4.005134 2.023755 -3.784238\n H 4.875420 -0.551349 -3.764971\n H 3.813027 -1.686196 -1.539785"
  },
  {
    "path": "test/qm7/6773.xyz",
    "content": "16\ncharge = 0\n O 1.954091 -1.165574 -0.311603\n C 2.004051 -0.099992 0.266178\n N 2.873265 0.198752 1.246211\n C 2.965746 1.482269 1.922861\n C 4.377277 1.460352 2.494017\n C 4.575692 -0.013945 2.838463\n C 3.892328 -0.743746 1.685862\n H 1.322578 0.739967 0.029035\n H 2.224966 1.558599 2.729038\n H 2.793858 2.306695 1.227587\n H 4.493937 2.126293 3.349820\n H 5.092599 1.767073 1.725499\n H 4.072159 -0.246221 3.781326\n H 5.623903 -0.294650 2.945132\n H 3.439676 -1.693492 1.977709\n H 4.582975 -0.954381 0.862542"
  },
  {
    "path": "test/qm7/6774.xyz",
    "content": "14\ncharge = 0\n O 1.080334 0.144825 0.620012\n C 2.236649 0.207528 0.261594\n N 2.930172 1.349673 0.116597\n C 4.317916 1.436985 -0.312365\n C 4.554963 2.913196 -0.293816\n C 3.471418 3.574876 0.087083\n C 2.336718 2.650285 0.384296\n H 2.836658 -0.690632 0.017489\n H 4.465239 1.010910 -1.313478\n H 4.992666 0.905081 0.371207\n H 5.507236 3.349541 -0.564577\n H 3.386129 4.649384 0.181341\n H 1.461422 2.824377 -0.253235\n H 1.985851 2.719073 1.421151"
  },
  {
    "path": "test/qm7/6775.xyz",
    "content": "14\ncharge = 0\n O 1.937150 0.942444 -0.640758\n C 2.367807 0.068315 0.077529\n N 2.816499 0.251943 1.341541\n C 3.340927 -0.801980 2.214279\n C 3.704300 -0.065692 3.522454\n C 3.336608 1.362708 3.234036\n C 2.847326 1.478024 2.004232\n H 2.439361 -0.988452 -0.240833\n H 4.212526 -1.274341 1.755928\n H 2.583349 -1.571958 2.375669\n H 4.766206 -0.172673 3.763200\n H 3.149309 -0.464699 4.376786\n H 3.456466 2.175360 3.934775\n H 2.488856 2.349111 1.476863"
  },
  {
    "path": "test/qm7/6776.xyz",
    "content": "11\ncharge = 0\n O 2.477528 -1.108029 0.176907\n C 2.199717 0.045804 0.087876\n N 2.818786 1.079664 0.795314\n C 2.495742 2.405149 0.689535\n C 3.324066 3.075410 1.535396\n C 4.124647 2.060290 2.118084\n N 3.817278 0.866026 1.670675\n H 1.410186 0.449047 -0.571170\n H 1.713603 2.742879 0.027911\n H 3.357150 4.137251 1.715355\n H 4.913398 2.168108 2.848627"
  },
  {
    "path": "test/qm7/6777.xyz",
    "content": "15\ncharge = 0\n O 3.315601 -1.144339 0.057026\n C 3.136249 0.042434 -0.141681\n N 2.719935 0.553697 -1.312390\n C 2.804762 1.930406 -1.747079\n C 3.372965 1.819973 -3.178501\n C 3.629241 0.322119 -3.349135\n N 2.632594 -0.267306 -2.453404\n H 3.255619 0.817410 0.635978\n H 3.446618 2.490968 -1.066376\n H 1.816153 2.396329 -1.755669\n H 4.281475 2.407065 -3.312498\n H 2.634753 2.168505 -3.901029\n H 4.654924 0.071989 -3.044592\n H 3.467931 -0.025070 -4.369955\n H 2.880480 -1.202377 -2.136106"
  },
  {
    "path": "test/qm7/6778.xyz",
    "content": "13\ncharge = 0\n O 2.601214 1.150154 0.084491\n C 2.230541 0.026221 -0.129096\n N 2.954463 -0.974100 -0.703670\n C 2.459726 -2.335555 -0.945632\n C 3.672194 -3.013052 -1.597552\n C 4.664622 -1.887290 -1.611265\n N 4.243015 -0.794422 -1.118564\n H 1.215854 -0.336769 0.129124\n H 1.589527 -2.317732 -1.604813\n H 2.171561 -2.813242 -0.007109\n H 3.463694 -3.375050 -2.607564\n H 4.042160 -3.865473 -1.022073\n H 5.673849 -1.947490 -1.998467"
  },
  {
    "path": "test/qm7/6779.xyz",
    "content": "14\ncharge = 0\n O 1.663294 -1.369860 0.593008\n C 2.003368 -0.239411 0.817973\n N 3.289482 0.214424 0.928582\n C 3.671319 1.339432 1.760300\n C 4.470409 0.684898 2.903427\n C 4.597397 -0.766345 2.428909\n O 4.292937 -0.731307 1.033198\n H 1.297526 0.611262 0.896529\n H 2.781445 1.873493 2.093997\n H 4.296593 2.025647 1.186210\n H 3.947267 0.747511 3.857863\n H 5.443652 1.162162 3.017060\n H 3.883006 -1.421522 2.938105\n H 5.600995 -1.179884 2.520630"
  },
  {
    "path": "test/qm7/6780.xyz",
    "content": "11\ncharge = 0\n O 2.546651 -1.104247 0.117692\n C 2.264454 0.047772 -0.028521\n N 2.905442 0.895501 -0.925440\n C 2.624433 2.234315 -1.138526\n C 3.497593 2.636302 -2.093505\n N 4.311829 1.592529 -2.481140\n C 3.939671 0.572900 -1.773408\n H 1.466361 0.564116 0.531478\n H 1.846660 2.746358 -0.596320\n H 3.595404 3.616979 -2.532156\n H 4.349892 -0.424515 -1.801555"
  },
  {
    "path": "test/qm7/6781.xyz",
    "content": "13\ncharge = 0\n O 2.499679 1.107894 -0.136478\n C 2.086108 -0.016991 -0.273417\n N 2.801810 -1.047050 -0.806304\n C 2.344263 -2.420931 -0.991665\n C 3.596922 -3.071524 -1.624919\n N 4.610820 -2.025451 -1.732900\n C 4.110102 -0.960022 -1.271231\n H 1.067752 -0.324979 0.026169\n H 1.474466 -2.456180 -1.650960\n H 2.073952 -2.873905 -0.035550\n H 3.392106 -3.479173 -2.617597\n H 3.987564 -3.890779 -1.016799\n H 4.615666 -0.004210 -1.212740"
  },
  {
    "path": "test/qm7/6782.xyz",
    "content": "12\ncharge = 0\n O 2.437774 -1.112381 0.144267\n C 2.089314 0.038036 0.277831\n N 2.833170 0.989242 0.867859\n C 2.620618 2.406692 1.135406\n C 4.017211 2.386734 1.776120\n O 4.698771 3.202707 2.301892\n C 4.161299 0.896519 1.458258\n H 1.112195 0.422132 -0.072958\n H 1.809062 2.637791 1.832896\n H 2.540853 3.046184 0.250417\n H 4.232136 0.239903 2.330944\n H 4.961286 0.646631 0.754469"
  },
  {
    "path": "test/qm7/6783.xyz",
    "content": "13\ncharge = 0\n O 1.157857 0.053511 -0.310883\n C 2.333185 0.168618 -0.052060\n N 3.047247 1.306686 -0.251536\n N 4.412378 1.408235 0.112952\n C 4.595695 2.838275 0.425494\n C 3.426136 3.508853 -0.248261\n C 2.544628 2.568614 -0.572744\n H 2.966846 -0.637961 0.353332\n H 4.937946 1.218881 -0.737022\n H 5.574804 3.162628 0.068468\n H 4.569674 3.000732 1.511318\n H 3.292046 4.573723 -0.359589\n H 1.548848 2.642085 -0.981670"
  },
  {
    "path": "test/qm7/6784.xyz",
    "content": "12\ncharge = 0\n O 2.323191 1.030819 -0.561119\n C 2.256229 0.026941 0.112823\n N 2.774695 -0.065968 1.358686\n O 2.649359 -1.266805 2.063156\n C 3.286099 -1.069650 3.338022\n C 3.780984 0.339778 3.295489\n C 3.450282 0.861500 2.120307\n H 1.775284 -0.913961 -0.198303\n H 4.089516 -1.809925 3.444857\n H 2.545874 -1.247251 4.128867\n H 4.313755 0.832016 4.092797\n H 3.619433 1.839396 1.697821"
  },
  {
    "path": "test/qm7/6785.xyz",
    "content": "16\ncharge = 0\n O 0.857181 0.057859 1.484570\n C 2.049006 -0.101637 1.602649\n N 2.945399 -0.045311 0.591865\n C 4.355864 -0.232329 0.727317\n C 5.081543 -1.271196 -0.149990\n C 6.285371 -0.310482 -0.190865\n C 5.328355 0.835612 0.189298\n H 2.531202 -0.314833 2.576957\n H 2.563498 0.146676 -0.322991\n H 4.559513 -0.426289 1.783996\n H 4.602910 -1.343533 -1.130416\n H 5.217712 -2.276791 0.250201\n H 6.831891 -0.223456 -1.129217\n H 6.996475 -0.522685 0.609828\n H 4.914258 1.314321 -0.702264\n H 5.673142 1.609564 0.876352"
  },
  {
    "path": "test/qm7/6786.xyz",
    "content": "15\ncharge = 0\n O 0.712354 -0.950770 1.427731\n C 1.860408 -0.950816 1.054231\n N 2.931200 -0.686421 1.839620\n C 4.286576 -0.686100 1.401542\n C 5.187996 0.527701 1.695045\n N 6.293689 -0.414324 1.917421\n C 5.341558 -1.505086 2.168585\n H 2.152615 -1.172422 0.009278\n H 2.725669 -0.476692 2.805634\n H 4.301600 -0.932530 0.338776\n H 4.848860 1.051202 2.600885\n H 5.345882 1.258649 0.898298\n H 6.921393 -0.189869 2.677430\n H 5.050613 -1.619500 3.223042\n H 5.628386 -2.481032 1.769492"
  },
  {
    "path": "test/qm7/6787.xyz",
    "content": "14\ncharge = 0\n O 0.703512 -1.106728 -0.015898\n C 1.901722 -0.988507 0.055252\n N 2.768926 -1.262374 -0.950036\n C 4.183768 -1.120102 -0.868107\n C 5.088388 -2.281945 -1.305093\n O 5.896505 -1.392705 -2.083578\n C 4.931794 -0.341817 -1.960957\n H 2.418762 -0.637095 0.969524\n H 2.354678 -1.586734 -1.812189\n H 4.430161 -0.761906 0.132405\n H 4.570242 -3.020219 -1.931018\n H 5.661634 -2.799468 -0.531830\n H 4.343925 -0.214853 -2.879402\n H 5.386273 0.613063 -1.685262"
  },
  {
    "path": "test/qm7/6788.xyz",
    "content": "16\ncharge = 0\n O 3.439977 1.477345 0.736804\n C 3.092278 1.170261 1.854120\n N 3.125092 -0.076207 2.371480\n C 3.624295 -1.227649 1.653955\n C 4.587108 -2.027166 2.482762\n C 4.062051 -3.019116 3.480290\n C 4.736808 -3.492500 2.228879\n H 2.702942 1.910104 2.579551\n H 2.818812 -0.201809 3.321730\n H 4.098739 -0.846448 0.747942\n H 2.791949 -1.870005 1.338765\n H 5.487270 -1.491245 2.766595\n H 2.987349 -3.148568 3.547115\n H 4.586057 -3.133041 4.420826\n H 4.116673 -3.935918 1.458652\n H 5.724809 -3.926647 2.311134"
  },
  {
    "path": "test/qm7/6789.xyz",
    "content": "15\ncharge = 0\n O 3.699926 0.705392 2.991533\n C 3.033619 -0.233265 3.355602\n N 3.029996 -1.458820 2.776942\n C 3.752664 -1.753485 1.560308\n C 5.089085 -2.428275 1.769020\n C 5.957020 -2.094012 2.905716\n N 5.294633 -3.399734 2.833853\n H 2.347972 -0.180267 4.222565\n H 2.358403 -2.124381 3.119126\n H 3.906604 -0.810387 1.030269\n H 3.120642 -2.389600 0.933418\n H 5.561652 -2.709274 0.830962\n H 5.587169 -1.366073 3.619663\n H 7.034602 -2.117998 2.789442\n H 4.495934 -3.393521 3.461580"
  },
  {
    "path": "test/qm7/6790.xyz",
    "content": "14\ncharge = 0\n O 3.098402 1.321828 0.299138\n C 2.452531 0.467609 0.860906\n N 2.886608 -0.779060 1.148844\n C 4.211454 -1.242126 0.838860\n C 4.929109 -1.776552 2.049226\n C 4.696631 -1.273389 3.394828\n O 4.137708 -2.513092 2.970260\n H 1.412392 0.632796 1.198771\n H 2.276745 -1.402821 1.651518\n H 4.761690 -0.400273 0.413376\n H 4.170789 -2.029500 0.076890\n H 5.896526 -2.227448 1.832212\n H 3.979318 -0.471723 3.546411\n H 5.483487 -1.353750 4.139640"
  },
  {
    "path": "test/qm7/6791.xyz",
    "content": "12\ncharge = 0\n O 0.847961 -0.152189 -0.169558\n C 2.050783 -0.137981 -0.181075\n N 2.796655 0.814440 -0.816763\n C 4.170360 0.842201 -0.837447\n C 4.904023 1.774752 -1.459866\n C 6.315296 1.765546 -1.456065\n C 7.519162 1.785977 -1.471513\n H 2.676487 -0.896501 0.323272\n H 2.274971 1.535261 -1.296073\n H 4.646003 0.030746 -0.297674\n H 4.413301 2.582571 -1.997218\n H 8.583107 1.799057 -1.481189"
  },
  {
    "path": "test/qm7/6792.xyz",
    "content": "14\ncharge = 0\n O 2.518944 1.770624 2.225757\n C 2.091540 0.639408 2.253706\n N 2.778294 -0.464909 1.884697\n C 4.158742 -0.424992 1.478417\n C 5.106773 -0.964313 2.553410\n C 4.822648 -2.347507 2.897686\n C 4.552701 -3.488665 3.157033\n H 1.063298 0.399304 2.582595\n H 2.346426 -1.363118 2.026780\n H 4.397943 0.618491 1.272994\n H 4.285667 -0.998212 0.556289\n H 5.028641 -0.339800 3.448659\n H 6.137586 -0.881234 2.193984\n H 4.334108 -4.502065 3.398584"
  },
  {
    "path": "test/qm7/6793.xyz",
    "content": "11\ncharge = 0\n O 0.953598 -0.280276 0.225304\n C 2.152779 -0.266115 0.250061\n N 2.884303 0.310248 1.259965\n C 4.249310 0.334108 1.301781\n C 4.976488 0.892384 2.279990\n C 6.389601 0.873151 2.246295\n N 7.542970 0.866920 2.235381\n H 2.791505 -0.712889 -0.532712\n H 2.348509 0.735270 2.004684\n H 4.735863 -0.146538 0.459598\n H 4.509342 1.377687 3.130333"
  },
  {
    "path": "test/qm7/6794.xyz",
    "content": "13\ncharge = 0\n O 2.816858 2.795613 1.026128\n C 2.190850 2.142494 0.224275\n N 2.752373 1.323053 -0.693158\n C 4.179707 1.141187 -0.774641\n C 4.874035 2.340085 -1.433239\n C 6.302539 2.118609 -1.573696\n N 7.428042 1.911340 -1.681907\n H 1.086901 2.153786 0.167949\n H 2.150802 0.833191 -1.332183\n H 4.383477 0.230764 -1.339083\n H 4.577896 1.010104 0.233321\n H 4.706053 3.230968 -0.823220\n H 4.450366 2.527496 -2.423846"
  },
  {
    "path": "test/qm7/6795.xyz",
    "content": "12\ncharge = 0\n O 2.483649 0.716550 0.403912\n C 2.091727 -0.327045 -0.042541\n N 2.910384 -1.345333 -0.471814\n C 4.277907 -1.274365 -0.434923\n C 5.111258 -2.241477 -0.842336\n C 6.547010 -2.039982 -0.749595\n O 7.376355 -2.848852 -1.089698\n H 1.023536 -0.580288 -0.155039\n H 2.474328 -2.180933 -0.829463\n H 4.648645 -0.336384 -0.034028\n H 4.760250 -3.186338 -1.246068\n H 6.849752 -1.055654 -0.329318"
  },
  {
    "path": "test/qm7/6796.xyz",
    "content": "13\ncharge = 0\n O 2.354550 0.132354 0.458881\n C 2.136653 -0.913046 -0.100764\n N 3.078316 -1.719673 -0.727536\n C 4.067163 -1.112845 -1.266493\n N 5.150953 -1.767279 -1.747550\n C 5.124492 -3.026348 -2.424893\n C 5.595543 -1.788334 -3.116797\n H 1.125863 -1.354768 -0.130494\n H 4.122897 -0.022406 -1.334755\n H 4.145605 -3.417416 -2.681756\n H 5.852958 -3.757928 -2.094403\n H 4.938732 -1.352346 -3.863058\n H 6.656385 -1.628855 -3.273883"
  },
  {
    "path": "test/qm7/6797.xyz",
    "content": "10\ncharge = 0\n O 0.950287 -0.096289 0.310798\n C 2.137834 -0.042177 0.146324\n N 3.037117 -0.364147 1.146631\n C 4.410741 -0.314956 0.996636\n O 4.961863 0.013844 -0.023071\n C 5.129054 -0.701928 2.195924\n C 5.741617 -1.018678 3.177777\n H 2.631047 0.259202 -0.787843\n H 2.647927 -0.650592 2.033786\n H 6.297713 -1.297379 4.043240"
  },
  {
    "path": "test/qm7/6798.xyz",
    "content": "15\ncharge = 0\n O 1.942814 0.794360 2.513924\n C 2.539101 0.653488 1.474272\n N 3.891343 0.670435 1.362677\n N 4.516536 0.506407 0.155335\n C 5.478881 1.524811 -0.292588\n C 6.300918 0.391360 -0.925025\n C 5.532694 -0.548184 0.017069\n H 2.057679 0.494432 0.493152\n H 4.438992 0.811450 2.207217\n H 6.008064 1.993406 0.549248\n H 5.061189 2.302142 -0.935167\n H 7.381040 0.436782 -0.808714\n H 6.047108 0.228460 -1.971391\n H 6.078564 -0.723029 0.955016\n H 5.159875 -1.499421 -0.367337"
  },
  {
    "path": "test/qm7/6799.xyz",
    "content": "15\ncharge = 0\n O 3.403512 -1.862627 -1.950121\n C 2.460929 -1.338047 -2.497381\n N 2.323370 -0.007432 -2.683371\n N 3.232120 0.914369 -2.171390\n C 4.366780 1.111403 -3.034130\n C 4.258867 2.182872 -4.069454\n C 5.109155 2.393200 -2.852646\n H 1.597757 -1.901663 -2.899130\n H 1.453032 0.365994 -3.023379\n H 3.545954 0.553205 -1.275791\n H 4.943381 0.224459 -3.285489\n H 3.323451 2.726136 -4.117135\n H 4.746150 2.019962 -5.022149\n H 4.732277 3.071682 -2.097870\n H 6.186075 2.374995 -2.958444"
  },
  {
    "path": "test/qm7/6800.xyz",
    "content": "11\ncharge = 0\n O 1.000936 -0.491733 2.926312\n C 1.999097 -0.569970 2.259998\n N 3.253127 -0.366869 2.769575\n N 4.325808 -0.467649 1.980908\n C 5.471562 -0.267567 2.511451\n C 6.657166 -0.355405 1.745101\n C 7.703550 -0.413366 1.155801\n H 2.031226 -0.808970 1.184808\n H 3.335695 -0.139682 3.757339\n H 5.581204 -0.021875 3.572883\n H 8.619629 -0.469033 0.616124"
  },
  {
    "path": "test/qm7/6801.xyz",
    "content": "13\ncharge = 0\n O 4.370700 -2.969116 1.562668\n C 3.288987 -3.127524 1.048392\n N 2.956515 -2.690336 -0.189409\n N 3.807924 -1.904592 -0.954788\n C 4.810123 -2.723761 -1.648209\n C 5.756795 -1.874257 -2.349066\n C 6.546252 -1.168170 -2.911797\n H 2.447483 -3.649593 1.541504\n H 1.994305 -2.714374 -0.485315\n H 4.289070 -1.267718 -0.326398\n H 4.285260 -3.359530 -2.367336\n H 5.353102 -3.378774 -0.954804\n H 7.247075 -0.543855 -3.413842"
  },
  {
    "path": "test/qm7/6802.xyz",
    "content": "14\ncharge = 0\n O 4.676032 1.860332 1.363187\n C 4.348473 1.707003 0.214098\n N 4.733136 0.642266 -0.542585\n O 4.026038 0.389056 -1.703651\n C 4.847922 0.531646 -2.833312\n C 4.131210 0.900450 -4.077326\n C 5.050411 1.889407 -3.410309\n H 3.735962 2.421586 -0.364138\n H 5.039014 -0.195443 -0.063965\n H 5.659793 -0.188446 -2.877370\n H 3.067472 1.078809 -3.983687\n H 4.437745 0.432013 -5.003449\n H 4.586055 2.719385 -2.892876\n H 6.005348 2.112857 -3.868724"
  },
  {
    "path": "test/qm7/6803.xyz",
    "content": "12\ncharge = 0\n O 0.881897 1.462640 -0.376510\n C 2.069335 1.570252 -0.214184\n N 2.699565 1.260896 0.957407\n O 4.064729 1.071469 0.903824\n C 4.718204 2.072676 1.688585\n C 6.148122 1.847378 1.626517\n C 7.334097 1.678458 1.588006\n H 2.775618 1.963244 -0.967091\n H 2.228649 0.627954 1.592630\n H 4.369263 2.015645 2.726447\n H 4.468890 3.066749 1.301006\n H 8.387131 1.525429 1.550872"
  },
  {
    "path": "test/qm7/6804.xyz",
    "content": "14\ncharge = 0\n O 1.537467 0.629383 -0.173060\n C 2.815303 0.449830 0.216886\n O 3.252545 0.998014 1.183077\n C 3.593102 -0.477536 -0.676089\n C 4.762472 -1.287925 -0.118803\n C 4.155831 -2.460770 -0.905737\n N 2.874787 -1.716021 -1.100733\n H 1.366054 0.105018 -0.967556\n H 3.877017 0.093007 -1.570395\n H 4.683304 -1.409823 0.962521\n H 5.770225 -0.961245 -0.373215\n H 4.053413 -3.417495 -0.392359\n H 4.639656 -2.629403 -1.870536\n H 2.244335 -1.991642 -0.352190"
  },
  {
    "path": "test/qm7/6805.xyz",
    "content": "14\ncharge = 0\n O 2.078386 2.029530 0.795186\n C 1.933974 1.009979 1.402882\n O 2.900789 0.154839 1.734104\n C 4.207773 0.496262 1.292146\n C 4.996103 1.533460 2.097754\n N 6.160809 0.635194 2.002685\n C 5.279208 -0.507561 1.707078\n H 0.971815 0.632297 1.778544\n H 4.187726 0.715913 0.225182\n H 4.578179 1.632773 3.107972\n H 5.130528 2.522358 1.657320\n H 6.719355 0.550469 2.841225\n H 4.949649 -1.071134 2.589075\n H 5.654109 -1.200289 0.950458"
  },
  {
    "path": "test/qm7/6806.xyz",
    "content": "14\ncharge = 0\n O 2.797732 1.079628 -0.244991\n C 2.089675 0.068244 0.285629\n O 0.906104 -0.051782 0.110297\n C 2.934601 -0.860248 1.096531\n C 2.414234 -1.219391 2.504536\n N 2.761794 -2.625379 2.250642\n C 2.784486 -2.368136 0.803121\n H 2.171783 1.621266 -0.747043\n H 3.973591 -0.537474 1.104680\n H 1.338527 -1.024047 2.580032\n H 2.933601 -0.762494 3.349978\n H 2.076161 -3.302464 2.558596\n H 1.836591 -2.569360 0.291256\n H 3.605220 -2.846283 0.263637"
  },
  {
    "path": "test/qm7/6807.xyz",
    "content": "14\ncharge = 0\n O 2.183313 1.926884 -0.184577\n C 2.766969 2.962050 -0.063333\n O 3.962044 3.120845 0.504730\n C 4.575770 1.930605 1.010609\n C 5.914387 2.277283 1.588987\n C 6.740776 3.370601 1.051309\n N 6.110405 3.488288 2.368132\n H 2.397554 3.938968 -0.407614\n H 4.675045 1.202075 0.201457\n H 3.921320 1.494379 1.771005\n H 6.418232 1.405381 1.999315\n H 6.330997 3.955536 0.235174\n H 7.821670 3.286052 1.064823\n H 5.287709 4.078363 2.290492"
  },
  {
    "path": "test/qm7/6808.xyz",
    "content": "14\ncharge = 0\n O 1.048644 0.140928 -0.311734\n C 2.363109 0.388042 -0.454366\n O 2.800233 1.491731 -0.625736\n C 3.168198 -0.880844 -0.390728\n C 4.646375 -0.637603 -0.330983\n C 5.341546 -0.611788 0.966982\n N 5.537752 -1.728099 0.042339\n H 0.597361 0.993729 -0.386223\n H 2.904578 -1.469478 -1.278310\n H 2.825523 -1.465268 0.469433\n H 5.032449 -0.008986 -1.126732\n H 4.745354 -0.774834 1.860190\n H 6.205647 0.027466 1.106891\n H 5.002241 -2.534406 0.348087"
  },
  {
    "path": "test/qm7/6809.xyz",
    "content": "14\ncharge = 0\n O 1.703788 -1.142945 1.329105\n C 1.495923 -0.124552 0.494850\n O 0.421327 0.371226 0.322334\n C 2.745766 0.323434 -0.249057\n N 3.936726 -0.197454 0.387998\n C 5.214923 0.255728 -0.119732\n C 4.718705 0.729112 1.189812\n H 2.661846 -1.335930 1.282887\n H 2.723164 1.416686 -0.335167\n H 2.672716 -0.088085 -1.261049\n H 5.199680 0.963662 -0.943335\n H 5.994884 -0.495302 -0.170127\n H 4.364594 1.754013 1.252693\n H 5.131748 0.325316 2.106799"
  },
  {
    "path": "test/qm7/6810.xyz",
    "content": "10\ncharge = 0\n O 2.221533 0.246764 -0.432117\n C 2.013321 -0.583537 0.385548\n O 2.930559 -1.268816 1.119553\n N 4.245181 -0.915955 0.837111\n C 5.024694 -1.605787 1.572052\n C 6.425730 -1.430501 1.472193\n C 7.622359 -1.332721 1.439335\n H 1.027009 -0.954679 0.702082\n H 4.638974 -2.336184 2.284437\n H 8.681530 -1.231285 1.393925"
  },
  {
    "path": "test/qm7/6811.xyz",
    "content": "13\ncharge = 0\n O 1.233480 -0.342943 -0.362663\n N 2.496350 -0.307653 0.173128\n C 3.355589 -1.397229 0.148615\n C 4.614154 -0.990273 0.329501\n C 4.619861 0.512009 0.431119\n C 3.178315 0.875480 0.148891\n N 2.548513 1.941942 -0.152430\n H 1.099374 0.606246 -0.573125\n H 2.944678 -2.391435 0.059961\n H 5.472363 -1.626360 0.475058\n H 5.290592 1.001607 -0.279484\n H 4.903444 0.855163 1.432721\n H 3.144579 2.759726 -0.172582"
  },
  {
    "path": "test/qm7/6812.xyz",
    "content": "13\ncharge = 0\n O 1.297668 -0.243086 0.256678\n N 2.680178 -0.237276 0.298377\n C 3.376700 -1.339033 -0.313369\n C 4.693611 -0.709470 -0.640233\n C 4.637064 0.608393 -0.446673\n C 3.279310 0.958876 -0.006724\n N 2.597829 2.037397 0.053739\n H 1.108749 0.715249 0.163155\n H 2.855122 -1.676715 -1.219521\n H 3.465663 -2.195176 0.363301\n H 5.553135 -1.280581 -0.964271\n H 5.424695 1.330815 -0.607535\n H 3.139776 2.854698 -0.196426"
  },
  {
    "path": "test/qm7/6814.xyz",
    "content": "12\ncharge = 0\n O 1.227015 -0.451579 -0.304712\n N 2.552299 -0.340317 -0.000469\n C 3.427159 -1.411806 0.107309\n C 4.643482 -0.955781 0.415684\n C 4.579263 0.540697 0.522322\n C 3.127722 0.863799 0.225670\n O 2.515514 1.915059 0.175188\n H 0.949115 0.484066 -0.289020\n H 3.065069 -2.415416 -0.054319\n H 5.525499 -1.557211 0.563336\n H 5.223719 1.054827 -0.196955\n H 4.844445 0.917682 1.514456"
  },
  {
    "path": "test/qm7/6815.xyz",
    "content": "12\ncharge = 0\n O 1.282513 -0.397966 0.303230\n N 2.513747 -0.318504 -0.306414\n C 3.435497 -1.408902 -0.203762\n C 4.729623 -0.723500 -0.517653\n C 4.549795 0.593572 -0.614884\n C 3.129057 0.897101 -0.342132\n O 2.545154 1.943663 -0.127415\n H 1.082656 0.546604 0.453167\n H 3.204552 -2.215339 -0.908087\n H 3.433765 -1.831099 0.809205\n H 5.651320 -1.269103 -0.666564\n H 5.286532 1.354472 -0.825291"
  },
  {
    "path": "test/qm7/6816.xyz",
    "content": "14\ncharge = 0\n O 1.167971 0.371237 0.472776\n N 2.403169 0.331296 -0.126199\n C 3.295744 1.447327 0.009917\n C 4.520275 0.915979 -0.746869\n C 4.445607 -0.607707 -0.590708\n C 2.998160 -0.871903 -0.259478\n O 2.408115 -1.921030 -0.070391\n H 0.974582 -0.582695 0.570940\n H 3.505508 1.651858 1.068188\n H 2.872574 2.347559 -0.439017\n H 5.446316 1.340014 -0.360621\n H 4.440191 1.189085 -1.800185\n H 5.042716 -0.971042 0.251279\n H 4.759974 -1.162278 -1.474842"
  },
  {
    "path": "test/qm7/6817.xyz",
    "content": "13\ncharge = 0\n O 1.190576 0.184416 -0.372394\n N 2.421157 0.173288 0.293059\n C 3.175095 1.339773 0.096588\n C 4.483288 1.306434 0.319749\n C 5.100584 0.023240 0.783238\n N 4.371713 -1.146361 0.306299\n C 3.134037 -1.014302 0.108076\n H 0.538968 0.205356 0.336337\n H 2.612009 2.194638 -0.250938\n H 5.089416 2.187188 0.152413\n H 5.136239 -0.020749 1.882369\n H 6.137226 -0.058435 0.446550\n H 2.518482 -1.841186 -0.238445"
  },
  {
    "path": "test/qm7/6818.xyz",
    "content": "15\ncharge = 0\n O 0.984994 0.045962 -0.284044\n N 2.309201 0.176108 0.160057\n C 2.957278 1.348507 -0.384826\n C 4.390596 1.338151 0.114796\n C 5.072562 0.032367 -0.275176\n N 4.257614 -1.156225 -0.108801\n C 3.009755 -1.016012 0.046875\n H 0.452947 0.261371 0.488833\n H 2.419856 2.235449 -0.041718\n H 2.920167 1.332044 -1.482762\n H 4.384689 1.442755 1.203773\n H 4.932252 2.196357 -0.291079\n H 5.988230 -0.102994 0.308241\n H 5.392258 0.066536 -1.323898\n H 2.368902 -1.890577 0.150028"
  },
  {
    "path": "test/qm7/6819.xyz",
    "content": "13\ncharge = 0\n O 1.298040 0.523651 0.614381\n N 2.467117 0.278562 -0.124718\n C 3.292290 1.396932 -0.239346\n N 4.520885 1.231247 0.052095\n C 4.685295 -0.115445 0.499176\n C 4.393488 -1.202513 -0.499411\n C 3.308570 -0.763394 0.417535\n H 0.592797 0.191546 0.049589\n H 2.863817 2.326063 -0.596424\n H 5.421134 -0.283363 1.275744\n H 4.832558 -2.174187 -0.308286\n H 4.328607 -0.918084 -1.543939\n H 2.853003 -1.408305 1.155903"
  },
  {
    "path": "test/qm7/6820.xyz",
    "content": "13\ncharge = 0\n O 1.179567 -0.166665 -0.139598\n N 2.555556 -0.201036 -0.228269\n C 3.249053 -1.209922 0.427806\n N 4.441238 -0.929618 0.752293\n C 4.648447 0.463704 0.345194\n C 3.297316 0.978883 -0.094160\n C 2.855656 2.214035 -0.295090\n H 0.869044 -0.258589 -1.047575\n H 2.758501 -2.164386 0.583286\n H 5.365551 0.489268 -0.483154\n H 5.078161 1.044569 1.163693\n H 3.513515 3.058477 -0.143646\n H 1.833784 2.406569 -0.593469"
  },
  {
    "path": "test/qm7/6821.xyz",
    "content": "16\ncharge = 0\n O 1.044680 0.329757 -0.572010\n N 2.420456 0.332848 -0.348103\n C 2.983127 -0.641733 -0.928388\n C 2.346352 -1.689264 -1.799105\n C 3.498001 -2.637761 -2.144082\n C 4.746585 -1.758085 -2.057760\n C 4.468434 -0.860850 -0.851204\n H 0.753470 1.110152 -0.093497\n H 1.938137 -1.202401 -2.691856\n H 1.501257 -2.168869 -1.300923\n H 3.377948 -3.117079 -3.117069\n H 3.559202 -3.434206 -1.395561\n H 4.831277 -1.145590 -2.961394\n H 5.670522 -2.330771 -1.961047\n H 5.026378 0.075642 -0.839777\n H 4.706376 -1.396390 0.075787"
  },
  {
    "path": "test/qm7/6822.xyz",
    "content": "12\ncharge = 0\n O 1.016416 -0.034345 -0.021236\n N 2.376950 -0.029241 -0.104064\n C 2.944350 -0.138537 1.038689\n C 4.404976 -0.153392 1.164357\n C 4.686903 -0.277687 2.471884\n C 3.426909 -0.346769 3.228635\n C 2.382568 -0.264721 2.383934\n H 0.737621 0.052980 -0.938050\n H 5.085159 -0.075809 0.329990\n H 5.671574 -0.321721 2.916230\n H 3.367355 -0.448445 4.304291\n H 1.330529 -0.284813 2.618660"
  },
  {
    "path": "test/qm7/6823.xyz",
    "content": "14\ncharge = 0\n O 1.067215 0.015014 -0.401041\n N 2.448677 -0.089756 -0.273807\n C 3.036920 0.884156 -0.826865\n C 2.412111 2.047662 -1.549975\n C 3.609814 2.845770 -1.969012\n C 4.752185 2.287688 -1.582479\n C 4.540512 1.008031 -0.829888\n H 0.753371 -0.771316 0.053125\n H 1.728250 2.598761 -0.893503\n H 1.799236 1.705386 -2.392337\n H 3.529647 3.772203 -2.524909\n H 5.738002 2.692247 -1.777032\n H 4.944372 1.046678 0.187826\n H 5.015197 0.149566 -1.317805"
  },
  {
    "path": "test/qm7/6824.xyz",
    "content": "14\ncharge = 0\n O 0.914305 -0.013502 -0.206560\n N 2.301562 -0.031044 -0.088859\n C 2.820025 1.074804 -0.444778\n C 4.312875 1.300409 -0.406073\n C 4.498403 2.743542 -0.908668\n C 3.106272 3.216434 -1.190958\n C 2.180729 2.289199 -0.932593\n H 0.669583 -0.893414 0.090141\n H 4.826810 0.575319 -1.039599\n H 4.695127 1.165549 0.607290\n H 5.120887 2.794617 -1.808086\n H 4.987862 3.383239 -0.166853\n H 2.895384 4.211796 -1.565441\n H 1.112576 2.392160 -1.055683"
  },
  {
    "path": "test/qm7/6825.xyz",
    "content": "15\ncharge = 0\n O 1.084038 -0.194269 -0.285735\n N 2.464393 -0.012090 -0.082472\n C 2.932653 -0.970906 0.611309\n C 2.233121 -2.196325 1.124919\n C 3.302790 -2.888395 1.973107\n C 4.614824 -2.370452 1.387669\n N 4.254050 -1.022378 0.994204\n H 0.853145 0.582723 -0.799206\n H 1.923525 -2.802123 0.267804\n H 1.325727 -1.938398 1.671092\n H 3.235383 -3.976136 1.949216\n H 3.219534 -2.567078 3.013712\n H 4.929521 -2.985571 0.531334\n H 5.429114 -2.361640 2.115096\n H 4.907180 -0.456952 0.476363"
  },
  {
    "path": "test/qm7/6826.xyz",
    "content": "13\ncharge = 0\n O 1.081926 0.163543 0.284228\n N 2.471148 0.054285 0.132102\n C 2.985993 -0.376179 1.213699\n C 2.334962 -0.748577 2.521202\n C 3.505801 -1.172879 3.360832\n C 4.617215 -1.052583 2.632003\n N 4.339538 -0.582741 1.356652\n H 0.806934 0.489963 -0.575550\n H 1.590931 -1.536827 2.360665\n H 1.782703 0.107629 2.924476\n H 3.450519 -1.516214 4.381238\n H 5.639519 -1.266546 2.908518\n H 5.006820 -0.411374 0.628434"
  },
  {
    "path": "test/qm7/6827.xyz",
    "content": "11\ncharge = 0\n O 1.500600 -0.745288 0.447104\n N 2.089324 0.164986 -0.117831\n C 2.832886 -0.223053 -1.206339\n C 3.603645 0.572721 -2.042522\n C 4.168035 -0.272560 -3.003035\n C 3.726463 -1.558090 -2.726294\n N 2.926209 -1.515043 -1.646135\n H 3.721601 1.639920 -1.939948\n H 4.824237 0.004322 -3.812626\n H 3.937071 -2.486769 -3.234266\n H 2.447239 -2.275245 -1.191297"
  },
  {
    "path": "test/qm7/6828.xyz",
    "content": "14\ncharge = 0\n O 1.157341 0.305847 -0.218441\n N 2.521873 0.017585 -0.087792\n C 3.022422 -0.221754 -1.225415\n C 2.381206 -0.215616 -2.578885\n C 3.436563 -0.904677 -3.440053\n C 4.714993 -0.594730 -2.677146\n O 4.332050 -0.542978 -1.302475\n H 0.894232 0.448308 0.693705\n H 2.203158 0.819347 -2.887375\n H 1.412992 -0.714694 -2.557247\n H 3.464631 -0.544445 -4.468561\n H 3.263775 -1.983082 -3.460392\n H 5.133138 0.376674 -2.966499\n H 5.490225 -1.354474 -2.774714"
  },
  {
    "path": "test/qm7/6829.xyz",
    "content": "12\ncharge = 0\n O 0.988752 0.040910 -0.267006\n N 2.360501 0.079749 -0.023909\n C 2.874015 1.052796 -0.644063\n C 2.259197 2.090175 -1.535663\n C 3.465939 2.899510 -1.896778\n C 4.514554 2.362258 -1.290155\n O 4.220666 1.257581 -0.528865\n H 0.710186 -0.722823 0.244448\n H 1.485051 2.650300 -0.999810\n H 1.760784 1.618959 -2.389900\n H 3.480244 3.766806 -2.537417\n H 5.558019 2.637779 -1.287583"
  },
  {
    "path": "test/qm7/6830.xyz",
    "content": "15\ncharge = 0\n O 0.960208 0.448448 0.124079\n N 2.345685 0.320969 0.191628\n C 2.884956 0.533191 -0.932151\n C 2.238264 0.914695 -2.230897\n C 3.433328 0.947241 -3.195914\n N 4.625463 1.189743 -2.384232\n C 4.379735 0.472213 -1.137735\n H 0.688235 0.275154 1.029281\n H 1.768236 1.898503 -2.126591\n H 1.446034 0.216461 -2.510329\n H 3.341861 1.701388 -3.978168\n H 3.541878 -0.024682 -3.688763\n H 4.688209 2.181025 -2.182513\n H 4.942172 0.891687 -0.303671\n H 4.692237 -0.572957 -1.254816"
  },
  {
    "path": "test/qm7/6831.xyz",
    "content": "11\ncharge = 0\n O 2.152673 -1.335556 0.076845\n N 2.087288 -0.151291 -0.170433\n C 2.852360 0.271672 -1.257566\n C 2.865454 1.598847 -1.644102\n N 3.684769 1.693948 -2.708560\n C 4.203962 0.457066 -3.021523\n C 3.707208 -0.451693 -2.138894\n H 2.347573 2.445949 -1.224151\n H 3.888613 2.544131 -3.203787\n H 4.883958 0.339374 -3.850171\n H 3.911743 -1.508747 -2.103357"
  },
  {
    "path": "test/qm7/6832.xyz",
    "content": "14\ncharge = 0\n O 1.066547 -0.143080 0.322608\n N 2.453546 -0.117680 0.239299\n C 2.938634 0.845660 0.896763\n C 2.241543 1.883422 1.721691\n C 3.396801 2.817014 2.073155\n O 4.558470 2.005943 2.055598\n C 4.417816 1.110876 0.973593\n H 0.836229 -0.913249 -0.204049\n H 1.810800 1.413500 2.610992\n H 1.426361 2.360764 1.175285\n H 3.319295 3.267579 3.062547\n H 3.483131 3.621333 1.327993\n H 5.007079 0.214824 1.170463\n H 4.772845 1.566715 0.036270"
  },
  {
    "path": "test/qm7/6833.xyz",
    "content": "13\ncharge = 0\n O 1.020562 0.266314 0.078137\n N 2.415629 0.220775 0.009684\n C 2.929707 0.380631 1.166286\n C 4.436531 0.369450 1.346792\n N 4.575503 0.579259 2.774229\n C 3.355359 0.696728 3.353421\n C 2.338184 0.590015 2.467019\n H 0.765384 0.135840 -0.838046\n H 4.914397 1.168308 0.771650\n H 4.870009 -0.585217 1.033705\n H 5.449428 0.629305 3.257427\n H 3.284254 0.858141 4.421425\n H 1.285262 0.648461 2.679670"
  },
  {
    "path": "test/qm7/6834.xyz",
    "content": "12\ncharge = 0\n O 1.026768 -0.212149 0.088227\n N 2.412716 -0.103217 0.161738\n C 2.980222 -0.968433 -0.578403\n C 4.480854 -1.065091 -0.680527\n O 4.722067 -2.144361 -1.597753\n C 3.523035 -2.615774 -1.980536\n C 2.459114 -2.001323 -1.445792\n H 0.730216 0.483074 0.680826\n H 4.955408 -1.310371 0.271739\n H 4.937146 -0.160055 -1.086571\n H 3.565002 -3.440540 -2.679437\n H 1.421233 -2.225669 -1.621619"
  },
  {
    "path": "test/qm7/6835.xyz",
    "content": "13\ncharge = 0\n O 1.049702 -0.133520 -0.097251\n N 2.441300 0.006407 0.051329\n C 2.933099 0.639139 -0.945161\n N 4.270951 0.918474 -1.062772\n C 4.574522 1.636855 -2.267166\n C 3.225406 1.771286 -2.897025\n C 2.292169 1.199602 -2.137396\n H 0.812442 -0.613810 0.698413\n H 4.943822 0.643135 -0.373817\n H 5.269140 1.091803 -2.923478\n H 5.024330 2.621812 -2.072597\n H 3.071024 2.272611 -3.842960\n H 1.231893 1.133016 -2.322619"
  },
  {
    "path": "test/qm7/6836.xyz",
    "content": "12\ncharge = 0\n O 1.086145 -0.146163 -0.097923\n N 2.450942 0.055502 0.122668\n C 2.895028 0.956465 -0.654787\n O 4.209553 1.290133 -0.583579\n C 4.475728 2.309289 -1.536343\n C 3.169811 2.564988 -2.204094\n C 2.246929 1.764276 -1.678148\n H 0.879334 -0.834863 0.537816\n H 5.247202 1.958289 -2.232699\n H 4.867837 3.192976 -1.018030\n H 3.033799 3.295978 -2.989598\n H 1.200194 1.685329 -1.924553"
  },
  {
    "path": "test/qm7/6837.xyz",
    "content": "14\ncharge = 0\n O 0.869309 -0.690374 1.393576\n N 2.213753 -0.950088 1.600833\n C 2.946049 -0.304373 0.793337\n C 4.405383 -0.472911 0.791578\n C 5.091741 -1.378062 1.778991\n C 5.005287 -1.776540 0.346055\n O 6.128122 -1.686796 -0.466907\n H 0.439904 -1.212622 2.076340\n H 2.494866 0.369964 0.062704\n H 4.968645 0.394772 0.467504\n H 4.466344 -1.892577 2.496816\n H 6.058153 -1.046105 2.137687\n H 4.296561 -2.559457 0.084414\n H 6.733595 -2.392742 -0.223609"
  },
  {
    "path": "test/qm7/6838.xyz",
    "content": "16\ncharge = 0\n O 0.977575 -0.201811 -0.786003\n N 2.349826 -0.352840 -0.674084\n C 2.970642 0.687097 -1.044654\n C 4.447496 0.735812 -1.004455\n C 5.212150 1.161014 -2.282052\n C 6.202875 1.926730 -1.387210\n C 5.132505 1.921507 -0.281362\n H 0.641280 -1.047657 -0.477825\n H 2.417718 1.562083 -1.399068\n H 4.826506 -0.216510 -0.627337\n H 4.610615 1.845445 -2.886288\n H 5.592062 0.367336 -2.926659\n H 6.569175 2.891571 -1.739397\n H 7.059476 1.305558 -1.116956\n H 4.508678 2.818249 -0.326935\n H 5.445620 1.765516 0.751784"
  },
  {
    "path": "test/qm7/6839.xyz",
    "content": "15\ncharge = 0\n O 1.098147 -0.769446 0.242054\n N 2.449879 -0.965589 0.019394\n C 3.127281 -0.834938 1.079628\n C 4.613679 -0.968730 1.083984\n C 5.289352 -0.990689 -0.296648\n C 5.595972 0.495811 -0.060606\n N 5.316670 0.304073 1.374902\n H 0.711861 -0.908020 -0.627164\n H 2.629440 -0.598235 2.024643\n H 4.892917 -1.770162 1.778073\n H 4.652842 -1.243102 -1.140855\n H 6.185085 -1.610549 -0.300638\n H 4.884167 1.151236 -0.575349\n H 6.611591 0.838513 -0.272135\n H 4.748797 1.021328 1.810927"
  },
  {
    "path": "test/qm7/6840.xyz",
    "content": "14\ncharge = 0\n O 0.806751 0.089811 -1.277233\n N 2.128178 -0.216244 -1.515910\n C 2.913033 0.663832 -1.055212\n C 4.372673 0.505355 -1.256794\n C 5.144398 1.687875 -1.868303\n C 6.014240 1.578570 -0.616663\n O 5.114806 0.626347 -0.027836\n H 0.335821 -0.658352 -1.655354\n H 2.540887 1.537924 -0.516887\n H 4.564787 -0.453678 -1.749664\n H 4.559075 2.606062 -1.921258\n H 5.621557 1.504468 -2.829262\n H 6.116720 2.477247 -0.002885\n H 7.005283 1.142702 -0.784430"
  },
  {
    "path": "test/qm7/6841.xyz",
    "content": "15\ncharge = 0\n O 0.889713 0.300801 0.151990\n N 2.251023 0.309320 0.394502\n C 2.900286 0.799705 -0.576525\n C 4.372122 0.897773 -0.512625\n C 5.204034 0.353732 -1.695232\n N 6.087455 1.521052 -1.571527\n C 5.040320 2.250742 -0.843921\n H 0.528934 -0.088979 0.953044\n H 2.375191 1.153966 -1.467938\n H 4.727571 0.501658 0.438526\n H 4.612945 0.329692 -2.621645\n H 5.690507 -0.615269 -1.559739\n H 6.393222 1.937594 -2.440992\n H 4.393702 2.869931 -1.481632\n H 5.391094 2.853771 -0.002907"
  },
  {
    "path": "test/qm7/6842.xyz",
    "content": "14\ncharge = 0\n O 0.692818 -0.421590 -1.534531\n N 2.032575 -0.651419 -1.776864\n C 2.773461 -0.068052 -0.931044\n C 4.242768 -0.194711 -1.023853\n C 5.082688 1.093844 -0.945980\n O 5.872539 0.575061 0.128760\n C 5.015650 -0.564086 0.256041\n H 0.256262 -0.912727 -2.236148\n H 2.334701 0.531398 -0.128751\n H 4.501677 -0.822686 -1.875603\n H 4.516707 1.983269 -0.643661\n H 5.684753 1.331620 -1.826916\n H 4.415342 -0.522292 1.172933\n H 5.570039 -1.505918 0.230438"
  },
  {
    "path": "test/qm7/6843.xyz",
    "content": "16\ncharge = 0\n O 0.867051 -0.311221 0.140032\n N 1.967582 -0.206849 -0.695853\n C 2.952773 -0.872391 -0.262825\n C 4.231880 -0.897654 -1.025903\n C 4.630703 -2.296574 -1.426162\n C 6.072449 -2.627516 -1.650975\n C 5.355885 -3.177793 -0.454597\n H 0.208410 0.230961 -0.302304\n H 2.868746 -1.445688 0.663432\n H 5.027650 -0.471604 -0.401407\n H 4.128868 -0.254550 -1.903790\n H 3.919612 -2.793680 -2.078448\n H 6.799020 -1.840247 -1.486662\n H 6.324314 -3.307203 -2.455169\n H 5.603084 -2.760729 0.515104\n H 5.119173 -4.234160 -0.438272"
  },
  {
    "path": "test/qm7/6844.xyz",
    "content": "15\ncharge = 0\n O 0.604116 0.475037 0.344460\n N 1.905759 0.435331 0.812533\n C 2.698228 1.070406 0.057929\n C 4.146246 1.147751 0.398674\n C 4.618196 2.568637 0.582162\n C 4.571505 3.195939 1.913962\n N 5.853007 2.836411 1.305399\n H 0.122455 -0.038643 0.998549\n H 2.325756 1.570301 -0.839286\n H 4.729257 0.679236 -0.404822\n H 4.320661 0.572672 1.312516\n H 4.484785 3.209211 -0.286701\n H 4.195788 2.591818 2.734420\n H 4.394218 4.261139 2.012277\n H 6.207233 1.979574 1.718737"
  },
  {
    "path": "test/qm7/6845.xyz",
    "content": "14\ncharge = 0\n O 0.850445 0.369181 0.642310\n N 2.146944 0.182567 1.085564\n C 2.969920 0.913687 0.461152\n C 4.418294 0.854651 0.806383\n C 4.943644 2.188800 1.262254\n C 6.297041 2.630405 0.947041\n O 5.179763 3.154600 0.248424\n H 0.344268 -0.237928 1.189079\n H 2.632172 1.595313 -0.321699\n H 4.991467 0.541865 -0.073446\n H 4.564197 0.108654 1.592045\n H 4.469698 2.596395 2.154517\n H 6.944550 1.978197 0.365112\n H 6.804707 3.330613 1.605463"
  },
  {
    "path": "test/qm7/6846.xyz",
    "content": "14\ncharge = 0\n O 1.610184 0.115206 0.264927\n N 2.883947 -0.318831 -0.032491\n C 2.956754 -0.944113 -1.152339\n C 1.827435 -1.106697 -2.066003\n C 1.824350 -1.927262 -3.114034\n C 4.277113 -1.488694 -1.502188\n C 5.152268 -1.960395 -0.622094\n H 1.740908 0.603738 1.082003\n H 0.948986 -0.513829 -1.841925\n H 2.670316 -2.560149 -3.357429\n H 0.956932 -2.001691 -3.759052\n H 4.521967 -1.492330 -2.560233\n H 4.922667 -1.989155 0.436587\n H 6.122985 -2.322887 -0.938738"
  },
  {
    "path": "test/qm7/6847.xyz",
    "content": "12\ncharge = 0\n O 0.936236 -0.086648 0.254676\n N 2.306873 -0.098637 0.243388\n C 2.802771 0.644198 -0.684449\n C 2.023351 1.428880 -1.640290\n C 2.570422 2.185729 -2.587212\n C 4.229460 0.669470 -0.743931\n C 5.426026 0.722589 -0.833220\n H 0.725219 -0.674604 0.985541\n H 0.948040 1.361587 -1.536329\n H 3.646135 2.261057 -2.701126\n H 1.951870 2.750538 -3.274048\n H 6.488207 0.755550 -0.895230"
  },
  {
    "path": "test/qm7/6848.xyz",
    "content": "10\ncharge = 0\n O 0.876407 0.053734 -0.041563\n N 2.230106 0.129711 0.048551\n C 2.822835 -0.607492 -0.826193\n C 2.147994 -1.416409 -1.785975\n C 1.596551 -2.103741 -2.601560\n C 4.248024 -0.605461 -0.823834\n C 5.447556 -0.636780 -0.861045\n H 0.577219 0.643376 0.658079\n H 1.103480 -2.711549 -3.323459\n H 6.511627 -0.656189 -0.884010"
  },
  {
    "path": "test/qm7/6849.xyz",
    "content": "14\ncharge = 0\n O 0.563725 -2.048949 0.952715\n N 1.636762 -1.230654 0.681418\n C 2.738051 -1.773017 1.029506\n C 3.975553 -1.070851 0.825745\n C 5.171495 -1.577932 1.166472\n C 6.423991 -0.891232 0.971224\n C 7.612944 -1.394115 1.309438\n H -0.188943 -1.533454 0.649118\n H 2.746335 -2.767133 1.480860\n H 3.904232 -0.085972 0.372596\n H 5.217607 -2.566923 1.619161\n H 6.370967 0.096475 0.518468\n H 7.701388 -2.376143 1.762890\n H 8.530092 -0.842600 1.144379"
  },
  {
    "path": "test/qm7/6850.xyz",
    "content": "12\ncharge = 0\n O 0.983391 -0.071878 0.349546\n N 2.344226 -0.245008 0.304967\n C 2.965032 0.834475 0.582915\n C 4.402455 0.839447 0.584196\n C 5.119157 1.939504 0.867442\n C 6.529603 1.985223 0.879214\n C 7.731387 2.058205 0.898006\n H 0.641088 -0.942282 0.125432\n H 2.415656 1.747880 0.818102\n H 4.897562 -0.095186 0.343544\n H 4.602813 2.866767 1.106196\n H 8.794149 2.113064 0.912129"
  },
  {
    "path": "test/qm7/6851.xyz",
    "content": "14\ncharge = 0\n O 1.070454 1.351680 0.654297\n N 2.422022 1.591735 0.542914\n C 3.053431 0.552303 0.172156\n C 4.500612 0.578096 -0.003154\n C 5.121372 -0.544572 -0.388225\n C 5.213213 1.831056 0.281708\n C 6.299104 2.245032 -0.361493\n H 0.718028 2.201571 0.933232\n H 2.520404 -0.380673 -0.018795\n H 4.561505 -1.446530 -0.607698\n H 6.199215 -0.591101 -0.479406\n H 4.779386 2.453361 1.058024\n H 6.724966 1.684158 -1.186792\n H 6.788268 3.173483 -0.092158"
  },
  {
    "path": "test/qm7/6852.xyz",
    "content": "12\ncharge = 0\n O 0.820440 0.988480 1.323958\n N 2.148655 1.031668 1.670996\n C 2.879282 0.471800 0.795410\n C 4.327301 0.402176 0.959948\n C 5.077035 -0.194241 0.021465\n C 4.918400 0.974419 2.124631\n C 5.426415 1.453383 3.101900\n H 0.386274 1.437094 2.055719\n H 2.443132 0.029305 -0.101205\n H 4.617735 -0.626055 -0.860003\n H 6.152130 -0.259205 0.119555\n H 5.872292 1.880286 3.968827"
  },
  {
    "path": "test/qm7/6853.xyz",
    "content": "12\ncharge = 0\n O 0.857515 0.067050 -0.121281\n N 2.188770 0.169823 0.193106\n C 2.884180 0.436500 -0.844940\n C 4.282834 0.586089 -0.750334\n C 5.483332 0.725448 -0.728973\n C 6.886064 0.890495 -0.718779\n C 7.645666 0.786980 0.373518\n H 0.445719 -0.131924 0.724816\n H 2.404077 0.552092 -1.818005\n H 7.348034 1.115520 -1.676898\n H 7.214965 0.563820 1.342103\n H 8.718156 0.924736 0.316256"
  },
  {
    "path": "test/qm7/6854.xyz",
    "content": "10\ncharge = 0\n O 1.022226 -0.104987 0.114282\n N 2.368952 0.063624 -0.051525\n C 3.027572 -0.717031 0.716092\n C 4.436411 -0.702379 0.701679\n C 5.645569 -0.745456 0.744042\n C 7.003730 -0.781872 0.779856\n C 8.208854 -0.815695 0.813113\n H 0.640402 0.524811 -0.504994\n H 2.513111 -1.403223 1.390832\n H 9.272472 -0.844792 0.841724"
  },
  {
    "path": "test/qm7/6855.xyz",
    "content": "16\ncharge = 0\n O 0.746864 0.583480 0.662862\n N 2.122296 0.500195 0.808599\n C 2.732440 1.073464 -0.140706\n C 4.220468 1.092207 -0.157281\n C 4.802562 2.512351 -0.171420\n C 4.491812 3.266625 -1.422027\n C 3.833170 4.415466 -1.481205\n H 0.419621 0.116586 1.436404\n H 2.175043 1.564011 -0.941239\n H 4.573435 0.556905 -1.047883\n H 4.583205 0.544732 0.715077\n H 5.890647 2.427037 -0.067674\n H 4.441574 3.067127 0.699400\n H 4.843945 2.813822 -2.348665\n H 3.461050 4.901370 -0.584269\n H 3.644756 4.914243 -2.424864"
  },
  {
    "path": "test/qm7/6856.xyz",
    "content": "14\ncharge = 0\n O 0.991324 1.131355 0.824526\n N 2.364703 0.963403 0.822599\n C 2.874833 1.257090 -0.297866\n C 4.345502 1.136345 -0.487552\n C 5.010114 2.466612 -0.873169\n C 4.545822 2.994956 -2.145468\n C 4.152971 3.411924 -3.200545\n H 0.743052 0.876352 1.717269\n H 2.250647 1.603891 -1.123546\n H 4.548743 0.404341 -1.276600\n H 4.788272 0.763639 0.438051\n H 6.093784 2.321213 -0.923394\n H 4.829275 3.206409 -0.086680\n H 3.808758 3.789151 -4.134324"
  },
  {
    "path": "test/qm7/6857.xyz",
    "content": "11\ncharge = 0\n O 1.107116 0.143290 -0.150840\n N 2.466456 0.135286 -0.090349\n C 2.924664 -0.851280 0.594688\n C 2.147184 -1.886975 1.262801\n C 2.699276 -2.879623 1.955670\n C 4.356628 -0.892688 0.680539\n N 5.498808 -0.980360 0.785964\n H 0.915433 0.921245 -0.684166\n H 1.072668 -1.803037 1.162599\n H 3.774795 -2.973740 2.062791\n H 2.083482 -3.629118 2.437013"
  },
  {
    "path": "test/qm7/6858.xyz",
    "content": "9\ncharge = 0\n O 0.917255 -0.013245 -0.097540\n N 2.262776 -0.030005 -0.015173\n C 2.829286 0.200891 -1.147514\n C 2.161768 0.451241 -2.375463\n C 1.614218 0.664643 -3.422049\n C 4.262388 0.198842 -1.137292\n N 5.412105 0.205845 -1.171469\n H 0.633381 -0.197277 0.804973\n H 1.125523 0.854064 -4.349472"
  },
  {
    "path": "test/qm7/6859.xyz",
    "content": "11\ncharge = 0\n O 0.978040 0.323605 -0.325598\n N 2.335254 0.427688 -0.237639\n C 2.927147 -0.435905 -0.967442\n C 4.364807 -0.451137 -0.980314\n C 5.073039 -1.320732 -1.715187\n C 6.489815 -1.336065 -1.728145\n N 7.642049 -1.368438 -1.755502\n H 0.657978 1.016943 0.260326\n H 2.360271 -1.147721 -1.568979\n H 4.866141 0.283654 -0.359360\n H 4.579881 -2.059451 -2.339460"
  },
  {
    "path": "test/qm7/6860.xyz",
    "content": "11\ncharge = 0\n O 0.957124 0.580552 0.365596\n N 2.278927 0.252984 0.237357\n C 3.015478 1.281455 0.139035\n C 4.470109 1.135103 -0.008001\n C 5.125024 -0.029985 -0.052913\n C 5.200432 2.362905 -0.107154\n N 5.767474 3.362008 -0.185051\n H 0.517919 -0.273046 0.429748\n H 2.590319 2.284252 0.160602\n H 4.581328 -0.962952 0.021050\n H 6.200586 -0.059566 -0.162980"
  },
  {
    "path": "test/qm7/6861.xyz",
    "content": "9\ncharge = 0\n O 1.021464 0.183246 0.064211\n N 2.364770 -0.006642 -0.008400\n C 3.002753 1.027191 0.386935\n C 4.412672 1.013876 0.381846\n C 5.618949 1.068489 0.402734\n C 6.982532 1.115416 0.420681\n N 8.137355 1.157883 0.436930\n H 0.655284 -0.648726 -0.253933\n H 2.482812 1.922468 0.729286"
  },
  {
    "path": "test/qm7/6862.xyz",
    "content": "13\ncharge = 0\n O 0.871542 1.257690 -0.136526\n N 2.249553 1.273698 -0.176797\n C 2.761576 0.817353 0.887024\n C 4.244413 0.761575 1.010178\n C 4.784250 1.632984 2.153324\n C 4.303312 1.209570 3.459616\n N 3.914255 0.855543 4.481836\n H 0.622034 1.619403 -0.991618\n H 2.132923 0.471156 1.709980\n H 4.686959 1.098545 0.071463\n H 4.558999 -0.273501 1.178210\n H 4.497049 2.677064 2.001042\n H 5.876944 1.595720 2.165548"
  },
  {
    "path": "test/qm7/6863.xyz",
    "content": "15\ncharge = 0\n O 2.224436 0.361708 1.219806\n N 1.654119 -0.223774 0.085359\n C 2.513368 -1.287178 -0.423917\n C 1.810400 -2.131031 -1.435041\n C 2.299344 -2.417394 -2.632402\n C 1.172585 0.718871 -0.815506\n N 0.962177 1.949416 -0.626700\n H 1.631536 0.118226 1.938769\n H 2.768173 -1.903611 0.442986\n H 3.451510 -0.888516 -0.831502\n H 0.853110 -2.542680 -1.123796\n H 3.247390 -2.010328 -2.969771\n H 1.772698 -3.072050 -3.316590\n H 0.920525 0.256953 -1.770657\n H 1.276727 2.219399 0.305661"
  },
  {
    "path": "test/qm7/6864.xyz",
    "content": "13\ncharge = 0\n O 1.239753 0.463844 -0.136218\n N 2.429426 -0.264624 -0.059805\n C 3.237122 0.270088 1.035044\n C 4.447263 -0.500923 1.261734\n C 5.451984 -1.118995 1.476194\n C 3.037698 -0.426454 -1.303673\n N 2.532687 -0.244163 -2.445036\n H 0.555846 -0.170199 0.105280\n H 2.616979 0.235862 1.934024\n H 3.492325 1.323561 0.854862\n H 6.343848 -1.670027 1.662067\n H 4.052403 -0.810144 -1.198930\n H 1.589656 0.135484 -2.357235"
  },
  {
    "path": "test/qm7/6865.xyz",
    "content": "12\ncharge = 0\n O 1.155248 0.052248 -0.214381\n N 2.511724 0.069957 -0.159901\n C 2.993238 -0.200286 1.004659\n C 2.200849 -0.503822 2.186608\n C 2.698196 -0.782743 3.390930\n C 4.476913 -0.154480 0.955178\n O 5.217906 -0.360771 1.879893\n H 0.965274 0.269613 -1.132623\n H 1.127616 -0.492341 2.035570\n H 3.762741 -0.803581 3.579991\n H 2.027593 -0.997158 4.215134\n H 4.854603 0.097864 -0.054659"
  },
  {
    "path": "test/qm7/6867.xyz",
    "content": "12\ncharge = 0\n O 1.507016 0.559111 0.711069\n N 2.228686 0.740868 -0.447614\n C 3.473213 0.917980 -0.246770\n C 4.229647 0.953499 1.006661\n C 5.548503 0.737138 0.990659\n C 3.604098 1.328445 2.313854\n O 4.088350 1.038072 3.375347\n H 0.609001 0.430157 0.392862\n H 4.039276 1.016597 -1.169201\n H 6.079111 0.522425 0.069728\n H 6.114200 0.773070 1.914030\n H 2.686299 1.935938 2.251173"
  },
  {
    "path": "test/qm7/6868.xyz",
    "content": "10\ncharge = 0\n O 0.872272 -0.052080 -0.010582\n N 2.218235 0.086876 -0.147040\n C 2.844637 -0.873056 0.418889\n C 4.254526 -0.895960 0.379527\n C 5.459030 -0.988967 0.392948\n C 6.895419 -1.030611 0.365357\n O 7.555470 -1.899736 0.875950\n H 0.516125 0.716110 -0.469012\n H 2.309285 -1.672938 0.930854\n H 7.365091 -0.185358 -0.172081"
  },
  {
    "path": "test/qm7/6869.xyz",
    "content": "14\ncharge = 0\n O 0.758810 -1.304987 -0.190039\n N 2.139496 -1.383731 -0.245107\n C 2.683164 -0.867602 0.774931\n C 4.169330 -0.868381 0.884931\n C 4.682043 -1.712604 2.045198\n C 4.386006 -1.162602 3.407886\n O 3.829231 -0.120258 3.621229\n H 0.485679 -1.713530 -1.015915\n H 2.081718 -0.427398 1.571115\n H 4.514855 0.161450 1.021589\n H 4.583493 -1.242272 -0.053069\n H 5.772706 -1.829735 1.989673\n H 4.286249 -2.735366 2.004733\n H 4.736220 -1.796184 4.251745"
  },
  {
    "path": "test/qm7/6870.xyz",
    "content": "14\ncharge = 0\n O -0.572326 -0.584453 1.956726\n N 0.328887 -1.276124 1.168724\n C 1.723339 -1.050300 1.466939\n C 2.132508 -1.731548 2.733387\n C 2.536657 -1.092485 3.821486\n C -0.130646 -1.698335 -0.036781\n O 0.569688 -2.142373 -0.915731\n H -0.690627 -1.125650 2.747200\n H 1.908750 0.027204 1.528679\n H 2.266935 -1.452558 0.607699\n H 2.076399 -2.818062 2.727418\n H 2.598057 -0.008733 3.848266\n H 2.832140 -1.625302 4.717775\n H -1.228061 -1.603402 -0.098686"
  },
  {
    "path": "test/qm7/6871.xyz",
    "content": "12\ncharge = 0\n O 1.283020 -0.400616 -0.591725\n N 2.415595 -0.044808 0.110279\n C 3.345222 0.810473 -0.584486\n C 2.793460 2.138304 -0.816370\n C 2.320792 3.221797 -1.019544\n C 2.782279 -0.856909 1.135383\n O 3.846673 -0.795525 1.702336\n H 0.654727 0.318016 -0.442867\n H 3.630861 0.354100 -1.539650\n H 4.234072 0.859489 0.050147\n H 1.915277 4.190451 -1.195418\n H 1.972824 -1.560863 1.391516"
  },
  {
    "path": "test/qm7/6872.xyz",
    "content": "15\ncharge = 0\n O 1.571265 -0.999226 -2.148995\n N 2.723377 -0.602043 -1.496518\n C 2.870523 0.654292 -1.517376\n C 4.053612 1.262888 -0.847911\n N 4.798946 2.081182 -1.786562\n C 6.185413 2.315556 -1.442890\n C 5.825660 1.388617 -2.538918\n H 1.589720 -1.956054 -2.059938\n H 2.152728 1.301635 -2.023427\n H 4.658989 0.460094 -0.400233\n H 3.711784 1.917387 -0.037250\n H 6.559116 1.872257 -0.522959\n H 6.566313 3.306785 -1.663049\n H 5.952377 0.325006 -2.353363\n H 5.938969 1.692737 -3.573421"
  },
  {
    "path": "test/qm7/6873.xyz",
    "content": "10\ncharge = 0\n O 0.909386 0.026153 0.101348\n N 2.268724 -0.028070 0.051330\n C 2.844196 1.029420 0.505535\n C 2.116879 2.223141 1.044601\n O 2.691697 3.191584 1.458525\n C 4.265095 1.055951 0.488358\n C 5.462958 1.129882 0.496659\n H 0.643961 -0.822300 -0.266972\n H 1.018120 2.152152 1.035498\n H 6.525975 1.188887 0.500528"
  },
  {
    "path": "test/qm7/6874.xyz",
    "content": "12\ncharge = 0\n O 0.872701 -1.407980 0.912249\n N 2.183587 -1.540177 1.258766\n C 2.931083 -0.709628 0.653802\n C 4.390991 -0.704331 0.904582\n O 5.076577 0.101713 0.310870\n C 4.940680 -1.685061 1.869873\n C 6.242834 -1.718121 2.127306\n H 0.427637 -2.084182 1.433393\n H 2.542518 0.017590 -0.058441\n H 4.241618 -2.361277 2.346544\n H 6.913848 -1.025101 1.630827\n H 6.666536 -2.426435 2.829121"
  },
  {
    "path": "test/qm7/6875.xyz",
    "content": "10\ncharge = 0\n O 1.018865 -0.065236 -0.043975\n N 2.360275 0.139457 -0.020098\n C 3.004932 -0.845860 -0.497288\n C 4.488236 -0.768322 -0.538448\n O 5.136443 0.170832 -0.148036\n C 5.117291 -1.950062 -1.103995\n C 5.628598 -2.931061 -1.572981\n H 0.658772 0.742228 0.338559\n H 2.504372 -1.737363 -0.873578\n H 6.099215 -3.793105 -1.986271"
  },
  {
    "path": "test/qm7/6876.xyz",
    "content": "14\ncharge = 0\n O 0.938009 1.051513 0.778849\n N 2.312792 1.124211 0.734094\n C 2.881988 0.073028 1.137380\n C 4.383551 0.036631 1.141773\n O 4.938192 1.241478 0.709046\n C 4.879377 -0.367806 2.504581\n C 5.700869 0.361307 3.241133\n H 0.657668 1.909041 0.446358\n H 2.318755 -0.795492 1.479048\n H 4.677300 -0.766237 0.440954\n H 4.199268 1.829130 0.500553\n H 4.527545 -1.334634 2.858408\n H 6.062019 1.317559 2.882522\n H 6.036296 0.017790 4.212310"
  },
  {
    "path": "test/qm7/6877.xyz",
    "content": "12\ncharge = 0\n O 0.830945 0.331046 0.444716\n N 2.194455 0.325889 0.632027\n C 2.806055 0.934935 -0.290804\n C 4.305272 0.999699 -0.234816\n O 4.890632 0.299207 -1.318003\n C 4.752072 2.390383 -0.183830\n C 5.101019 3.538827 -0.182312\n H 0.502915 -0.164218 1.200911\n H 2.281569 1.398991 -1.127638\n H 4.621750 0.481303 0.674405\n H 4.911770 0.885134 -2.080523\n H 5.418325 4.555095 -0.167434"
  },
  {
    "path": "test/qm7/6878.xyz",
    "content": "14\ncharge = 0\n O 0.890454 0.758688 0.457982\n N 2.195920 0.324953 0.396569\n C 2.526542 -0.024246 -0.773077\n C 3.921223 -0.473186 -1.018141\n O 3.869282 -1.736470 -1.651062\n C 5.049609 -2.280814 -2.001518\n C 6.269356 -1.787834 -1.811310\n H 0.772198 0.969744 1.388518\n H 1.819612 0.010102 -1.603032\n H 4.466333 -0.529640 -0.070296\n H 4.439352 0.239235 -1.675888\n H 4.887425 -3.235282 -2.490625\n H 6.466533 -0.843724 -1.322531\n H 7.118361 -2.359528 -2.158889"
  },
  {
    "path": "test/qm7/6879.xyz",
    "content": "15\ncharge = 0\n O 0.992375 -0.884943 -0.551985\n N 2.295247 -1.151511 -1.006100\n C 3.118761 -0.347962 -0.452563\n N 4.437743 -0.393833 -0.719081\n C 5.564688 0.379312 -0.244071\n C 6.470370 -0.486485 -1.151422\n C 5.203111 -1.252440 -1.594152\n H 0.473679 -1.537432 -1.027198\n H 2.796252 0.412425 0.260471\n H 5.759389 0.286550 0.830689\n H 5.528196 1.443683 -0.503592\n H 7.202596 -1.088568 -0.616500\n H 6.970461 0.063381 -1.946644\n H 5.164645 -2.312121 -1.319527\n H 4.933597 -1.160447 -2.651824"
  },
  {
    "path": "test/qm7/6880.xyz",
    "content": "15\ncharge = 0\n O 4.949716 0.519533 2.399090\n N 4.524803 0.587361 1.067673\n C 4.769704 -0.504470 0.466218\n N 4.346103 -0.723000 -0.819898\n C 5.118602 -1.566008 -1.672848\n C 4.999803 -3.047294 -1.486408\n C 4.382742 -2.387791 -2.680772\n H 4.736758 1.395362 2.728957\n H 5.286930 -1.332917 0.950262\n H 3.953946 0.098485 -1.258490\n H 6.098433 -1.194671 -1.970472\n H 4.330044 -3.390378 -0.708315\n H 5.889126 -3.648101 -1.626392\n H 3.304447 -2.292186 -2.690821\n H 4.842233 -2.532724 -3.649893"
  },
  {
    "path": "test/qm7/6881.xyz",
    "content": "15\ncharge = 0\n O 1.988139 -1.740704 -1.300718\n N 3.267275 -1.279221 -0.965973\n C 3.754268 -0.359104 -1.888898\n N 3.327310 -0.109770 -3.049661\n C 3.362698 -0.952674 0.420686\n C 3.639176 -2.063821 1.380367\n C 4.711365 -1.071653 1.056428\n H 2.097289 -2.690984 -1.410695\n H 4.645552 0.141174 -1.508506\n H 2.478074 -0.645308 -3.231185\n H 2.711426 -0.149929 0.760247\n H 3.743589 -3.058688 0.966089\n H 3.162198 -2.018959 2.350653\n H 5.526366 -1.408593 0.429059\n H 4.981264 -0.330566 1.797396"
  },
  {
    "path": "test/qm7/6882.xyz",
    "content": "15\ncharge = 0\n O 1.239906 -0.181435 0.966424\n N 2.339354 -0.657923 0.252367\n C 3.267142 0.331400 -0.090203\n N 3.060595 1.579910 -0.079906\n C 4.554405 -0.252490 -0.536767\n C 5.412348 0.543209 -1.477185\n C 5.829241 0.395916 -0.058219\n H 0.489765 -0.360659 0.390573\n H 2.748725 -1.425849 0.771506\n H 2.141645 1.782039 0.308046\n H 4.561206 -1.330416 -0.656564\n H 5.004085 1.500389 -1.774912\n H 5.954226 -0.003798 -2.238218\n H 5.702321 1.256608 0.585833\n H 6.662425 -0.254313 0.177716"
  },
  {
    "path": "test/qm7/6883.xyz",
    "content": "15\ncharge = 0\n O 1.469605 -1.768713 -0.721334\n N 2.675774 -1.870635 -0.015870\n C 3.533140 -1.062703 -0.496848\n N 4.824528 -1.028674 -0.053126\n C 5.202803 -1.774917 1.127778\n C 6.685081 -1.775675 1.293287\n C 7.314733 -1.332868 2.371895\n H 0.907167 -2.394424 -0.259589\n H 3.287219 -0.386028 -1.315327\n H 5.292793 -0.145505 -0.174332\n H 4.835058 -2.797101 0.990978\n H 4.712984 -1.387996 2.031882\n H 7.255365 -2.173001 0.456257\n H 6.768045 -0.927671 3.218024\n H 8.394716 -1.368778 2.454835"
  },
  {
    "path": "test/qm7/6884.xyz",
    "content": "13\ncharge = 0\n O 0.910506 -1.440311 0.967170\n N 2.250478 -1.531406 1.355074\n C 2.955738 -0.697986 0.706581\n N 4.286927 -0.503332 0.973163\n C 4.988796 -1.434837 1.830914\n C 5.402154 -2.670774 1.170319\n C 5.768341 -3.666265 0.608988\n H 0.500015 -2.145933 1.472173\n H 2.526041 -0.055335 -0.061558\n H 4.819851 -0.163351 0.189216\n H 4.329444 -1.671841 2.668940\n H 5.870852 -0.933255 2.238599\n H 6.079657 -4.556065 0.114810"
  },
  {
    "path": "test/qm7/6885.xyz",
    "content": "15\ncharge = 0\n O 1.147748 0.426498 -3.110112\n N 2.436249 0.155643 -2.649658\n C 2.782341 0.835351 -1.483299\n N 1.987021 1.392702 -0.672953\n C 4.268163 0.789492 -1.222261\n C 5.056396 1.484067 -2.288595\n C 5.960961 0.901408 -3.064491\n H 0.698101 -0.423408 -3.066831\n H 3.094720 0.304267 -3.406467\n H 1.034075 1.344030 -1.033779\n H 4.592715 -0.252323 -1.138544\n H 4.416256 1.275024 -0.255777\n H 4.845741 2.544117 -2.416965\n H 6.202098 -0.152446 -2.960707\n H 6.503315 1.458568 -3.819570"
  },
  {
    "path": "test/qm7/6886.xyz",
    "content": "13\ncharge = 0\n O 1.247955 0.176805 -0.513858\n N 2.606242 0.051749 -0.232494\n C 2.894947 -0.869426 0.765624\n N 2.136949 -1.777027 1.209982\n C 4.329587 -0.783919 1.245131\n C 4.825543 0.570394 1.426312\n C 5.219459 1.695997 1.565241\n H 1.169350 -0.101845 -1.431967\n H 3.002301 0.969681 -0.061513\n H 1.216986 -1.705031 0.776468\n H 4.965396 -1.306760 0.521857\n H 4.379328 -1.341841 2.181517\n H 5.579338 2.688532 1.701901"
  },
  {
    "path": "test/qm7/6887.xyz",
    "content": "14\ncharge = 0\n O 4.741382 -1.708690 0.678249\n N 4.972875 -0.336461 0.774616\n C 4.213491 0.294504 -0.016204\n O 4.213902 1.626723 -0.116420\n C 5.122004 2.315566 0.705493\n C 6.472835 2.622330 0.162607\n C 5.428370 3.702349 0.282976\n H 5.377233 -2.070696 1.299796\n H 3.489995 -0.181166 -0.674372\n H 5.019886 2.073708 1.757125\n H 6.691512 2.258673 -0.833236\n H 7.310959 2.617181 0.847698\n H 4.965075 4.043773 -0.634105\n H 5.536570 4.457517 1.050886"
  },
  {
    "path": "test/qm7/6888.xyz",
    "content": "14\ncharge = 0\n O 3.443936 -0.613617 -1.382043\n N 2.756767 0.484636 -0.900321\n C 1.515643 0.635687 -1.384394\n O 1.075392 -0.092143 -2.259811\n C 3.304030 1.058216 0.268993\n C 4.565299 1.853267 0.141518\n C 3.269445 2.549930 0.401412\n H 2.788112 -0.975281 -2.014661\n H 0.968409 1.473221 -0.931124\n H 3.179238 0.463254 1.169744\n H 4.988749 1.934160 -0.850712\n H 5.284702 1.770858 0.945353\n H 2.835465 3.117468 -0.410948\n H 3.077203 2.949344 1.388513"
  },
  {
    "path": "test/qm7/6889.xyz",
    "content": "14\ncharge = 0\n O 2.164764 3.333218 0.715877\n N 3.368459 2.657833 0.687332\n C 3.756012 2.206177 -0.529900\n O 3.147150 2.568789 -1.528306\n C 4.941814 1.326124 -0.543244\n C 4.976247 0.237369 -1.585594\n C 5.856060 1.422729 -1.736196\n H 1.943890 3.351830 -0.238670\n H 3.507865 2.104112 1.517396\n H 5.396485 1.119044 0.418816\n H 4.110953 0.175021 -2.232886\n H 5.416250 -0.707387 -1.293490\n H 5.579061 2.155978 -2.482516\n H 6.916683 1.313843 -1.550510"
  },
  {
    "path": "test/qm7/6890.xyz",
    "content": "14\ncharge = 0\n O 4.912994 -0.676850 1.274018\n N 5.072014 -0.237351 -0.039402\n C 6.300223 -0.169955 -0.338453\n O 6.728839 0.223480 -1.536409\n C 5.728611 0.570353 -2.480265\n C 6.355582 0.987453 -3.761993\n C 7.653556 1.038405 -4.016150\n H 3.958518 -0.685575 1.377285\n H 7.107960 -0.422924 0.344600\n H 5.105041 1.374948 -2.070715\n H 5.059937 -0.286030 -2.633333\n H 5.638906 1.267134 -4.530623\n H 8.387780 0.765241 -3.268205\n H 8.018427 1.356653 -4.985065"
  },
  {
    "path": "test/qm7/6891.xyz",
    "content": "12\ncharge = 0\n O 0.630253 -1.261994 -1.951549\n N 1.999180 -1.506042 -2.021664\n C 2.633625 -0.721000 -1.258525\n O 3.962090 -0.751822 -1.144525\n C 4.618122 -1.733117 -1.944125\n C 6.047415 -1.649647 -1.718588\n C 7.234584 -1.609852 -1.557699\n H 0.269731 -1.908744 -2.562933\n H 2.168849 0.038902 -0.634990\n H 4.379843 -1.564083 -2.999661\n H 4.240409 -2.728096 -1.685564\n H 8.288089 -1.569896 -1.410465"
  },
  {
    "path": "test/qm7/6893.xyz",
    "content": "12\ncharge = 0\n O 3.044127 0.286052 -1.521999\n N 2.452797 0.201191 -0.276963\n C 3.224153 0.196036 0.846902\n O 2.797274 -0.204666 1.903269\n C 4.622483 0.779646 0.679702\n C 4.634308 2.100598 0.077011\n C 4.622765 3.194350 -0.418450\n H 3.043438 1.228831 -1.735614\n H 1.618412 -0.367517 -0.270658\n H 5.210592 0.091928 0.062295\n H 5.063670 0.805754 1.676878\n H 4.631581 4.172497 -0.838681"
  },
  {
    "path": "test/qm7/6894.xyz",
    "content": "13\ncharge = 0\n C 1.510005 -0.809787 0.454838\n C 2.433603 0.365115 -0.029523\n C 3.113862 0.278206 1.323463\n C 4.038763 0.677165 2.234564\n S 3.857831 -0.288162 3.649334\n C 2.551969 -1.214228 3.014280\n C 2.286943 -0.773739 1.757121\n H 1.606262 -1.731185 -0.122877\n H 0.451739 -0.553063 0.533321\n H 1.909591 1.301442 -0.231254\n H 3.064144 0.123320 -0.887397\n H 4.800513 1.441750 2.202168\n H 2.103085 -1.989733 3.616773"
  },
  {
    "path": "test/qm7/6895.xyz",
    "content": "12\ncharge = 0\n C 1.347029 -0.620503 -0.300415\n C 2.548470 0.368832 -0.057703\n C 3.255335 -0.384271 -1.165758\n N 4.343249 -0.484414 -1.879129\n S 4.075350 -1.750051 -2.911628\n C 2.487599 -2.146614 -2.379385\n C 2.191335 -1.265970 -1.385761\n H 0.429989 -0.141397 -0.647552\n H 1.111500 -1.262918 0.549779\n H 3.012180 0.294180 0.927525\n H 2.329934 1.416794 -0.270494\n H 1.933051 -2.959877 -2.825369"
  },
  {
    "path": "test/qm7/6896.xyz",
    "content": "11\ncharge = 0\n C 1.245554 -0.675201 -0.078525\n C 2.628678 0.091107 -0.074193\n C 3.271420 -1.261695 -0.317485\n N 4.336641 -1.996916 -0.504389\n S 3.727575 -3.520289 -0.676660\n N 2.112240 -3.229337 -0.511293\n C 2.052843 -1.936843 -0.321271\n H 0.570320 -0.391433 -0.887256\n H 0.704359 -0.643383 0.868365\n H 2.884136 0.564200 0.875246\n H 2.750025 0.816291 -0.880349"
  },
  {
    "path": "test/qm7/6897.xyz",
    "content": "12\ncharge = 0\n C 2.273054 -0.095573 1.017842\n N 1.728400 0.242717 -0.342395\n C 2.528569 1.419565 -0.330644\n C 2.932143 2.561252 -0.943433\n S 3.907766 3.435092 0.190366\n C 3.753895 2.258671 1.444914\n C 2.991901 1.240711 0.982652\n H 2.932714 -0.966852 1.028348\n H 1.486378 -0.215432 1.764698\n H 1.898599 -0.432021 -1.077317\n H 2.751516 2.963093 -1.927807\n H 4.248875 2.419568 2.390666"
  },
  {
    "path": "test/qm7/6898.xyz",
    "content": "11\ncharge = 0\n C 1.296123 -0.632792 0.232613\n N 2.177307 0.588340 0.119442\n C 3.035998 0.031134 1.110972\n C 4.108769 0.062115 1.943606\n S 3.929930 -1.329066 2.962561\n N 2.515175 -1.904814 2.308830\n C 2.218507 -1.073829 1.356673\n H 1.308700 -1.276908 -0.649484\n H 0.269756 -0.383508 0.504525\n H 2.577427 0.764823 -0.793554\n H 4.946709 0.734706 2.046615"
  },
  {
    "path": "test/qm7/6899.xyz",
    "content": "11\ncharge = 0\n C 1.549625 -0.628808 0.239544\n N 2.468181 0.560283 0.174959\n C 3.368188 -0.134734 1.004317\n N 4.533447 -0.043459 1.568685\n S 4.646349 -1.417960 2.507717\n C 3.105742 -2.097236 2.099856\n C 2.530597 -1.236536 1.230497\n H 1.465670 -1.175639 -0.702170\n H 0.559660 -0.372007 0.618040\n H 2.769974 0.906131 -0.725934\n H 2.787956 -3.043624 2.513189"
  },
  {
    "path": "test/qm7/6900.xyz",
    "content": "11\ncharge = 0\n C 1.673372 -0.121339 -0.757034\n O 1.460969 0.498516 0.564980\n C 2.307702 1.515100 0.170690\n C 2.898540 2.678425 0.530208\n S 3.855663 3.173690 -0.829599\n C 3.430785 1.817992 -1.813939\n C 2.587986 1.030334 -1.108006\n H 0.731319 -0.186388 -1.303033\n H 2.136703 -1.102744 -0.647583\n H 2.865555 3.271173 1.429616\n H 3.840116 1.733951 -2.809109"
  },
  {
    "path": "test/qm7/6901.xyz",
    "content": "10\ncharge = 0\n C 1.307707 -0.585325 -0.099101\n O 2.430439 0.376157 0.013484\n C 3.307270 -0.686280 -0.093630\n C 4.575919 -1.159303 -0.134204\n S 4.380209 -2.876231 -0.320149\n N 2.716841 -2.919797 -0.338760\n C 2.348612 -1.682393 -0.208594\n H 0.713768 -0.376436 -0.989099\n H 0.699089 -0.569418 0.805237\n H 5.548137 -0.695575 -0.076395"
  },
  {
    "path": "test/qm7/6902.xyz",
    "content": "10\ncharge = 0\n C 1.619390 -0.559901 0.597502\n O 2.144094 0.548946 -0.235027\n C 3.018725 0.823149 0.782767\n N 3.963016 1.659172 1.056444\n S 4.463590 1.199253 2.581567\n C 3.362468 -0.123756 2.794513\n C 2.621022 -0.182092 1.665614\n H 1.774331 -1.513909 0.093743\n H 0.567609 -0.391377 0.828303\n H 3.367746 -0.711375 3.701175"
  },
  {
    "path": "test/qm7/6903.xyz",
    "content": "15\ncharge = 0\n C 0.720707 0.107804 -0.024218\n C 2.206046 0.001115 -0.017670\n C 3.128808 1.003163 -0.015377\n C 4.469776 0.536913 -0.008858\n C 4.571826 -0.821459 -0.006165\n C 5.802954 -1.659276 0.000495\n S 3.000782 -1.526529 -0.011709\n H 0.428727 1.159275 -0.027211\n H 0.273660 -0.362075 0.856147\n H 0.281222 -0.364992 -0.906826\n H 2.852813 2.050715 -0.018301\n H 5.336131 1.187275 -0.006227\n H 6.684278 -1.015758 0.003220\n H 5.861973 -2.305388 -0.879696\n H 5.854406 -2.302492 0.883277"
  },
  {
    "path": "test/qm7/6904.xyz",
    "content": "14\ncharge = 0\n C 0.912376 0.081052 0.057584\n C 2.397607 -0.004772 0.063677\n C 3.318076 0.992818 0.065822\n C 4.670106 0.551372 0.071889\n C 4.773078 -0.810975 0.074387\n N 5.898654 -1.587194 0.079925\n S 3.205319 -1.540955 0.069269\n H 0.612576 1.130718 0.054863\n H 0.465645 -0.390086 0.938501\n H 0.472732 -0.392637 -0.825528\n H 3.034770 2.038865 0.063082\n H 5.527392 1.212117 0.074277\n H 6.802351 -1.157094 0.083937\n H 5.847219 -2.585719 0.082335"
  },
  {
    "path": "test/qm7/6905.xyz",
    "content": "13\ncharge = 0\n C 0.971341 0.057478 0.024116\n C 2.457980 -0.015784 0.030194\n C 3.359817 1.000432 0.032209\n C 4.718339 0.574836 0.038289\n C 4.820517 -0.781053 0.040813\n O 5.910787 -1.576455 0.046394\n S 3.275626 -1.541809 0.035851\n H 0.661117 1.103930 0.021356\n H 0.531790 -0.419121 0.905038\n H 0.538877 -0.421673 -0.858927\n H 3.061294 2.041780 0.029391\n H 5.570974 1.242591 0.040640\n H 6.696053 -1.020962 0.048847"
  },
  {
    "path": "test/qm7/6906.xyz",
    "content": "14\ncharge = 0\n C 0.816852 0.058847 -0.050711\n C 2.305428 0.017424 -0.044086\n C 3.191674 1.059517 -0.039815\n C 4.535408 0.605108 -0.033970\n C 5.738585 1.490573 -0.028337\n N 4.687931 -0.701303 -0.033679\n S 3.217588 -1.423005 -0.040454\n H 0.469084 1.092522 -0.051975\n H 0.398714 -0.437589 0.828302\n H 0.406567 -0.437104 -0.933689\n H 2.899045 2.101744 -0.040803\n H 5.452325 2.542619 -0.029364\n H 6.359807 1.298544 -0.905638\n H 6.351884 1.298112 0.854429"
  },
  {
    "path": "test/qm7/6907.xyz",
    "content": "14\ncharge = 0\n C 0.830092 0.031413 -0.025484\n C 2.316421 -0.068641 -0.019203\n C 3.220062 0.951306 -0.015259\n C 4.579225 0.515564 -0.009540\n N 5.633544 1.393471 -0.005099\n C 4.670189 -0.850455 -0.009297\n S 3.118360 -1.582206 -0.015987\n H 0.529085 1.080219 -0.026744\n H 0.388068 -0.444058 0.854074\n H 0.395521 -0.444035 -0.908760\n H 2.927531 1.995269 -0.016405\n H 5.474387 2.380262 -0.004652\n H 6.578515 1.066626 -0.000245\n H 5.561570 -1.458536 -0.005600"
  },
  {
    "path": "test/qm7/6908.xyz",
    "content": "13\ncharge = 0\n C 0.973560 0.116131 -0.066918\n C 2.461906 0.077159 -0.060991\n C 3.335469 1.123218 -0.057202\n C 4.685965 0.659084 -0.051944\n N 5.768188 1.484664 -0.047473\n N 4.847057 -0.644564 -0.051651\n S 3.369443 -1.370139 -0.057782\n H 0.621286 1.148346 -0.068217\n H 0.558934 -0.382823 0.812354\n H 0.565949 -0.382649 -0.949560\n H 3.039033 2.164394 -0.058107\n H 5.662847 2.478612 -0.046909\n H 6.687172 1.085655 -0.043399"
  },
  {
    "path": "test/qm7/6909.xyz",
    "content": "13\ncharge = 0\n C 0.906263 -0.041925 0.044919\n C 2.393365 -0.031391 0.049581\n C 3.211719 1.050320 0.053447\n C 4.619331 0.732386 0.057409\n N 5.687246 1.424178 0.061579\n S 4.744709 -1.048267 0.055640\n N 3.055072 -1.212503 0.050324\n H 0.519116 0.975487 0.044571\n H 0.517480 -0.558337 0.927032\n H 0.522998 -0.556838 -0.840479\n H 2.858360 2.071331 0.053605\n H 5.468379 2.417166 0.062153\n H 2.618553 -2.115388 0.047390"
  },
  {
    "path": "test/qm7/6910.xyz",
    "content": "13\ncharge = 0\n C 0.980295 0.150043 -0.039505\n C 2.467896 0.073846 -0.033895\n C 3.360475 1.105822 -0.030654\n C 4.714204 0.670842 -0.025498\n O 5.792156 1.494971 -0.021538\n C 4.834580 -0.685901 -0.024884\n S 3.293064 -1.428404 -0.030613\n H 0.662487 1.193772 -0.040879\n H 0.546506 -0.331903 0.840500\n H 0.553139 -0.332204 -0.922584\n H 3.059762 2.147857 -0.031913\n H 5.490258 2.406264 -0.022731\n H 5.741969 -1.268005 -0.021395"
  },
  {
    "path": "test/qm7/6911.xyz",
    "content": "12\ncharge = 0\n C 0.978666 0.125023 -0.003561\n C 2.465685 0.093916 0.001571\n C 3.330156 1.125106 0.003594\n C 4.735551 0.736816 0.008799\n O 5.732265 1.428238 0.011550\n N 4.767419 -0.650352 0.010089\n S 3.281370 -1.428782 0.005708\n H 0.628942 1.157263 -0.005591\n H 0.569340 -0.375038 0.877648\n H 0.575407 -0.376451 -0.886762\n H 3.038814 2.165688 0.001641\n H 5.634386 -1.161328 0.013523"
  },
  {
    "path": "test/qm7/6912.xyz",
    "content": "12\ncharge = 0\n C 0.974649 -0.001544 -0.100264\n C 2.464736 0.058403 -0.096274\n N 3.059328 1.231603 -0.094308\n S 4.692572 1.020900 -0.090023\n C 4.619785 -0.695656 -0.090780\n O 5.675321 -1.523439 -0.088242\n C 3.310575 -1.079422 -0.094394\n H 0.563598 1.006942 -0.101003\n H 0.604421 -0.534073 0.779756\n H 0.609117 -0.533447 -0.982623\n H 6.498501 -1.026649 -0.085850\n H 2.981997 -2.109116 -0.095604"
  },
  {
    "path": "test/qm7/6913.xyz",
    "content": "12\ncharge = 0\n C 0.947871 -0.088146 0.019078\n C 2.435069 -0.072611 0.023216\n C 3.244529 1.021975 0.026102\n C 4.649307 0.735024 0.029811\n O 5.619777 1.444685 0.032950\n S 4.779272 -1.096952 0.029169\n N 3.098546 -1.246636 0.024415\n H 0.557344 0.927723 0.018492\n H 0.561598 -0.605268 0.901671\n H 0.566503 -0.604403 -0.866150\n H 2.889914 2.041580 0.025723\n H 2.653149 -2.146459 0.022632"
  },
  {
    "path": "test/qm7/6914.xyz",
    "content": "15\ncharge = 0\n C 0.820356 0.077963 0.061890\n C 2.324881 0.048943 0.044781\n C 3.106835 1.072005 0.900248\n C 4.201975 0.119716 1.420991\n S 3.150215 -1.270527 0.975573\n O 2.343374 -1.659847 2.101454\n O 3.788097 -2.269998 0.167870\n H 0.458189 1.019577 -0.359038\n H 0.447040 -0.013740 1.083406\n H 0.400999 -0.737371 -0.530229\n H 2.727907 0.001650 -0.970326\n H 2.485615 1.439656 1.717510\n H 3.487995 1.920590 0.333466\n H 4.448958 0.167425 2.479346\n H 5.102973 0.107649 0.808069"
  },
  {
    "path": "test/qm7/6915.xyz",
    "content": "15\ncharge = 0\n C 0.770305 0.044580 -0.030107\n C 2.261356 0.054961 -0.034488\n C 3.125437 1.118618 -0.032299\n C 2.736159 2.561909 -0.024730\n C 4.488262 0.699256 -0.038187\n C 4.638480 -0.650587 -0.044663\n S 3.123341 -1.434865 -0.043667\n H 0.377820 1.061468 -0.024793\n H 0.371842 -0.467114 0.850239\n H 0.366623 -0.459907 -0.912230\n H 1.655088 2.698949 -0.020593\n H 3.131316 3.079179 -0.903773\n H 3.137069 3.071487 0.856195\n H 5.322948 1.389782 -0.037570\n H 5.553444 -1.222926 -0.049922"
  },
  {
    "path": "test/qm7/6916.xyz",
    "content": "14\ncharge = 0\n C 1.005853 0.007630 0.064677\n C 2.499089 0.077059 0.064719\n C 3.234523 1.235839 0.061816\n N 2.785624 2.529669 0.058471\n S 4.930694 0.911042 0.062951\n C 4.670039 -0.788422 0.067371\n C 3.343829 -1.070034 0.067857\n H 0.542097 0.996442 0.062844\n H 0.628258 -0.518340 0.946829\n H 0.628390 -0.521625 -0.815570\n H 1.804201 2.722996 0.056001\n H 3.420187 3.302216 0.055420\n H 5.510283 -1.463797 0.069359\n H 2.958224 -2.082774 0.070465"
  },
  {
    "path": "test/qm7/6917.xyz",
    "content": "13\ncharge = 0\n C 0.972154 -0.005581 -0.093441\n C 2.464760 0.059269 -0.093222\n C 3.203632 1.208518 -0.096009\n O 2.797248 2.496867 -0.099434\n S 4.897887 0.913230 -0.094814\n C 4.640486 -0.782568 -0.090489\n C 3.317482 -1.083651 -0.090069\n H 0.505884 0.984176 -0.095281\n H 0.594637 -0.529155 0.789317\n H 0.594974 -0.532355 -0.974443\n H 1.835082 2.514187 -0.100305\n H 5.483495 -1.455261 -0.088492\n H 2.942679 -2.099986 -0.087527"
  },
  {
    "path": "test/qm7/6918.xyz",
    "content": "15\ncharge = 0\n C 0.905532 -0.038973 0.119875\n C 2.356282 0.208217 -0.154556\n C 3.122709 -0.542389 -1.183668\n N 2.723154 0.813578 -1.431042\n C 3.642887 1.842370 -1.520071\n N 3.141482 3.019793 -1.095944\n S 5.176431 1.676594 -2.104092\n H 0.789793 -0.821672 0.873872\n H 0.391408 -0.355050 -0.789369\n H 0.413715 0.861693 0.496881\n H 2.947326 0.552315 0.692109\n H 2.612468 -1.287454 -1.785477\n H 4.182758 -0.708885 -1.020693\n H 2.149126 3.118263 -0.962198\n H 3.696118 3.842999 -1.247527"
  },
  {
    "path": "test/qm7/6919.xyz",
    "content": "14\ncharge = 0\n C 0.747612 0.079321 0.018943\n C 2.224932 -0.090906 0.025286\n C 3.192165 0.864839 0.027458\n N 4.487520 0.432882 0.033520\n C 4.551294 -0.860684 0.036172\n C 5.818273 -1.640059 0.042749\n S 2.997525 -1.629178 0.031339\n H 0.503232 1.142969 0.015980\n H 0.281706 -0.370320 0.899707\n H 0.288901 -0.373580 -0.863926\n H 2.988894 1.928928 0.024653\n H 6.652744 -0.939598 0.044931\n H 5.899165 -2.281769 -0.838063\n H 5.891927 -2.278654 0.926453"
  },
  {
    "path": "test/qm7/6920.xyz",
    "content": "13\ncharge = 0\n C 0.804096 0.184899 -0.077627\n C 2.282158 0.033561 -0.073618\n C 3.245703 0.984580 -0.074198\n N 4.551275 0.570407 -0.069803\n C 4.610642 -0.723389 -0.065751\n N 5.769332 -1.426043 -0.060914\n S 3.061698 -1.520879 -0.067021\n H 0.551665 1.246983 -0.081397\n H 0.340399 -0.265413 0.804908\n H 0.344649 -0.270666 -0.959690\n H 3.034356 2.047336 -0.077922\n H 6.631612 -0.913786 -0.059939\n H 5.784915 -2.425891 -0.057238"
  },
  {
    "path": "test/qm7/6921.xyz",
    "content": "12\ncharge = 0\n C 0.905345 0.032411 0.077442\n C 2.387501 -0.052264 0.082527\n C 3.274152 0.951779 0.084505\n N 4.594084 0.548478 0.089359\n C 4.828351 -0.801044 0.091512\n O 5.899053 -1.350570 0.095652\n S 3.222948 -1.587706 0.086868\n H 0.591759 1.078099 0.075353\n H 0.472289 -0.449737 0.958228\n H 0.478240 -0.451477 -0.805293\n H 3.043230 2.007453 0.082663\n H 5.377738 1.180190 0.091363"
  },
  {
    "path": "test/qm7/6922.xyz",
    "content": "13\ncharge = 0\n C 1.063557 -0.094498 0.168080\n C 2.352321 -0.007714 -0.146645\n C 3.201619 1.242603 -0.231520\n N 4.486110 0.701522 -0.609701\n C 4.485115 -0.639326 -0.747081\n S 5.746419 -1.611354 -1.163837\n N 3.210532 -1.045041 -0.468739\n H 0.497341 0.796207 0.401766\n H 0.548316 -1.045550 0.199774\n H 3.241987 1.762649 0.731067\n H 2.811872 1.938537 -0.981471\n H 5.321910 1.233033 -0.765080\n H 2.962600 -2.017478 -0.506422"
  },
  {
    "path": "test/qm7/6923.xyz",
    "content": "15\ncharge = 0\n C 1.028512 0.078077 0.046706\n C 2.539711 0.054298 0.020508\n C 3.205869 1.236654 0.733535\n N 4.432966 0.631842 1.204605\n C 4.302466 -0.713741 1.339917\n S 5.376510 -1.738095 2.060073\n N 3.116755 -1.051157 0.767985\n H 0.652307 0.957642 -0.481302\n H 0.662045 0.102991 1.075007\n H 0.613087 -0.804283 -0.445123\n H 2.888842 0.023174 -1.022258\n H 2.576912 1.583344 1.565320\n H 3.392934 2.075022 0.060887\n H 5.090955 1.107417 1.796899\n H 2.973918 -2.012786 0.510651"
  },
  {
    "path": "test/qm7/6924.xyz",
    "content": "13\ncharge = 0\n C 0.925229 0.188078 -0.004637\n C 2.405716 0.088684 0.001454\n C 3.306656 1.076834 0.003858\n N 4.621815 0.651290 0.009693\n C 4.822354 -0.712730 0.012188\n N 5.892442 -1.395193 0.017347\n S 3.220273 -1.463740 0.006655\n H 0.621410 1.236512 -0.007145\n H 0.485974 -0.289965 0.875740\n H 0.493086 -0.292121 -0.887358\n H 3.093941 2.136659 0.001688\n H 5.401836 1.284778 0.012056\n H 6.722049 -0.807785 0.019969"
  },
  {
    "path": "test/qm7/6925.xyz",
    "content": "12\ncharge = 0\n C 0.852637 0.006100 0.045153\n C 2.334793 -0.078573 0.050238\n C 3.221444 0.925471 0.052216\n N 4.541376 0.522171 0.057069\n C 4.775644 -0.827351 0.059223\n O 5.846347 -1.376876 0.063364\n S 3.170242 -1.614014 0.054582\n H 0.539051 1.051788 0.043062\n H 0.419582 -0.476046 0.925940\n H 0.425533 -0.477789 -0.837581\n H 2.990521 1.981145 0.050372\n H 5.325030 1.153884 0.059071"
  },
  {
    "path": "test/qm7/6926.xyz",
    "content": "13\ncharge = 0\n C 0.967694 -0.009414 -0.095459\n C 2.454902 -0.018702 -0.091108\n C 3.275354 1.054755 -0.087257\n N 4.604845 0.783878 -0.083734\n S 4.925461 -0.875841 -0.085008\n C 3.180393 -1.273788 -0.090666\n N 2.655035 -2.433805 -0.093770\n H 0.579622 1.010544 -0.095247\n H 0.574646 -0.535504 0.778430\n H 0.579787 -0.533185 -0.973029\n H 2.965767 2.092188 -0.086762\n H 5.340079 1.464077 -0.080590\n H 3.331907 -3.190313 -0.092798"
  },
  {
    "path": "test/qm7/6927.xyz",
    "content": "12\ncharge = 0\n C 0.959962 0.119490 0.056594\n C 2.448983 0.080552 0.061267\n C 3.295027 1.141271 0.063711\n N 4.611524 0.848526 0.067936\n S 4.926879 -0.805252 0.069267\n C 3.144327 -1.184606 0.063686\n O 2.717115 -2.311340 0.062598\n H 0.593013 1.147097 0.055232\n H 0.553224 -0.391799 0.932743\n H 0.558726 -0.392161 -0.821876\n H 3.003333 2.184134 0.062589\n H 5.350287 1.526317 0.070154"
  },
  {
    "path": "test/qm7/6928.xyz",
    "content": "14\ncharge = 0\n C 0.812158 0.026142 0.053452\n C 2.316534 0.016113 0.037937\n C 3.080027 1.019385 0.922166\n N 4.087009 0.052402 1.402576\n S 3.146523 -1.272122 0.994720\n O 2.334140 -1.708345 2.096949\n O 3.868202 -2.247137 0.242466\n H 0.440891 0.964393 -0.366581\n H 0.434021 -0.075175 1.071843\n H 0.407367 -0.790968 -0.545900\n H 2.729435 -0.015637 -0.971740\n H 2.437735 1.410494 1.716142\n H 3.539306 1.842118 0.373471\n H 4.387364 0.110527 2.368099"
  },
  {
    "path": "test/qm7/6929.xyz",
    "content": "14\ncharge = 0\n C 0.967929 -0.023075 -0.040260\n C 2.456872 0.022934 -0.045190\n C 3.298937 1.108584 -0.042580\n C 2.906155 2.549547 -0.033924\n C 4.647820 0.664137 -0.049529\n N 4.861486 -0.627355 -0.056725\n S 3.413027 -1.392968 -0.055699\n H 0.548565 0.983252 -0.034342\n H 0.587307 -0.547363 0.839819\n H 0.581229 -0.539524 -0.922317\n H 1.823617 2.677218 -0.028971\n H 3.295225 3.069857 -0.913343\n H 3.302246 3.061170 0.847450\n H 5.505873 1.330286 -0.049098"
  },
  {
    "path": "test/qm7/6930.xyz",
    "content": "12\ncharge = 0\n C 0.996197 -0.048938 0.085673\n C 2.487928 0.010672 0.086411\n C 3.251225 1.151293 0.088434\n O 2.873774 2.439152 0.090179\n S 4.912638 0.739256 0.088548\n N 4.649229 -0.884154 0.086027\n C 3.358703 -1.106634 0.085134\n H 0.540006 0.945752 0.086942\n H 0.614286 -0.570583 0.967023\n H 0.615056 -0.567979 -0.797545\n H 1.911493 2.485214 0.089828\n H 3.016085 -2.137650 0.083457"
  },
  {
    "path": "test/qm7/6931.xyz",
    "content": "13\ncharge = 0\n C 0.895243 0.121710 0.043478\n C 2.400079 0.112819 -0.003651\n C 3.176623 1.112360 0.861097\n O 4.032729 0.155258 1.539903\n S 3.251616 -1.141397 0.971100\n O 2.421652 -1.702831 1.985739\n O 4.146792 -1.972710 0.240682\n H 0.515260 1.043668 -0.403573\n H 0.536979 0.057449 1.071741\n H 0.481072 -0.717281 -0.517444\n H 2.791529 0.062202 -1.020521\n H 2.548867 1.629742 1.588695\n H 3.794648 1.818620 0.308663"
  },
  {
    "path": "test/qm7/6932.xyz",
    "content": "15\ncharge = 0\n C 1.017505 -0.002707 -0.094653\n C 2.509931 0.043993 -0.089132\n C 3.247885 1.191836 -0.083250\n S 4.924939 0.881576 -0.078055\n C 4.665388 -0.804069 -0.083715\n C 3.338510 -1.122681 -0.089412\n C 2.802750 -2.516408 -0.095262\n H 0.591163 1.001048 -0.093419\n H 0.631926 -0.532604 0.781769\n H 0.638280 -0.527745 -0.976754\n H 2.881777 2.207995 -0.081728\n H 5.504211 -1.484504 -0.082586\n H 3.610017 -3.249627 -0.094361\n H 2.181961 -2.701236 -0.977327\n H 2.175535 -2.706147 0.781195"
  },
  {
    "path": "test/qm7/6933.xyz",
    "content": "14\ncharge = 0\n C 0.973913 -0.115751 -0.012454\n C 2.464224 -0.054632 -0.007334\n C 3.207123 1.088776 -0.002431\n S 4.880431 0.783086 0.002562\n C 4.629988 -0.909498 -0.001845\n C 3.295853 -1.221964 -0.006975\n N 2.765398 -2.487147 -0.011283\n H 0.539525 0.884329 -0.011892\n H 0.589233 -0.642881 0.867950\n H 0.595142 -0.639299 -0.897549\n H 2.837071 2.103365 -0.001545\n H 5.469071 -1.588181 -0.000437\n H 3.354107 -3.295381 -0.011722\n H 1.775132 -2.624534 -0.015864"
  },
  {
    "path": "test/qm7/6934.xyz",
    "content": "13\ncharge = 0\n C 0.892958 -0.053609 -0.056784\n C 2.382174 0.008766 -0.052421\n C 3.140534 1.141734 -0.049016\n S 4.814772 0.817254 -0.044526\n C 4.547469 -0.871659 -0.047120\n C 3.211680 -1.150537 -0.051277\n O 2.631017 -2.377237 -0.054272\n H 0.459560 0.946986 -0.057008\n H 0.519478 -0.590491 0.819456\n H 0.524547 -0.588690 -0.936264\n H 2.787456 2.162264 -0.048939\n H 5.375272 -1.564775 -0.045475\n H 3.312872 -3.053805 -0.053062"
  },
  {
    "path": "test/qm7/6935.xyz",
    "content": "15\ncharge = 0\n C 0.960732 0.142744 0.021952\n C 2.447378 0.047186 0.028725\n C 3.359820 1.062187 0.033176\n C 4.715408 0.631419 0.039265\n C 5.890277 1.559652 0.044906\n C 4.798590 -0.731192 0.039267\n S 3.256638 -1.465616 0.032012\n H 0.659397 1.191415 0.020837\n H 0.517841 -0.332481 0.901315\n H 0.525902 -0.332039 -0.861663\n H 3.068800 2.106560 0.032129\n H 5.563340 2.600524 0.043591\n H 6.523615 1.410375 -0.833176\n H 6.515425 1.410032 0.928781\n H 5.689237 -1.342356 0.043172"
  },
  {
    "path": "test/qm7/6936.xyz",
    "content": "14\ncharge = 0\n C 0.890166 0.144947 -0.075147\n C 2.373952 0.031259 -0.072330\n N 3.182007 1.047064 -0.066523\n C 4.496008 0.660207 -0.065153\n C 5.567994 1.700689 -0.058659\n C 4.686952 -0.689218 -0.070070\n S 3.181901 -1.493672 -0.076554\n H 0.624438 1.201370 -0.071763\n H 0.450094 -0.331113 0.804370\n H 0.453941 -0.324504 -0.960115\n H 5.111868 2.689839 -0.056004\n H 6.209807 1.619912 -0.939159\n H 6.205587 1.613247 0.824268\n H 5.617975 -1.235117 -0.070180"
  },
  {
    "path": "test/qm7/6937.xyz",
    "content": "14\ncharge = 0\n C 1.010776 0.083403 -0.037545\n C 2.502931 0.140733 -0.031918\n C 3.225809 1.291830 -0.030839\n S 4.920801 0.979242 -0.023924\n C 4.666484 -0.728159 -0.022397\n N 5.727157 -1.588940 -0.017354\n C 3.330373 -1.020219 -0.027060\n H 0.576596 1.084014 -0.040533\n H 0.633285 -0.446339 0.842079\n H 0.640017 -0.448674 -0.918622\n H 2.868274 2.309756 -0.033697\n H 6.670602 -1.257402 -0.012262\n H 5.569951 -2.577322 -0.014757\n H 2.946165 -2.033115 -0.027062"
  },
  {
    "path": "test/qm7/6938.xyz",
    "content": "13\ncharge = 0\n C 0.976268 -0.071445 -0.083619\n C 2.457358 0.074650 -0.079028\n C 3.136711 1.248322 -0.080300\n S 4.836630 0.946704 -0.073558\n C 4.494559 -0.757942 -0.069577\n N 5.484757 -1.681583 -0.063448\n N 3.233164 -1.059049 -0.072938\n H 0.482311 0.900415 -0.088169\n H 0.645345 -0.628861 0.796576\n H 0.651312 -0.634059 -0.962731\n H 2.750460 2.254953 -0.084673\n H 6.451048 -1.423763 -0.060366\n H 5.227297 -2.650843 -0.060960"
  },
  {
    "path": "test/qm7/6939.xyz",
    "content": "13\ncharge = 0\n C 0.910318 -0.062290 0.053488\n C 2.385227 0.106696 0.058914\n C 3.084568 1.250683 0.059898\n S 4.802874 0.951985 0.066951\n C 4.554009 -0.806224 0.068609\n N 5.392906 -1.758759 0.073253\n N 3.193595 -1.009721 0.063682\n H 0.418728 0.909486 0.050189\n H 0.573165 -0.613972 0.936457\n H 0.579960 -0.616532 -0.830447\n H 2.688866 2.252962 0.056884\n H 6.351537 -1.432367 0.076455\n H 2.847957 -1.954938 0.063766"
  },
  {
    "path": "test/qm7/6940.xyz",
    "content": "13\ncharge = 0\n C 0.898657 0.081491 0.012605\n C 2.390734 0.131544 0.018280\n C 3.119133 1.281210 0.019578\n S 4.810395 0.970119 0.026491\n C 4.539935 -0.733189 0.027682\n O 5.543399 -1.634641 0.032699\n C 3.214390 -1.032516 0.022962\n H 0.469748 1.084319 0.009719\n H 0.519432 -0.446632 0.892100\n H 0.526203 -0.448800 -0.868478\n H 2.762048 2.299609 0.016886\n H 6.395262 -1.190424 0.035600\n H 2.843973 -2.049082 0.022867"
  },
  {
    "path": "test/qm7/6941.xyz",
    "content": "12\ncharge = 0\n C 0.967773 -0.083148 -0.080411\n C 2.446801 0.043256 -0.076351\n C 3.183348 1.164550 -0.075492\n S 4.886925 0.826864 -0.070277\n C 4.591497 -0.931605 -0.069197\n O 5.420624 -1.804149 -0.065874\n N 3.228065 -1.096571 -0.072883\n H 0.507015 0.903817 -0.082789\n H 0.613262 -0.623296 0.802933\n H 0.618278 -0.625213 -0.964578\n H 2.810812 2.176176 -0.077658\n H 2.853500 -2.031670 -0.072913"
  },
  {
    "path": "test/qm7/6942.xyz",
    "content": "12\ncharge = 0\n C 1.027463 0.063065 0.027751\n C 2.506490 0.189486 0.031762\n C 3.243024 1.310788 0.032606\n S 4.946605 0.973122 0.037733\n C 4.651198 -0.785350 0.038832\n O 5.480336 -1.657884 0.042090\n N 3.287768 -0.950333 0.035188\n H 0.566694 1.050025 0.025400\n H 0.672989 -0.477097 0.911102\n H 0.677944 -0.478995 -0.856410\n H 2.870476 2.322410 0.030460\n H 2.913213 -1.885435 0.035155"
  },
  {
    "path": "test/qm7/6943.xyz",
    "content": "14\ncharge = 0\n C 1.006725 -0.046772 0.058397\n C 2.498155 -0.004544 0.061927\n C 3.272314 1.121446 0.067070\n S 4.908882 0.683458 0.069496\n N 4.632857 -0.930660 0.064028\n C 3.338415 -1.159596 0.060382\n C 2.833216 -2.562658 0.055015\n H 0.581942 0.957365 0.060401\n H 0.621598 -0.575548 0.935308\n H 0.625614 -0.570339 -0.823381\n H 2.943828 2.151224 0.069406\n H 3.669824 -3.259374 0.054880\n H 2.215158 -2.754321 -0.827025\n H 2.211061 -2.759579 0.933007"
  },
  {
    "path": "test/qm7/6944.xyz",
    "content": "13\ncharge = 0\n C 0.918863 -0.082225 -0.043898\n C 2.408291 -0.030101 -0.040690\n C 3.191710 1.084992 -0.036372\n S 4.829893 0.646279 -0.034023\n N 4.550278 -0.973052 -0.038505\n C 3.254469 -1.188636 -0.041702\n N 2.766029 -2.459560 -0.045672\n H 0.488219 0.919266 -0.042452\n H 0.534169 -0.607965 0.836876\n H 0.537821 -0.603827 -0.928712\n H 2.866129 2.115752 -0.034568\n H 3.405587 -3.230735 -0.046751\n H 1.782152 -2.637397 -0.048930"
  },
  {
    "path": "test/qm7/6945.xyz",
    "content": "12\ncharge = 0\n C 1.026646 0.090152 -0.013580\n C 2.510217 0.155919 -0.009314\n C 3.285176 1.255417 -0.007745\n S 4.968834 0.924482 -0.003025\n N 4.638159 -0.719420 -0.002882\n C 3.302682 -1.078165 -0.006130\n O 2.909194 -2.227460 -0.006765\n H 0.578934 1.084224 -0.015459\n H 0.668056 -0.458289 0.861375\n H 0.673109 -0.459319 -0.889947\n H 2.965123 2.288193 -0.009299\n H 5.372071 -1.408042 -0.000529"
  },
  {
    "path": "test/qm7/6946.xyz",
    "content": "15\ncharge = 0\n C 0.872073 -0.057411 0.131098\n C 2.384116 -0.075955 0.070977\n C 3.096294 1.099311 0.785323\n S 4.329974 -0.052021 1.398798\n O 4.527155 -0.005359 2.818281\n O 5.459274 -0.094912 0.511318\n C 3.071184 -1.215358 0.863984\n H 0.469118 0.812240 -0.393145\n H 0.523081 -0.017944 1.166668\n H 0.449952 -0.952050 -0.332495\n H 2.721244 -0.114936 -0.966593\n H 2.521874 1.499861 1.622205\n H 3.495887 1.899853 0.165990\n H 2.488783 -1.546472 1.725342\n H 3.453612 -2.064046 0.300357"
  },
  {
    "path": "test/qm7/6947.xyz",
    "content": "14\ncharge = 0\n C 1.005419 -0.007528 0.335223\n C 2.418286 0.142129 -0.183158\n C 3.216283 1.294454 0.464410\n S 4.113725 0.049154 1.386087\n O 3.574435 -0.134847 2.703620\n O 5.530152 0.075803 1.218119\n N 3.354629 -0.923026 0.258678\n H 0.388501 0.832605 0.007608\n H 0.993761 -0.044062 1.427110\n H 0.549584 -0.923586 -0.048665\n H 2.426754 0.205450 -1.273370\n H 2.652000 1.974405 1.098448\n H 3.876653 1.830730 -0.213887\n H 2.961607 -1.791690 0.602077"
  },
  {
    "path": "test/qm7/6948.xyz",
    "content": "13\ncharge = 0\n C 0.978798 -0.079560 0.144203\n C 2.426883 0.160780 -0.173370\n C 3.130633 1.262556 0.630534\n S 4.200553 -0.032191 1.234574\n O 4.001350 -0.349042 2.608336\n O 5.518059 0.025146 0.697760\n O 3.255781 -0.950032 0.306933\n H 0.375710 0.760492 -0.209084\n H 0.833972 -0.190495 1.220629\n H 0.627394 -0.986711 -0.349688\n H 2.599051 0.260141 -1.246464\n H 2.536116 1.710073 1.424327\n H 3.667297 2.012455 0.054911"
  },
  {
    "path": "test/qm7/6949.xyz",
    "content": "13\ncharge = 0\n C 0.905967 0.063016 -0.050175\n C 2.385550 -0.080140 -0.054412\n N 3.229452 0.892463 -0.058424\n C 4.526788 0.460489 -0.061676\n C 4.700947 -0.894415 -0.060156\n N 5.858154 -1.619006 -0.062548\n S 3.149833 -1.654240 -0.054345\n H 0.669315 1.126877 -0.050961\n H 0.455409 -0.394647 0.834747\n H 0.450114 -0.397124 -0.931092\n H 5.333333 1.182051 -0.065187\n H 6.741592 -1.147900 -0.065996\n H 5.853245 -2.618614 -0.060995"
  },
  {
    "path": "test/qm7/6950.xyz",
    "content": "12\ncharge = 0\n C 0.830371 0.124673 -0.057575\n C 2.311926 -0.001275 -0.061859\n N 3.134199 0.994397 -0.065823\n C 4.438776 0.582471 -0.069163\n C 4.618946 -0.764445 -0.067711\n O 5.742754 -1.506153 -0.070007\n S 3.091574 -1.559926 -0.061906\n H 0.580101 1.185295 -0.058248\n H 0.387822 -0.340091 0.827204\n H 0.382520 -0.342456 -0.938433\n H 5.236797 1.314752 -0.072661\n H 6.503703 -0.916850 -0.073229"
  },
  {
    "path": "test/qm7/6951.xyz",
    "content": "13\ncharge = 0\n C 0.944087 0.008936 -0.012597\n C 2.427294 -0.114487 -0.010286\n N 3.232087 0.905756 -0.005048\n C 4.542353 0.511543 -0.004014\n N 5.488340 1.493808 0.001251\n C 4.744201 -0.842547 -0.008550\n S 3.225197 -1.635946 -0.014339\n H 0.683171 1.066528 -0.009538\n H 0.502286 -0.464970 0.867122\n H 0.505513 -0.459088 -0.897063\n H 5.186557 2.448085 0.004838\n H 6.465058 1.282749 0.003032\n H 5.671876 -1.391458 -0.008817"
  },
  {
    "path": "test/qm7/6952.xyz",
    "content": "12\ncharge = 0\n C 1.040612 0.066641 -0.035866\n C 2.524605 -0.036439 -0.034091\n N 3.322064 0.993077 -0.029604\n C 4.624083 0.603672 -0.028988\n O 5.584048 1.543695 -0.024557\n C 4.855641 -0.737576 -0.033006\n S 3.347448 -1.545374 -0.037818\n H 0.764451 1.120345 -0.033093\n H 0.605650 -0.412664 0.844286\n H 0.608118 -0.407387 -0.920080\n H 5.135025 2.396514 -0.022427\n H 5.798143 -1.258895 -0.033344"
  },
  {
    "path": "test/qm7/6953.xyz",
    "content": "14\ncharge = 0\n C 1.002795 0.135010 0.023000\n C 2.497789 0.037338 0.028390\n N 3.226420 1.018577 0.839495\n C 4.305167 0.165187 1.334357\n S 3.288657 -1.313189 0.997879\n O 2.480067 -1.624459 2.147879\n O 3.915346 -2.365577 0.252158\n H 0.694627 1.104218 -0.377080\n H 0.605498 0.021676 1.033996\n H 0.568707 -0.643311 -0.606237\n H 2.924041 -0.010239 -0.978143\n H 2.638071 1.298722 1.616820\n H 4.591856 0.318032 2.373165\n H 5.175260 0.168015 0.675532"
  },
  {
    "path": "test/qm7/6954.xyz",
    "content": "14\ncharge = 0\n C 0.761744 -0.023101 0.062415\n C 2.250749 0.004083 0.062438\n C 3.110104 1.069454 0.058786\n C 2.741077 2.513302 0.053751\n N 4.443781 0.747397 0.059985\n C 4.615030 -0.533013 0.064475\n S 3.169224 -1.451539 0.067573\n H 0.363003 0.991274 0.059161\n H 0.365712 -0.531631 0.945412\n H 0.365837 -0.537247 -0.817383\n H 1.662375 2.664427 0.052698\n H 3.158970 3.007401 -0.826811\n H 3.158076 3.013340 0.931385\n H 5.584417 -1.014347 0.066216"
  },
  {
    "path": "test/qm7/6955.xyz",
    "content": "13\ncharge = 0\n C 0.946180 -0.146888 -0.042430\n C 2.431833 -0.027342 -0.042374\n C 3.148037 1.143655 -0.044660\n N 2.689872 2.432692 -0.046937\n S 4.835286 0.790319 -0.043342\n C 4.458853 -0.898416 -0.039841\n N 3.198900 -1.161799 -0.039681\n H 0.452620 0.827105 -0.042558\n H 0.599153 -0.693207 0.838651\n H 0.598991 -0.693730 -0.923145\n H 1.706064 2.614750 -0.054902\n H 3.315925 3.211858 -0.054261\n H 5.248085 -1.637286 -0.037818"
  },
  {
    "path": "test/qm7/6956.xyz",
    "content": "12\ncharge = 0\n C 0.963591 -0.082202 -0.093887\n C 2.448463 0.037477 -0.093712\n C 3.164942 1.199945 -0.096683\n O 2.752170 2.483494 -0.100354\n S 4.853532 0.874132 -0.095220\n C 4.482191 -0.808471 -0.090708\n N 3.223585 -1.092650 -0.090352\n H 0.464616 0.890930 -0.095985\n H 0.618240 -0.626073 0.788683\n H 0.618661 -0.629708 -0.974379\n H 1.789617 2.496401 -0.101207\n H 5.273982 -1.545465 -0.088385"
  },
  {
    "path": "test/qm7/6957.xyz",
    "content": "13\ncharge = 0\n C 1.062538 0.305665 0.042906\n C 2.511399 -0.019044 0.036743\n N 3.447244 0.875907 0.032617\n N 4.694252 0.355533 0.027351\n C 4.716375 -0.939175 0.027438\n C 5.966284 -1.740658 0.022213\n S 3.132747 -1.632121 0.034247\n H 0.954445 1.389834 0.043231\n H 0.566990 -0.100209 0.927764\n H 0.559431 -0.100434 -0.837573\n H 6.812946 -1.054905 0.018510\n H 6.025159 -2.381270 -0.860637\n H 6.032691 -2.381034 0.904700"
  },
  {
    "path": "test/qm7/6958.xyz",
    "content": "13\ncharge = 0\n C 1.027264 0.232737 -0.046050\n C 2.514387 0.166377 -0.048257\n C 3.433106 1.188121 -0.049113\n C 3.174521 2.654448 -0.048037\n N 4.727875 0.755939 -0.051166\n N 4.876134 -0.506153 -0.052031\n S 3.389876 -1.284596 -0.050242\n H 0.687520 1.268422 -0.045209\n H 0.608048 -0.257945 0.835481\n H 0.605458 -0.257362 -0.926667\n H 2.108321 2.878162 -0.046255\n H 3.621406 3.121232 -0.928593\n H 3.624176 3.120416 0.831539"
  },
  {
    "path": "test/qm7/6959.xyz",
    "content": "13\ncharge = 0\n C 1.023540 -0.069940 0.058416\n C 2.512659 -0.019486 0.058751\n N 3.144327 1.131139 0.058127\n S 4.758834 0.886555 0.058701\n C 4.665393 -0.811554 0.059826\n C 3.346020 -1.183800 0.059749\n N 2.840029 -2.457302 0.060502\n H 0.619636 0.941069 0.057629\n H 0.643534 -0.593287 0.942449\n H 0.643972 -0.594486 -0.825095\n H 5.539626 -1.445577 0.060477\n H 3.441785 -3.255914 0.061097\n H 1.851854 -2.611116 0.060243"
  },
  {
    "path": "test/qm7/6960.xyz",
    "content": "12\ncharge = 0\n C 0.898667 -0.071999 0.041870\n C 2.385719 -0.021351 0.042334\n N 3.031744 1.120919 0.041921\n S 4.648095 0.861635 0.042601\n C 4.541346 -0.834821 0.043490\n C 3.219622 -1.177442 0.043240\n O 2.662783 -2.412313 0.043730\n H 0.494667 0.938990 0.041171\n H 0.528251 -0.606545 0.920668\n H 0.528832 -0.607529 -0.836573\n H 5.406347 -1.482202 0.044130\n H 3.352727 -3.080561 0.044316"
  },
  {
    "path": "test/qm7/6961.xyz",
    "content": "13\ncharge = 0\n C 1.187574 0.182273 0.033917\n C 2.647293 -0.096831 0.031542\n N 3.572083 0.823430 0.028623\n C 4.804981 0.237496 0.027083\n C 6.037195 1.075818 0.023660\n N 4.878798 -1.071293 0.028630\n S 3.348937 -1.659588 0.032236\n H 1.034251 1.260484 0.032787\n H 0.705356 -0.242976 0.916971\n H 0.702042 -0.245298 -0.846194\n H 5.769118 2.130494 0.023155\n H 6.643795 0.858319 -0.857484\n H 6.647496 0.860072 0.902673"
  },
  {
    "path": "test/qm7/6962.xyz",
    "content": "13\ncharge = 0\n C 1.167613 0.087078 -0.081080\n C 2.656231 0.059580 -0.083863\n N 3.367074 1.166401 -0.091197\n S 4.932713 0.740005 -0.091993\n N 4.751382 -0.872471 -0.082994\n C 3.460364 -1.124784 -0.079102\n C 2.936691 -2.518498 -0.070600\n H 0.811517 1.115766 -0.085857\n H 0.767760 -0.418923 0.802314\n H 0.764298 -0.428291 -0.957457\n H 3.761434 -3.229005 -0.068447\n H 2.312102 -2.708030 -0.948252\n H 2.315620 -2.698617 0.811519"
  },
  {
    "path": "test/qm7/6963.xyz",
    "content": "13\ncharge = 0\n C 0.913753 0.057648 0.111832\n C 2.395841 -0.108791 0.027931\n O 3.122425 0.868842 0.774544\n C 4.127584 0.082741 1.391600\n S 3.190733 -1.430081 1.018507\n O 2.368189 -1.830051 2.123105\n O 3.909559 -2.404514 0.253342\n H 0.632519 1.029073 -0.301398\n H 0.578813 -0.002366 1.147556\n H 0.414943 -0.718656 -0.471727\n H 2.768737 -0.185057 -1.000219\n H 4.244799 0.314732 2.450112\n H 5.081394 0.093481 0.856115"
  },
  {
    "path": "test/qm7/6964.xyz",
    "content": "14\ncharge = 0\n C 0.895024 0.001611 -0.163583\n C 2.383489 -0.049091 -0.154352\n C 3.248624 1.012358 -0.070203\n N 2.848740 2.347828 -0.032672\n C 4.612771 0.610746 -0.103166\n C 4.759884 -0.738414 -0.209078\n S 3.253100 -1.525481 -0.275908\n H 0.513353 0.523284 -1.047794\n H 0.505724 0.521531 0.719676\n H 0.460569 -0.998980 -0.161366\n H 1.910571 2.486037 0.310670\n H 3.495922 2.952795 0.448541\n H 5.444390 1.303086 -0.055824\n H 5.677539 -1.304201 -0.252850"
  },
  {
    "path": "test/qm7/6965.xyz",
    "content": "13\ncharge = 0\n C 0.852689 0.117897 -0.065343\n C 2.341887 0.082033 -0.069820\n C 3.222827 1.129963 -0.069035\n O 2.910561 2.450898 -0.063909\n C 4.586236 0.733727 -0.074294\n C 4.722474 -0.617797 -0.078991\n S 3.209074 -1.404636 -0.077096\n H 0.480808 1.146721 -0.061801\n H 0.432273 -0.371225 0.817634\n H 0.427117 -0.366944 -0.948205\n H 1.954939 2.552624 -0.060505\n H 5.406841 1.437978 -0.074447\n H 5.634784 -1.193829 -0.083487"
  },
  {
    "path": "test/qm7/6966.xyz",
    "content": "13\ncharge = 0\n C 0.884707 0.036816 0.065337\n C 2.372912 0.041509 0.065195\n C 3.236606 1.110363 0.061847\n N 2.905530 2.435804 0.057867\n N 4.569348 0.803117 0.062745\n C 4.741289 -0.481050 0.066685\n S 3.307655 -1.403801 0.069581\n H 0.498932 1.058567 0.062943\n H 0.470194 -0.457657 0.948971\n H 0.469995 -0.461921 -0.815810\n H 1.956181 2.746157 0.055943\n H 3.645005 3.110121 0.055116\n H 5.714336 -0.954013 0.068099"
  },
  {
    "path": "test/qm7/6967.xyz",
    "content": "12\ncharge = 0\n C 0.780393 -0.045713 -0.023288\n C 2.268712 -0.072231 -0.023315\n C 3.155983 0.971997 -0.026687\n O 2.860948 2.287397 -0.030822\n N 4.475654 0.658866 -0.025796\n C 4.627871 -0.627119 -0.021753\n S 3.177451 -1.531872 -0.018794\n H 0.406477 0.981935 -0.025641\n H 0.359809 -0.532168 0.860892\n H 0.359653 -0.536339 -0.905092\n H 1.906442 2.398732 -0.031418\n H 5.592105 -1.117405 -0.020284"
  },
  {
    "path": "test/qm7/6968.xyz",
    "content": "13\ncharge = 0\n C 0.890965 0.010571 -0.184113\n C 2.378609 0.011361 -0.194623\n C 3.217591 1.097613 -0.111470\n N 2.810038 2.427644 -0.058348\n C 4.569942 0.674549 -0.170185\n N 4.782895 -0.615151 -0.284766\n S 3.345423 -1.386357 -0.331482\n H 0.491887 0.606573 -1.010868\n H 0.498242 0.431940 0.747857\n H 0.487572 -0.998404 -0.278190\n H 1.904243 2.566958 0.362364\n H 3.491370 3.048767 0.349398\n H 5.423534 1.344927 -0.128663"
  },
  {
    "path": "test/qm7/6969.xyz",
    "content": "12\ncharge = 0\n C 0.785085 0.019403 -0.002964\n C 2.273660 0.023297 -0.007892\n C 3.128696 1.095639 -0.006696\n O 2.814397 2.412986 -0.000711\n C 4.482052 0.675346 -0.012769\n N 4.682634 -0.617834 -0.018275\n S 3.238108 -1.388093 -0.016391\n H 0.384368 1.037268 0.001844\n H 0.383880 -0.485320 0.879315\n H 0.378031 -0.479260 -0.886008\n H 1.858886 2.517766 0.002972\n H 5.327712 1.354002 -0.013025"
  },
  {
    "path": "test/qm7/6970.xyz",
    "content": "13\ncharge = 0\n C 0.779635 0.042607 -0.129779\n C 2.023661 0.013129 0.345402\n C 2.742150 -1.140656 0.841107\n C 4.025369 -1.154686 1.328286\n C 4.457216 -2.435261 1.740448\n C 3.496670 -3.386100 1.562888\n S 2.071520 -2.726201 0.896319\n H 0.338335 0.968117 -0.476456\n H 0.163128 -0.848322 -0.189001\n H 2.594908 0.937904 0.380972\n H 4.633873 -0.260655 1.384069\n H 5.436055 -2.644895 2.150762\n H 3.550568 -4.440379 1.788383"
  },
  {
    "path": "test/qm7/6971.xyz",
    "content": "11\ncharge = 0\n C 0.840080 0.014092 0.044879\n C 2.043231 -0.015561 0.048362\n C 3.449730 -0.062166 0.052360\n C 4.337540 0.986853 0.053453\n C 5.683127 0.565491 0.057783\n C 5.805707 -0.794572 0.059928\n S 4.290091 -1.566637 0.056700\n H -0.223602 0.044975 0.041751\n H 4.015135 2.019097 0.051181\n H 6.528561 1.240299 0.059258\n H 6.712310 -1.380673 0.063246"
  },
  {
    "path": "test/qm7/6972.xyz",
    "content": "15\ncharge = 0\n C 3.545119 0.105852 -1.234233\n C 2.558214 -0.043588 -0.080455\n C 2.943051 -1.090681 0.913180\n C 3.365255 -0.919520 2.200708\n C 3.670424 -2.135490 2.862759\n C 3.475116 -3.222988 2.067493\n S 2.922026 -2.764237 0.518389\n H 3.226042 0.896969 -1.916860\n H 3.625474 -0.820663 -1.807150\n H 4.541876 0.354168 -0.863489\n H 1.561447 -0.257557 -0.480558\n H 2.473962 0.904945 0.457710\n H 3.451474 0.057612 2.660252\n H 4.017678 -2.199443 3.885692\n H 3.623542 -4.264778 2.307172"
  },
  {
    "path": "test/qm7/6973.xyz",
    "content": "12\ncharge = 0\n C 2.807279 -1.339884 0.359537\n C 2.420814 -0.088134 0.124488\n C 3.093814 0.871340 -0.728609\n C 2.706602 2.166757 -0.980090\n C 3.606579 2.800541 -1.860041\n N 4.623000 2.081902 -2.277329\n S 4.531307 0.587228 -1.613240\n H 2.236559 -1.985022 1.015208\n H 3.699654 -1.763273 -0.089752\n H 1.518067 0.285555 0.601014\n H 1.826050 2.628617 -0.553893\n H 3.517375 3.823564 -2.209084"
  },
  {
    "path": "test/qm7/6974.xyz",
    "content": "10\ncharge = 0\n C 0.982580 -0.014606 0.016642\n C 2.185237 -0.004564 0.019534\n C 3.592145 -0.017366 0.022870\n C 4.469354 1.043253 0.024145\n C 5.798331 0.579542 0.027639\n N 5.967584 -0.724416 0.029020\n S 4.514052 -1.461243 0.026120\n H -0.081950 -0.017950 0.014037\n H 4.165460 2.080142 0.022647\n H 6.675217 1.217409 0.029237"
  },
  {
    "path": "test/qm7/6975.xyz",
    "content": "14\ncharge = 0\n C 0.850645 0.023030 0.221185\n C 2.367717 0.059602 0.052809\n C 2.789742 0.279428 -1.363156\n C 2.993178 1.460940 -2.027738\n C 3.340622 1.227279 -3.375558\n N 3.411187 -0.027107 -3.758039\n S 3.052788 -0.983048 -2.477519\n H 0.583811 -0.128261 1.269429\n H 0.411513 -0.788487 -0.362633\n H 0.398587 0.958174 -0.115087\n H 2.800031 -0.872743 0.426953\n H 2.787421 0.862262 0.665838\n H 2.902773 2.439408 -1.574385\n H 3.554506 2.002623 -4.103729"
  },
  {
    "path": "test/qm7/6976.xyz",
    "content": "13\ncharge = 0\n C 1.819782 -0.717034 1.009036\n C 2.356843 0.099154 0.104773\n C 3.001917 -0.295752 -1.138600\n C 3.532352 0.613175 -2.019360\n S 4.221308 -0.132083 -3.384406\n C 3.815743 -1.689022 -2.809950\n C 3.175022 -1.630201 -1.613300\n H 1.359783 -0.326513 1.908143\n H 1.818412 -1.794532 0.888390\n H 2.324446 1.170474 0.287482\n H 3.544669 1.688462 -1.918775\n H 4.071378 -2.565762 -3.385389\n H 2.835346 -2.510086 -1.083553"
  },
  {
    "path": "test/qm7/6977.xyz",
    "content": "11\ncharge = 0\n C 1.010030 -0.043245 -0.063029\n C 2.212479 -0.017467 -0.060275\n C 3.630007 0.000494 -0.057114\n C 4.384598 1.148518 -0.056636\n S 6.047301 0.807694 -0.052538\n C 5.774388 -0.877072 -0.051373\n C 4.446752 -1.169009 -0.054048\n H -0.053903 -0.063449 -0.065512\n H 4.024761 2.165603 -0.058520\n H 6.606525 -1.564208 -0.048777\n H 4.045272 -2.172969 -0.053889"
  },
  {
    "path": "test/qm7/6978.xyz",
    "content": "15\ncharge = 0\n C 3.635561 -0.106069 -1.087809\n C 2.602677 0.178870 -0.002129\n C 3.037941 -0.275245 1.357506\n C 3.365156 0.559570 2.388367\n S 3.839760 -0.293977 3.787746\n C 3.609328 -1.798291 3.019513\n C 3.183979 -1.640029 1.735462\n H 3.277395 0.225980 -2.065212\n H 3.853302 -1.174454 -1.155783\n H 4.575173 0.408938 -0.875715\n H 1.659749 -0.314981 -0.261579\n H 2.388995 1.250678 0.029288\n H 3.346608 1.639603 2.390971\n H 3.793698 -2.718351 3.552986\n H 2.973879 -2.472261 1.074779"
  },
  {
    "path": "test/qm7/6979.xyz",
    "content": "12\ncharge = 0\n C 2.617145 -1.226865 0.343971\n C 2.232828 0.000510 0.006045\n C 2.859607 0.838209 -1.009370\n N 2.354080 2.040737 -1.226250\n S 3.202915 2.799046 -2.393923\n C 4.293961 1.527503 -2.655975\n C 3.983036 0.501980 -1.815871\n H 2.093907 -1.782307 1.112276\n H 3.459544 -1.721521 -0.126689\n H 1.384023 0.462438 0.500449\n H 5.088842 1.578223 -3.385789\n H 4.519712 -0.435053 -1.772973"
  },
  {
    "path": "test/qm7/6980.xyz",
    "content": "10\ncharge = 0\n C 0.911260 -0.044760 0.089364\n C 2.111300 0.007996 0.089750\n C 3.533494 0.029786 0.090192\n N 4.184153 1.182185 0.090809\n S 5.785638 0.894040 0.091193\n C 5.662443 -0.795451 0.090542\n C 4.343070 -1.138329 0.090015\n H -0.152700 -0.077878 0.089027\n H 6.524228 -1.446617 0.090569\n H 3.956214 -2.147081 0.089530"
  },
  {
    "path": "test/qm7/6981.xyz",
    "content": "14\ncharge = 0\n C 0.935064 0.059789 0.037922\n C 2.447280 -0.068536 -0.119535\n C 2.843482 -1.319324 -0.838760\n N 3.148652 -1.269652 -2.118394\n S 3.504333 -2.771311 -2.664186\n C 3.257097 -3.547127 -1.179414\n C 2.892474 -2.613224 -0.254129\n H 0.677687 0.981137 0.565022\n H 0.520934 -0.778285 0.603731\n H 0.446318 0.078189 -0.938325\n H 2.923034 -0.056278 0.866110\n H 2.837756 0.782818 -0.680233\n H 3.388728 -4.610971 -1.045212\n H 2.675959 -2.827325 0.783913"
  },
  {
    "path": "test/qm7/6982.xyz",
    "content": "12\ncharge = 0\n C 0.811306 -0.062899 -0.233454\n C 2.014581 0.233750 0.253338\n C 2.795478 -0.555961 1.178448\n C 4.033992 -0.249789 1.679181\n N 4.584813 -1.144769 2.541240\n C 3.782710 -2.147726 2.716020\n S 2.307114 -2.066952 1.843054\n H 0.311709 0.603159 -0.925049\n H 0.286943 -0.972912 0.038639\n H 2.495024 1.159827 -0.053185\n H 4.579109 0.650811 1.424649\n H 3.998920 -2.990738 3.359317"
  },
  {
    "path": "test/qm7/6983.xyz",
    "content": "10\ncharge = 0\n C 0.860902 0.063002 0.088800\n C 2.062727 0.011014 0.091478\n C 3.467150 -0.053106 0.094675\n C 4.373617 0.977838 0.094134\n N 5.681507 0.622625 0.097825\n C 5.801968 -0.670115 0.101226\n S 4.330401 -1.543659 0.100172\n H -0.202243 0.113814 0.086452\n H 4.094597 2.022953 0.090990\n H 6.753074 -1.186567 0.104538"
  },
  {
    "path": "test/qm7/6984.xyz",
    "content": "14\ncharge = 0\n C 0.969832 0.217087 -0.252358\n C 2.456237 -0.080316 -0.085528\n C 2.872623 -0.312555 1.328047\n C 3.355968 -1.454979 1.894262\n N 3.655170 -1.405414 3.223844\n C 3.406286 -0.226461 3.695381\n S 2.791194 0.895119 2.548718\n H 0.720110 0.354963 -1.306598\n H 0.685983 1.127223 0.281041\n H 0.362419 -0.601382 0.139439\n H 3.042942 0.738159 -0.515832\n H 2.720324 -0.976753 -0.654077\n H 3.512369 -2.378082 1.349422\n H 3.561944 0.061492 4.726838"
  },
  {
    "path": "test/qm7/6985.xyz",
    "content": "11\ncharge = 0\n C 1.305916 -0.495604 0.515355\n C 2.227882 0.121072 -0.219728\n C 2.951651 -0.450833 -1.336287\n C 3.905925 0.177128 -2.102320\n N 4.434599 -0.579795 -3.090878\n N 3.961048 -1.760274 -3.155106\n S 2.800036 -2.019940 -1.965372\n H 0.815763 0.014970 1.334462\n H 1.010172 -1.522391 0.327654\n H 2.488698 1.150882 0.009289\n H 4.247520 1.194875 -1.971279"
  },
  {
    "path": "test/qm7/6986.xyz",
    "content": "9\ncharge = 0\n C 0.825324 0.102126 -0.025790\n C 2.027392 0.084798 -0.023921\n C 3.432012 0.057743 -0.021732\n C 4.313996 1.115541 -0.022382\n N 5.614643 0.754434 -0.019724\n N 5.811228 -0.506862 -0.017074\n S 4.372766 -1.356509 -0.017834\n H -0.239313 0.120618 -0.027412\n H 4.041962 2.161021 -0.024730"
  },
  {
    "path": "test/qm7/6987.xyz",
    "content": "13\ncharge = 0\n C 0.964871 0.201318 0.014158\n C 2.438494 -0.191652 0.015046\n C 2.795032 -1.169971 1.083921\n C 3.265675 -2.448269 0.938826\n N 3.494524 -3.110659 2.098848\n N 3.234544 -2.438117 3.146778\n S 2.673943 -0.899375 2.750640\n H 0.755920 0.896654 -0.801053\n H 0.683961 0.687190 0.951105\n H 0.326554 -0.675359 -0.111987\n H 3.056724 0.705073 0.122970\n H 2.705833 -0.635877 -0.947530\n H 3.461316 -2.944356 -0.002230"
  },
  {
    "path": "test/qm7/6988.xyz",
    "content": "12\ncharge = 0\n C 1.211395 -0.463374 -0.505488\n C 2.116056 0.205112 0.205977\n C 2.916103 -0.328557 1.298105\n C 3.841622 0.397279 2.009993\n S 4.551279 -0.584578 3.187539\n N 3.694952 -1.929716 2.805456\n C 2.887892 -1.656206 1.812422\n H 0.663392 0.022310 -1.303022\n H 0.983982 -1.507666 -0.323658\n H 2.293911 1.250991 -0.030463\n H 4.109164 1.435687 1.875554\n H 2.248241 -2.448584 1.439684"
  },
  {
    "path": "test/qm7/6989.xyz",
    "content": "10\ncharge = 0\n C 0.872965 -0.005149 -0.073007\n C 2.074684 0.031088 -0.071317\n C 3.489825 0.053310 -0.069284\n C 4.277707 1.182024 -0.068268\n S 5.899880 0.720148 -0.065895\n N 5.614326 -0.892165 -0.066132\n C 4.323236 -1.101521 -0.067961\n H -0.190975 -0.034900 -0.074498\n H 3.951903 2.211473 -0.068844\n H 3.948958 -2.118918 -0.068392"
  },
  {
    "path": "test/qm7/6990.xyz",
    "content": "14\ncharge = 0\n C 0.989584 0.043905 -0.249793\n C 2.498976 -0.005377 -0.031727\n C 2.914931 0.532962 1.301862\n C 3.255131 -0.203447 2.405587\n S 3.619127 0.836732 3.691738\n N 3.348775 2.218432 2.857948\n C 2.989808 1.910728 1.634099\n H 0.725439 -0.345321 -1.235787\n H 0.613995 1.067391 -0.180207\n H 0.467180 -0.551122 0.502564\n H 2.998568 0.566849 -0.820153\n H 2.851157 -1.035448 -0.131036\n H 3.305125 -1.279438 2.496183\n H 2.776605 2.718944 0.940731"
  },
  {
    "path": "test/qm7/6991.xyz",
    "content": "11\ncharge = 0\n C 2.033477 -0.928917 0.937155\n C 2.472387 0.002752 0.095558\n C 3.142694 -0.253112 -1.170751\n N 3.537422 0.757980 -1.929137\n S 4.237155 0.139621 -3.247177\n N 4.068199 -1.439805 -2.910073\n C 3.457342 -1.516591 -1.752745\n H 1.543103 -0.654231 1.862554\n H 2.143444 -1.989570 0.740946\n H 2.342491 1.054450 0.329646\n H 3.237397 -2.486868 -1.325787"
  },
  {
    "path": "test/qm7/6992.xyz",
    "content": "9\ncharge = 0\n C 0.948912 0.073167 0.013173\n C 2.148449 0.132719 0.013775\n C 3.566316 0.154127 0.014400\n N 4.255508 1.286531 0.016642\n S 5.817788 0.888214 0.016602\n N 5.682182 -0.726928 0.013756\n C 4.399599 -1.001131 0.012751\n H -0.115123 0.034960 0.012666\n H 4.050759 -2.025858 0.010836"
  },
  {
    "path": "test/qm7/6993.xyz",
    "content": "13\ncharge = 0\n C 0.835174 0.057512 -0.123953\n C 2.337300 0.083179 0.139291\n C 2.726079 -0.738892 1.324758\n N 2.677334 -2.057915 1.293286\n S 3.138640 -2.598781 2.746954\n N 3.418668 -1.179172 3.473670\n C 3.153983 -0.245486 2.586103\n H 0.588077 0.650345 -1.006944\n H 0.278891 0.464255 0.723738\n H 0.493924 -0.965526 -0.290961\n H 2.674799 1.111165 0.296954\n H 2.869733 -0.297262 -0.736642\n H 3.272609 0.799788 2.846255"
  },
  {
    "path": "test/qm7/6994.xyz",
    "content": "12\ncharge = 0\n C 1.150221 -0.393122 -0.345228\n C 2.190763 0.118740 0.305856\n C 2.966487 -0.597939 1.306308\n C 4.038799 -0.075790 1.979801\n S 4.674307 -1.224918 3.062912\n C 3.467457 -2.335834 2.550384\n N 2.658224 -1.890456 1.648464\n H 0.609992 0.189441 -1.081085\n H 0.819175 -1.406845 -0.153326\n H 2.511544 1.136524 0.103269\n H 4.467128 0.909940 1.884355\n H 3.414514 -3.331330 2.971890"
  },
  {
    "path": "test/qm7/6995.xyz",
    "content": "10\ncharge = 0\n C 0.954412 -0.123096 0.004618\n C 2.155556 -0.098016 0.007028\n C 3.574107 -0.045204 0.009790\n C 4.303016 1.115462 0.006977\n S 5.962508 0.754990 0.011785\n C 5.580319 -0.919825 0.017241\n N 4.318462 -1.198072 0.015647\n H -0.109398 -0.155633 0.002524\n H 3.933259 2.128325 0.002424\n H 6.361450 -1.668542 0.021666"
  },
  {
    "path": "test/qm7/6996.xyz",
    "content": "14\ncharge = 0\n C 0.935953 -0.092841 0.221389\n C 2.424680 -0.051453 -0.102776\n C 2.876886 -1.241732 -0.883670\n C 3.378774 -1.229329 -2.152354\n S 3.755908 -2.815144 -2.654625\n C 3.217083 -3.397897 -1.135381\n N 2.791076 -2.487247 -0.319962\n H 0.647295 0.765789 0.831618\n H 0.690680 -1.002923 0.771314\n H 0.335576 -0.078518 -0.691356\n H 2.997728 -0.014371 0.829566\n H 2.667572 0.856319 -0.660980\n H 3.541445 -0.379716 -2.797318\n H 3.245444 -4.454059 -0.901094"
  },
  {
    "path": "test/qm7/6997.xyz",
    "content": "11\ncharge = 0\n C 0.961831 0.180685 0.183969\n C 2.287507 0.107514 0.255886\n C 3.037459 -1.132615 0.378377\n C 4.403464 -1.254282 0.455734\n S 4.786872 -2.882265 0.585892\n N 3.167480 -3.347601 0.536137\n N 2.402593 -2.343051 0.429011\n H 0.463284 1.137604 0.093517\n H 0.348275 -0.711696 0.213887\n H 2.883521 1.014507 0.224100\n H 5.137833 -0.463910 0.438899"
  },
  {
    "path": "test/qm7/6998.xyz",
    "content": "9\ncharge = 0\n C 1.033022 -0.092535 0.040394\n C 2.233551 -0.067250 0.042365\n C 3.648740 -0.020803 0.044639\n C 4.422819 1.114872 0.042620\n S 6.030912 0.648272 0.046725\n N 5.642987 -0.991155 0.050876\n N 4.389409 -1.174576 0.049275\n H -0.031076 -0.125661 0.038677\n H 4.083536 2.138626 0.039038"
  },
  {
    "path": "test/qm7/6999.xyz",
    "content": "13\ncharge = 0\n C 0.890203 -0.129960 -0.213472\n C 2.388706 0.005882 0.033632\n C 2.759082 1.336502 0.599403\n C 3.216831 1.616013 1.859337\n S 3.459188 3.274484 1.978477\n N 2.960243 3.543700 0.398682\n N 2.634933 2.454271 -0.171932\n H 0.659279 -1.099060 -0.660569\n H 0.541094 0.651497 -0.890460\n H 0.328535 -0.043478 0.719535\n H 2.927941 -0.127678 -0.908984\n H 2.734746 -0.778266 0.711246\n H 3.405650 0.922884 2.664484"
  },
  {
    "path": "test/qm7/7000.xyz",
    "content": "12\ncharge = 0\n C 0.751590 0.032189 -0.114552\n C 2.024287 -0.018144 0.268643\n C 2.747343 -1.199768 0.698473\n N 4.000679 -1.164901 1.060446\n C 4.445585 -2.397245 1.417843\n C 3.533089 -3.403797 1.334780\n S 2.044761 -2.781879 0.782923\n H 0.299417 0.967196 -0.419422\n H 0.118507 -0.848915 -0.138457\n H 2.633471 0.880447 0.282326\n H 5.470793 -2.519900 1.741732\n H 3.658970 -4.450383 1.564265"
  },
  {
    "path": "test/qm7/7001.xyz",
    "content": "10\ncharge = 0\n C 0.973799 0.042391 0.034440\n C 2.175335 0.017429 0.031602\n C 3.586024 -0.055146 0.028443\n N 4.393640 0.971487 0.023578\n C 5.686272 0.562984 0.021653\n C 5.887959 -0.786012 0.025017\n S 4.388682 -1.588156 0.030830\n H -0.090088 0.079409 0.036944\n H 6.475556 1.303125 0.017663\n H 6.821319 -1.327291 0.024330"
  },
  {
    "path": "test/qm7/7002.xyz",
    "content": "14\ncharge = 0\n C 0.907536 0.373920 -0.025616\n C 2.384297 0.018561 0.111941\n C 2.710057 -1.301383 -0.504951\n N 2.696874 -1.533942 -1.782516\n C 3.004282 -2.833310 -2.052120\n C 3.258216 -3.620006 -0.971999\n S 3.105830 -2.686716 0.447411\n H 0.708613 1.360817 0.397612\n H 0.279323 -0.352807 0.494327\n H 0.615640 0.383174 -1.076720\n H 2.676723 0.013201 1.165054\n H 2.993988 0.778104 -0.386085\n H 3.034973 -3.170121 -3.080200\n H 3.524256 -4.664912 -0.945339"
  },
  {
    "path": "test/qm7/7003.xyz",
    "content": "11\ncharge = 0\n C 0.874899 -0.124868 -0.068084\n C 2.182974 -0.166271 0.167021\n C 2.931507 -1.345178 0.560907\n N 4.224827 -1.327292 0.780364\n C 4.629664 -2.569708 1.129243\n N 3.762435 -3.546974 1.198466\n S 2.297279 -2.924098 0.805539\n H 0.390552 0.798514 -0.359005\n H 0.242257 -1.002296 0.019701\n H 2.793342 0.726162 0.072045\n H 5.673165 -2.758980 1.351904"
  },
  {
    "path": "test/qm7/7004.xyz",
    "content": "9\ncharge = 0\n C 0.984523 -0.024214 -0.001143\n C 2.185809 -0.012288 -0.003716\n C 3.595711 -0.053385 -0.006553\n N 4.392413 0.989597 -0.011704\n C 5.670130 0.549680 -0.012931\n N 5.923209 -0.736461 -0.009179\n S 4.490877 -1.519008 -0.003548\n H -0.080424 -0.018789 0.001086\n H 6.487450 1.260760 -0.017022"
  },
  {
    "path": "test/qm7/7005.xyz",
    "content": "13\ncharge = 0\n C 0.986719 0.272630 -0.030106\n C 2.477472 -0.046395 -0.052926\n C 2.888312 -0.733596 -1.309823\n N 2.760627 -0.225707 -2.507874\n C 3.223215 -1.118476 -3.415922\n N 3.694444 -2.273361 -3.020534\n S 3.573735 -2.298436 -1.385167\n H 0.727019 0.812740 0.882221\n H 0.389913 -0.641155 -0.066992\n H 0.716056 0.889166 -0.887913\n H 2.751429 -0.662132 0.807505\n H 3.054561 0.880634 0.022689\n H 3.203488 -0.878201 -4.472578"
  },
  {
    "path": "test/qm7/7006.xyz",
    "content": "11\ncharge = 0\n C 2.244037 -1.067650 0.699189\n C 2.298243 0.036448 -0.038114\n C 2.969331 0.112067 -1.328561\n N 2.979330 1.245183 -2.000449\n S 3.802835 1.003646 -3.391226\n C 4.107855 -0.630431 -3.015845\n N 3.599247 -0.973543 -1.873029\n H 1.732893 -1.076451 1.653950\n H 2.710344 -1.985984 0.362294\n H 1.835092 0.960418 0.289671\n H 4.662194 -1.303423 -3.657781"
  },
  {
    "path": "test/qm7/7007.xyz",
    "content": "9\ncharge = 0\n C 1.043170 -0.110852 0.060337\n C 2.241681 -0.056504 0.060874\n C 3.663132 0.005341 0.061507\n N 4.283413 1.167935 0.063223\n S 5.886860 0.871511 0.063472\n C 5.661058 -0.816074 0.061243\n N 4.403627 -1.142945 0.060338\n H -0.020426 -0.158526 0.059861\n H 6.470294 -1.534995 0.060646"
  },
  {
    "path": "test/qm7/7008.xyz",
    "content": "13\ncharge = 0\n C 1.033023 0.117636 0.049243\n C 2.540311 -0.104633 0.100463\n C 3.035767 -0.315971 1.491559\n N 3.570572 -1.455784 1.861741\n S 3.985261 -1.333190 3.442877\n C 3.414940 0.265306 3.545956\n N 2.928025 0.684900 2.416005\n H 0.708503 0.304163 -0.976343\n H 0.747976 0.975460 0.660603\n H 0.495868 -0.758180 0.420056\n H 3.053003 0.769990 -0.312033\n H 2.827363 -0.970221 -0.497933\n H 3.455778 0.864124 4.447007"
  },
  {
    "path": "test/qm7/7009.xyz",
    "content": "11\ncharge = 0\n C 0.798517 -0.048838 0.229365\n C 2.120203 -0.167368 0.149906\n C 2.870099 -1.404925 0.232044\n N 4.171508 -1.432047 0.144196\n N 4.691500 -2.668910 0.242353\n C 3.783669 -3.578069 0.404357\n S 2.182180 -2.975558 0.450861\n H 0.322944 0.920900 0.157166\n H 0.147081 -0.905415 0.368002\n H 2.750451 0.705269 0.011011\n H 4.011148 -4.630421 0.502839"
  },
  {
    "path": "test/qm7/7010.xyz",
    "content": "9\ncharge = 0\n C 0.972542 0.065966 -0.068297\n C 2.173044 0.034220 -0.068033\n C 3.581668 -0.038550 -0.067739\n N 4.377783 0.998147 -0.067031\n N 5.675375 0.658172 -0.066897\n C 5.862678 -0.625579 -0.067500\n S 4.424062 -1.546225 -0.068303\n H -0.091479 0.109235 -0.068523\n H 6.844627 -1.078187 -0.067497"
  },
  {
    "path": "test/qm7/7011.xyz",
    "content": "13\ncharge = 0\n C 0.967630 0.057620 -0.193834\n C 2.478335 -0.097617 -0.053212\n C 2.925250 -0.260236 1.358603\n N 3.397100 -1.369336 1.839615\n N 3.720994 -1.298347 3.149417\n C 3.491937 -0.130378 3.654165\n S 2.845999 0.998723 2.539806\n H 0.691481 0.146236 -1.246230\n H 0.607301 0.949473 0.323928\n H 0.448630 -0.807320 0.223479\n H 2.984346 0.763950 -0.499157\n H 2.821331 -0.986568 -0.586387\n H 3.690065 0.117101 4.687817"
  },
  {
    "path": "test/qm7/7012.xyz",
    "content": "15\ncharge = 0\n C 0.673167 -0.035878 0.089640\n C 2.123548 0.107756 -0.212173\n C 2.957051 -0.920209 -0.358158\n N 4.322619 -0.798065 -0.573643\n C 5.195940 -1.769455 -0.936584\n N 4.660677 -2.975444 -1.247439\n S 6.831117 -1.489015 -0.959215\n H 0.416266 0.430999 1.045977\n H 0.377376 -1.085870 0.140741\n H 0.058460 0.452392 -0.673102\n H 2.515922 1.118549 -0.304307\n H 2.596198 -1.938809 -0.259129\n H 4.762268 0.093214 -0.405765\n H 3.716731 -3.036358 -1.592221\n H 5.318460 -3.642187 -1.612193"
  },
  {
    "path": "test/qm7/7013.xyz",
    "content": "15\ncharge = 0\n C 0.289890 -0.484406 -0.149644\n C 1.777456 -0.412839 -0.007535\n C 2.582968 -1.407365 -0.392289\n N 2.196949 0.778892 0.587268\n C 3.361038 1.482888 0.480829\n N 4.272521 1.036349 -0.401617\n S 3.600531 2.841110 1.405963\n H -0.080015 0.315155 -0.797380\n H -0.193840 -0.364119 0.825438\n H -0.015861 -1.444904 -0.560534\n H 2.154379 -2.280262 -0.864676\n H 3.647747 -1.412560 -0.205544\n H 1.529745 1.253304 1.175606\n H 4.012811 0.363861 -1.105889\n H 5.047870 1.650897 -0.574407"
  },
  {
    "path": "test/qm7/7014.xyz",
    "content": "17\ncharge = 0\n C 1.152180 0.370218 -0.777693\n C 2.343620 0.594159 0.136858\n C 2.660761 2.076423 0.298477\n N 2.075451 -0.051236 1.409222\n C 2.961612 -0.386780 2.367176\n N 4.272126 -0.232980 2.069449\n S 2.468449 -0.951741 3.855162\n H 1.329975 0.823487 -1.754035\n H 0.254218 0.832499 -0.356475\n H 0.958094 -0.694504 -0.919249\n H 3.205357 0.091788 -0.322415\n H 1.791009 2.606565 0.694312\n H 2.924024 2.521183 -0.664370\n H 3.491520 2.231876 0.988811\n H 1.116742 -0.135047 1.706431\n H 4.590264 -0.092496 1.126201\n H 4.918276 -0.611406 2.738229"
  },
  {
    "path": "test/qm7/7015.xyz",
    "content": "17\ncharge = 0\n C 1.316327 0.801697 0.452099\n C 1.964671 -0.067598 1.514995\n C 2.177376 -1.509532 1.061215\n N 3.065358 -1.657784 -0.068790\n C 4.410649 -1.728383 -0.042296\n N 5.001006 -1.658906 1.172178\n S 5.301884 -1.929701 -1.435603\n H 1.934029 0.851487 -0.447412\n H 1.173020 1.822695 0.810594\n H 0.335511 0.409594 0.167244\n H 2.924553 0.370846 1.809428\n H 1.343664 -0.086228 2.416999\n H 2.546043 -2.124455 1.889281\n H 1.215416 -1.942925 0.773596\n H 2.680505 -1.727016 -0.994864\n H 4.514725 -1.328954 1.987142\n H 6.004370 -1.632727 1.171394"
  },
  {
    "path": "test/qm7/7016.xyz",
    "content": "15\ncharge = 0\n C 0.803064 0.155781 -0.062541\n C 2.278785 0.309225 -0.127911\n C 3.112676 0.091210 0.879864\n S 4.830982 0.405303 0.704886\n C 5.566758 -1.202749 0.809520\n O 5.075324 0.913142 -0.618331\n O 5.256120 1.149366 1.859397\n H 0.460884 -0.558376 -0.817667\n H 0.314749 1.107559 -0.292963\n H 0.465353 -0.180775 0.918124\n H 2.710036 0.640774 -1.070137\n H 2.801820 -0.214677 1.873635\n H 5.227916 -1.810869 -0.027583\n H 5.307306 -1.658007 1.764644\n H 6.644326 -1.041527 0.753872"
  },
  {
    "path": "test/qm7/7017.xyz",
    "content": "15\ncharge = 0\n C 0.988961 0.158870 -0.066456\n C 2.474938 0.080124 0.027154\n C 3.244601 0.678731 0.924280\n S 3.299441 -0.844256 -1.252819\n C 2.904890 -2.531697 -0.881276\n O 2.663220 -0.511412 -2.499720\n O 4.720389 -0.692157 -1.101037\n H 0.596024 0.802882 0.721221\n H 0.523134 -0.825425 0.037346\n H 0.688758 0.556686 -1.037930\n H 2.810184 1.295866 1.703910\n H 4.322279 0.577966 0.886652\n H 1.825995 -2.676075 -0.912184\n H 3.317800 -2.792239 0.091939\n H 3.380467 -3.120964 -1.666571"
  },
  {
    "path": "test/qm7/7018.xyz",
    "content": "17\ncharge = 0\n C 0.976208 -0.087926 0.119503\n C 2.493416 -0.012599 0.031687\n C 2.969966 0.738743 -1.197999\n S 3.074702 0.759073 1.551184\n C 4.844044 0.672570 1.465869\n O 2.701176 2.149495 1.528005\n O 2.661010 -0.074389 2.649586\n H 0.591636 -0.609797 -0.759247\n H 0.543222 0.914108 0.140110\n H 0.655400 -0.624507 1.012242\n H 2.916313 -1.022128 0.064436\n H 2.629986 1.775513 -1.167011\n H 2.555100 0.268833 -2.092745\n H 4.056704 0.732651 -1.298277\n H 5.214129 1.294056 0.653116\n H 5.156585 -0.365243 1.356937\n H 5.190380 1.065257 2.422493"
  },
  {
    "path": "test/qm7/7019.xyz",
    "content": "13\ncharge = 0\n C 0.965109 0.034511 -0.038681\n C 2.409861 0.058163 -0.026129\n C 3.613504 0.083438 -0.023076\n S 5.322144 0.160722 -0.073776\n C 5.780804 -0.857414 1.293047\n O 5.757948 -0.476628 -1.279611\n O 5.712500 1.507950 0.213937\n H 0.563313 1.043114 0.082134\n H 0.584432 -0.585745 0.776176\n H 0.595738 -0.374546 -0.981842\n H 5.412078 -1.868101 1.125812\n H 5.379100 -0.428189 2.209461\n H 6.871968 -0.847785 1.313458"
  },
  {
    "path": "test/qm7/7020.xyz",
    "content": "17\ncharge = 0\n C 1.571755 -0.352152 -0.385578\n C 3.050058 -0.033087 -0.234427\n C 3.313511 0.837479 0.983726\n S 5.053605 1.196376 1.136750\n C 5.146037 2.203414 2.592039\n O 5.745752 -0.035409 1.408304\n O 5.447311 2.006143 0.014513\n H 1.399466 -0.977248 -1.263891\n H 0.976969 0.557514 -0.504055\n H 1.188426 -0.890761 0.485203\n H 3.418409 0.482978 -1.124682\n H 3.628505 -0.955786 -0.141880\n H 3.010918 0.337929 1.908149\n H 2.797543 1.798740 0.910309\n H 4.788466 1.638747 3.451982\n H 4.571266 3.116473 2.443109\n H 6.202791 2.442850 2.715048"
  },
  {
    "path": "test/qm7/7021.xyz",
    "content": "14\ncharge = 0\n C 0.978668 -0.102154 0.096563\n C 2.462324 -0.041349 0.042867\n C 3.236166 0.445683 1.003525\n S 4.984437 0.422401 0.880956\n N 5.470234 1.985236 0.808158\n O 5.484447 -0.072708 2.125828\n O 5.336366 -0.164119 -0.374326\n H 0.638878 -1.138589 0.008632\n H 0.542645 0.439596 -0.748333\n H 0.582356 0.316099 1.022529\n H 2.951209 -0.436560 -0.844518\n H 2.857079 0.839154 1.941677\n H 5.357768 2.498271 1.670238\n H 5.176814 2.480328 -0.021418"
  },
  {
    "path": "test/qm7/7022.xyz",
    "content": "14\ncharge = 0\n C 1.155215 0.181205 -0.229529\n C 2.578360 -0.133078 0.080611\n C 3.242887 0.200013 1.177303\n S 3.431036 -1.104862 -1.130828\n N 3.445479 -0.106294 -2.443716\n O 4.779134 -1.311784 -0.694532\n O 2.579228 -2.204200 -1.479230\n H 1.077678 0.749866 -1.159542\n H 0.715926 0.768472 0.577467\n H 0.577551 -0.736941 -0.356438\n H 2.756121 0.765730 1.964446\n H 4.276941 -0.089201 1.313988\n H 4.358332 0.297030 -2.605044\n H 3.067113 -0.572557 -3.257156"
  },
  {
    "path": "test/qm7/7023.xyz",
    "content": "16\ncharge = 0\n C 1.041701 0.103350 -0.064526\n C 2.556362 -0.033671 -0.070405\n C 3.023969 -1.420370 -0.468954\n S 3.225726 1.212307 -1.170240\n N 4.858578 1.056856 -0.969970\n O 2.917194 0.836064 -2.520352\n O 2.853654 2.497637 -0.652812\n H 0.619992 -0.605423 0.651338\n H 0.630496 -0.122821 -1.050431\n H 0.732695 1.109176 0.220017\n H 2.963218 0.243148 0.907208\n H 2.665070 -1.674319 -1.467961\n H 2.623268 -2.153015 0.235346\n H 4.111890 -1.496579 -0.455424\n H 5.309906 0.778296 -1.830517\n H 5.256460 1.898055 -0.574908"
  },
  {
    "path": "test/qm7/7024.xyz",
    "content": "12\ncharge = 0\n C 1.069327 0.078070 -0.008491\n C 2.514609 0.099200 -0.026184\n C 3.718447 0.106972 -0.043758\n S 5.425467 0.070758 -0.082483\n N 5.904738 1.565700 0.346631\n O 5.851098 -0.806932 0.954832\n O 5.811593 -0.106421 -1.441542\n H 0.704933 -0.669154 0.700270\n H 0.676733 -0.166416 -0.998219\n H 0.671478 1.051978 0.286397\n H 5.706751 1.807047 1.307264\n H 5.679816 2.284599 -0.326315"
  },
  {
    "path": "test/qm7/7025.xyz",
    "content": "16\ncharge = 0\n C 1.218595 -0.058978 0.255987\n C 2.726780 0.029370 0.088227\n C 3.105564 0.505187 -1.303961\n S 4.866667 0.608522 -1.500646\n N 5.024235 1.134866 -3.057253\n O 5.351113 1.648223 -0.639998\n O 5.401260 -0.720547 -1.436098\n H 0.959787 -0.401700 1.259672\n H 0.778502 -0.760149 -0.458107\n H 0.743019 0.913684 0.104298\n H 3.183605 -0.947414 0.267718\n H 3.148346 0.716320 0.826727\n H 2.715832 1.503919 -1.515522\n H 2.751413 -0.177288 -2.080438\n H 5.461578 2.045527 -3.094750\n H 5.496104 0.449148 -3.630936"
  },
  {
    "path": "test/qm7/7026.xyz",
    "content": "13\ncharge = 0\n C 1.017078 -0.026200 0.017888\n C 2.498628 -0.116306 0.030386\n C 3.251608 -0.331131 -1.039597\n S 4.989165 -0.359883 -0.925067\n O 5.311042 -1.882741 -1.287262\n O 5.536436 0.428585 -1.987179\n O 5.380064 -0.159559 0.428206\n H 0.694674 0.947018 0.400174\n H 0.587255 -0.779440 0.684983\n H 0.602620 -0.164620 -0.981051\n H 3.003214 0.006785 0.985457\n H 2.865051 -0.457139 -2.045027\n H 5.752073 -1.889160 -2.147202"
  },
  {
    "path": "test/qm7/7027.xyz",
    "content": "13\ncharge = 0\n C 0.979503 -0.064575 0.034433\n C 2.454758 0.126213 -0.061070\n C 3.172282 0.261551 -1.167019\n S 3.307967 0.237663 1.482926\n O 3.085748 -1.225963 2.084285\n O 4.710606 0.400098 1.262429\n O 2.574535 1.111491 2.332741\n H 0.736731 -0.980840 0.578146\n H 0.544804 -0.122881 -0.963806\n H 0.520644 0.764962 0.576338\n H 2.692344 0.230464 -2.139159\n H 4.243106 0.415132 -1.126919\n H 3.851771 -1.766105 1.847876"
  },
  {
    "path": "test/qm7/7028.xyz",
    "content": "15\ncharge = 0\n C 1.062268 -0.026984 -0.105711\n C 2.581171 -0.077722 -0.029258\n C 3.090650 -0.603066 1.299952\n S 3.170623 -1.077442 -1.389121\n O 4.754333 -0.890894 -1.266865\n O 2.892827 -2.460531 -1.136319\n O 2.776602 -0.459927 -2.610085\n H 0.687968 0.635555 0.677301\n H 0.633187 -1.018453 0.053197\n H 0.723293 0.350512 -1.070265\n H 3.000602 0.910477 -0.241859\n H 2.741744 -1.622935 1.471650\n H 2.708298 0.028261 2.104920\n H 4.179962 -0.588112 1.352844\n H 5.126171 -1.731226 -0.968382"
  },
  {
    "path": "test/qm7/7029.xyz",
    "content": "11\ncharge = 0\n C 0.909761 0.028873 0.082752\n C 2.353428 0.051658 0.051425\n C 3.555970 0.067421 0.020962\n S 5.249989 0.014415 0.026388\n O 5.619628 1.298610 -0.825580\n O 5.699567 0.231259 1.360842\n O 5.669122 -1.100540 -0.740215\n H 0.538184 -0.959162 -0.198584\n H 0.500526 0.760669 -0.617637\n H 0.541382 0.265008 1.083585\n H 5.722653 2.047178 -0.221938"
  },
  {
    "path": "test/qm7/7030.xyz",
    "content": "15\ncharge = 0\n C 1.702571 0.531437 -0.357428\n C 3.137131 0.044483 -0.234529\n C 3.214120 -1.260322 0.542711\n S 4.885293 -1.828740 0.685296\n O 4.691980 -3.132574 1.588937\n O 5.355608 -2.270969 -0.592987\n O 5.626236 -0.891190 1.458442\n H 1.659368 1.468037 -0.916245\n H 1.257320 0.709420 0.624916\n H 1.077543 -0.196932 -0.880702\n H 3.749136 0.795545 0.270981\n H 3.571027 -0.103344 -1.227119\n H 2.655232 -2.060709 0.051903\n H 2.845056 -1.148103 1.564987\n H 4.852179 -3.903961 1.029357"
  },
  {
    "path": "test/qm7/7031.xyz",
    "content": "17\ncharge = 0\n C 3.487348 1.209596 0.030869\n C 3.523444 -0.257289 -0.369261\n N 3.397921 -1.174393 0.749976\n C 2.054100 -1.616213 1.043743\n C 4.431698 -1.482715 1.565060\n N 5.637897 -0.947080 1.238394\n S 4.317110 -2.434866 2.934415\n H 3.554772 1.846559 -0.854221\n H 4.312593 1.459791 0.699549\n H 2.553955 1.445140 0.545949\n H 4.427121 -0.483098 -0.944794\n H 2.695138 -0.475700 -1.047074\n H 1.410591 -0.765750 1.292810\n H 2.087375 -2.295041 1.892722\n H 1.633839 -2.131499 0.175247\n H 5.830474 -0.584116 0.321628\n H 6.410923 -1.308627 1.767896"
  },
  {
    "path": "test/qm7/7032.xyz",
    "content": "17\ncharge = 0\n C 2.293047 -1.593251 -0.399618\n C 2.250808 -0.118884 -0.022364\n N 3.154234 0.715723 -0.778059\n C 4.496546 0.821784 -0.623393\n S 5.415045 1.690260 -1.711556\n N 5.029817 0.203622 0.446662\n C 6.428547 0.283343 0.785618\n H 1.591165 -2.165621 0.211879\n H 3.291220 -2.012957 -0.258859\n H 2.021712 -1.728185 -1.448394\n H 2.441348 0.011395 1.049841\n H 1.245006 0.276326 -0.181125\n H 2.822783 1.149642 -1.622602\n H 4.417894 -0.254082 1.098956\n H 6.729757 1.312326 0.996101\n H 7.044256 -0.080780 -0.038314\n H 6.601693 -0.333960 1.667930"
  },
  {
    "path": "test/qm7/7033.xyz",
    "content": "16\ncharge = 0\n C 1.449158 0.216857 -0.769696\n C 2.958649 0.245836 -0.662184\n N 3.395221 -0.628708 0.422051\n S 4.995699 -0.744310 0.781619\n C 5.190947 0.408958 2.104130\n O 5.187006 -2.064334 1.306288\n O 5.781282 -0.263421 -0.316883\n H 1.116349 0.879564 -1.570500\n H 0.980719 0.537182 0.162966\n H 1.089766 -0.789171 -1.003854\n H 3.298455 1.259578 -0.436127\n H 3.421293 -0.038471 -1.612646\n H 2.994098 -1.557939 0.410291\n H 4.579732 0.087973 2.945077\n H 4.897787 1.400564 1.761075\n H 6.248229 0.405320 2.369293"
  },
  {
    "path": "test/qm7/7034.xyz",
    "content": "13\ncharge = 0\n C 3.005385 -0.342478 1.292121\n C 2.827770 -0.830879 -0.102998\n O 2.441560 -1.902224 -0.459139\n S 3.282338 0.436327 -1.375304\n C 2.977390 -0.402015 -2.898264\n O 2.348425 1.522461 -1.237032\n O 4.694953 0.676296 -1.241127\n H 2.392399 0.549952 1.442035\n H 4.046695 -0.044976 1.439806\n H 2.725061 -1.124714 1.995145\n H 1.925140 -0.672322 -2.958401\n H 3.615257 -1.281233 -2.961465\n H 3.236027 0.319705 -3.674176"
  },
  {
    "path": "test/qm7/7035.xyz",
    "content": "15\ncharge = 0\n C 1.060168 -0.001173 0.146616\n C 2.565880 0.058862 0.016390\n O 3.025135 0.173316 -1.295677\n S 3.171993 1.488707 0.961040\n C 4.932169 1.319596 0.902236\n O 2.810807 2.650443 0.183453\n O 2.740995 1.369533 2.327928\n H 0.692740 -0.850939 -0.430624\n H 0.605194 0.912804 -0.242461\n H 0.762914 -0.118825 1.188950\n H 3.039879 -0.825021 0.451163\n H 2.679601 1.001914 -1.652078\n H 5.244739 1.228375 -0.136502\n H 5.229452 0.451363 1.488522\n H 5.333435 2.231655 1.344864"
  },
  {
    "path": "test/qm7/7036.xyz",
    "content": "15\ncharge = 0\n C 1.233876 0.259819 -0.183674\n C 2.701655 0.062322 0.078802\n O 3.230975 -0.740338 -0.999835\n S 4.781735 -1.070223 -0.916992\n C 4.891560 -2.012471 -2.396199\n O 5.530032 0.140108 -1.057459\n O 5.025713 -1.912753 0.212232\n H 0.800494 0.864806 0.615640\n H 0.710290 -0.697144 -0.212813\n H 1.072856 0.776221 -1.131394\n H 2.876825 -0.464912 1.019885\n H 3.240505 1.012852 0.098622\n H 4.611439 -1.383665 -3.238940\n H 4.242125 -2.881525 -2.311962\n H 5.933309 -2.321206 -2.479504"
  },
  {
    "path": "test/qm7/7037.xyz",
    "content": "13\ncharge = 0\n C 2.145972 -1.150699 -0.855020\n C 2.592003 0.007362 -0.399526\n S 3.302432 0.121639 1.207155\n O 2.728735 1.271672 1.849913\n O 3.244650 -1.175331 1.823087\n C 4.993726 0.464150 0.858728\n C 5.516309 1.640023 1.161639\n H 1.663855 -1.224698 -1.823249\n H 2.241589 -2.049148 -0.255343\n H 2.520368 0.950659 -0.929287\n H 5.544279 -0.367709 0.433888\n H 4.900025 2.417320 1.599781\n H 6.567567 1.846451 0.995434"
  },
  {
    "path": "test/qm7/7038.xyz",
    "content": "11\ncharge = 0\n C 2.210428 0.015697 1.345975\n C 2.711324 0.143889 0.129457\n S 3.328089 -1.259254 -0.721543\n O 3.192946 -2.416312 0.107911\n O 2.806798 -1.238153 -2.052840\n C 5.002703 -0.886434 -0.824491\n C 6.173569 -0.635650 -0.913232\n H 1.773614 0.863368 1.861324\n H 2.218430 -0.945513 1.847346\n H 2.731739 1.062680 -0.445304\n H 7.214460 -0.420208 -0.993714"
  },
  {
    "path": "test/qm7/7039.xyz",
    "content": "15\ncharge = 0\n C 1.126189 -0.469317 0.422561\n C 2.616541 -0.223662 0.276018\n S 3.072138 -0.199528 -1.448048\n O 2.807613 -1.502690 -1.997711\n O 2.491758 0.971459 -2.049489\n C 4.822864 0.003273 -1.400386\n C 5.382128 1.107605 -1.862817\n H 0.859582 -0.484348 1.480744\n H 0.845242 -1.426431 -0.018113\n H 0.552750 0.319370 -0.065902\n H 3.208569 -1.014733 0.742736\n H 2.920935 0.741044 0.687409\n H 5.372239 -0.856012 -1.031649\n H 4.766567 1.917199 -2.239434\n H 6.459876 1.222260 -1.890917"
  },
  {
    "path": "test/qm7/7040.xyz",
    "content": "13\ncharge = 0\n C 1.010207 0.152963 0.041157\n C 2.512973 -0.013239 -0.023351\n S 3.100605 -0.623409 -1.582562\n O 4.528669 -0.696609 -1.533532\n O 2.324045 -1.763942 -1.964288\n C 2.687002 0.662534 -2.654569\n C 2.414468 1.545910 -3.420478\n H 0.721731 0.490637 1.038196\n H 0.506929 -0.791779 -0.164747\n H 0.662317 0.894782 -0.679911\n H 2.879804 -0.769421 0.678484\n H 3.061056 0.912989 0.162111\n H 2.177485 2.325786 -4.107599"
  },
  {
    "path": "test/qm7/7041.xyz",
    "content": "17\ncharge = 0\n C 1.135403 0.201990 0.205057\n C 2.630936 0.073219 -0.017010\n S 3.160069 -1.594278 0.335248\n O 2.959133 -1.841278 1.740148\n O 2.553726 -2.471142 -0.633539\n C 4.916800 -1.552749 0.024146\n C 5.523104 -2.919468 0.282968\n H 0.817480 1.223096 -0.011952\n H 0.876328 -0.028297 1.239041\n H 0.587065 -0.476984 -0.448863\n H 3.199931 0.729465 0.645515\n H 2.908825 0.278110 -1.053432\n H 5.334273 -0.789309 0.684618\n H 5.044159 -1.239830 -1.014720\n H 5.365552 -3.223065 1.318486\n H 6.596946 -2.888212 0.091361\n H 5.077270 -3.670670 -0.369872"
  },
  {
    "path": "test/qm7/7042.xyz",
    "content": "10\ncharge = 0\n C 1.094717 0.190208 0.222806\n C 2.260430 -0.187077 -0.274909\n S 2.999078 0.746131 -1.553555\n O 2.178964 1.861877 -1.890291\n O 4.393531 0.876148 -1.292929\n C 2.860932 -0.385829 -2.891732\n N 2.774345 -1.132867 -3.762886\n H 0.646780 -0.344613 1.052309\n H 0.568605 1.047152 -0.182364\n H 2.857026 -1.021829 0.074460"
  },
  {
    "path": "test/qm7/7043.xyz",
    "content": "12\ncharge = 0\n C 0.921170 -0.107395 -0.003578\n C 2.425421 -0.114265 0.166556\n S 2.990115 -1.208324 1.438026\n O 4.415333 -1.229724 1.457481\n O 2.226449 -1.017196 2.627368\n C 2.480588 -2.761798 0.772646\n N 2.144201 -3.768509 0.328667\n H 0.650526 0.611162 -0.778771\n H 0.424807 0.178255 0.923652\n H 0.549841 -1.086692 -0.311198\n H 2.816750 0.852859 0.500618\n H 2.967487 -0.403892 -0.736655"
  },
  {
    "path": "test/qm7/7044.xyz",
    "content": "11\ncharge = 0\n C 3.236102 1.342257 0.579680\n C 3.259418 0.064337 0.234740\n S 3.255431 -0.387764 -1.462420\n O 2.437772 -1.550892 -1.625979\n O 3.086243 0.796246 -2.263682\n C 5.030277 -0.857648 -1.724928\n O 5.378992 -1.981362 -1.842333\n H 3.210097 1.641707 1.621462\n H 3.220090 2.116222 -0.180023\n H 3.258835 -0.769627 0.927594\n H 5.683841 0.034243 -1.795922"
  },
  {
    "path": "test/qm7/7045.xyz",
    "content": "13\ncharge = 0\n C 1.178772 -0.471914 0.405744\n C 2.264154 0.191797 -0.423942\n S 2.339683 1.923028 -0.035458\n O 1.139003 2.577898 -0.481665\n O 2.801639 2.102079 1.315139\n C 3.680244 2.553845 -1.109210\n O 4.298567 1.872510 -1.860918\n H 1.138322 -1.534252 0.161148\n H 0.202167 -0.033978 0.196394\n H 1.384493 -0.372625 1.472123\n H 2.071492 0.125007 -1.496307\n H 3.256323 -0.213685 -0.217226\n H 3.828432 3.641697 -0.959422"
  },
  {
    "path": "test/qm7/7046.xyz",
    "content": "15\ncharge = 0\n C 1.130981 0.013447 0.282908\n C 2.643687 -0.057582 0.188277\n S 3.141231 -1.426160 -0.836994\n O 2.896423 -2.658070 -0.136551\n O 2.599864 -1.219697 -2.160450\n C 4.920629 -1.228474 -1.020220\n O 5.228482 -0.119727 -1.794503\n H 0.843436 0.860447 0.907864\n H 0.723483 -0.895035 0.728374\n H 0.686309 0.145829 -0.703848\n H 3.110348 -0.221086 1.162246\n H 3.074301 0.835182 -0.271209\n H 5.239378 -2.186485 -1.452807\n H 5.368293 -1.113634 -0.032028\n H 4.728365 -0.193554 -2.617370"
  },
  {
    "path": "test/qm7/7047.xyz",
    "content": "16\ncharge = 0\n C 0.760769 0.014845 -0.037570\n C 2.270250 -0.030089 0.108615\n S 3.011981 1.522224 -0.359996\n O 2.741328 1.714616 -1.753481\n O 2.636573 2.495625 0.621178\n N 4.623043 1.333701 -0.204518\n C 5.387335 0.491872 -1.099691\n H 0.330837 -0.945132 0.254718\n H 0.478252 0.219164 -1.070856\n H 0.332818 0.791036 0.597973\n H 2.715350 -0.793774 -0.534202\n H 2.574265 -0.215602 1.141520\n H 4.940158 1.426295 0.748539\n H 4.977653 0.596226 -2.103724\n H 5.378465 -0.567222 -0.817088\n H 6.421215 0.839723 -1.120308"
  },
  {
    "path": "test/qm7/7048.xyz",
    "content": "15\ncharge = 0\n C 1.010796 0.016738 0.194783\n C 2.506426 0.041769 -0.060559\n S 3.061765 -1.547971 -0.602200\n O 2.921934 -2.504734 0.452925\n O 2.510578 -1.850943 -1.887730\n O 4.599959 -1.177851 -0.769084\n C 5.442309 -2.248834 -1.214328\n H 0.683782 1.002778 0.528150\n H 0.757944 -0.708716 0.968879\n H 0.462915 -0.237977 -0.713163\n H 3.078057 0.272032 0.839867\n H 2.781817 0.744007 -0.848960\n H 6.443384 -1.827893 -1.270567\n H 5.124572 -2.595269 -2.198972\n H 5.420072 -3.070536 -0.496829"
  },
  {
    "path": "test/qm7/7049.xyz",
    "content": "12\ncharge = 0\n C 0.788793 -0.086531 0.014828\n N 2.226266 0.039533 0.016806\n S 3.002690 1.543227 0.019455\n C 4.665740 0.762291 0.021080\n O 5.679982 1.407846 0.023180\n C 4.417057 -0.649916 0.019306\n C 3.098203 -0.979169 0.017076\n H 0.344997 0.907592 0.014650\n H 0.441922 -0.615545 0.906412\n H 0.444373 -0.614757 -0.878168\n H 5.230159 -1.359750 0.019756\n H 2.697837 -1.986132 0.015510"
  },
  {
    "path": "test/qm7/7050.xyz",
    "content": "15\ncharge = 0\n C 1.063122 -0.081311 0.124407\n N 2.436118 -0.029003 -0.282113\n C 3.236626 1.160453 -0.079810\n C 4.575827 0.746642 -0.681978\n N 4.511182 -0.690206 -0.516499\n C 3.220429 -1.123737 -0.447175\n S 2.739211 -2.702599 -0.546121\n H 0.481597 0.670178 -0.415249\n H 0.957895 0.098872 1.201638\n H 0.680459 -1.075524 -0.104892\n H 3.329149 1.387444 0.992077\n H 2.796477 2.027164 -0.577257\n H 5.425435 1.181160 -0.153834\n H 4.635393 1.030686 -1.740407\n H 5.183679 -1.311209 -0.931697"
  },
  {
    "path": "test/qm7/7051.xyz",
    "content": "14\ncharge = 0\n C 0.875768 -0.022858 0.038593\n N 2.310867 -0.075085 0.180240\n C 3.041823 0.948184 0.941833\n C 4.161270 0.004810 1.407898\n S 3.069621 -1.342910 0.960884\n O 2.314048 -1.799164 2.093890\n O 3.601835 -2.310957 0.056774\n H 0.610991 0.866439 -0.536423\n H 0.359825 0.003748 1.006373\n H 0.535520 -0.895704 -0.519776\n H 2.462761 1.339632 1.785808\n H 3.375130 1.770721 0.307405\n H 4.412687 0.021260 2.464758\n H 5.048345 0.013487 0.778145"
  },
  {
    "path": "test/qm7/7052.xyz",
    "content": "13\ncharge = 0\n C 0.971942 -0.006973 0.074381\n N 2.413374 -0.016156 0.078250\n C 3.210801 1.102455 0.082929\n C 4.525825 0.854172 0.085947\n S 4.824747 -0.858965 0.082913\n C 3.087592 -1.218304 0.077400\n N 2.478532 -2.335589 0.073260\n H 0.625044 1.025347 0.075566\n H 0.586810 -0.526646 0.954096\n H 0.591591 -0.523019 -0.809536\n H 2.742265 2.075899 0.083838\n H 5.329349 1.571052 0.089734\n H 3.114808 -3.123474 0.073221"
  },
  {
    "path": "test/qm7/7053.xyz",
    "content": "12\ncharge = 0\n C 1.062486 -0.050698 0.036071\n N 2.506731 -0.091479 0.040274\n C 3.331212 1.010777 0.044141\n C 4.639146 0.722465 0.047653\n S 4.899821 -0.989952 0.046237\n C 3.147210 -1.308301 0.040606\n O 2.607961 -2.387511 0.037649\n H 0.737762 0.988384 0.036216\n H 0.665696 -0.556003 0.918197\n H 0.670921 -0.554127 -0.849453\n H 2.888230 1.995877 0.044099\n H 5.458224 1.422179 0.050991"
  },
  {
    "path": "test/qm7/7054.xyz",
    "content": "14\ncharge = 0\n C 1.064763 -0.042152 0.502175\n N 2.395964 0.020359 -0.081802\n C 3.212504 1.132532 0.405621\n S 4.147430 -0.012529 1.469998\n O 3.542401 -0.093144 2.771478\n O 5.573303 0.030745 1.334690\n C 3.268252 -1.092309 0.295127\n H 0.502620 0.841089 0.195448\n H 1.071299 -0.097315 1.599671\n H 0.546302 -0.916800 0.106709\n H 2.668413 1.917621 0.930427\n H 3.871020 1.546903 -0.360480\n H 2.765500 -1.950960 0.739899\n H 3.944119 -1.396541 -0.506671"
  },
  {
    "path": "test/qm7/7055.xyz",
    "content": "13\ncharge = 0\n C 1.009520 -0.067080 -0.031457\n N 2.446795 0.008775 -0.035716\n S 3.273806 1.472140 -0.040999\n C 4.772602 0.648901 -0.043855\n C 4.632205 -0.686437 -0.040881\n C 3.243010 -1.122030 -0.036000\n N 2.701879 -2.284298 -0.032280\n H 0.591243 0.939389 -0.031497\n H 0.663979 -0.605675 0.854017\n H 0.658751 -0.607918 -0.913510\n H 5.688774 1.221706 -0.047643\n H 5.456349 -1.385673 -0.041973\n H 3.414999 -3.005201 -0.032995"
  },
  {
    "path": "test/qm7/7056.xyz",
    "content": "12\ncharge = 0\n C 0.874430 -0.132727 -0.045877\n N 2.315404 -0.058062 -0.050265\n S 3.150477 1.397078 -0.054717\n C 4.643737 0.565209 -0.058169\n C 4.499603 -0.770869 -0.055994\n C 3.106129 -1.198148 -0.051203\n O 2.633105 -2.318775 -0.048360\n H 0.455737 0.873061 -0.045367\n H 0.529252 -0.667767 0.840864\n H 0.523844 -0.669120 -0.929680\n H 5.559665 1.138540 -0.061697\n H 5.309617 -1.484829 -0.057535"
  },
  {
    "path": "test/qm7/7057.xyz",
    "content": "14\ncharge = 0\n C 2.302157 -1.341129 -0.188668\n N 2.351984 0.085158 -0.069575\n C 3.014439 0.731494 0.930772\n C 3.131567 2.082533 1.149645\n C 3.903455 2.378194 2.299227\n C 4.366098 1.275317 2.944631\n S 3.859024 -0.161814 2.147161\n H 1.713781 -1.606354 -1.066409\n H 1.833673 -1.807771 0.687255\n H 3.302832 -1.775894 -0.307310\n H 1.878847 0.650693 -0.747896\n H 2.679762 2.828011 0.508067\n H 4.108169 3.386600 2.635807\n H 4.970523 1.209862 3.834892"
  },
  {
    "path": "test/qm7/7058.xyz",
    "content": "13\ncharge = 0\n C 0.869676 0.016122 -0.105521\n N 2.309200 -0.056187 -0.147319\n C 2.951231 0.764680 0.574429\n S 4.737535 0.721707 0.563060\n N 4.820609 2.002347 1.675675\n C 3.607070 2.454623 2.050616\n C 2.556248 1.819145 1.483848\n H 0.451003 -0.740442 -0.770303\n H 0.491505 0.994547 -0.433971\n H 0.472049 -0.168995 0.902361\n H 5.699866 2.359021 1.998063\n H 3.560755 3.271857 2.759244\n H 1.523854 2.062075 1.679809"
  },
  {
    "path": "test/qm7/7059.xyz",
    "content": "14\ncharge = 0\n C 0.930058 0.035461 -0.006411\n N 2.340892 0.024756 0.237979\n C 3.072853 -1.125792 0.374202\n C 4.427464 -1.182246 0.609486\n S 4.984786 -2.793030 0.719134\n C 3.429551 -3.419846 0.454590\n C 2.504747 -2.432236 0.286285\n H 0.589958 1.068818 -0.073651\n H 0.364408 -0.448203 0.800188\n H 0.667248 -0.462312 -0.948559\n H 2.821328 0.899336 0.314350\n H 5.113923 -0.357077 0.721811\n H 3.264417 -4.486102 0.434585\n H 1.456357 -2.626458 0.106109"
  },
  {
    "path": "test/qm7/7060.xyz",
    "content": "13\ncharge = 0\n C 0.948581 -0.075631 0.266144\n N 2.370828 -0.038684 0.095145\n C 3.153113 -1.147581 0.026619\n N 4.457783 -1.024701 -0.131893\n S 5.144760 -2.511888 -0.180551\n C 3.697444 -3.366997 0.011307\n C 2.662374 -2.486649 0.115203\n H 0.569810 0.945629 0.288552\n H 0.657100 -0.558955 1.206350\n H 0.446210 -0.598478 -0.556532\n H 2.844150 0.842334 0.019106\n H 3.655674 -4.446190 0.040445\n H 1.626865 -2.766008 0.245086"
  },
  {
    "path": "test/qm7/7061.xyz",
    "content": "13\ncharge = 0\n C 2.995920 -1.207315 0.638839\n N 2.508476 0.108262 0.347127\n C 3.074810 0.931898 -0.575507\n C 2.710559 2.203851 -0.947106\n N 3.479856 2.779750 -1.909920\n C 4.427765 1.994532 -2.295304\n S 4.456940 0.457752 -1.496850\n H 2.371200 -1.656276 1.410203\n H 4.028552 -1.187228 1.009101\n H 2.964816 -1.858983 -0.243307\n H 1.708507 0.454636 0.841622\n H 1.873935 2.746453 -0.526265\n H 5.164666 2.232868 -3.049532"
  },
  {
    "path": "test/qm7/7062.xyz",
    "content": "13\ncharge = 0\n C 1.735523 -0.399929 1.033950\n N 2.629709 -0.030484 -0.023887\n C 3.224310 -0.944997 -0.849122\n C 4.092487 -0.679857 -1.885656\n S 4.556461 -2.142373 -2.608451\n N 3.674848 -3.097847 -1.628099\n C 3.029457 -2.354641 -0.758609\n H 1.397621 0.502096 1.543337\n H 2.219778 -1.042149 1.780128\n H 0.846970 -0.924311 0.660825\n H 2.830575 0.939217 -0.167817\n H 4.452185 0.280030 -2.225633\n H 2.393066 -2.843145 -0.029776"
  },
  {
    "path": "test/qm7/7063.xyz",
    "content": "13\ncharge = 0\n C 2.038700 -1.230984 -0.127440\n N 2.224214 0.174238 0.112777\n C 2.952549 0.654415 1.158488\n C 3.182828 1.977289 1.464577\n S 4.151207 2.072601 2.866563\n C 4.184756 0.373095 2.950476\n N 3.529191 -0.242563 2.013088\n H 1.422041 -1.350072 -1.018431\n H 1.536459 -1.725266 0.709659\n H 2.989897 -1.745723 -0.293532\n H 1.803988 0.834645 -0.510401\n H 2.840786 2.860771 0.950189\n H 4.720703 -0.139556 3.738087"
  },
  {
    "path": "test/qm7/7064.xyz",
    "content": "13\ncharge = 0\n C 3.325065 -1.239497 0.369295\n N 2.698022 0.045274 0.269946\n C 3.298900 1.133509 -0.257647\n N 2.734048 2.303168 -0.350263\n C 3.590644 3.195606 -0.925483\n C 4.812882 2.731319 -1.279876\n S 4.926014 1.058863 -0.875191\n H 2.629689 -1.939727 0.829771\n H 4.229901 -1.202844 0.987732\n H 3.601553 -1.633504 -0.616020\n H 1.760006 0.185415 0.600017\n H 3.262169 4.216892 -1.070901\n H 5.635115 3.252736 -1.742080"
  },
  {
    "path": "test/qm7/7065.xyz",
    "content": "13\ncharge = 0\n C 0.961998 -0.092105 0.203004\n N 2.398199 -0.075940 0.154868\n C 2.944510 0.667140 -0.708913\n N 4.306946 0.786269 -0.873671\n C 4.725651 1.639544 -1.861160\n C 3.728256 2.235904 -2.524769\n S 2.175318 1.731079 -1.913694\n H 0.626713 -0.770049 0.988479\n H 0.521461 -0.432700 -0.745862\n H 0.545376 0.903321 0.417448\n H 4.919141 0.256011 -0.277923\n H 5.783832 1.770722 -2.033427\n H 3.810380 2.940695 -3.334990"
  },
  {
    "path": "test/qm7/7066.xyz",
    "content": "15\ncharge = 0\n C 1.099540 0.387862 -0.150116\n N 2.507454 0.236294 0.143651\n C 3.079978 -1.008585 -0.085558\n C 2.417694 -2.132970 -0.355397\n C 3.239206 1.293963 0.618707\n N 4.481583 0.983234 1.079263\n S 2.721754 2.870984 0.619770\n H 0.898916 0.049891 -1.169017\n H 0.840605 1.438428 -0.050043\n H 0.501026 -0.207166 0.545770\n H 4.162401 -1.008209 -0.099637\n H 1.338573 -2.197226 -0.381465\n H 2.977592 -3.033221 -0.567082\n H 4.646264 0.085266 1.504653\n H 4.964725 1.763836 1.489791"
  },
  {
    "path": "test/qm7/7067.xyz",
    "content": "16\ncharge = 0\n C 1.361172 0.263124 0.102697\n N 2.130998 -0.389584 -0.936454\n C 2.478540 -1.773106 -0.684260\n S 3.163018 0.520301 -1.825736\n C 4.548375 0.875079 -0.778107\n O 3.641582 -0.307507 -2.890484\n O 2.505532 1.763695 -2.089580\n H 1.894812 0.291713 1.063167\n H 0.430366 -0.290053 0.247548\n H 1.115081 1.276459 -0.206834\n H 3.092884 -1.891952 0.219360\n H 3.011057 -2.178226 -1.541885\n H 1.557996 -2.345042 -0.546865\n H 5.028300 -0.058344 -0.484850\n H 4.209009 1.435549 0.092697\n H 5.241388 1.480804 -1.361826"
  },
  {
    "path": "test/qm7/7068.xyz",
    "content": "16\ncharge = 0\n C 1.021458 0.070060 0.161561\n N 2.464764 0.133125 0.046146\n C 2.971750 1.469978 -0.043418\n S 4.758998 1.455471 -0.108227\n C 5.241134 0.793635 1.458831\n O 5.130670 0.505912 -1.125636\n O 5.201907 2.819604 -0.196482\n H 0.707746 -0.974430 0.186154\n H 0.486331 0.573926 -0.657942\n H 0.706871 0.532550 1.100773\n H 2.790213 -0.398811 -0.752261\n H 2.679961 2.058510 0.830861\n H 2.689177 2.039790 -0.945019\n H 4.730247 -0.156927 1.604120\n H 4.993456 1.507245 2.243173\n H 6.320214 0.648872 1.402575"
  },
  {
    "path": "test/qm7/7069.xyz",
    "content": "15\ncharge = 0\n C 2.731437 -0.330182 1.370558\n N 2.478720 -0.384726 -0.047107\n C 3.272050 0.119200 -1.005916\n S 2.963865 -0.095105 -2.618890\n N 4.383760 0.780636 -0.507895\n C 5.018486 1.836744 -1.238646\n C 4.283732 2.135070 0.016595\n H 2.139207 -1.101944 1.861357\n H 2.461195 0.637709 1.806371\n H 3.787709 -0.514759 1.572717\n H 1.678677 -0.888434 -0.389188\n H 4.554588 2.115827 -2.179289\n H 6.102274 1.813604 -1.229739\n H 3.322433 2.629942 -0.084576\n H 4.817468 2.328216 0.941037"
  },
  {
    "path": "test/qm7/7070.xyz",
    "content": "17\ncharge = 0\n C 3.154290 -2.646229 -2.593046\n N 3.003573 -1.242971 -2.255824\n C 3.670255 -0.630209 -1.231812\n S 2.887743 0.487410 -0.274637\n N 4.969017 -0.981730 -1.070179\n C 5.697148 -0.540618 0.096505\n C 5.799214 -1.382469 -2.188209\n H 2.167163 -3.106547 -2.659763\n H 3.714853 -3.166312 -1.814444\n H 3.664124 -2.801003 -3.548490\n H 2.068570 -0.877014 -2.328086\n H 5.036684 -0.529202 0.960511\n H 6.098110 0.470598 -0.037122\n H 6.524830 -1.232176 0.271294\n H 5.258084 -1.261478 -3.123776\n H 6.140237 -2.419153 -2.101633\n H 6.681593 -0.736508 -2.225088"
  },
  {
    "path": "test/qm7/7071.xyz",
    "content": "15\ncharge = 0\n C 2.472872 -1.213301 -1.165845\n N 3.395788 -0.976734 -0.082776\n C 3.697073 0.260766 0.351272\n S 3.021793 1.642905 -0.272510\n N 4.611455 0.340733 1.364605\n C 5.117344 -0.680915 2.143999\n C 6.120808 -0.550278 3.008696\n H 2.343773 -2.290369 -1.276078\n H 2.835659 -0.788581 -2.105900\n H 1.509439 -0.754873 -0.943017\n H 4.020179 -1.727965 0.156151\n H 4.871468 1.289261 1.585367\n H 4.602597 -1.630860 2.049578\n H 6.649982 0.386514 3.140071\n H 6.421960 -1.389924 3.618096"
  },
  {
    "path": "test/qm7/7072.xyz",
    "content": "14\ncharge = 0\n C 3.067926 0.385834 1.439114\n N 3.003269 0.001513 0.038561\n S 3.201963 1.134749 -1.124454\n O 2.426872 0.701765 -2.248876\n O 3.021739 2.444289 -0.570677\n C 4.899973 1.025115 -1.555098\n C 5.720905 0.075522 -1.143818\n H 3.031144 -0.521204 2.043674\n H 2.257474 1.056085 1.734988\n H 4.016455 0.885028 1.636329\n H 2.259118 -0.629196 -0.223488\n H 5.201616 1.841487 -2.203286\n H 5.376513 -0.719952 -0.493915\n H 6.759933 0.071265 -1.452562"
  },
  {
    "path": "test/qm7/7073.xyz",
    "content": "12\ncharge = 0\n C 1.018440 -0.079262 0.063798\n N 2.423674 0.000206 0.418073\n S 3.004651 -0.828017 1.681080\n O 4.399796 -0.553268 1.746972\n O 2.127886 -0.621332 2.783337\n C 2.837318 -2.480132 1.235723\n C 2.704793 -3.627195 0.905567\n H 0.781092 0.754577 -0.597015\n H 0.424629 0.021197 0.970769\n H 0.758812 -1.019413 -0.434367\n H 3.087283 0.037448 -0.343394\n H 2.596414 -4.650110 0.626568"
  },
  {
    "path": "test/qm7/7074.xyz",
    "content": "13\ncharge = 0\n C 2.306146 -1.307040 0.498588\n O 2.088466 0.042011 0.150986\n C 2.790209 0.966781 0.821426\n C 2.703333 2.312906 0.614589\n C 3.565483 3.037528 1.473029\n C 4.287950 2.246482 2.310905\n S 3.929178 0.587359 2.068765\n H 1.657702 -1.900413 -0.143139\n H 2.047444 -1.489529 1.547447\n H 3.349706 -1.593661 0.327791\n H 2.045476 2.748652 -0.124240\n H 3.645346 4.116783 1.466771\n H 5.010952 2.532941 3.058081"
  },
  {
    "path": "test/qm7/7075.xyz",
    "content": "12\ncharge = 0\n C 1.946843 -0.528279 1.163372\n O 2.655110 0.117059 0.122018\n C 3.178188 -0.670797 -0.815106\n C 3.897087 -0.244849 -1.902243\n C 4.289121 -1.353909 -2.673647\n N 3.928474 -2.547405 -2.258776\n S 3.067674 -2.389492 -0.868107\n H 1.593324 0.255221 1.829996\n H 2.603363 -1.210265 1.713661\n H 1.092150 -1.084114 0.764004\n H 4.118107 0.790625 -2.116034\n H 4.869449 -1.286685 -3.588058"
  },
  {
    "path": "test/qm7/7076.xyz",
    "content": "13\ncharge = 0\n C 1.036784 -0.045874 -0.055810\n O 2.320841 0.097867 0.502025\n C 2.978672 -1.040101 0.814543\n C 4.232914 -0.998577 1.362009\n S 4.825565 -2.567723 1.655385\n C 3.413209 -3.295168 1.053782\n C 2.502721 -2.368758 0.635495\n H 0.667605 0.961910 -0.239121\n H 0.354753 -0.557926 0.632147\n H 1.069643 -0.593673 -1.004224\n H 4.812906 -0.120415 1.596397\n H 3.316497 -4.369747 1.034967\n H 1.539969 -2.630517 0.220306"
  },
  {
    "path": "test/qm7/7077.xyz",
    "content": "12\ncharge = 0\n C 2.662808 -1.235552 0.772762\n O 2.314510 0.052202 0.314752\n C 3.010027 1.083188 0.811546\n N 2.689726 2.280937 0.388950\n S 3.653525 3.380581 1.115496\n C 4.534868 2.260529 2.026168\n C 4.070342 1.005251 1.760046\n H 1.996680 -1.928904 0.262981\n H 2.518463 -1.328048 1.854218\n H 3.699460 -1.482687 0.521332\n H 5.330813 2.546836 2.698220\n H 4.455889 0.101057 2.206429"
  },
  {
    "path": "test/qm7/7078.xyz",
    "content": "12\ncharge = 0\n C 3.152443 -1.192688 0.417820\n O 2.627067 0.110774 0.281594\n C 3.184743 0.898958 -0.643098\n C 2.813480 2.183498 -0.917746\n N 3.524955 2.795048 -1.903717\n C 4.429877 2.012234 -2.389749\n S 4.494409 0.441223 -1.678799\n H 2.579078 -1.674883 1.206918\n H 4.209904 -1.161032 0.701457\n H 3.041236 -1.759012 -0.513088\n H 2.016093 2.704436 -0.406363\n H 5.115804 2.280045 -3.181929"
  },
  {
    "path": "test/qm7/7079.xyz",
    "content": "12\ncharge = 0\n C 2.007596 -0.467507 0.943645\n O 2.745171 0.142834 -0.092110\n C 3.207175 -0.671590 -1.060407\n C 3.938421 -0.205168 -2.123776\n S 4.333947 -1.514482 -3.116483\n N 3.590332 -2.648650 -2.211350\n C 3.038832 -2.078046 -1.162935\n H 1.719271 0.330278 1.625641\n H 2.612965 -1.202621 1.484926\n H 1.105640 -0.954677 0.557649\n H 4.229427 0.814503 -2.323985\n H 2.502112 -2.700161 -0.457215"
  },
  {
    "path": "test/qm7/7080.xyz",
    "content": "12\ncharge = 0\n C 1.067480 -0.003107 0.356587\n O 2.469612 0.029166 0.564722\n C 3.090576 -1.152712 0.652669\n C 4.440987 -1.264016 0.852682\n S 4.852882 -2.915157 0.907925\n C 3.218471 -3.329388 0.663883\n N 2.406157 -2.319575 0.546935\n H 0.754178 1.038525 0.313767\n H 0.558238 -0.514372 1.176498\n H 0.818735 -0.508203 -0.579349\n H 5.166860 -0.475962 0.963218\n H 2.901523 -4.362109 0.613163"
  },
  {
    "path": "test/qm7/7081.xyz",
    "content": "12\ncharge = 0\n C 1.903423 -0.517835 1.340206\n O 2.544793 -0.035089 0.176988\n C 3.027125 -0.939648 -0.669128\n N 3.628799 -0.598281 -1.757315\n C 4.024640 -1.708790 -2.444288\n C 3.728456 -2.908203 -1.885996\n S 2.899423 -2.656727 -0.402479\n H 1.582563 0.359774 1.896825\n H 2.593780 -1.107436 1.952245\n H 1.030952 -1.127075 1.082425\n H 4.546386 -1.584830 -3.384238\n H 3.942169 -3.901061 -2.248156"
  },
  {
    "path": "test/qm7/7082.xyz",
    "content": "15\ncharge = 0\n C 3.553000 -0.272474 -1.274894\n O 3.277610 -0.773083 0.023613\n C 3.524418 0.115035 1.051930\n S 5.231552 0.082040 1.648694\n C 5.436718 -1.587252 2.199400\n O 6.113381 0.286800 0.529355\n O 5.285509 0.962259 2.784774\n H 3.261346 -1.055053 -1.973822\n H 4.612629 -0.040580 -1.399453\n H 2.955576 0.625511 -1.472074\n H 2.897888 -0.142290 1.909426\n H 3.354988 1.166665 0.784171\n H 5.205898 -2.260422 1.374980\n H 4.790800 -1.768723 3.057119\n H 6.484674 -1.680054 2.485491"
  },
  {
    "path": "test/qm7/7083.xyz",
    "content": "13\ncharge = 0\n C 1.311541 -0.577202 -0.145723\n O 2.718047 -0.311988 -0.244778\n S 3.118198 0.933632 -1.144950\n O 2.615671 0.721492 -2.466993\n O 2.794207 2.141979 -0.454870\n C 4.845906 0.673062 -1.138167\n C 5.655774 1.578287 -0.619248\n H 1.227200 -1.457561 0.486909\n H 0.895205 -0.779208 -1.133375\n H 0.799185 0.267203 0.318261\n H 5.165218 -0.233885 -1.637276\n H 5.259838 2.468644 -0.144614\n H 6.731200 1.451234 -0.662088"
  },
  {
    "path": "test/qm7/7084.xyz",
    "content": "11\ncharge = 0\n C 2.541383 -0.789866 -1.108209\n O 2.419465 -0.134136 0.162626\n S 2.846592 -0.931490 1.445761\n O 2.457250 -0.130568 2.546379\n O 2.450403 -2.292148 1.321509\n C 4.551321 -0.885289 1.320817\n C 5.749309 -0.872259 1.257898\n H 2.125535 -0.091547 -1.830411\n H 1.979447 -1.722650 -1.106462\n H 3.592936 -0.978364 -1.334950\n H 6.814249 -0.858775 1.210442"
  },
  {
    "path": "test/qm7/7085.xyz",
    "content": "15\ncharge = 0\n C 4.165781 -0.508259 0.844452\n S 2.727629 -0.077925 -0.094532\n O 2.213171 -1.282788 -0.684277\n O 1.882783 0.735580 0.740467\n C 3.358717 0.941303 -1.380872\n C 2.446684 2.008004 -1.906036\n C 3.642793 2.385813 -1.100918\n H 3.814802 -1.152184 1.651480\n H 4.619572 0.394614 1.249764\n H 4.861639 -1.053084 0.207515\n H 3.979240 0.392814 -2.079277\n H 1.480631 2.102755 -1.427125\n H 2.457134 2.168435 -2.976063\n H 3.460792 2.736992 -0.092716\n H 4.498730 2.821422 -1.600762"
  },
  {
    "path": "test/qm7/7086.xyz",
    "content": "14\ncharge = 0\n C 1.080786 -0.111214 -0.085473\n S 2.801834 0.121291 0.251588\n O 2.918083 0.923500 1.436273\n O 3.447661 -1.164803 0.170075\n C 3.367927 1.069135 -1.131809\n C 4.800422 0.936820 -1.455222\n N 3.783735 0.374809 -2.332835\n H 0.695414 -0.725411 0.729088\n H 0.962093 -0.627435 -1.037317\n H 0.582427 0.857304 -0.092807\n H 2.843893 2.011861 -1.252728\n H 5.385675 0.255222 -0.847588\n H 5.322063 1.805623 -1.838671\n H 3.733388 -0.629392 -2.173274"
  },
  {
    "path": "test/qm7/7087.xyz",
    "content": "13\ncharge = 0\n C 1.209086 -0.010516 -0.287287\n S 2.884464 0.006436 0.274298\n O 2.907192 0.293222 1.681620\n O 3.540109 -1.158090 -0.250573\n C 3.557471 1.448428 -0.540516\n C 4.828706 1.310695 -1.239648\n O 3.594775 1.397845 -1.941083\n H 0.750819 -0.893005 0.160588\n H 1.204901 -0.088701 -1.373617\n H 0.703065 0.891675 0.054072\n H 3.253266 2.384292 -0.076873\n H 5.303487 0.335519 -1.267098\n H 5.469248 2.183920 -1.318882"
  },
  {
    "path": "test/qm7/7088.xyz",
    "content": "15\ncharge = 0\n C 3.696658 0.490728 1.647204\n S 3.026059 -0.127535 0.130434\n O 3.720613 -1.342678 -0.199430\n O 1.593016 -0.121799 0.238459\n C 3.473036 1.109023 -1.089730\n C 4.939865 1.223452 -1.303963\n C 5.632372 2.335830 -1.101342\n H 3.465064 -0.266797 2.396546\n H 3.212173 1.432154 1.902523\n H 4.774437 0.608394 1.547422\n H 3.010515 2.049467 -0.783982\n H 2.953860 0.741698 -1.981668\n H 5.439266 0.320600 -1.643071\n H 5.156182 3.251720 -0.764831\n H 6.700783 2.373443 -1.277291"
  },
  {
    "path": "test/qm7/7089.xyz",
    "content": "13\ncharge = 0\n C 1.041817 0.324143 0.071429\n S 2.793208 0.085660 -0.053345\n O 3.154428 -1.019030 0.786345\n O 3.147712 0.097868 -1.442613\n C 3.427070 1.603731 0.705451\n C 4.869327 1.614726 0.706475\n C 6.067519 1.613613 0.702152\n H 0.597765 -0.566951 -0.373538\n H 0.748460 1.207713 -0.493859\n H 0.753359 0.399887 1.118980\n H 3.026204 1.636813 1.722051\n H 3.021235 2.436941 0.125517\n H 7.131996 1.607588 0.694755"
  },
  {
    "path": "test/qm7/7090.xyz",
    "content": "14\ncharge = 0\n C 3.283406 -1.638184 0.813780\n S 3.072384 -0.075794 0.000296\n O 1.669037 0.234430 0.064068\n O 4.041412 0.829768 0.566001\n C 3.493367 -0.368200 -1.652784\n C 4.626800 0.159764 -2.141890\n N 5.082937 0.062403 -3.409023\n H 2.977516 -1.486052 1.849788\n H 4.329941 -1.933709 0.762594\n H 2.640367 -2.379115 0.340089\n H 2.763032 -0.909500 -2.241944\n H 5.262191 0.716665 -1.459385\n H 4.494120 -0.311110 -4.132066\n H 5.842401 0.646135 -3.704726"
  },
  {
    "path": "test/qm7/7091.xyz",
    "content": "12\ncharge = 0\n C 1.190780 0.101964 0.000358\n S 2.948721 -0.054408 -0.121762\n O 3.348995 -1.243357 0.567197\n O 3.333836 0.184361 -1.479389\n C 3.505664 1.365726 0.864884\n C 4.949418 1.430979 0.899436\n N 6.095212 1.498450 0.937875\n H 0.791199 -0.732062 -0.578235\n H 0.871683 1.045527 -0.440204\n H 0.882688 0.012517 1.041181\n H 3.108777 1.244476 1.875043\n H 3.097627 2.269135 0.406627"
  },
  {
    "path": "test/qm7/7092.xyz",
    "content": "13\ncharge = 0\n C 0.904680 0.126067 0.208850\n S 2.664919 0.265509 0.282053\n O 3.036612 1.574625 -0.169648\n O 3.107567 -0.216706 1.561222\n C 3.236810 -0.911256 -0.947581\n C 2.954304 -2.325144 -0.513464\n O 2.051790 -2.974234 -0.964299\n H 0.530875 0.782662 0.995428\n H 0.607217 -0.903636 0.402163\n H 0.555149 0.465149 -0.764991\n H 4.311051 -0.714263 -0.998776\n H 2.757747 -0.681499 -1.899310\n H 3.621389 -2.724175 0.272653"
  },
  {
    "path": "test/qm7/7093.xyz",
    "content": "15\ncharge = 0\n C 1.122505 -0.155160 0.227062\n S 2.887067 -0.192787 0.345594\n O 3.239658 -0.615328 1.672892\n O 3.389532 -0.935738 -0.787993\n C 3.392600 1.503889 0.135749\n C 4.894269 1.562374 -0.140172\n O 5.218551 1.172324 -1.444139\n H 0.796178 -1.185340 0.374543\n H 0.830097 0.195377 -0.761573\n H 0.720130 0.480290 1.015102\n H 3.128599 2.026812 1.057345\n H 2.841474 1.924703 -0.708262\n H 5.428614 0.970046 0.615102\n H 5.218240 2.599504 -0.028141\n H 4.907897 0.264824 -1.558499"
  },
  {
    "path": "test/qm7/7094.xyz",
    "content": "14\ncharge = 0\n C 1.077069 0.036632 0.039170\n S 2.816850 -0.227782 -0.034311\n O 3.079283 -1.293072 -0.963520\n O 3.478712 1.029063 -0.198908\n N 3.100641 -0.718329 1.536990\n C 3.247950 -2.150436 1.788202\n C 4.431900 -1.272596 1.776724\n H 0.777714 0.372105 -0.953780\n H 0.870825 0.802165 0.784193\n H 0.581326 -0.901373 0.284711\n H 3.125330 -2.813163 0.938341\n H 2.817210 -2.477599 2.727230\n H 5.096210 -1.357310 0.923023\n H 4.888890 -0.940826 2.700935"
  },
  {
    "path": "test/qm7/7095.xyz",
    "content": "14\ncharge = 0\n C 1.178530 -1.028547 -1.064599\n S 2.185177 -0.018465 -0.018778\n O 3.001384 -0.895221 0.760097\n O 2.735051 1.030148 -0.818526\n N 1.143294 0.718006 1.012483\n C 0.595939 0.103866 2.132375\n C -0.449473 0.559463 2.812722\n H 1.854140 -1.551462 -1.741930\n H 0.496891 -0.393219 -1.628098\n H 0.633154 -1.744848 -0.451251\n H 0.751057 1.583734 0.673941\n H 1.135762 -0.786638 2.433944\n H -0.983556 1.458146 2.525471\n H -0.778950 0.040448 3.701240"
  },
  {
    "path": "test/qm7/7096.xyz",
    "content": "13\ncharge = 0\n C 1.037991 -0.403380 -0.841704\n S 2.540541 -0.026564 -0.016940\n O 3.197593 -1.227434 0.385062\n O 3.264910 0.967270 -0.740194\n O 1.875781 0.658358 1.279068\n C 2.737898 1.133280 2.248532\n C 2.266680 1.704968 3.339007\n H 1.324357 -0.890199 -1.773845\n H 0.502596 0.522285 -1.042963\n H 0.453311 -1.079610 -0.221325\n H 3.792631 0.998435 2.038532\n H 1.204101 1.819996 3.509795\n H 2.958829 2.069695 4.084555"
  },
  {
    "path": "test/qm7/7097.xyz",
    "content": "13\ncharge = 0\n N 0.822498 0.058012 -0.073592\n C 2.195738 -0.002985 -0.067022\n C 3.113754 0.996772 -0.064081\n C 4.466557 0.525549 -0.057272\n C 4.564779 -0.828196 -0.055098\n N 5.678734 -1.633566 -0.049157\n S 2.983658 -1.554167 -0.061409\n H 0.364608 0.947351 -0.075456\n H 0.259405 -0.767287 -0.073734\n H 2.844521 2.045345 -0.066690\n H 5.328980 1.179930 -0.054186\n H 6.590044 -1.221163 -0.044049\n H 5.607215 -2.630096 -0.046753"
  },
  {
    "path": "test/qm7/7098.xyz",
    "content": "12\ncharge = 0\n N 0.837111 0.072238 0.079401\n C 2.207311 0.018747 0.085646\n C 3.110433 1.036329 0.088137\n C 4.467369 0.580841 0.094924\n C 4.564941 -0.767645 0.097432\n O 5.641974 -1.590562 0.103525\n S 3.005077 -1.524323 0.091596\n H 0.373752 0.959107 0.076080\n H 0.278171 -0.756394 0.078272\n H 2.827404 2.080838 0.085261\n H 5.325416 1.242017 0.097757\n H 6.435740 -1.047903 0.106260"
  },
  {
    "path": "test/qm7/7099.xyz",
    "content": "12\ncharge = 0\n N 0.969510 0.024748 0.030942\n C 2.332079 -0.043053 0.036910\n C 3.232657 0.987356 0.040618\n C 4.578394 0.521351 0.046499\n O 5.661189 1.339225 0.051018\n C 4.695200 -0.831766 0.047237\n S 3.135355 -1.567911 0.040636\n H 0.509065 0.913328 0.029357\n H 0.406782 -0.802275 0.029236\n H 2.949801 2.033316 0.039206\n H 5.362619 2.251407 0.049637\n H 5.591948 -1.428036 0.051204"
  },
  {
    "path": "test/qm7/7100.xyz",
    "content": "13\ncharge = 0\n N 0.856840 0.292772 0.085304\n C 2.251203 0.118276 0.057247\n C 3.155793 1.148433 0.071110\n N 2.785115 2.485752 0.043896\n C 4.502118 0.687597 0.045379\n C 4.594256 -0.669639 0.015257\n S 3.061967 -1.414082 -0.009107\n H 0.406535 0.097210 -0.799756\n H 0.399649 -0.241686 0.811521\n H 1.808194 2.604322 0.276162\n H 3.377388 3.090634 0.591442\n H 5.361809 1.345779 0.047699\n H 5.492023 -1.268569 0.003245"
  },
  {
    "path": "test/qm7/7101.xyz",
    "content": "12\ncharge = 0\n N 1.005372 0.196415 0.046335\n C 2.419737 0.056581 0.045662\n C 3.177825 1.188392 -0.073468\n O 2.707023 2.436443 -0.191333\n S 4.856940 0.853397 -0.058060\n C 4.556751 -0.834146 0.111001\n C 3.227498 -1.110550 0.152039\n H 0.583834 -0.130390 0.906474\n H 0.567161 -0.291718 -0.724415\n H 1.740314 2.328527 -0.171149\n H 5.389103 -1.517149 0.169628\n H 2.828143 -2.111902 0.254674"
  },
  {
    "path": "test/qm7/7102.xyz",
    "content": "13\ncharge = 0\n N 0.925439 -0.188554 -0.146352\n C 2.313227 -0.055663 -0.059529\n C 3.046715 1.094385 -0.085599\n S 4.725622 0.777473 -0.016577\n C 4.467141 -0.911833 0.041551\n C 3.139130 -1.222099 0.003763\n N 2.552775 -2.487622 0.079353\n H 0.432814 0.688187 -0.070388\n H 0.564419 -0.851550 0.527875\n H 2.682109 2.109625 -0.123301\n H 5.303645 -1.592790 0.081939\n H 3.216922 -3.242832 0.003959\n H 1.812331 -2.604438 -0.600773"
  },
  {
    "path": "test/qm7/7103.xyz",
    "content": "12\ncharge = 0\n N 1.025259 0.021365 -0.077319\n C 2.388479 0.130419 -0.072210\n C 3.147228 1.268354 -0.068161\n S 4.826437 0.925115 -0.062576\n C 4.546839 -0.760535 -0.065536\n C 3.214494 -1.035580 -0.070616\n O 2.603694 -2.252032 -0.074189\n H 0.436719 0.829128 -0.077672\n H 0.605887 -0.887541 -0.079069\n H 2.801674 2.290368 -0.068221\n H 5.368838 -1.460258 -0.063406\n H 3.267530 -2.945693 -0.072726"
  },
  {
    "path": "test/qm7/7104.xyz",
    "content": "13\ncharge = 0\n N 0.860490 0.168424 0.052444\n C 2.223247 0.080820 0.059103\n C 3.134039 1.099609 0.063557\n C 4.484409 0.633754 0.069979\n N 5.545928 1.502499 0.075002\n C 4.572593 -0.729384 0.070307\n S 3.003360 -1.454705 0.062709\n H 0.413880 1.063888 0.051311\n H 0.286211 -0.650272 0.050622\n H 2.858384 2.147182 0.062288\n H 5.395556 2.490497 0.075324\n H 6.487411 1.165920 0.080317\n H 5.453702 -1.350221 0.074447"
  },
  {
    "path": "test/qm7/7105.xyz",
    "content": "12\ncharge = 0\n N 0.904028 -0.053124 0.030208\n C 2.271721 0.023354 0.036624\n C 3.004373 1.178784 0.038638\n S 4.697363 0.849147 0.046735\n C 4.414509 -0.847121 0.047485\n O 5.410621 -1.756542 0.053088\n C 3.090253 -1.147771 0.041768\n H 0.340828 0.773233 0.028224\n H 0.443767 -0.940468 0.031000\n H 2.654539 2.198552 0.035819\n H 6.263976 -1.314945 0.056799\n H 2.715422 -2.162588 0.041222"
  },
  {
    "path": "test/qm7/7106.xyz",
    "content": "12\ncharge = 0\n N 0.930450 0.348397 -0.060820\n C 2.318763 0.129718 -0.074683\n C 3.225658 1.145010 0.059806\n O 2.874851 2.436036 0.216536\n C 4.573850 0.710375 0.018639\n C 4.664078 -0.637836 -0.147714\n S 3.134922 -1.387026 -0.255044\n H 0.469541 0.100387 -0.926447\n H 0.453923 -0.102601 0.709102\n H 1.906042 2.447640 0.208607\n H 5.421472 1.375425 0.109163\n H 5.561549 -1.233625 -0.213036"
  },
  {
    "path": "test/qm7/7107.xyz",
    "content": "10\ncharge = 0\n N 0.866498 0.109127 0.074694\n C 2.018225 0.051998 0.079738\n C 3.426679 -0.021889 0.085014\n C 4.317200 1.023679 0.086945\n C 5.655863 0.586196 0.092489\n C 5.758781 -0.776532 0.094594\n S 4.239834 -1.535510 0.089855\n H 4.003967 2.058629 0.084470\n H 6.509751 1.249659 0.094832\n H 6.657891 -1.374366 0.098699"
  },
  {
    "path": "test/qm7/7108.xyz",
    "content": "14\ncharge = 0\n N 1.419100 -0.304223 -0.867299\n C 2.672783 -0.077618 -0.169222\n C 3.090908 1.354560 -0.289703\n C 2.301602 2.458436 -0.440680\n C 3.041973 3.666268 -0.488727\n C 4.384059 3.463825 -0.373559\n S 4.745348 1.802553 -0.216829\n H 1.094166 -1.250103 -0.714779\n H 1.542979 -0.178267 -1.864558\n H 3.500904 -0.720272 -0.506289\n H 2.511027 -0.319335 0.887788\n H 1.224628 2.390345 -0.515085\n H 2.596248 4.645660 -0.605002\n H 5.176764 4.196172 -0.377654"
  },
  {
    "path": "test/qm7/7109.xyz",
    "content": "9\ncharge = 0\n N 0.988048 0.092572 0.030083\n C 2.140320 0.082779 0.033693\n C 3.551511 0.052157 0.038507\n C 4.423047 1.114736 0.040565\n C 5.750009 0.644436 0.045411\n N 5.907250 -0.661158 0.047136\n S 4.458796 -1.396645 0.043126\n H 4.120538 2.151980 0.038606\n H 6.630669 1.276152 0.047773"
  },
  {
    "path": "test/qm7/7110.xyz",
    "content": "13\ncharge = 0\n N 1.651266 0.589294 -0.751311\n C 2.358961 -0.230918 0.215279\n C 2.978334 -1.418244 -0.450160\n C 3.413456 -1.545102 -1.742365\n C 3.959094 -2.829677 -1.956330\n N 3.958077 -3.653286 -0.933429\n S 3.277959 -2.892665 0.348596\n H 1.321595 1.442204 -0.318520\n H 0.843163 0.096423 -1.111373\n H 1.741373 -0.575004 1.058962\n H 3.157162 0.380050 0.651493\n H 3.338468 -0.759632 -2.480852\n H 4.372891 -3.176953 -2.897291"
  },
  {
    "path": "test/qm7/7111.xyz",
    "content": "10\ncharge = 0\n N 0.889290 0.069955 -0.056011\n C 2.041226 0.089957 -0.051784\n C 3.461374 0.106606 -0.047058\n C 4.203349 1.261451 -0.045489\n S 5.863028 0.923756 -0.039650\n C 5.597933 -0.762270 -0.039218\n C 4.272311 -1.063231 -0.043437\n H 3.836703 2.276167 -0.047514\n H 6.433688 -1.444925 -0.035875\n H 3.873788 -2.068074 -0.043985"
  },
  {
    "path": "test/qm7/7112.xyz",
    "content": "14\ncharge = 0\n N 3.507378 0.606856 -0.669823\n C 2.575260 -0.371047 -0.136746\n C 3.027349 -0.901582 1.190482\n C 3.949433 -0.293355 1.993452\n S 4.204688 -1.161143 3.439244\n C 3.076865 -2.360191 2.996069\n C 2.530282 -2.098250 1.775986\n H 3.139595 1.026630 -1.513265\n H 4.384715 0.161371 -0.910578\n H 2.390414 -1.225847 -0.806455\n H 1.607193 0.127484 -0.008847\n H 4.473600 0.628799 1.795967\n H 2.880490 -3.196998 3.648941\n H 1.796249 -2.739636 1.303465"
  },
  {
    "path": "test/qm7/7113.xyz",
    "content": "9\ncharge = 0\n N 1.008874 -0.119057 -0.016789\n C 2.157713 -0.055209 -0.016399\n C 3.586366 -0.027788 -0.015889\n N 4.218148 1.131897 -0.015252\n S 5.818433 0.856245 -0.014795\n C 5.710696 -0.833330 -0.015443\n C 4.393843 -1.191479 -0.016026\n H 6.578800 -1.475971 -0.015374\n H 4.014628 -2.203019 -0.016522"
  },
  {
    "path": "test/qm7/7114.xyz",
    "content": "13\ncharge = 0\n N 1.359655 -0.826640 0.174942\n C 2.270955 0.242619 -0.200968\n C 3.088922 -0.141044 -1.397466\n N 4.337598 0.264028 -1.486601\n S 4.981949 -0.252799 -2.899591\n C 3.586910 -1.054257 -3.430860\n C 2.609726 -0.908817 -2.489823\n H 0.716654 -0.508958 0.888200\n H 1.872509 -1.610253 0.560446\n H 2.962869 0.565984 0.587178\n H 1.665947 1.116888 -0.467091\n H 3.539096 -1.579950 -4.373533\n H 1.611989 -1.319182 -2.546443"
  },
  {
    "path": "test/qm7/7115.xyz",
    "content": "9\ncharge = 0\n N 0.927942 0.235427 -0.069024\n C 2.077802 0.154687 -0.065430\n C 3.483804 0.057329 -0.061043\n C 4.398109 1.080217 -0.060612\n N 5.697091 0.701781 -0.055913\n C 5.793883 -0.593938 -0.052735\n S 4.312179 -1.447098 -0.055250\n H 4.134067 2.129244 -0.063731\n H 6.735705 -1.127250 -0.048752"
  },
  {
    "path": "test/qm7/7116.xyz",
    "content": "13\ncharge = 0\n N 3.081528 0.451120 -1.086284\n C 2.405991 -0.284542 -0.033254\n C 2.850512 0.200787 1.310046\n C 3.440768 1.385070 1.638508\n N 3.728504 1.572841 2.959991\n C 3.364549 0.543133 3.653083\n S 2.654275 -0.727408 2.739917\n H 2.693891 0.214015 -1.989728\n H 4.067659 0.221616 -1.104601\n H 2.542825 -1.375776 -0.084326\n H 1.329757 -0.108024 -0.140697\n H 3.680142 2.154982 0.918266\n H 3.483900 0.456885 4.725179"
  },
  {
    "path": "test/qm7/7117.xyz",
    "content": "9\ncharge = 0\n N 0.998331 -0.082780 0.038873\n C 2.149773 -0.052911 0.041717\n C 3.567688 -0.029696 0.044993\n C 4.340341 1.108273 0.046698\n S 5.961715 0.654074 0.050475\n N 5.687273 -0.959240 0.049996\n C 4.399240 -1.182879 0.046992\n H 4.004805 2.134758 0.045844\n H 4.031644 -2.202399 0.046222"
  },
  {
    "path": "test/qm7/7118.xyz",
    "content": "13\ncharge = 0\n N 3.030695 -0.214328 -1.311824\n C 2.788803 -0.184433 0.120525\n C 3.084708 1.166726 0.695340\n C 3.080734 2.348335 0.003281\n S 3.445233 3.615175 1.064404\n N 3.608456 2.674635 2.393397\n C 3.396905 1.424421 2.053523\n H 2.725296 -1.094416 -1.706047\n H 4.021175 -0.124240 -1.504342\n H 3.356337 -0.936832 0.689614\n H 1.730008 -0.416660 0.282638\n H 2.880568 2.487254 -1.048781\n H 3.473772 0.660462 2.821370"
  },
  {
    "path": "test/qm7/7119.xyz",
    "content": "9\ncharge = 0\n N 0.919432 -0.102845 -0.044046\n C 2.070234 -0.085438 -0.040786\n C 3.493740 -0.024033 -0.036896\n C 4.201955 1.146901 -0.038801\n S 5.861701 0.798918 -0.032853\n C 5.496392 -0.880586 -0.028247\n N 4.236940 -1.171268 -0.030892\n H 3.819576 2.155380 -0.043298\n H 6.284539 -1.621729 -0.023482"
  },
  {
    "path": "test/qm7/7120.xyz",
    "content": "13\ncharge = 0\n N 3.536074 -0.285208 -0.907738\n C 2.529665 0.189707 0.031198\n C 2.923195 -0.166684 1.427188\n C 3.099517 0.694498 2.467918\n S 3.533081 -0.168048 3.874082\n C 3.457551 -1.625980 2.977492\n N 3.130364 -1.484382 1.732545\n H 3.199441 -0.192725 -1.858138\n H 3.696742 -1.272296 -0.741243\n H 1.526097 -0.227888 -0.150253\n H 2.445551 1.276454 -0.050632\n H 3.005604 1.769203 2.469704\n H 3.668609 -2.579740 3.443086"
  },
  {
    "path": "test/qm7/7121.xyz",
    "content": "9\ncharge = 0\n N 0.938532 0.118925 0.070125\n C 2.089100 0.073391 0.066621\n C 3.504458 -0.031903 0.062501\n N 4.317747 0.987556 0.057389\n C 5.602761 0.561192 0.054513\n C 5.779170 -0.793287 0.057443\n S 4.273025 -1.574150 0.064366\n H 6.403349 1.288490 0.050120\n H 6.703069 -1.350924 0.056002"
  },
  {
    "path": "test/qm7/7122.xyz",
    "content": "13\ncharge = 0\n N 3.421821 -0.244553 -1.028810\n C 2.347453 -0.061307 -0.060524\n C 2.829751 -0.285865 1.335852\n N 2.997587 0.652647 2.214893\n C 3.461665 0.149413 3.393484\n C 3.655566 -1.195512 3.428433\n S 3.228446 -1.865260 1.919231\n H 3.086396 -0.033744 -1.960667\n H 3.735951 -1.207478 -1.037679\n H 1.468958 -0.699629 -0.242135\n H 2.013900 0.977041 -0.102216\n H 3.648605 0.821249 4.220900\n H 4.013891 -1.806013 4.242347"
  },
  {
    "path": "test/qm7/7123.xyz",
    "content": "15\ncharge = 0\n N 2.469045 -1.479160 0.042084\n C 2.485253 -0.138563 -0.137067\n S 1.932681 0.927337 1.018333\n N 2.975645 0.279383 -1.306990\n C 3.141860 1.620252 -1.830165\n C 3.731014 0.992057 -3.116012\n C 3.516730 -0.396239 -2.476837\n H 2.106389 -1.824923 0.910458\n H 2.800539 -2.125584 -0.651263\n H 3.824113 2.234017 -1.237245\n H 2.198507 2.159243 -1.945466\n H 4.772187 1.242931 -3.308340\n H 3.146121 1.167765 -4.016566\n H 4.430965 -0.966779 -2.277963\n H 2.796050 -1.042527 -2.990471"
  },
  {
    "path": "test/qm7/7124.xyz",
    "content": "15\ncharge = 0\n N 2.750190 -1.353138 0.737965\n C 2.444884 -0.251499 0.024169\n S 0.959863 -0.031578 -0.691312\n N 3.424994 0.679291 -0.068159\n C 4.643074 0.658181 0.664023\n C 5.760611 -0.242902 0.204606\n C 5.852694 1.237090 0.010405\n H 2.077656 -2.097705 0.728188\n H 3.695555 -1.541148 1.025819\n H 3.130836 1.537010 -0.505554\n H 4.548647 0.807592 1.737979\n H 5.573250 -0.845994 -0.674914\n H 6.386374 -0.703780 0.959039\n H 5.733213 1.612733 -0.998144\n H 6.537740 1.801148 0.629481"
  },
  {
    "path": "test/qm7/7125.xyz",
    "content": "15\ncharge = 0\n N 2.273058 -0.809425 0.533684\n C 2.010511 0.418184 1.042408\n S 0.455754 0.936298 1.331076\n N 3.079351 1.186147 1.330814\n C 4.470178 0.835248 1.150292\n C 5.342861 1.694619 2.005138\n C 6.292505 2.487472 1.532942\n H 1.468368 -1.330649 0.234218\n H 3.153581 -1.018357 0.095002\n H 2.852346 2.110894 1.656138\n H 4.779255 0.926381 0.099698\n H 4.606115 -0.211574 1.449597\n H 5.156525 1.640669 3.075310\n H 6.490604 2.562978 0.468233\n H 6.909798 3.085704 2.192460"
  },
  {
    "path": "test/qm7/7126.xyz",
    "content": "13\ncharge = 0\n N 3.903451 -1.553844 -0.202391\n C 2.858756 -0.700569 -0.079011\n S 1.298575 -1.235779 0.119980\n N 3.162480 0.612937 -0.100753\n C 4.500675 1.161416 -0.135003\n C 4.476005 2.604676 0.019920\n C 4.444856 3.795873 0.147665\n H 3.659853 -2.523935 -0.295678\n H 4.789787 -1.258971 -0.575367\n H 2.386626 1.237767 0.036383\n H 4.995842 0.924144 -1.087749\n H 5.112119 0.726696 0.667298\n H 4.419674 4.854179 0.262615"
  },
  {
    "path": "test/qm7/7127.xyz",
    "content": "14\ncharge = 0\n N 2.605655 1.095751 -0.958416\n S 2.850851 -0.130850 0.115871\n O 3.868990 0.320339 1.016406\n O 1.576652 -0.585202 0.594417\n C 3.523335 -1.402084 -0.882691\n C 3.322168 -2.815893 -0.432158\n C 2.603998 -2.308694 -1.638458\n H 3.054941 1.943986 -0.641428\n H 1.626465 1.225079 -1.172716\n H 4.470562 -1.113273 -1.320390\n H 2.733677 -2.968810 0.463254\n H 4.160124 -3.488732 -0.560011\n H 1.541227 -2.131208 -1.535489\n H 2.932738 -2.625299 -2.620002"
  },
  {
    "path": "test/qm7/7128.xyz",
    "content": "14\ncharge = 0\n N 1.139592 -0.109010 0.274270\n S 2.778815 0.018355 0.412393\n O 3.185941 1.218238 -0.257905\n O 3.114936 -0.228683 1.781802\n C 3.347503 -1.364122 -0.567976\n C 4.833214 -1.368714 -0.673915\n C 5.601398 -2.323103 -0.170933\n H 0.746659 0.676162 -0.226861\n H 0.706697 -0.257293 1.175653\n H 2.868350 -1.239990 -1.542837\n H 2.962068 -2.265655 -0.089483\n H 5.275947 -0.524906 -1.194569\n H 5.182477 -3.169539 0.363484\n H 6.679222 -2.289730 -0.275111"
  },
  {
    "path": "test/qm7/7129.xyz",
    "content": "12\ncharge = 0\n N 1.146954 0.035311 0.211001\n S 2.770486 0.138938 -0.048528\n O 3.089480 -0.682293 -1.173770\n O 3.139866 1.517821 0.019324\n C 3.396132 -0.676422 1.428673\n C 4.838895 -0.718679 1.446232\n C 6.036655 -0.751563 1.458044\n H 0.692164 -0.533894 -0.489794\n H 0.726118 0.948594 0.314683\n H 2.960418 -1.678365 1.430453\n H 2.995849 -0.116696 2.277339\n H 7.100784 -0.778450 1.462242"
  },
  {
    "path": "test/qm7/7130.xyz",
    "content": "13\ncharge = 0\n O 0.892327 0.487927 0.033884\n C 2.242339 0.249225 -0.068798\n C 3.096506 1.140921 0.839660\n C 4.099622 0.076464 1.324862\n S 2.966030 -1.219374 0.789301\n O 2.124938 -1.648988 1.870982\n O 3.561693 -2.178620 -0.099022\n H 0.413698 -0.054779 -0.599280\n H 2.607407 0.214486 -1.102687\n H 2.471332 1.495706 1.659170\n H 3.547174 1.992201 0.331953\n H 4.312517 0.055680 2.391255\n H 5.018535 0.025661 0.742099"
  },
  {
    "path": "test/qm7/7131.xyz",
    "content": "13\ncharge = 0\n O 1.010793 -0.099395 0.314503\n C 2.396870 -0.033948 0.133857\n C 3.118342 1.120028 0.881167\n S 4.346579 -0.057872 1.451038\n O 4.538872 -0.071152 2.870696\n O 5.475271 -0.064324 0.561808\n C 3.089839 -1.197562 0.865759\n H 0.592126 0.583032 -0.216943\n H 2.666337 -0.030351 -0.926563\n H 2.525504 1.477997 1.723618\n H 3.520080 1.940380 0.290095\n H 2.482330 -1.548109 1.700881\n H 3.463248 -2.024214 0.266287"
  },
  {
    "path": "test/qm7/7132.xyz",
    "content": "11\ncharge = 0\n O 1.434182 -0.242850 0.944704\n C 2.221222 0.078384 0.088145\n C 2.861429 -0.834099 -0.843046\n C 3.760828 -0.507079 -1.829960\n C 4.195449 -1.627522 -2.562154\n C 3.615629 -2.784535 -2.114859\n S 2.551499 -2.521631 -0.817434\n H 2.520307 1.138676 -0.050098\n H 4.088249 0.509480 -2.010023\n H 4.901562 -1.588981 -3.380540\n H 3.768534 -3.784632 -2.493446"
  },
  {
    "path": "test/qm7/7133.xyz",
    "content": "13\ncharge = 0\n O 1.336853 0.273386 0.650787\n C 2.441338 -0.266907 -0.037360\n C 2.888670 0.720664 -1.063451\n C 2.358500 1.946575 -1.333077\n C 3.037496 2.622295 -2.380113\n C 4.071314 1.898209 -2.887479\n S 4.222053 0.391834 -2.092964\n H 1.050918 -0.364554 1.307804\n H 2.174183 -1.213980 -0.528361\n H 3.269186 -0.481463 0.654049\n H 1.509645 2.340038 -0.791791\n H 2.767182 3.606335 -2.740158\n H 4.753071 2.161668 -3.681484"
  },
  {
    "path": "test/qm7/7134.xyz",
    "content": "10\ncharge = 0\n O 1.241818 -0.153821 0.757968\n C 2.086813 0.096865 -0.062032\n C 2.755891 -0.906840 -0.889047\n C 3.724927 -0.694993 -1.840410\n C 4.115365 -1.918339 -2.417365\n N 3.507779 -2.992680 -1.960146\n S 2.431792 -2.578546 -0.807711\n H 2.421672 1.137851 -0.247429\n H 4.124566 0.275867 -2.102045\n H 4.863678 -2.032864 -3.193183"
  },
  {
    "path": "test/qm7/7135.xyz",
    "content": "12\ncharge = 0\n O 1.084868 0.098280 0.405858\n C 2.321796 -0.251614 -0.168357\n C 2.802848 0.892206 -0.995159\n C 2.193381 2.098015 -1.201113\n C 2.979324 2.907910 -2.052001\n N 4.107170 2.396065 -2.482869\n S 4.269331 0.885126 -1.865951\n H 0.776138 -0.640717 0.934605\n H 2.226763 -1.144056 -0.802932\n H 3.068326 -0.480052 0.605401\n H 1.244318 2.374158 -0.765662\n H 2.713837 3.911389 -2.367511"
  },
  {
    "path": "test/qm7/7136.xyz",
    "content": "11\ncharge = 0\n O 2.484335 -1.212403 0.227282\n C 2.093472 -0.093270 0.007642\n C 2.794486 1.124058 0.416876\n C 2.316786 2.382307 0.147898\n S 3.350008 3.583115 0.748267\n C 4.445473 2.423473 1.373258\n C 4.027103 1.155581 1.126456\n H 1.142457 0.080723 -0.538903\n H 1.407344 2.642383 -0.374299\n H 5.337740 2.746018 1.888331\n H 4.556806 0.262127 1.427092"
  },
  {
    "path": "test/qm7/7137.xyz",
    "content": "13\ncharge = 0\n O 1.421013 -0.852312 -0.565836\n C 2.360813 0.028409 0.022577\n C 2.829271 1.001825 -1.006667\n C 2.833938 2.356646 -0.839318\n S 3.473841 3.164629 -2.197017\n C 3.738651 1.694401 -3.022318\n C 3.352806 0.625335 -2.273676\n H 1.251078 -1.567561 0.051660\n H 3.222718 -0.535922 0.407271\n H 1.921154 0.574718 0.867013\n H 2.486974 2.916646 0.016525\n H 4.162598 1.695971 -4.014976\n H 3.419243 -0.400785 -2.609949"
  },
  {
    "path": "test/qm7/7138.xyz",
    "content": "10\ncharge = 0\n O 2.451127 -1.178441 0.318834\n C 2.226736 -0.018416 0.092114\n C 2.889282 0.743366 -0.985024\n N 2.564635 2.014360 -1.142670\n S 3.418066 2.632945 -2.378999\n C 4.256528 1.201919 -2.743709\n C 3.857305 0.226297 -1.879295\n H 1.498647 0.571282 0.681423\n H 4.978310 1.139250 -3.545098\n H 4.213463 -0.793562 -1.862476"
  },
  {
    "path": "test/qm7/7139.xyz",
    "content": "12\ncharge = 0\n O 1.651893 -1.110701 -0.309254\n C 2.196665 0.148930 0.014051\n C 2.823166 0.737161 -1.211988\n N 3.393977 1.918828 -1.126879\n S 3.997779 2.336438 -2.586628\n C 3.502627 0.925528 -3.378684\n C 2.856297 0.119303 -2.484972\n H 1.250265 -1.479009 0.479986\n H 2.964291 0.068876 0.794855\n H 1.426378 0.840712 0.379274\n H 3.694962 0.745537 -4.426324\n H 2.428980 -0.847892 -2.702347"
  },
  {
    "path": "test/qm7/7140.xyz",
    "content": "10\ncharge = 0\n O 1.354633 -0.155845 0.820314\n C 2.208440 0.047787 -0.006219\n C 2.842852 -0.979719 -0.816256\n C 3.814612 -0.805681 -1.768833\n N 4.247945 -1.927465 -2.391247\n C 3.612644 -2.963451 -1.920533\n S 2.457816 -2.647197 -0.702360\n H 2.578830 1.072618 -0.213314\n H 4.237721 0.154698 -2.037754\n H 3.789396 -3.974344 -2.265608"
  },
  {
    "path": "test/qm7/7141.xyz",
    "content": "12\ncharge = 0\n O 0.981757 -0.615968 0.046615\n C 2.206817 0.083509 0.142962\n C 2.711804 0.388204 -1.220021\n C 3.058364 1.599049 -1.740618\n N 3.531113 1.599473 -3.018328\n C 3.544502 0.391239 -3.487043\n S 2.986903 -0.818641 -2.407397\n H 0.750049 -0.942710 0.919467\n H 2.948558 -0.512991 0.691740\n H 2.087474 1.035658 0.676981\n H 2.977972 2.535703 -1.202690\n H 3.863976 0.136084 -4.489178"
  },
  {
    "path": "test/qm7/7142.xyz",
    "content": "10\ncharge = 0\n O 1.558621 -0.592753 0.840103\n C 2.255313 0.003643 0.059075\n C 2.961792 -0.626266 -1.058275\n C 3.760024 0.040989 -1.956961\n S 4.370654 -1.064894 -3.070863\n N 3.630419 -2.380359 -2.421246\n C 2.930222 -2.009954 -1.380802\n H 2.404146 1.099932 0.148252\n H 3.988646 1.097303 -1.986106\n H 2.369664 -2.749561 -0.821198"
  },
  {
    "path": "test/qm7/7143.xyz",
    "content": "12\ncharge = 0\n O 1.288070 0.341100 0.577953\n C 2.357719 -0.275662 -0.100664\n C 2.838798 0.634452 -1.181117\n C 2.325339 1.868441 -1.467768\n S 3.182038 2.534138 -2.767951\n N 4.195646 1.264307 -2.963384\n C 3.904033 0.348094 -2.070597\n H 0.984519 -0.249416 1.270422\n H 2.045084 -1.231959 -0.544690\n H 3.188420 -0.493567 0.586263\n H 1.509166 2.369198 -0.969903\n H 4.487067 -0.567926 -2.061785"
  },
  {
    "path": "test/qm7/7144.xyz",
    "content": "10\ncharge = 0\n O 1.045698 -0.007196 -0.558030\n C 2.086194 0.073421 0.035190\n C 2.818750 -1.060708 0.622108\n C 4.005575 -0.902760 1.287823\n S 4.570395 -2.406225 1.830406\n C 3.178206 -3.152506 1.129633\n N 2.362258 -2.346693 0.541197\n H 2.590325 1.052000 0.186285\n H 4.547429 0.012987 1.471164\n H 3.033070 -4.223031 1.198524"
  },
  {
    "path": "test/qm7/7145.xyz",
    "content": "12\ncharge = 0\n O 1.457116 0.692069 0.349932\n C 2.416685 -0.201210 -0.165060\n C 2.886230 0.297398 -1.489004\n C 2.461613 1.431630 -2.110387\n S 3.271611 1.601341 -3.602067\n C 4.119706 0.145787 -3.290000\n N 3.826818 -0.426228 -2.164795\n H 1.158173 0.360461 1.198588\n H 2.002100 -1.210116 -0.298745\n H 3.285377 -0.293033 0.501733\n H 1.732743 2.144110 -1.760716\n H 4.840627 -0.245110 -3.995890"
  },
  {
    "path": "test/qm7/7146.xyz",
    "content": "10\ncharge = 0\n O 2.298621 -1.165224 0.458683\n C 2.040946 -0.033178 0.140860\n C 2.764589 0.710662 -0.895618\n N 2.471926 1.938279 -1.228895\n C 3.296667 2.374976 -2.207736\n C 4.233105 1.470579 -2.629886\n S 4.076535 0.017115 -1.769370\n H 1.225248 0.549952 0.608526\n H 3.184632 3.377952 -2.597697\n H 4.987321 1.598588 -3.391467"
  },
  {
    "path": "test/qm7/7147.xyz",
    "content": "12\ncharge = 0\n O 1.016438 -0.530800 0.246671\n C 2.226595 0.143748 -0.006751\n C 2.714179 -0.236262 -1.364255\n N 3.639670 0.407454 -2.004561\n C 3.905267 -0.191864 -3.199602\n C 3.170305 -1.302147 -3.475581\n S 2.097311 -1.618377 -2.186348\n H 0.846741 -0.520577 1.190417\n H 2.997055 -0.124716 0.728660\n H 2.106077 1.233783 0.021340\n H 4.656336 0.233580 -3.852163\n H 3.196527 -1.924232 -4.356528"
  },
  {
    "path": "test/qm7/7148.xyz",
    "content": "9\ncharge = 0\n O 2.874040 -0.734334 -0.825554\n C 2.298730 -0.030301 -0.068815\n S 3.117056 1.171371 1.053970\n O 2.704612 2.473432 0.627766\n O 2.867684 0.717454 2.387733\n C 4.768304 0.955625 0.685648\n C 5.927781 0.797956 0.420697\n H 1.201392 0.012005 0.076442\n H 6.960001 0.662003 0.189214"
  },
  {
    "path": "test/qm7/7149.xyz",
    "content": "13\ncharge = 0\n O 2.688661 -1.088032 0.732161\n C 2.362915 0.161487 0.227568\n S 3.017294 0.382943 -1.435002\n O 2.704052 -0.843300 -2.127989\n O 2.559254 1.651227 -1.930858\n C 4.762683 0.437527 -1.219673\n C 5.437740 1.524990 -1.548749\n H 2.390383 -1.747381 0.093071\n H 2.782373 0.933050 0.873947\n H 1.284792 0.332986 0.102819\n H 5.204387 -0.481872 -0.853761\n H 4.921421 2.403106 -1.920832\n H 6.518255 1.558760 -1.467193"
  },
  {
    "path": "test/qm7/7150.xyz",
    "content": "11\ncharge = 0\n O 2.774032 -0.838351 0.971341\n C 2.472809 -0.077271 -0.140370\n S 2.957129 1.641079 0.066535\n O 2.550267 2.374520 -1.091742\n O 2.527632 2.026441 1.380749\n C 4.671094 1.564959 0.082280\n C 5.869951 1.511574 0.087019\n H 2.381522 -0.413889 1.744112\n H 1.398952 0.003363 -0.364234\n H 2.997021 -0.476580 -1.009271\n H 6.935392 1.471566 0.092779"
  },
  {
    "path": "test/qm7/7151.xyz",
    "content": "11\ncharge = 0\n O 0.982514 0.031830 0.183153\n S 2.412996 0.031340 0.298652\n O 3.012934 0.031764 1.602374\n C 3.114735 1.309633 -0.705239\n C 3.809340 0.768289 -1.698990\n C 3.808777 -0.708665 -1.698254\n C 3.113760 -1.248487 -0.703964\n H 2.946868 2.348718 -0.465035\n H 4.336438 1.338778 -2.453044\n H 4.335439 -1.280307 -2.451739\n H 2.945100 -2.287204 -0.462724"
  },
  {
    "path": "test/qm7/7152.xyz",
    "content": "13\ncharge = 0\n O 1.041312 -0.052625 0.486990\n S 2.465261 -0.052676 0.293228\n O 3.351902 -0.052465 1.424176\n C 2.917385 -1.398418 -0.821275\n C 3.415491 -0.717580 -2.049836\n C 3.415503 0.611303 -2.050094\n C 2.917409 1.292626 -0.821796\n H 2.025062 -2.004860 -0.991757\n H 3.676560 -2.004649 -0.322061\n H 3.757794 -1.305014 -2.893929\n H 3.757817 1.198403 -2.894414\n H 2.025098 1.899019 -0.992513\n H 3.676596 1.899036 -0.322818"
  },
  {
    "path": "test/qm7/7153.xyz",
    "content": "13\ncharge = 0\n O 1.047205 0.097143 -0.148650\n S 2.484905 0.084098 -0.171228\n O 3.165497 0.215821 -1.429386\n C 3.103990 -1.341934 0.736485\n C 3.443408 -0.850124 2.140890\n C 3.532122 0.648176 2.097269\n C 3.096228 1.243138 0.998950\n H 3.987002 -1.683370 0.197364\n H 2.332497 -2.109476 0.704578\n H 4.383127 -1.283518 2.492040\n H 2.676102 -1.144618 2.864111\n H 3.914130 1.195559 2.952220\n H 3.043207 2.300696 0.781275"
  },
  {
    "path": "test/qm7/7154.xyz",
    "content": "15\ncharge = 0\n O 1.039026 -0.028602 0.606927\n S 2.344428 0.071795 0.010620\n O 2.474265 0.254279 -1.410501\n C 3.302333 1.331091 0.875878\n C 4.600820 0.644740 1.272056\n C 4.231930 -0.790285 1.655417\n C 3.359756 -1.325281 0.529704\n H 2.711446 1.624791 1.744434\n H 3.419434 2.178308 0.201737\n H 5.092734 1.172328 2.091164\n H 5.292450 0.636221 0.424746\n H 3.671487 -0.790889 2.594706\n H 5.115820 -1.413845 1.800948\n H 2.688242 -2.133602 0.815432\n H 3.947450 -1.619140 -0.340959"
  },
  {
    "path": "test/qm7/7155.xyz",
    "content": "10\ncharge = 0\n O 0.896306 -0.006496 0.105093\n S 2.316182 0.031759 0.237991\n O 2.928588 -0.009265 1.525800\n C 2.984858 1.371795 -0.715919\n C 3.682528 0.851829 -1.714932\n C 3.643154 -0.629470 -1.661495\n N 2.986175 -1.182992 -0.722781\n H 2.801879 2.402671 -0.452163\n H 4.217158 1.400313 -2.478639\n H 4.155473 -1.246734 -2.395556"
  },
  {
    "path": "test/qm7/7156.xyz",
    "content": "12\ncharge = 0\n O 1.043819 0.117915 0.353170\n S 2.460572 0.121547 0.150011\n O 3.318130 0.230337 1.290728\n C 2.971237 -1.230222 -0.927027\n C 3.454670 -0.576158 -2.180335\n C 3.372308 0.753498 -2.139515\n N 2.865206 1.286453 -0.971147\n H 2.094571 -1.867504 -1.064443\n H 3.741294 -1.785626 -0.386563\n H 3.828808 -1.136865 -3.022406\n H 3.662272 1.436822 -2.926057\n H 2.737920 2.263404 -0.778518"
  },
  {
    "path": "test/qm7/7157.xyz",
    "content": "14\ncharge = 0\n O 0.958938 -0.050009 -0.010375\n S 2.380230 0.087252 -0.129581\n O 2.979264 0.245533 -1.418849\n C 3.079541 1.340450 0.930377\n C 4.451766 0.753531 1.215015\n C 4.237344 -0.750221 1.466128\n N 3.091796 -1.184181 0.664149\n H 2.452202 1.410149 1.821410\n H 3.093416 2.290948 0.400079\n H 4.931492 1.225463 2.072949\n H 5.094030 0.902608 0.345432\n H 4.026338 -0.928457 2.524404\n H 5.131438 -1.317312 1.199921\n H 2.389404 -1.708145 1.165932"
  },
  {
    "path": "test/qm7/7158.xyz",
    "content": "11\ncharge = 0\n O 0.933007 0.021073 0.218616\n S 2.345515 0.075336 0.059224\n O 3.199565 0.318637 1.170497\n C 2.944189 -1.297658 -0.937282\n C 3.385856 -0.637186 -2.196999\n C 3.206175 0.676425 -2.179571\n O 2.661946 1.235804 -1.056983\n H 2.112960 -1.994714 -1.061908\n H 3.747370 -1.779786 -0.376197\n H 3.806958 -1.174990 -3.032776\n H 3.434948 1.397850 -2.950721"
  },
  {
    "path": "test/qm7/7159.xyz",
    "content": "13\ncharge = 0\n O 1.263871 -0.489453 0.620513\n S 2.379656 -0.062681 -0.163147\n O 2.234612 0.172488 -1.559319\n C 3.201627 1.284431 0.701993\n C 4.460200 0.657504 1.298214\n C 4.232892 -0.851914 1.260272\n O 3.576463 -1.112265 0.015691\n H 2.495618 1.641441 1.450102\n H 3.404028 2.071917 -0.021211\n H 4.652033 1.007400 2.313188\n H 5.325771 0.905826 0.682418\n H 3.601968 -1.196258 2.085361\n H 5.158761 -1.423827 1.248116"
  },
  {
    "path": "test/qm7/7160.xyz",
    "content": "10\ncharge = 0\n O 0.949343 -0.011953 0.264640\n S 2.377282 0.022358 0.390659\n O 2.984386 -0.010733 1.689273\n C 3.078316 1.290239 -0.611832\n C 3.764554 0.719327 -1.591613\n N 3.796048 -0.713664 -1.635375\n C 3.132506 -1.212985 -0.687097\n H 2.927087 2.336284 -0.396702\n H 4.309215 1.235943 -2.370088\n H 3.007252 -2.275827 -0.507265"
  },
  {
    "path": "test/qm7/7161.xyz",
    "content": "14\ncharge = 0\n O 0.945879 -0.059653 0.723516\n S 2.160254 0.027634 -0.047764\n O 2.102799 0.138885 -1.480299\n C 3.196292 1.318973 0.677133\n C 4.358712 0.564472 1.335778\n N 3.959982 -0.811612 1.631841\n C 3.271697 -1.312903 0.480841\n H 2.570579 1.843013 1.398873\n H 3.499192 1.997117 -0.118987\n H 4.692386 1.055838 2.249529\n H 5.211309 0.525468 0.652057\n H 3.350651 -0.839373 2.441351\n H 2.669717 -2.196344 0.686859\n H 3.962652 -1.503596 -0.344828"
  },
  {
    "path": "test/qm7/7162.xyz",
    "content": "13\ncharge = 0\n O 0.813360 0.018246 0.416270\n S 2.176182 0.062807 -0.033735\n O 2.476953 0.143135 -1.437368\n C 3.085119 1.324321 0.873239\n C 4.285050 0.563726 1.410520\n O 3.820779 -0.725006 1.792248\n C 3.153410 -1.291739 0.711408\n H 2.437784 1.681706 1.673048\n H 3.333720 2.126826 0.180774\n H 4.708960 1.028704 2.299341\n H 5.068145 0.473210 0.646542\n H 2.481314 -2.076512 1.054697\n H 3.833133 -1.652944 -0.069995"
  },
  {
    "path": "test/qm7/7163.xyz",
    "content": "12\ncharge = 0\n O 1.074365 0.051548 -0.238175\n S 2.500634 -0.031705 -0.250584\n O 3.187832 -0.053121 -1.507771\n N 3.028282 -1.333342 0.650572\n C 3.436944 -0.912127 1.984136\n C 3.532298 0.586449 1.986655\n C 3.118590 1.167658 0.873967\n H 3.767856 -1.787724 0.131437\n H 4.393965 -1.371977 2.243574\n H 2.708214 -1.238372 2.735162\n H 3.871517 1.120419 2.866598\n H 3.041884 2.220195 0.643430"
  },
  {
    "path": "test/qm7/7164.xyz",
    "content": "11\ncharge = 0\n O 1.007376 0.189665 -0.307760\n S 2.421059 0.080035 -0.166226\n O 3.231451 -0.024186 -1.333677\n O 2.750528 -1.156979 0.805752\n C 3.352588 -0.778832 2.033497\n C 3.497351 0.706099 2.037553\n C 3.046743 1.282968 0.939665\n H 4.323851 -1.277531 2.114479\n H 2.716188 -1.122798 2.855267\n H 3.936261 1.222896 2.881837\n H 3.022493 2.327963 0.669013"
  },
  {
    "path": "test/qm7/7165.xyz",
    "content": "9\ncharge = 0\n O 1.061274 0.039468 0.127834\n S 2.476941 -0.031027 -0.002843\n O 3.088942 -0.640758 -1.134143\n C 3.107069 1.548443 0.158223\n C 3.525822 2.671097 0.225996\n C 3.106770 -0.765228 1.404980\n C 3.525277 -1.326074 2.379970\n H 3.896920 3.668787 0.286932\n H 3.896484 -1.824108 3.246562"
  },
  {
    "path": "test/qm7/7166.xyz",
    "content": "8\ncharge = 0\n O 1.037946 0.015580 -0.082360\n S 2.446426 0.185807 -0.092589\n O 3.070924 1.379440 -0.537333\n C 3.072009 -0.239754 1.427202\n C 3.497951 -0.511538 2.515436\n C 3.106763 -1.117976 -1.049203\n N 3.526606 -1.964041 -1.706258\n H 3.877176 -0.753518 3.483015"
  },
  {
    "path": "test/qm7/7167.xyz",
    "content": "13\ncharge = 0\n O 3.513876 1.067188 0.433357\n S 2.414991 -0.038861 0.096266\n O 1.444283 0.057603 1.129691\n O 2.064170 0.109241 -1.284035\n C 3.307690 -1.528079 0.293039\n C 2.850989 -2.717506 -0.495556\n C 4.138076 -2.046362 -0.840006\n H 3.923472 1.350845 -0.394381\n H 3.641200 -1.665255 1.313959\n H 2.021060 -2.571108 -1.174632\n H 2.872169 -3.671342 0.014895\n H 4.155287 -1.462515 -1.751586\n H 5.070746 -2.528060 -0.575919"
  },
  {
    "path": "test/qm7/7168.xyz",
    "content": "13\ncharge = 0\n O 1.192592 -0.091762 0.267877\n S 2.754790 0.081921 -0.020106\n O 2.902981 0.270438 -1.429785\n O 3.252193 1.033868 0.913134\n C 3.353305 -1.530767 0.449851\n C 4.843373 -1.567337 0.442382\n C 5.551588 -2.317036 -0.388165\n H 0.735669 -0.094754 -0.583706\n H 2.918142 -2.245786 -0.249871\n H 2.944452 -1.702547 1.449310\n H 5.338373 -0.929909 1.168466\n H 5.077485 -2.953060 -1.128580\n H 6.634355 -2.320169 -0.355915"
  },
  {
    "path": "test/qm7/7169.xyz",
    "content": "11\ncharge = 0\n O 1.145915 -0.039008 0.107368\n S 2.723426 0.109267 -0.083038\n O 3.034799 -0.311890 -1.411093\n O 3.088292 1.389258 0.408946\n C 3.271393 -1.136232 1.088067\n C 4.711983 -1.194673 1.162573\n C 5.907521 -1.244033 1.220275\n H 0.787772 -0.458941 -0.686282\n H 2.844984 -2.085234 0.754244\n H 2.824876 -0.861750 2.047083\n H 6.970368 -1.282314 1.269707"
  },
  {
    "path": "test/qm7/7170.xyz",
    "content": "13\ncharge = 0\n S 1.639467 -0.008232 1.610835\n C 2.659694 -0.052656 0.315290\n N 3.144346 -1.164320 -0.300838\n C 4.191115 -0.862779 -1.220587\n C 5.394151 -0.127793 -0.692985\n C 4.222477 0.637545 -1.247335\n N 3.189906 1.015132 -0.339694\n H 3.005929 -2.062296 0.127152\n H 4.254608 -1.467800 -2.115837\n H 6.285503 -0.157374 -1.307141\n H 5.556547 -0.112096 0.377855\n H 4.310524 1.207104 -2.163526\n H 3.089445 1.932784 0.055929"
  },
  {
    "path": "test/qm7/7171.xyz",
    "content": "13\ncharge = 0\n S 1.606942 0.359314 0.971172\n C 2.957087 -0.103420 0.174537\n N 3.164978 -1.290717 -0.425696\n C 4.455680 -1.441523 -1.053243\n C 5.017711 -0.048859 -0.879967\n C 4.261494 1.093681 -1.417376\n N 4.109833 0.708004 -0.005824\n H 2.457757 -2.004807 -0.396601\n H 4.366820 -1.751254 -2.099612\n H 5.077031 -2.176449 -0.529984\n H 6.074740 0.055761 -0.667201\n H 3.418480 0.893178 -2.071738\n H 4.758558 2.043772 -1.571667"
  },
  {
    "path": "test/qm7/7172.xyz",
    "content": "13\ncharge = 0\n S 0.765618 -0.123879 0.016415\n C 2.425599 -0.105503 0.009957\n N 3.142140 1.030970 -0.000861\n C 4.589859 1.174201 -0.007702\n C 5.249004 -0.163679 -0.000302\n C 4.530211 -1.280241 0.010491\n N 3.146740 -1.258953 0.015421\n H 2.576310 1.862844 -0.004657\n H 4.903250 1.761532 0.866340\n H 4.896297 1.748382 -0.892887\n H 6.328831 -0.209100 -0.003940\n H 4.978387 -2.265208 0.016036\n H 2.606734 -2.105667 0.023600"
  },
  {
    "path": "test/test_acsf.py",
    "content": "# MIT License\n#\n# Copyright (c) 2018 Silvia Amabilino\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\n\"\"\"\nThis file contains tests for the tensorflow atom centred symmetry function module. It uses the numpy implementation\nas a comparison.\n\"\"\"\n\nimport tensorflow as tf\nimport numpy as np\n\nfrom qml.aglaia import symm_funct\nfrom qml.aglaia import np_symm_funct\nimport os\n\n\ndef test_acsf_1():\n    \"\"\"\n    This test compares the atom centred symmetry functions generated with tensorflow and numpy.\n    The test system consists of 5 configurations of CH4 + CN radical.\n    :return: None\n    \"\"\"\n\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    nRs2 = 3\n    nRs3 = 3\n    nTs = 3\n    rcut = 5\n    acut = 5\n    zeta = 220.127\n    eta = 30.8065\n    bin_min = 0.0\n\n    input_data = test_dir + \"/data/data_test_acsf.npz\"\n    data = np.load(input_data)\n\n    xyzs = data[\"arr_0\"]\n    zs = data[\"arr_1\"]\n    elements = data[\"arr_2\"]\n    element_pairs = data[\"arr_3\"]\n\n    n_samples = xyzs.shape[0]\n    n_atoms = zs.shape[1]\n\n    with tf.name_scope(\"Inputs\"):\n        zs_tf = tf.placeholder(shape=[n_samples, n_atoms], dtype=tf.int32, name=\"zs\")\n        xyz_tf = tf.placeholder(shape=[n_samples, n_atoms, 3], dtype=tf.float32, name=\"xyz\")\n\n    acsf_tf_t = symm_funct.generate_acsf_tf(xyz_tf, zs_tf, elements, element_pairs, rcut, acut, nRs2, nRs3, nTs, zeta, eta, bin_min)\n\n    sess = tf.Session()\n    sess.run(tf.global_variables_initializer())\n    acsf_tf = sess.run(acsf_tf_t, feed_dict={xyz_tf: xyzs, zs_tf: zs})\n\n    acsf_np = np_symm_funct.generate_acsf_np(xyzs, zs, elements, element_pairs, rcut, acut, nRs2, nRs3, nTs, zeta, eta, bin_min)\n\n    n_samples = xyzs.shape[0]\n    n_atoms = xyzs.shape[1]\n\n    for i in range(n_samples):\n        for j in range(n_atoms):\n            acsf_np_sort = np.sort(acsf_np[i][j])\n            acsf_tf_sort = np.sort(acsf_tf[i][j])\n            np.testing.assert_array_almost_equal(acsf_np_sort, acsf_tf_sort, decimal=4)\n\ndef test_acsf_2():\n    \"\"\"\n    This test compares the atom centred symmetry functions generated with tensorflow and numpy.\n    The test system consists of 10 molecules from the QM7 data set.\n    :return: None\n    \"\"\"\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    nRs2 = 3\n    nRs3 = 3\n    nTs = 3\n    rcut = 5\n    acut = 5\n    zeta = 220.127\n    eta = 30.8065\n    bin_min = 0.0\n\n    input_data = test_dir + \"/data/qm7_testdata.npz\"\n    data = np.load(input_data)\n\n    xyzs = data[\"arr_0\"]\n    zs = data[\"arr_1\"]\n    elements = data[\"arr_2\"]\n    element_pairs = data[\"arr_3\"]\n\n    n_samples = xyzs.shape[0]\n    max_n_atoms = zs.shape[1]\n\n    with tf.name_scope(\"Inputs\"):\n        zs_tf = tf.placeholder(shape=[n_samples, max_n_atoms], dtype=tf.int32, name=\"zs\")\n        xyz_tf = tf.placeholder(shape=[n_samples, max_n_atoms, 3], dtype=tf.float32, name=\"xyz\")\n\n    acsf_tf_t = symm_funct.generate_acsf_tf(xyz_tf, zs_tf, elements, element_pairs, rcut, acut, nRs2, nRs3, nTs, zeta, eta, bin_min)\n\n    sess = tf.Session()\n    sess.run(tf.global_variables_initializer())\n    acsf_tf = sess.run(acsf_tf_t, feed_dict={xyz_tf: xyzs, zs_tf: zs})\n\n    acsf_np = np_symm_funct.generate_acsf_np(xyzs, zs, elements, element_pairs, rcut, acut, nRs2, nRs3, nTs, zeta, eta, bin_min)\n\n    for i in range(n_samples):\n        for j in range(max_n_atoms):\n            if zs[i][j] == 0:\n                continue\n            else:\n                acsf_np_sort = np.sort(acsf_np[i][j])\n                acsf_tf_sort = np.sort(acsf_tf[i][j])\n                np.testing.assert_array_almost_equal(acsf_np_sort, acsf_tf_sort, decimal=4)\n\nif __name__ == \"__main__\":\n    test_acsf_1()\n    test_acsf_2()"
  },
  {
    "path": "test/test_acsf_linear_angles.py",
    "content": "# MIT License\n#\n# Copyright (c) 2019 Anders S. Christensen\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\n\"\"\"\nThis file contains tests for the atom centred symmetry function module.\n\"\"\"\nfrom __future__ import print_function\nimport os\nfrom copy import deepcopy\nimport numpy as np\nnp.set_printoptions(linewidth=666, edgeitems=100000000000000000)\nimport qml\nfrom qml import Compound\nfrom qml.representations import generate_fchl_acsf\nfrom qml.representations import generate_acsf\n\nREP_PARAMS = dict()\nREP_PARAMS[\"elements\"] = [1, 6, 7]\n# REP_PARAMS[\"pad\"] = \n# REP_PARAMS[\"nRs2\"] = 30\n# REP_PARAMS[\"nRs3\"] = 3\n\ndef get_fchl_acsf_numgrad(mol, dx=1e-5):\n\n    true_coords = deepcopy(mol.coordinates)\n\n    true_rep = generate_fchl_acsf(mol.nuclear_charges, mol.coordinates, \n        gradients=False, **REP_PARAMS)\n\n    gradient = np.zeros((3, mol.natoms, true_rep.shape[0], true_rep.shape[1]))\n\n    for n, coord in enumerate(true_coords):\n        for xyz, x in enumerate(coord):\n\n            temp_coords = deepcopy(true_coords)\n            temp_coords[n,xyz] = x + 2.0 *dx\n\n            (rep, grad) = generate_fchl_acsf(mol.nuclear_charges, temp_coords, gradients=True, **REP_PARAMS)\n            gradient[xyz, n] -= rep\n            \n            temp_coords[n,xyz] = x + dx\n            (rep, grad) = generate_fchl_acsf(mol.nuclear_charges, temp_coords, gradients=True, **REP_PARAMS)\n            gradient[xyz, n] += 8.0 * rep\n            \n            temp_coords[n,xyz] = x - dx\n            (rep, grad) = generate_fchl_acsf(mol.nuclear_charges, temp_coords, gradients=True, **REP_PARAMS)\n            gradient[xyz, n] -= 8.0 * rep\n            \n            temp_coords[n,xyz] = x - 2.0 *dx\n            (rep, grad) = generate_fchl_acsf(mol.nuclear_charges, temp_coords, gradients=True, **REP_PARAMS)\n            gradient[xyz, n] += rep\n\n    gradient /= (12 * dx)\n\n    gradient = np.swapaxes(gradient, 0, 1 )\n    gradient = np.swapaxes(gradient, 2, 0 )\n    gradient = np.swapaxes(gradient, 3, 1)\n\n    return gradient\n\n\ndef get_acsf_numgrad(mol, dx=1e-5):\n\n    true_coords = deepcopy(mol.coordinates)\n\n    true_rep = generate_acsf(mol.nuclear_charges, mol.coordinates, \n        gradients=False, **REP_PARAMS)\n\n    gradient = np.zeros((3, mol.natoms, true_rep.shape[0], true_rep.shape[1]))\n\n    for n, coord in enumerate(true_coords):\n        for xyz, x in enumerate(coord):\n\n            temp_coords = deepcopy(true_coords)\n            temp_coords[n,xyz] = x + 2.0 *dx\n\n            (rep, grad) = generate_acsf(mol.nuclear_charges, temp_coords, gradients=True, **REP_PARAMS)\n            gradient[xyz, n] -= rep\n            \n            temp_coords[n,xyz] = x + dx\n            (rep, grad) = generate_acsf(mol.nuclear_charges, temp_coords, gradients=True, **REP_PARAMS)\n            gradient[xyz, n] += 8.0 * rep\n            \n            temp_coords[n,xyz] = x - dx\n            (rep, grad) = generate_acsf(mol.nuclear_charges, temp_coords, gradients=True, **REP_PARAMS)\n            gradient[xyz, n] -= 8.0 * rep\n            \n            temp_coords[n,xyz] = x - 2.0 *dx\n            (rep, grad) = generate_acsf(mol.nuclear_charges, temp_coords, gradients=True, **REP_PARAMS)\n            gradient[xyz, n] += rep\n\n    gradient /= (12 * dx)\n\n    gradient = np.swapaxes(gradient, 0, 1 )\n    gradient = np.swapaxes(gradient, 2, 0 )\n    gradient = np.swapaxes(gradient, 3, 1)\n\n    return gradient\n\n    \ndef test_fchl_acsf():\n    \n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    # mol = Compound(xyz=test_dir+ \"/qm7/0101.xyz\")\n    mol = Compound(xyz=test_dir+ \"/data/hcn.xyz\")\n\n    (repa, anal_grad) = generate_fchl_acsf(mol.nuclear_charges, mol.coordinates, \n        gradients=True,  **REP_PARAMS)\n  \n    # help(generate_fchl_acsf)\n    print(\"ANALYTICAL\")\n    print(anal_grad[0])\n\n    repb = generate_fchl_acsf(mol.nuclear_charges, mol.coordinates, \n        gradients=False, **REP_PARAMS)\n\n    assert np.allclose(repa, repb), \"Error in FCHL-ACSF representation implementation\"\n\n    num_grad = get_fchl_acsf_numgrad(mol)\n    \n    print(\"NUMERICAL\")\n    print(num_grad[0])\n\n    assert np.allclose(anal_grad, num_grad), \"Error in FCHL-ACSF gradient implementation\"\n\n    \ndef test_acsf():\n    \n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    # mol = Compound(xyz=test_dir+ \"/qm7/0101.xyz\")\n    mol = Compound(xyz=test_dir+ \"/data/hcn.xyz\")\n\n    (repa, anal_grad) = generate_acsf(mol.nuclear_charges, mol.coordinates, \n        gradients=True,  **REP_PARAMS)\n  \n    # help(generate_fchl_acsf)\n    print(\"ANALYTICAL\")\n    # print(anal_grad[0])\n\n    repb = generate_acsf(mol.nuclear_charges, mol.coordinates, \n        gradients=False, **REP_PARAMS)\n\n    assert np.allclose(repa, repb), \"Error in FCHL-ACSF representation implementation\"\n\n    num_grad = get_acsf_numgrad(mol)\n    \n    print(\"NUMERICAL\")\n    # print(num_grad[0])\n\n    assert np.allclose(anal_grad, num_grad), \"Error in FCHL-ACSF gradient implementation\"\n\nif __name__ == \"__main__\":\n\n    test_fchl_acsf()\n    test_acsf()\n\n"
  },
  {
    "path": "test/test_arad.py",
    "content": "# MIT License\n#\n# Copyright (c) 2017 Anders Steen Christensen\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\nfrom __future__ import print_function\n\nimport os\nimport sys\nimport time\nimport numpy as np\nimport qml\n\nfrom qml.math import cho_solve\nfrom qml.arad import generate_arad_representation\n\nfrom qml.arad import get_local_kernels_arad\nfrom qml.arad import get_local_symmetric_kernels_arad\n\nfrom qml.arad import get_global_kernels_arad\nfrom qml.arad import get_global_symmetric_kernels_arad\n\nfrom qml.arad import get_atomic_kernels_arad\nfrom qml.arad import get_atomic_symmetric_kernels_arad\n\ndef get_energies(filename):\n    \"\"\" Returns a dictionary with heats of formation for each xyz-file.\n    \"\"\"\n\n    f = open(filename, \"r\")\n    lines = f.readlines()\n    f.close()\n\n    energies = dict()\n\n    for line in lines:\n        tokens = line.split()\n\n        xyz_name = tokens[0]\n        hof = float(tokens[1])\n\n        energies[xyz_name] = hof\n\n    return energies\n\ndef test_arad():\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    # Parse file containing PBE0/def2-TZVP heats of formation and xyz filenames\n    data = get_energies(test_dir + \"/data/hof_qm7.txt\")\n\n    # Generate a list of qml.data.Compound() objects\n    mols = []\n\n    for xyz_file in sorted(data.keys())[:10]:\n\n        # Initialize the qml.data.Compound() objects\n        mol = qml.Compound(xyz=test_dir + \"/qm7/\" + xyz_file)\n\n        # Associate a property (heat of formation) with the object\n        mol.properties = data[xyz_file]\n\n        # This is a Molecular Coulomb matrix sorted by row norm\n\n        mol.representation = generate_arad_representation(mol.coordinates,\n                mol.nuclear_charges)\n        \n        mols.append(mol)\n\n    sigmas = [25.0]\n\n    X1 = np.array([mol.representation for mol in mols])\n\n    K_local_asymm = get_local_kernels_arad(X1, X1, sigmas)\n    K_local_symm = get_local_symmetric_kernels_arad(X1, sigmas)\n\n    assert np.allclose(K_local_symm, K_local_asymm), \"Symmetry error in local kernels\"\n    assert np.invert(np.all(np.isnan(K_local_asymm))), \"ERROR: ARAD local symmetric kernel contains NaN\"\n\n    K_global_asymm = get_global_kernels_arad(X1, X1, sigmas)\n    K_global_symm = get_global_symmetric_kernels_arad(X1, sigmas)\n\n    assert np.allclose(K_global_symm, K_global_asymm), \"Symmetry error in global kernels\"\n    assert np.invert(np.all(np.isnan(K_global_asymm))), \"ERROR: ARAD global symmetric kernel contains NaN\"\n\n    molid = 5\n    X1 = generate_arad_representation(mols[molid].coordinates,\n                mols[molid].nuclear_charges, size = mols[molid].natoms)\n    XA = X1[:mols[molid].natoms]\n\n    K_atomic_asymm = get_atomic_kernels_arad(XA, XA, sigmas)\n    K_atomic_symm = get_atomic_symmetric_kernels_arad(XA, sigmas)\n\n    assert np.allclose(K_atomic_symm, K_atomic_asymm), \"Symmetry error in atomic kernels\"\n    assert np.invert(np.all(np.isnan(K_atomic_asymm))), \"ERROR: ARAD atomic symmetric kernel contains NaN\"\n    \n    K_atomic_asymm = get_atomic_kernels_arad(XA, XA, sigmas)\n\nif __name__ == \"__main__\":\n\n    test_arad()\n"
  },
  {
    "path": "test/test_armp.py",
    "content": "# MIT License\n#\n# Copyright (c) 2018 Silvia Amabilino\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\n\"\"\"\nThis test checks if all the ways of setting up the estimator ARMP work.\n\"\"\"\n\n\nimport numpy as np\nfrom qml.aglaia.aglaia import ARMP\nfrom qml.utils import InputError\nimport glob\nimport os\nimport shutil\n\ndef test_set_representation():\n    \"\"\"\n    This function tests the function _set_representation.\n    \"\"\"\n    try:\n        ARMP(representation_name='slatm', representation_params={'slatm_sigma12': 0.05})\n        raise Exception\n    except InputError:\n        pass\n\n    try:\n        ARMP(representation_name='coulomb_matrix')\n        raise Exception\n    except InputError:\n        pass\n\n    try:\n        ARMP(representation_name='slatm', representation_params={'slatm_alchemy': 0.05})\n        raise Exception\n    except InputError:\n        pass\n\n    parameters = {'slatm_sigma1': 0.07, 'slatm_sigma2': 0.04, 'slatm_dgrid1': 0.02, 'slatm_dgrid2': 0.06,\n                  'slatm_rcut': 5.0, 'slatm_rpower': 7, 'slatm_alchemy': True}\n\n    estimator = ARMP(representation_name='slatm', representation_params=parameters)\n\n    assert estimator.representation_name == 'slatm'\n    assert estimator.slatm_parameters == parameters\n\ndef test_set_properties():\n    \"\"\"\n    This test checks that the set_properties function sets the correct properties.\n    :return:\n    \"\"\"\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    energies = np.loadtxt(test_dir + '/CN_isobutane/prop_kjmol_training.txt',\n                          usecols=[1])\n\n    estimator = ARMP(representation_name='slatm')\n\n    assert estimator.properties == None\n\n    estimator.set_properties(energies)\n\n    assert np.all(estimator.properties == energies)\n\ndef test_set_descriptor():\n    \"\"\"\n    This test checks that the set_descriptor function works as expected.\n    :return:\n    \"\"\"\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    data_incorrect = np.load(test_dir + \"/data/CN_isopent_light_UCM.npz\")\n    data_correct = np.load(test_dir + \"/data/local_slatm_ch4cn_light.npz\")\n    descriptor_correct = data_correct[\"arr_0\"]\n    descriptor_incorrect = data_incorrect[\"arr_0\"]\n\n\n    estimator = ARMP()\n\n    assert estimator.representation == None\n\n    estimator.set_representations(representations=descriptor_correct)\n\n    assert np.all(estimator.representation == descriptor_correct)\n\n    # Pass a descriptor with the wrong shape\n    try:\n        estimator.set_representations(representations=descriptor_incorrect)\n        raise Exception\n    except InputError:\n        pass\n\ndef test_fit_1():\n    \"\"\"\n    This function tests the first way of fitting the descriptor: the data is passed by first creating compounds and then\n    the descriptors are created from the compounds.\n    \"\"\"\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    filenames = glob.glob(test_dir + \"/CN_isobutane/*.xyz\")\n    energies = np.loadtxt(test_dir + '/CN_isobutane/prop_kjmol_training.txt',\n                          usecols=[1])\n    filenames.sort()\n\n    estimator = ARMP(representation_name=\"acsf\")\n    estimator.generate_compounds(filenames[:50])\n    estimator.set_properties(energies[:50])\n    estimator.generate_representation()\n\n    idx = np.arange(0, 50)\n    estimator.fit(idx)\n\ndef test_fit_2():\n    \"\"\"\n    This function tests the second way of fitting the descriptor: the data is passed by storing the compounds in the\n    class.\n    \"\"\"\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    data = np.load(test_dir + \"/data/local_slatm_ch4cn_light.npz\")\n    descriptor = data[\"arr_0\"]\n    classes = data[\"arr_1\"]\n    energies = data[\"arr_2\"]\n\n    estimator = ARMP()\n    estimator.set_representations(representations=descriptor)\n    estimator.set_classes(classes=classes)\n    estimator.set_properties(energies)\n\n    idx = np.arange(0, 100)\n    estimator.fit(idx)\n\ndef test_fit_3():\n    \"\"\"\n    This function tests the thrid way of fitting the descriptor: the data is passed directly to the fit function.\n    \"\"\"\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    data = np.load(test_dir + \"/data/local_slatm_ch4cn_light.npz\")\n    descriptor = data[\"arr_0\"]\n    classes = data[\"arr_1\"]\n    energies = data[\"arr_2\"]\n\n    estimator = ARMP()\n    estimator.fit(x=descriptor, y=energies, classes=classes)\n\ndef test_fit_4():\n    \"\"\"\n    This function tests the second way of fitting the descriptor: the data is passed by storing the compounds in the\n    class.\n    \"\"\"\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    data = np.load(test_dir + \"/data/local_slatm_ch4cn_light.npz\")\n    descriptor = data[\"arr_0\"]\n    classes = data[\"arr_1\"]\n    energies = data[\"arr_2\"]\n\n    estimator = ARMP(tensorboard=True, tensorboard_subdir=\"./tb_test_4\")\n    estimator.set_representations(representations=descriptor)\n    estimator.set_classes(classes=classes)\n    estimator.set_properties(energies)\n\n    idx = np.arange(0, 100)\n    estimator.fit(idx)\n\n    shutil.rmtree(\"./tb_test_4\")\n\ndef test_score_3():\n    \"\"\"\n    This function tests that all the scoring functions work.\n    \"\"\"\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    data = np.load(test_dir + \"/data/local_slatm_ch4cn_light.npz\")\n    descriptor = data[\"arr_0\"]\n    classes = data[\"arr_1\"]\n    energies = data[\"arr_2\"]\n\n    estimator_1 = ARMP(scoring_function='mae')\n    estimator_1.fit(x=descriptor, y=energies, classes=classes)\n    estimator_1.score(x=descriptor, y=energies, classes=classes)\n\n    estimator_2 = ARMP(scoring_function='r2')\n    estimator_2.fit(x=descriptor, y=energies, classes=classes)\n    estimator_2.score(x=descriptor, y=energies, classes=classes)\n\n    estimator_3 = ARMP(scoring_function='rmse')\n    estimator_3.fit(x=descriptor, y=energies, classes=classes)\n    estimator_3.score(x=descriptor, y=energies, classes=classes)\n\ndef test_predict_3():\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    data = np.load(test_dir + \"/data/local_slatm_ch4cn_light.npz\")\n    descriptor = data[\"arr_0\"]\n    classes = data[\"arr_1\"]\n    energies = data[\"arr_2\"]\n\n    estimator = ARMP()\n    estimator.fit(x=descriptor, y=energies, classes=classes)\n    energies_pred = estimator.predict(x=descriptor, classes=classes)\n\n    assert energies.shape == energies_pred.shape\n\ndef test_predict_fromxyz():\n    \"\"\"\n    This test checks that the predictions from the \"predict\" and the \"predict_from_xyz\" functions are the same.\n    It also checks that if the model is saved, when the model is reloaded the predictions are still the same.\n    \"\"\"\n\n    xyz = np.array([[[0, 1, 0], [0, 1, 1], [1, 0, 1]],\n           [[1, 2, 2], [3, 1, 2], [1, 3, 4]],\n           [[4, 1, 2], [0.5, 5, 6], [-1, 2, 3]]])\n    zs = np.array([[1, 2, 3],\n          [1, 2, 3],\n          [1, 2, 3]])\n\n    ene_true = np.array([0.5, 0.9, 1.0])\n\n    acsf_param = {\"nRs2\": 5, \"nRs3\": 5, \"nTs\": 5, \"rcut\": 5, \"acut\": 5, \"zeta\": 220.127, \"eta\": 30.8065}\n    estimator = ARMP(iterations=10, l1_reg=0.0001, l2_reg=0.005, learning_rate=0.0005, representation_name='acsf',\n                     representation_params=acsf_param)\n\n    estimator.set_properties(ene_true)\n    estimator.generate_representation(xyz, zs)\n\n    idx = list(range(xyz.shape[0]))\n\n    estimator.fit(idx)\n\n    pred1 = estimator.predict(idx)\n    pred2 = estimator.predict_from_xyz(xyz, zs)\n\n    assert np.all(np.isclose(pred1, pred2, rtol=1.e-5))\n\n    estimator.save_nn(save_dir=\"temp\")\n\n    new_estimator = ARMP(iterations=10, l1_reg=0.0001, l2_reg=0.005, learning_rate=0.0005, representation_name='acsf',\n                         representation_params=acsf_param)\n\n    new_estimator.load_nn(save_dir=\"temp\")\n\n    new_estimator.set_properties(ene_true)\n    new_estimator.generate_representation(xyz, zs)\n\n    pred3 = new_estimator.predict(idx)\n    pred4 = new_estimator.predict_from_xyz(xyz, zs)\n\n    shutil.rmtree(\"temp\")\n\n    assert np.all(np.isclose(pred3, pred4, rtol=1.e-5))\n    assert np.all(np.isclose(pred1, pred3, rtol=1.e-5))\n\ndef test_retraining():\n    xyz = np.array([[[0, 1, 0], [0, 1, 1], [1, 0, 1]],\n                    [[1, 2, 2], [3, 1, 2], [1, 3, 4]],\n                    [[4, 1, 2], [0.5, 5, 6], [-1, 2, 3]]])\n    zs = np.array([[1, 2, 3],\n                   [1, 2, 3],\n                   [1, 2, 3]])\n\n    ene_true = np.array([0.5, 0.9, 1.0])\n\n    acsf_param = {\"nRs2\": 5, \"nRs3\": 5, \"nTs\": 5, \"rcut\": 5, \"acut\": 5, \"zeta\": 220.127, \"eta\": 30.8065}\n    estimator = ARMP(iterations=10, l1_reg=0.0001, l2_reg=0.005, learning_rate=0.0005, representation_name='acsf',\n                     representation_params=acsf_param)\n\n    estimator.set_properties(ene_true)\n    estimator.generate_representation(xyz, zs)\n\n    idx = list(range(xyz.shape[0]))\n\n    estimator.fit(idx)\n    estimator.save_nn(save_dir=\"temp\")\n\n    pred1 = estimator.predict(idx)\n\n    estimator.loaded_model = True\n\n    estimator.fit(idx)\n\n    pred2 = estimator.predict(idx)\n\n    new_estimator = ARMP(iterations=10, l1_reg=0.0001, l2_reg=0.005, learning_rate=0.0005, representation_name='acsf',\n                         representation_params=acsf_param)\n    new_estimator.set_properties(ene_true)\n    new_estimator.generate_representation(xyz, zs)\n\n    new_estimator.load_nn(\"temp\")\n\n    pred3 = new_estimator.predict(idx)\n\n    new_estimator.fit(idx)\n\n    pred4 = new_estimator.predict(idx)\n\n    assert np.all(np.isclose(pred1, pred3, rtol=1.e-5))\n    assert np.all(np.isclose(pred2, pred4, rtol=1.e-5))\n\n    shutil.rmtree(\"temp\")\n\nif __name__ == \"__main__\":\n    test_set_representation()\n    test_set_properties()\n    test_set_descriptor()\n    test_fit_1()\n    test_fit_2()\n    test_fit_3()\n    test_fit_4()\n    test_score_3()\n    test_predict_3()\n    test_predict_fromxyz()\n    test_retraining()\n"
  },
  {
    "path": "test/test_compound.py",
    "content": "# MIT License\n#\n# Copyright (c) 2018 Anders Steen Christensen\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\nfrom __future__ import print_function\n\nimport os\n\nfrom qml import Compound\nimport numpy as np\n\ndef compare_lists(a, b):\n    for pair in zip(a,b):\n        if pair[0] != pair[1]:\n            return False\n    return True\n\ndef test_compound():\n\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n    c = Compound(xyz=test_dir + \"/data/compound_test.xyz\")\n    \n    ref_atomtypes = ['C', 'Cl', 'Br', 'H', 'H']\n    ref_charges = [ 6, 17, 35,  1 , 1]\n\n    assert compare_lists(ref_atomtypes, c.atomtypes), \"Failed parsing atomtypes\"\n    assert compare_lists(ref_charges, c.nuclear_charges), \"Failed parsing nuclear_charges\"\n   \n    # Test extended xyz\n    c2 = Compound(xyz=test_dir + \"/data/compound_test.exyz\")\n    \n    ref_atomtypes = ['C', 'Cl', 'Br', 'H', 'H']\n    ref_charges = [ 6, 17, 35,  1 , 1]\n\n    assert compare_lists(ref_atomtypes, c2.atomtypes), \"Failed parsing atomtypes\"\n    assert compare_lists(ref_charges, c2.nuclear_charges), \"Failed parsing nuclear_charges\"\n\n    # Test extended xyz from a file pointer rather than a filename\n    with open(test_dir + \"/data/compound_test.exyz\") as fp:\n        c3 = Compound(xyz=fp)\n\n    assert compare_lists(ref_atomtypes, c3.atomtypes), \"Failed parsing atomtypes\"\n    assert compare_lists(ref_charges, c3.nuclear_charges), \"Failed parsing nuclear_charges\"\n    \n\nif __name__ == \"__main__\":\n\n    test_compound()\n"
  },
  {
    "path": "test/test_distance.py",
    "content": "# MIT License\n#\n# Copyright (c) 2017 Anders Steen Christensen\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\nfrom __future__ import print_function\n\nimport numpy as np\n\nfrom qml.kernels.distance import *\n\n\ndef test_manhattan():\n\n    nfeatures = 5\n    n1 = 7\n    n2 = 9\n\n    v1 = np.random.random((n1, nfeatures))\n    v2 = np.random.random((n2, nfeatures))\n\n    D = manhattan_distance(v1, v2)\n\n    Dtest = np.zeros((n1, n2))\n\n    for i in range(n1):\n        for j in range(n2):\n            for k in range(nfeatures):\n                Dtest[i,j] += abs(v1[i, k] - v2[j, k])\n\n    assert np.allclose(D, Dtest), \"Error in manhattan distance\"\n\ndef test_l2():\n\n    nfeatures = 5\n    n1 = 7\n    n2 = 9\n\n    v1 = np.random.random((n1, nfeatures))\n    v2 = np.random.random((n2, nfeatures))\n\n    D = l2_distance(v1, v2)\n\n    Dtest = np.zeros((n1, n2))\n\n    for i in range(n1):\n        for j in range(n2):\n            for k in range(nfeatures):\n                Dtest[i,j] += (v1[i, k] - v2[j, k])**2\n\n    np.sqrt(Dtest, out=Dtest)\n\n    assert np.allclose(D, Dtest), \"Error in l2 distance\"\n\ndef test_p():\n\n    nfeatures = 5\n    n1 = 7\n    n2 = 9\n\n    v1 = np.random.random((n1, nfeatures))\n    v2 = np.random.random((n2, nfeatures))\n\n    D = p_distance(v1, v2, 3)\n\n\n    Dtest = np.zeros((n1, n2))\n\n    for i in range(n1):\n        for j in range(n2):\n            for k in range(nfeatures):\n                Dtest[i,j] += abs(v1[i, k] - v2[j, k])**3\n\n    Dtest = Dtest**(1.0/3)\n\n    assert np.allclose(D, Dtest), \"Error in p-distance\"\n\n    Dfloat = p_distance(v1, v2, 3.0)\n    assert np.allclose(D, Dfloat), \"Floatingpoint Error in p-distance\"\n\nif __name__ == \"__main__\":\n    test_manhattan()\n    test_l2()\n    test_p()\n"
  },
  {
    "path": "test/test_energy_krr_atomic_cmat.py",
    "content": "# MIT License\n#\n# Copyright (c) 2017 Anders Steen Christensen\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\nfrom __future__ import print_function\n\nimport os\nimport numpy as np\n\nimport qml\n\nfrom qml.kernels import laplacian_kernel\nfrom qml.math import cho_solve\n\nfrom qml.representations import get_slatm_mbtypes\n\nfrom qml.kernels import get_local_kernels_gaussian\nfrom qml.kernels import get_local_kernels_laplacian\n\nfrom qml.kernels.wrappers import get_atomic_kernels_gaussian, get_atomic_kernels_laplacian\n\ndef get_energies(filename):\n    \"\"\" Returns a dictionary with heats of formation for each xyz-file.\n    \"\"\"\n\n    f = open(filename, \"r\")\n    lines = f.readlines()\n    f.close()\n\n    energies = dict()\n\n    for line in lines:\n        tokens = line.split()\n\n        xyz_name = tokens[0]\n        hof = float(tokens[1])\n\n        energies[xyz_name] = hof\n\n    return energies\n\ndef test_krr_gaussian_local_cmat():\n\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    # Parse file containing PBE0/def2-TZVP heats of formation and xyz filenames\n    data = get_energies(test_dir + \"/data/hof_qm7.txt\")\n\n    # Generate a list of qml.Compound() objects\"\n    mols = []\n\n\n    for xyz_file in sorted(data.keys())[:1000]:\n\n        # Initialize the qml.Compound() objects\n        mol = qml.Compound(xyz=test_dir + \"/qm7/\" + xyz_file)\n\n        # Associate a property (heat of formation) with the object\n        mol.properties = data[xyz_file]\n\n        # This is a Molecular Coulomb matrix sorted by row norm\n        mol.generate_atomic_coulomb_matrix(size=23, sorting=\"row-norm\")\n\n        mols.append(mol)\n\n    # Shuffle molecules\n    np.random.seed(666)\n    np.random.shuffle(mols)\n\n    # Make training and test sets\n    n_test  = 100\n    n_train = 200\n\n    training = mols[:n_train]\n    test  = mols[-n_test:]\n\n    X = np.concatenate([mol.representation for mol in training])\n    Xs = np.concatenate([mol.representation for mol in test])\n\n    N = np.array([mol.natoms for mol in training])\n    Ns = np.array([mol.natoms for mol in test])\n\n    # List of properties\n    Y = np.array([mol.properties for mol in training])\n    Ys = np.array([mol.properties for mol in test])\n\n    # Set hyper-parameters\n    sigma = 724.0\n    llambda = 10**(-6.5)\n\n    K = get_local_kernels_gaussian(X, X, N, N, [sigma])[0]\n    assert np.allclose(K, K.T), \"Error in local Gaussian kernel symmetry\"\n\n    K_test = np.loadtxt(test_dir + \"/data/K_local_gaussian.txt\")\n    assert np.allclose(K, K_test), \"Error in local Gaussian kernel (vs. reference)\"\n\n    K_test = get_atomic_kernels_gaussian(training, training, [sigma])[0]\n    assert np.allclose(K, K_test), \"Error in local Gaussian kernel (vs. wrapper)\"\n\n    # Solve alpha\n    K[np.diag_indices_from(K)] += llambda\n    alpha = cho_solve(K,Y)\n\n    # Calculate prediction kernel\n    Ks = get_local_kernels_gaussian(Xs, X, Ns, N, [sigma])[0]\n\n    Ks_test = np.loadtxt(test_dir + \"/data/Ks_local_gaussian.txt\")\n    # Somtimes a few coulomb matrices differ because of parallel sorting and numerical error\n    # Allow up to 5 molecules to differ from the supplied reference.\n    differences_count = len(set(np.where(Ks - Ks_test > 1e-7)[0]))\n    assert differences_count < 5, \"Error in local Laplacian kernel (vs. reference)\"\n    # assert np.allclose(Ks, Ks_test), \"Error in local Gaussian kernel (vs. reference)\"\n\n    Ks_test = get_atomic_kernels_gaussian(test, training, [sigma])[0]\n    assert np.allclose(Ks, Ks_test), \"Error in local Gaussian kernel (vs. wrapper)\"\n\n    Yss = np.dot(Ks, alpha)\n\n    mae = np.mean(np.abs(Ys - Yss))\n    print(mae)\n    assert abs(19.0 - mae) < 1.0, \"Error in local Gaussian kernel-ridge regression\"\n\ndef test_krr_laplacian_local_cmat():\n\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    # Parse file containing PBE0/def2-TZVP heats of formation and xyz filenames\n    data = get_energies(test_dir + \"/data/hof_qm7.txt\")\n\n    # Generate a list of qml.data.Compound() objects\"\n    mols = []\n\n\n    for xyz_file in sorted(data.keys())[:1000]:\n\n        # Initialize the qml.Compound() objects\n        mol = qml.Compound(xyz=test_dir + \"/qm7/\" + xyz_file)\n\n        # Associate a property (heat of formation) with the object\n        mol.properties = data[xyz_file]\n\n        # This is a Molecular Coulomb matrix sorted by row norm\n        mol.generate_atomic_coulomb_matrix(size=23, sorting=\"row-norm\")\n\n        mols.append(mol)\n\n    # Shuffle molecules\n    np.random.seed(666)\n    np.random.shuffle(mols)\n\n    # Make training and test sets\n    n_test  = 100\n    n_train = 200\n\n    training = mols[:n_train]\n    test  = mols[-n_test:]\n\n    X = np.concatenate([mol.representation for mol in training])\n    Xs = np.concatenate([mol.representation for mol in test])\n\n    N = np.array([mol.natoms for mol in training])\n    Ns = np.array([mol.natoms for mol in test])\n\n    # List of properties\n    Y = np.array([mol.properties for mol in training])\n    Ys = np.array([mol.properties for mol in test])\n\n    # Set hyper-parameters\n    sigma = 10**(3.6)\n    llambda = 10**(-12.0)\n\n    K = get_local_kernels_laplacian(X, X, N, N, [sigma])[0]\n    assert np.allclose(K, K.T), \"Error in local Laplacian kernel symmetry\"\n\n    K_test = np.loadtxt(test_dir + \"/data/K_local_laplacian.txt\")\n    assert np.allclose(K, K_test), \"Error in local Laplacian kernel (vs. reference)\"\n\n    K_test = get_atomic_kernels_laplacian(training, training, [sigma])[0]\n    assert np.allclose(K, K_test), \"Error in local Laplacian kernel (vs. wrapper)\"\n\n    # Solve alpha\n    K[np.diag_indices_from(K)] += llambda\n    alpha = cho_solve(K,Y)\n\n    # Calculate prediction kernel\n    Ks = get_local_kernels_laplacian(Xs, X, Ns, N, [sigma])[0]\n\n\n    Ks_test = np.loadtxt(test_dir + \"/data/Ks_local_laplacian.txt\")\n\n    # Somtimes a few coulomb matrices differ because of parallel sorting and numerical error\n    # Allow up to 5 molecules to differ from the supplied reference.\n    differences_count = len(set(np.where(Ks - Ks_test > 1e-7)[0]))\n    assert differences_count < 5, \"Error in local Laplacian kernel (vs. reference)\"\n\n    Ks_test = get_atomic_kernels_laplacian(test, training, [sigma])[0]\n    assert np.allclose(Ks, Ks_test), \"Error in local Laplacian kernel (vs. wrapper)\"\n\n    Yss = np.dot(Ks, alpha)\n\n    mae = np.mean(np.abs(Ys - Yss))\n    assert abs(8.7 - mae) < 1.0, \"Error in local Laplacian kernel-ridge regression\"\n\nif __name__ == \"__main__\":\n\n    test_krr_gaussian_local_cmat()\n    test_krr_laplacian_local_cmat()\n"
  },
  {
    "path": "test/test_energy_krr_bob.py",
    "content": "# MIT License\n#\n# Copyright (c) 2017 Anders Steen Christensen\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\nfrom __future__ import print_function\n\nimport os\nimport numpy as np\n\nimport qml\n\nfrom qml.kernels import laplacian_kernel\nfrom qml.math import cho_solve\nfrom qml.representations import get_slatm_mbtypes\n\n\ndef get_energies(filename):\n    \"\"\" Returns a dictionary with heats of formation for each xyz-file.\n    \"\"\"\n\n    f = open(filename, \"r\")\n    lines = f.readlines()\n    f.close()\n\n    energies = dict()\n\n    for line in lines:\n        tokens = line.split()\n\n        xyz_name = tokens[0]\n        hof = float(tokens[1])\n\n        energies[xyz_name] = hof\n\n    return energies\n\ndef test_krr_bob():\n\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    # Parse file containing PBE0/def2-TZVP heats of formation and xyz filenames\n    data = get_energies(test_dir + \"/data/hof_qm7.txt\")\n\n    # Generate a list of qml.data.Compound() objects\n    mols = []\n\n    for xyz_file in sorted(data.keys())[:1000]:\n\n        # Initialize the qml.Compound() objects\n        mol = qml.Compound(xyz=test_dir + \"/qm7/\" + xyz_file)\n\n        # Associate a property (heat of formation) with the object\n        mol.properties = data[xyz_file]\n\n        # This is a Molecular Coulomb matrix sorted by row norm\n        mol.generate_bob()\n\n        mols.append(mol)\n\n    # Shuffle molecules\n    np.random.seed(666)\n    np.random.shuffle(mols)\n\n    # Make training and test sets\n    n_test  = 300\n    n_train = 700\n\n    training = mols[:n_train]\n    test  = mols[-n_test:]\n\n    # List of representations\n    X  = np.array([mol.representation for mol in training])\n    Xs = np.array([mol.representation for mol in test])\n\n    # List of properties\n    Y = np.array([mol.properties for mol in training])\n    Ys = np.array([mol.properties for mol in test])\n\n    # Set hyper-parameters\n    sigma = 26214.40\n    llambda = 1e-10\n\n    # Generate training Kernel\n    K = laplacian_kernel(X, X, sigma)\n\n    # Solve alpha\n    K[np.diag_indices_from(K)] += llambda\n    alpha = cho_solve(K,Y)\n\n    # Calculate prediction kernel\n    Ks = laplacian_kernel(X, Xs, sigma)\n    Yss = np.dot(Ks.transpose(), alpha)\n\n    mae = np.mean(np.abs(Ys - Yss))\n    print(mae)\n    assert mae < 2.6, \"ERROR: Too high MAE!\"\n\nif __name__ == \"__main__\":\n\n    test_krr_bob()\n"
  },
  {
    "path": "test/test_energy_krr_cmat.py",
    "content": "# MIT License\n#\n# Copyright (c) 2017 Anders Steen Christensen\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\nfrom __future__ import print_function\n\nimport os\nimport numpy as np\n\nimport qml\n\nfrom qml.kernels import laplacian_kernel\nfrom qml.math import cho_solve\nfrom qml.representations import get_slatm_mbtypes\n\n\ndef get_energies(filename):\n    \"\"\" Returns a dictionary with heats of formation for each xyz-file.\n    \"\"\"\n\n    f = open(filename, \"r\")\n    lines = f.readlines()\n    f.close()\n\n    energies = dict()\n\n    for line in lines:\n        tokens = line.split()\n\n        xyz_name = tokens[0]\n        hof = float(tokens[1])\n\n        energies[xyz_name] = hof\n\n    return energies\n\ndef test_krr_cmat():\n\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    # Parse file containing PBE0/def2-TZVP heats of formation and xyz filenames\n    data = get_energies(test_dir + \"/data/hof_qm7.txt\")\n\n    # Generate a list of qml.data.Compound() objects\n    mols = []\n\n    for xyz_file in sorted(data.keys())[:1000]:\n\n        # Initialize the qml.Compound() objects\n        mol = qml.Compound(xyz=test_dir + \"/qm7/\" + xyz_file)\n\n        # Associate a property (heat of formation) with the object\n        mol.properties = data[xyz_file]\n\n        # This is a Molecular Coulomb matrix sorted by row norm\n        mol.generate_coulomb_matrix(size=23, sorting=\"row-norm\")\n\n        mols.append(mol)\n\n    # Shuffle molecules\n    np.random.seed(666)\n    np.random.shuffle(mols)\n\n    # Make training and test sets\n    n_test  = 300\n    n_train = 700\n\n    training = mols[:n_train]\n    test  = mols[-n_test:]\n\n    # List of representations\n    X  = np.array([mol.representation for mol in training])\n    Xs = np.array([mol.representation for mol in test])\n\n    # List of properties\n    Y = np.array([mol.properties for mol in training])\n    Ys = np.array([mol.properties for mol in test])\n\n    # Set hyper-parameters\n    sigma = 10**(4.2)\n    llambda = 10**(-10.0)\n\n    # Generate training Kernel\n    K = laplacian_kernel(X, X, sigma)\n\n    # Solve alpha\n    K[np.diag_indices_from(K)] += llambda\n    alpha = cho_solve(K,Y)\n\n    # Calculate prediction kernel\n    Ks = laplacian_kernel(X, Xs, sigma)\n    Yss = np.dot(Ks.transpose(), alpha)\n\n    mae = np.mean(np.abs(Ys - Yss))\n\n    assert mae < 6.0, \"ERROR: Too high MAE!\"\n\nif __name__ == \"__main__\":\n\n    test_krr_cmat()\n"
  },
  {
    "path": "test/test_fchl_acsf.py",
    "content": "# MIT License\n#\n# Copyright (c) 2019 Anders S. Christensen\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\n\"\"\"\nThis file contains tests for the atom centred symmetry function module.\n\"\"\"\nfrom __future__ import print_function\nimport os\nfrom copy import deepcopy\nimport numpy as np\nnp.set_printoptions(linewidth=666, edgeitems=10)\nimport qml\nfrom qml import Compound\nfrom qml.representations import generate_fchl_acsf\n\nREP_PARAMS = dict()\nREP_PARAMS[\"elements\"] = [1, 6, 7]\n\n\ndef get_acsf_numgrad(mol, dx=1e-5):\n\n    true_coords = deepcopy(mol.coordinates)\n\n    true_rep = generate_fchl_acsf(mol.nuclear_charges, mol.coordinates, \n        gradients=False, **REP_PARAMS)\n\n    gradient = np.zeros((3, mol.natoms, true_rep.shape[0], true_rep.shape[1]))\n\n    for n, coord in enumerate(true_coords):\n        for xyz, x in enumerate(coord):\n\n            temp_coords = deepcopy(true_coords)\n            temp_coords[n,xyz] = x + 2.0 *dx\n\n            (rep, grad) = generate_fchl_acsf(mol.nuclear_charges, temp_coords, gradients=True, **REP_PARAMS)\n            gradient[xyz, n] -= rep\n            \n            temp_coords[n,xyz] = x + dx\n            (rep, grad) = generate_fchl_acsf(mol.nuclear_charges, temp_coords, gradients=True, **REP_PARAMS)\n            gradient[xyz, n] += 8.0 * rep\n            \n            temp_coords[n,xyz] = x - dx\n            (rep, grad) = generate_fchl_acsf(mol.nuclear_charges, temp_coords, gradients=True, **REP_PARAMS)\n            gradient[xyz, n] -= 8.0 * rep\n            \n            temp_coords[n,xyz] = x - 2.0 *dx\n            (rep, grad) = generate_fchl_acsf(mol.nuclear_charges, temp_coords, gradients=True, **REP_PARAMS)\n            gradient[xyz, n] += rep\n\n    gradient /= (12 * dx)\n\n    gradient = np.swapaxes(gradient, 0, 1 )\n    gradient = np.swapaxes(gradient, 2, 0 )\n    gradient = np.swapaxes(gradient, 3, 1)\n\n    return gradient\n\n    \ndef test_fchl_acsf():\n    \n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    mol = Compound(xyz=test_dir+\"/qm7/0101.xyz\")\n\n    (repa, anal_grad) = generate_fchl_acsf(mol.nuclear_charges, mol.coordinates, \n        gradients=True, **REP_PARAMS)\n    \n    repb = generate_fchl_acsf(mol.nuclear_charges, mol.coordinates, \n        gradients=False, **REP_PARAMS)\n\n    assert np.allclose(repa, repb), \"Error in FCHL-ACSF representation implementation\"\n\n    num_grad = get_acsf_numgrad(mol)\n\n    assert np.allclose(anal_grad, num_grad), \"Error in FCHL-ACSF gradient implementation\"\n\n\nif __name__ == \"__main__\":\n\n    test_fchl_acsf()\n\n"
  },
  {
    "path": "test/test_fchl_acsf_energy.py",
    "content": "# MIT License\n#\n# Copyright (c) 2017 Anders Steen Christensen\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\nfrom __future__ import print_function\n\nimport sys\n\nimport os\nimport numpy as np\n\nnp.set_printoptions(linewidth=666)\n\nimport qml\n\nfrom qml.math import cho_solve\n\nfrom qml.representations import generate_fchl_acsf\n\nfrom qml.kernels import get_local_kernel\nfrom qml.kernels import get_local_symmetric_kernel\n\nfrom time import time\n\ndef get_energies(filename):\n    \"\"\" Returns a dictionary with heats of formation for each xyz-file.\n    \"\"\"\n\n    f = open(filename, \"r\")\n    lines = f.readlines()\n    f.close()\n\n    energies = dict()\n\n    for line in lines:\n        tokens = line.split()\n\n        xyz_name = tokens[0]\n        hof = float(tokens[1])\n\n        energies[xyz_name] = hof\n\n    return energies\n\ndef test_energy():\n\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    # Parse file containing PBE0/def2-TZVP heats of formation and xyz filenames\n    data = get_energies(test_dir + \"/data/hof_qm7.txt\")\n\n    # Generate a list of qml.data.Compound() objects\n    mols = []\n\n    Qall = []\n    for xyz_file in sorted(data.keys())[:1000]:\n\n        # Initialize the qml.data.Compound() objects\n        mol = qml.Compound(xyz=test_dir + \"/qm7/\" + xyz_file)\n\n        # Associate a property (heat of formation) with the object\n        mol.properties = data[xyz_file]\n\n        mol.representation = generate_fchl_acsf(mol.nuclear_charges, mol.coordinates, gradients=False, pad=27)\n\n        Qall.append(mol.nuclear_charges)\n\n        mols.append(mol)\n\n    # Shuffle molecules\n    np.random.seed(666)\n    np.random.shuffle(mols)\n\n    # Make training and test sets\n    n_test  = 99\n    n_train = 101\n\n    training = mols[:n_train]\n    test  = mols[-n_test:]\n    training_indexes = list(range(n_train))\n    test_indexes = list(range(n_train, n_train+n_test))\n\n    # List of representations\n    X  = np.array([mol.representation for mol in training])\n    Xs = np.array([mol.representation for mol in test])\n    Xall = np.array([mol.representation for mol in training + test])\n\n    Q  = np.array([mol.nuclear_charges for mol in training])\n    Qs = np.array([mol.nuclear_charges for mol in test])\n    Qall = np.array([mol.nuclear_charges for mol in training + test])\n\n    # List of properties\n    Y = np.array([mol.properties for mol in training])\n    Ys = np.array([mol.properties for mol in test])\n\n    # Set hyper-parameters\n    sigma = 3.0\n    llambda = 1e-10\n\n    K = get_local_symmetric_kernel(X, Q, sigma)\n\n    # Solve alpha\n    alpha = cho_solve(K,Y, l2reg=llambda)\n\n    # Calculate test kernel\n    Ks = get_local_kernel(X, Xs, Q, Qs, sigma)\n\n    # Calculate test prediction kernel\n    Ks = get_local_kernel(X, Xs, Q, Qs, sigma)\n    Yss = np.dot(Ks, alpha)\n\n    mae = np.mean(np.abs(Ys - Yss))\n    assert mae < 4.0, \"ERROR: Too high MAE!\"\n    \n\nif __name__ == \"__main__\":\n\n    test_energy()\n"
  },
  {
    "path": "test/test_fchl_acsf_forces.py",
    "content": "#!/usr/bin/env python3\nfrom __future__ import print_function\n\n\nfrom time import time\nimport ast\n\nimport qml\nfrom qml.math import cho_solve\nfrom qml.math import svd_solve\nfrom qml.math import qrlq_solve\n\nfrom qml.representations import generate_fchl_acsf\n\nfrom qml.kernels import get_local_kernels_gaussian\nfrom qml.kernels import get_atomic_local_gradient_kernel\nfrom qml.kernels import get_atomic_local_kernel\nfrom qml.kernels import get_local_kernel\nfrom qml.kernels import get_gdml_kernel\nfrom qml.kernels import get_symmetric_gdml_kernel\nfrom qml.kernels import get_local_gradient_kernel\nfrom qml.kernels import get_gp_kernel\nfrom qml.kernels import get_symmetric_gp_kernel\n\nimport scipy\nimport scipy.stats\n\nimport ast\n\nimport os\n\nfrom copy import deepcopy\n\nimport numpy as np\nimport pandas as pd\nnp.set_printoptions(linewidth=999, edgeitems=10, suppress=True)\n\nimport csv\n\nTRAINING = 7\nTEST     = 5\nVALID    = 3\n\nELEMENTS = [1, 6, 7, 8]\n\nCUT_DISTANCE = 8.0\n\nTEST_DIR = os.path.dirname(os.path.realpath(__file__))\n\nDF_TRAIN = pd.read_csv(TEST_DIR+\"/data/force_train.csv\", delimiter=\";\").head(TRAINING)\nDF_VALID = pd.read_csv(TEST_DIR+\"/data/force_valid.csv\", delimiter=\";\").head(VALID)\nDF_TEST  = pd.read_csv(TEST_DIR+\"/data/force_test.csv\", delimiter=\";\").head(TEST)\nprint(TRAINING, TEST, VALID)\n\nSIGMA = 21.2\n\nLAMBDA_ENERGY = 1e-6\nLAMBDA_FORCE = 1e-6\n\nnp.random.seed(666)\n\n\ndef get_reps(df):\n\n    x = []\n    f = []\n    e = []\n    disp_x = []\n    q = []\n\n    max_atoms = 27\n\n    for i in range(len(df)):\n\n        coordinates = np.array(ast.literal_eval(df[\"coordinates\"][i]))\n        nuclear_charges = np.array(ast.literal_eval(df[\"nuclear_charges\"][i]), dtype=np.int32)\n        atomtypes = df[\"atomtypes\"][i]\n\n        force = np.array(ast.literal_eval(df[\"forces\"][i]))\n        energy = float(df[\"atomization_energy\"][i])\n\n        (x1, dx1) = generate_fchl_acsf(nuclear_charges, coordinates,\n               gradients=True, pad=max_atoms)\n\n        x.append(x1)\n        f.append(force)\n        e.append(energy)\n\n        disp_x.append(dx1)\n        q.append(nuclear_charges)\n\n    e = np.array(e)\n    # e -= np.mean(e)# - 10 #\n\n    f = np.array(f)\n    f *= -1\n    x = np.array(x)\n\n    return x, f, e, np.array(disp_x), q\n\n\ndef test_fchl_acsf_operator():\n\n    print(\"Representations ...\")\n    X, F, E, dX, Q = get_reps(DF_TRAIN)\n    Xs, Fs, Es, dXs, Qs = get_reps(DF_TEST)\n    Xv, Fv, Ev, dXv, Qv = get_reps(DF_VALID)\n\n    F = np.concatenate(F)\n    Fs = np.concatenate(Fs)\n    Fv = np.concatenate(Fv)\n\n    Y = np.concatenate((E, F.flatten()))\n\n    print(\"Kernels ...\")\n    Kte = get_atomic_local_kernel(X, X,  Q, Q,  SIGMA)\n    Kse = get_atomic_local_kernel(X, Xs, Q, Qs, SIGMA)\n    Kve = get_atomic_local_kernel(X, Xv, Q, Qv, SIGMA)\n\n    Kt = get_atomic_local_gradient_kernel(X, X,  dX,  Q, Q,  SIGMA)\n    Ks = get_atomic_local_gradient_kernel(X, Xs, dXs, Q, Qs, SIGMA)\n    Kv = get_atomic_local_gradient_kernel(X, Xv, dXv, Q, Qv, SIGMA)\n\n    C = np.concatenate((Kte, Kt))\n\n    print(\"Alphas operator ...\")\n    alpha = svd_solve(C, Y, rcond=1e-11)\n    # alpha = qrlq_solve(C, Y)\n\n    eYt = np.dot(Kte, alpha)\n    eYs = np.dot(Kse, alpha)\n    eYv = np.dot(Kve, alpha)\n\n    fYt = np.dot(Kt, alpha)\n    fYs = np.dot(Ks, alpha)\n    fYv = np.dot(Kv, alpha)\n\n\n    print(\"===============================================================================================\")\n    print(\"====  OPERATOR, FORCE + ENERGY  ===============================================================\")\n    print(\"===============================================================================================\")\n\n    slope, intercept, r_value, p_value, std_err = scipy.stats.linregress(E, eYt)\n    print(\"TRAINING ENERGY   MAE = %10.4f  slope = %10.4f  intercept = %10.4f  r^2 = %9.6f\" % \\\n            (np.mean(np.abs(E - eYt)), slope, intercept, r_value ))\n\n    slope, intercept, r_value, p_value, std_err = scipy.stats.linregress(F.flatten(), fYt.flatten())\n    print(\"TRAINING FORCE    MAE = %10.4f  slope = %10.4f  intercept = %10.4f  r^2 = %9.6f\" % \\\n             (np.mean(np.abs(F.flatten() - fYt.flatten())), slope, intercept, r_value ))\n\n    slope, intercept, r_value, p_value, std_err = scipy.stats.linregress(Es.flatten(), eYs.flatten())\n    print(\"TEST     ENERGY   MAE = %10.4f  slope = %10.4f  intercept = %10.4f  r^2 = %9.6f\" % \\\n            (np.mean(np.abs(Es - eYs)), slope, intercept, r_value ))\n\n    slope, intercept, r_value, p_value, std_err = scipy.stats.linregress(Fs.flatten(), fYs.flatten())\n    print(\"TEST     FORCE    MAE = %10.4f  slope = %10.4f  intercept = %10.4f  r^2 = %9.6f\" % \\\n            (np.mean(np.abs(Fs.flatten() - fYs.flatten())), slope, intercept, r_value ))\n\n    slope, intercept, r_value, p_value, std_err = scipy.stats.linregress(Ev.flatten(), eYv.flatten())\n    print(\"VALID    ENERGY   MAE = %10.4f  slope = %10.4f  intercept = %10.4f  r^2 = %9.6f\" % \\\n            (np.mean(np.abs(Ev - eYv)), slope, intercept, r_value ))\n\n    slope, intercept, r_value, p_value, std_err = scipy.stats.linregress(Fv.flatten(), fYv.flatten())\n    print(\"VALID    FORCE    MAE = %10.4f  slope = %10.4f  intercept = %10.4f  r^2 = %9.6f\" % \\\n            (np.mean(np.abs(Fv.flatten() - fYv.flatten())), slope, intercept, r_value ))\n\n\ndef test_fchl_acsf_gaussian_process():\n\n    print(\"Representations ...\")\n    X , F , E , dX,  Q  = get_reps(DF_TRAIN)\n    Xs, Fs, Es, dXs, Qs = get_reps(DF_TEST)\n    Xv, Fv, Ev, dXv, Qv = get_reps(DF_VALID)\n\n    F  = np.concatenate(F)\n    Fs = np.concatenate(Fs)\n    Fv = np.concatenate(Fv)\n\n    print(\"Kernels ...\")\n    Kt_gp = get_symmetric_gp_kernel(X, dX, Q, SIGMA)\n    Ks_gp = get_gp_kernel(X, Xs, dX, dXs, Q, Qs, SIGMA)\n    Kv_gp = get_gp_kernel(X, Xv, dX, dXv, Q, Qv, SIGMA)\n\n    print(\"Alphas GP ...\")\n    C = deepcopy(Kt_gp)\n\n    for i in range(TRAINING):\n        C[i,i] += LAMBDA_ENERGY\n\n    for i in range(TRAINING,C.shape[0]):\n        C[i,i] += LAMBDA_FORCE\n\n    Y = np.concatenate((E, F.flatten()))\n\n    alpha = cho_solve(C, Y)\n\n    Yt = np.dot(Kt_gp, alpha)\n    Ys = np.dot(Ks_gp, alpha)\n    Yv = np.dot(Kv_gp, alpha)\n\n    eYt = Yt[:TRAINING]\n    eYs = Ys[:TEST]\n    eYv = Yv[:VALID]\n\n    fYt = Yt[TRAINING:]\n    fYs = Ys[TEST:]\n    fYv = Yv[VALID:]\n\n    print(\"===============================================================================================\")\n    print(\"====  GAUSSIAN PROCESS, FORCE + ENERGY  =======================================================\")\n    print(\"===============================================================================================\")\n\n    slope, intercept, r_value, p_value, std_err = scipy.stats.linregress(E, eYt)\n    print(\"TRAINING ENERGY   MAE = %10.4f  slope = %10.4f  intercept = %10.4f  r^2 = %9.6f\" % \\\n            (np.mean(np.abs(E - eYt)), slope, intercept, r_value ))\n\n    slope, intercept, r_value, p_value, std_err = scipy.stats.linregress(F.flatten(), fYt.flatten())\n    print(\"TRAINING FORCE    MAE = %10.4f  slope = %10.4f  intercept = %10.4f  r^2 = %9.6f\" % \\\n             (np.mean(np.abs(F.flatten() - fYt.flatten())), slope, intercept, r_value ))\n\n    slope, intercept, r_value, p_value, std_err = scipy.stats.linregress(Es.flatten(), eYs.flatten())\n    print(\"TEST     ENERGY   MAE = %10.4f  slope = %10.4f  intercept = %10.4f  r^2 = %9.6f\" % \\\n            (np.mean(np.abs(Es - eYs)), slope, intercept, r_value ))\n\n    slope, intercept, r_value, p_value, std_err = scipy.stats.linregress(Fs.flatten(), fYs.flatten())\n    print(\"TEST     FORCE    MAE = %10.4f  slope = %10.4f  intercept = %10.4f  r^2 = %9.6f\" % \\\n            (np.mean(np.abs(Fs.flatten() - fYs.flatten())), slope, intercept, r_value ))\n\n    slope, intercept, r_value, p_value, std_err = scipy.stats.linregress(Ev.flatten(), eYv.flatten())\n    print(\"VALID    ENERGY   MAE = %10.4f  slope = %10.4f  intercept = %10.4f  r^2 = %9.6f\" % \\\n            (np.mean(np.abs(Ev - eYv)), slope, intercept, r_value ))\n\n    slope, intercept, r_value, p_value, std_err = scipy.stats.linregress(Fv.flatten(), fYv.flatten())\n    print(\"VALID    FORCE    MAE = %10.4f  slope = %10.4f  intercept = %10.4f  r^2 = %9.6f\" % \\\n            (np.mean(np.abs(Fv.flatten() - fYv.flatten())), slope, intercept, r_value ))\n\n\nif __name__ == \"__main__\":\n\n    test_fchl_acsf_operator()\n    test_fchl_acsf_gaussian_process()\n"
  },
  {
    "path": "test/test_fchl_electric_field.py",
    "content": "from __future__ import print_function\n\nimport os\n\nimport csv\nimport ast\n\nimport numpy as np\nfrom copy import deepcopy\n\nimport scipy\nfrom scipy.linalg import lstsq\n\nimport qml\n\nimport qml.fchl\nfrom qml.fchl import generate_representation\nfrom qml.fchl import generate_representation_electric_field\nfrom qml.fchl import generate_displaced_representations\n\nfrom qml.fchl import get_atomic_local_gradient_kernels\nfrom qml.fchl import get_atomic_local_kernels\nfrom qml.fchl import get_atomic_local_electric_field_gradient_kernels\nfrom qml.fchl import get_gaussian_process_electric_field_kernels\n\nfrom qml.math import cho_solve\n\nDEBYE_TO_EAA = 0.20819434\nDEBYE_TO_AU = 0.393456\nDEBYE_TO_EAA = 0.20819434\nHARTREE_TO_KCAL_MOL = 627.509474\nKCAL_MOL_TO_EV = 1.0 / 23.06035\n\nHARTREE_TO_EV = HARTREE_TO_KCAL_MOL * KCAL_MOL_TO_EV\nBOHR_TO_ANGS = 0.529177249\n\nCUT_DISTANCE = 1e6\nMAX_SIZE = 5\n\nREP_ARGS = {\n        \"cut_distance\": CUT_DISTANCE,\n        \"max_size\": 5\n    }\n\nDX = 0.01\nDF = 0.01\nEF_SCALING = 0.01\n\nSIGMAS = [0.64]\n\nKERNEL_ARGS = {\n            \"kernel\": \"gaussian\",\n            \"kernel_args\": {\n                \"sigma\": SIGMAS,\n            },\n            \"cut_distance\": CUT_DISTANCE,\n            \"alchemy\": \"off\",\n    }\n\ndef parse_energy(filename):\n\n    f = open(filename)\n    lines = f.readlines()\n    f.close()\n\n    energy = dict()\n\n    for line in lines:\n\n        tokens = line.split()\n        e = (float(tokens[1]))# - -99.624524268 - -0.499821176)\n        angle = ang2ang(float(tokens[0]))\n\n        energy[angle] = e\n\n    e = np.array([energy[key] for key in sorted(energy.keys())])\n    offset = 0.0#np.amin(e)\n\n    for key in sorted(energy.keys()):\n        energy[key] = (energy[key] - offset)# * HARTREE_TO_KCAL_MOL * KCAL_MOL_TO_EV\n\n    return energy \n\n\ndef ang2ang(angle):\n\n    out = angle - 90.0\n\n    if out < -180.0:\n        out += 360\n\n    return out\n\ndef parse_dipole(filename):\n\n    f = open(filename)\n    lines = f.readlines()\n    f.close()\n\n    dipole = dict()\n\n    for line in lines:\n\n        tokens = line.split()\n\n        mu = np.array([float(tokens[-3]), float(tokens[-2]),float(tokens[-1])])\n        angle = ang2ang(float(tokens[0]))\n\n        dipole[angle] = mu#  * DEBYE_TO_EAA\n\n    return dipole\n\n\n\ndef parse_csv(filename):\n\n    X = []\n    X_gradient = []\n    X_dipole = []\n\n    E = []\n    G = []\n    D = []\n\n    with open(filename, 'r') as csvfile:\n\n        csvlines = csv.reader(csvfile, delimiter=\";\")\n\n        for i, row in enumerate(csvlines):\n\n            nuclear_charges = np.array(ast.literal_eval(row[6]), dtype=np.int32)\n\n            # Gradients (from force in hartree/borh to gradients in eV/angstrom)\n            gradient = np.array(ast.literal_eval(row[5])) * HARTREE_TO_EV/BOHR_TO_ANGS * -1\n\n            # SCF energy (eV)\n            energy = float(row[4]) * HARTREE_TO_EV\n        \n            # Dipole moment (Debye -> eV/Angs)\n            dipole = np.array(ast.literal_eval(row[3])) * DEBYE_TO_EAA\n            \n            # Coordinates (Angstrom)\n            coords = np.array(ast.literal_eval(row[2]))\n\n            rep          = generate_representation(           coords, nuclear_charges, **REP_ARGS)\n            rep_gradient = generate_displaced_representations(coords, nuclear_charges, dx=DX, **REP_ARGS)\n            rep_dipole   = generate_representation_electric_field(  coords, nuclear_charges, \n                                fictitious_charges=\"Gasteiger\", **REP_ARGS)\n\n            E.append(energy)\n            D.append(dipole)\n            G.append(gradient)\n\n            X.append(rep)\n            X_gradient.append(rep_gradient)\n            X_dipole.append(rep_dipole)\n    \n    X = np.array(X)\n    X_gradient = np.array(X_gradient)\n    X_dipole = np.array(X_dipole)\n    \n    E = np.array(E)\n    G = np.array(G)\n    D = np.array(D)\n\n    return X, X_gradient, X_dipole, E, G, D\n\n\ndef test_multiple_operators():\n    \n    \n    try:\n        import pybel\n        import openbabel\n    except ImportError:\n        return\n        \n\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    X, X_gradient, X_dipole, E, G, D = parse_csv(test_dir + \"/data/dichloromethane_mp2_test.csv\")\n\n    K          = get_atomic_local_kernels(X, X, **KERNEL_ARGS)[0]\n    K_gradient = get_atomic_local_gradient_kernels(X, X_gradient, dx=DX, **KERNEL_ARGS)[0]\n    K_dipole   = get_atomic_local_electric_field_gradient_kernels(X, X_dipole, df=DF, ef_scaling=EF_SCALING, **KERNEL_ARGS)[0]\n    \n    Xs, Xs_gradient, Xs_dipole, Es, Gs, Ds = parse_csv(test_dir + \"/data/dichloromethane_mp2_train.csv\")\n    \n    Ks          = get_atomic_local_kernels(X, Xs, **KERNEL_ARGS)[0]\n    Ks_gradient = get_atomic_local_gradient_kernels(X, Xs_gradient, dx=DX, **KERNEL_ARGS)[0]\n    Ks_dipole   = get_atomic_local_electric_field_gradient_kernels(X, Xs_dipole, df=DF, ef_scaling=EF_SCALING, **KERNEL_ARGS)[0]\n\n    offset = E.mean()\n    E -= offset\n    Es -= offset\n\n    Y = np.concatenate((E, G.flatten(), D.flatten()))\n    C = np.concatenate((K.T , K_gradient.T, K_dipole.T))\n    \n    \n    alpha, residuals, rank, sing = lstsq(C, Y, cond=-1, lapack_driver=\"gelsd\")\n\n    Et = np.dot(K.T, alpha)\n    Gt = np.dot(K_gradient.T, alpha)\n    Dt = np.dot(K_dipole.T, alpha)\n\n\n    mae = np.mean(np.abs(Et - E)) / KCAL_MOL_TO_EV\n    mae_gradient = np.mean(np.abs(Gt - G.flatten())) / KCAL_MOL_TO_EV * BOHR_TO_ANGS\n    mae_dipole = np.mean(np.abs(Dt - D.flatten())) / DEBYE_TO_EAA\n    \n    assert mae < 0.8, \"Error in multiple operator training energy\"\n    assert mae_gradient < 0.1, \"Error in multiple operator training energy\"\n    assert mae_dipole < 0.01, \"Error in multiple operator training dipole\"\n   \n    # print(mae)\n    # print(mae_gradient)\n    # print(mae_dipole)\n\n    Ess = np.dot(Ks.T, alpha)\n    Gss = np.dot(Ks_gradient.T, alpha)\n    Dss = np.dot(Ks_dipole.T, alpha)\n    \n    mae = np.mean(np.abs(Ess - Es)) / KCAL_MOL_TO_EV\n    mae_gradient = np.mean(np.abs(Gss - Gs.flatten())) / KCAL_MOL_TO_EV * BOHR_TO_ANGS \n    mae_dipole = np.mean(np.abs(Dss - Ds.flatten())) / DEBYE_TO_EAA\n    \n    assert mae < 0.8, \"Error in multiple operator test energy\"\n    assert mae_gradient < 0.1, \"Error in multiple operator test force\"\n    assert mae_dipole < 0.02, \"Error in multiple operator test dipole\"\n    \n    # print(mae)\n    # print(mae_gradient)\n    # print(mae_dipole)\n\ndef test_generate_representation():\n\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    coords = np.array([[1.464, 0.707, 1.056],\n                       [0.878, 1.218, 0.498],\n                       [2.319, 1.126, 0.952]])\n\n    nuclear_charges = np.array([8, 1, 1], dtype=np.int32)\n\n    rep_ref = np.loadtxt(test_dir + \"/data/fchl_ef_rep.txt\").reshape((3, 6, 3))\n\n    # Test with fictitious charges from a numpy array\n    fic_charges1 = np.array([-0.41046649,  0.20523324,  0.20523324])\n\n    rep1 = generate_representation_electric_field(  coords, nuclear_charges,\n        fictitious_charges=fic_charges1, max_size=3)\n\n    assert np.allclose(rep1, rep_ref), \"Error generating representation for electric fields\"\n\n\n    # Test with fictitious charges from a list\n    fic_charges2 = [-0.41046649,  0.20523324,  0.20523324]\n\n    rep2 = generate_representation_electric_field(  coords, nuclear_charges,\n        fictitious_charges=fic_charges2, max_size=3)\n\n    assert np.allclose(rep2, rep_ref), \"Error generating representation for electric fields\"\n\n\n    # Test with fictitious charges from Open Babel (Gasteiger). \n    # Skip test if there is no pybel/openbabel\n    try:\n        import pybel\n        import openbabel\n    except ImportError:\n        return\n\n    rep3 = generate_representation_electric_field(  coords, nuclear_charges,\n            fictitious_charges=\"Gasteiger\", max_size=3)\n\n    assert np.allclose(rep3, rep_ref), \"Error assigning partial charges: Check Openbabel/Pybel installation\"\n\n\ndef test_gaussian_process():\n    \n    \n    try:\n        import pybel\n        import openbabel\n    except ImportError:\n        return\n        \n\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    X, X_gradient, X_dipole, E, G, D = parse_csv(test_dir + \"/data/dichloromethane_mp2_test.csv\")\n\n    K          = get_gaussian_process_electric_field_kernels(X_dipole, X_dipole, **KERNEL_ARGS)[0]\n    \n    Xs, Xs_gradient, Xs_dipole, Es, Gs, Ds = parse_csv(test_dir + \"/data/dichloromethane_mp2_train.csv\")\n    \n    Ks  = get_gaussian_process_electric_field_kernels(X_dipole, Xs_dipole, **KERNEL_ARGS)[0]\n\n    offset = E.mean()\n    E -= offset\n    Es -= offset\n\n    Y = np.concatenate((E, D.flatten()))\n    Ys = np.concatenate((Es, Ds.flatten()))\n    \n    C = deepcopy(K); \n    C[np.diag_indices_from(C)] += 1e-9\n    alpha = cho_solve(C, Y)\n\n    Yt = np.dot(K.T, alpha)\n    Yss = np.dot(Ks.T, alpha)\n\n    n = len(E)\n\n    mae = np.mean(np.abs(Yt[:n] - E)) / KCAL_MOL_TO_EV\n    mae_dipole = np.mean(np.abs(Yt[n:] - D.flatten())) / DEBYE_TO_EAA\n    \n    print(mae)\n    print(mae_dipole)\n\n    assert mae < 0.002, \"Error in multiple operator training energy\"\n    assert mae_dipole < 0.001, \"Error in multiple operator training dipole\"\n\n    mae = np.mean(np.abs(Yss[:n] - Es)) / KCAL_MOL_TO_EV\n    mae_dipole = np.mean(np.abs(Yss[n:] - Ds.flatten())) / DEBYE_TO_EAA\n    \n    print(mae)\n    print(mae_dipole)\n    \n    assert mae < 0.3, \"Error in multiple operator test energy\"\n    assert mae_dipole < 0.02, \"Error in multiple operator test dipole\"\n\ndef test_gaussian_process_field_dependent():\n    \n    \n    try:\n        import pybel\n        import openbabel\n    except ImportError:\n        return\n        \n\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    dipole = parse_dipole(test_dir + \"/data/hf_dipole.txt\")\n    energy = parse_energy(test_dir + \"/data/hf_energy.txt\")\n\n    # Get energies, dipole moments and angles from datafiles\n    e = np.array([energy[key] for key in sorted(energy.keys())])\n    mu = np.array([dipole[key] for key in sorted(dipole.keys())])\n    a = np.array([key for key in sorted(dipole.keys())])\n\n    # Generate dummy coordinates\n    coordinates = np.array([[0.0,0.0,0.0],[1.0,0.0,0.0]])\n    nuclear_charges = np.array([9,1],dtype=np.int32)\n\n    # Which angle to put in the training set\n    train_angles = np.array([135])\n    \n    reps = []\n    fields = []\n    eY = []\n    dY = []\n    \n    # Make training set\n    for ang in train_angles:\n\n        ang_rad = ang/180.0*np.pi\n\n        field = np.array([np.cos(ang_rad), np.sin(ang_rad), 0.0]) * 0.001\n        rep = generate_representation_electric_field(coordinates, nuclear_charges, max_size=2,\n                neighbors=2, cut_distance=1e6)\n        fields.append(field)\n        reps.append(rep)\n\n        eY.append(energy[ang])\n\n        dY.append(dipole[ang])\n\n    F = [fields,fields]\n    X = np.array(reps)\n    eY = np.array(eY)\n    dY = np.concatenate(dY)\n    \n    eYs = []\n    dYs = []\n\n    reps = []\n    fields_test = []\n\n    # Make test set\n    test_angles = range(-180,180,20)\n    for ang in test_angles:\n\n        ang_rad = ang/180.0*np.pi\n\n        field = np.array([np.cos(ang_rad), np.sin(ang_rad), 0.0]) * 0.001\n\n        rep = generate_representation_electric_field(coordinates, nuclear_charges, max_size=2,\n                neighbors=2, cut_distance=1e6)\n\n        fields_test.append(field)\n        reps.append(rep)\n\n        eYs.append(energy[ang])\n        dYs.append(dipole[ang])\n    \n    \n    Fs = [fields,fields_test]\n    Xs = np.array(reps)\n    eYs = np.array(eYs)\n    dYs = np.concatenate(dYs)\n\n    Y = np.concatenate((eY, dY))\n\n    sigmas = [2.5]\n    kernel_args = {\n            \"kernel\": \"gaussian\",\n            \"kernel_args\": {\n                \"sigma\": sigmas,\n            },\n            \"cut_distance\": 1e6,\n            \"alchemy\": \"off\",\n    }\n\n    # Get Gaussian Process kernels for training and test\n    K   = get_gaussian_process_electric_field_kernels(X, X,  fields=F,  **kernel_args)[0]\n    Ks  = get_gaussian_process_electric_field_kernels(X, Xs, fields=Fs, **kernel_args)[0]\n\n    n_train = len(eY)\n    n_test = len(eYs)\n\n\n    # Solve\n    C = deepcopy(K)\n    C[np.diag_indices_from(C)] += 1e-14\n    alpha = cho_solve(C,Y)\n    \n    Cs = deepcopy(Ks)\n\n    Yt = np.dot(K.T, alpha)\n    \n    eYt = Yt[:n_train]\n    dYt = Yt[n_train:]\n    \n    # get predictions\n    Yss = np.dot(Cs.T, alpha)\n\n    eYss = Yss[:n_test]\n    dYss = Yss[n_test:]\n\n    dtmae = np.mean(np.abs(dYt - dY))\n    etmae = np.mean(np.abs(eYt - eY))\n\n    dmae = np.mean(np.abs(dYs - dYss))\n    emae = np.mean(np.abs(eYs - eYss))\n\n    # print(\"%7.2f    %10.4f  %14.4f  %14.4f  %14.4f\" % (sigmas[0], dmae, emae,dtmae,etmae))\n\n    assert dmae < 0.005, \"Error in test dipole\"\n    assert dtmae < 0.002, \"Error in training dipole\"\n    assert emae < 0.0001, \"Error in test energy\"\n    assert etmae < 0.0001, \"Error in training energy\"\n\n\nif __name__ == \"__main__\":\n\n    test_multiple_operators()\n    test_generate_representation()\n    test_gaussian_process()\n    test_gaussian_process_field_dependent()\n\n"
  },
  {
    "path": "test/test_fchl_force.py",
    "content": "from __future__ import print_function\n\nimport ast\nimport time\nimport os\n\nimport scipy\nimport scipy.stats\nfrom scipy.linalg import lstsq\n\nfrom copy import deepcopy\n\nimport numpy as np\nfrom numpy.linalg import norm, inv\n\nimport csv\n\nimport qml\nfrom qml.math import cho_solve\nfrom qml.fchl import generate_representation\nfrom qml.fchl import generate_displaced_representations\nfrom qml.fchl import generate_displaced_representations_5point\n\nfrom qml.fchl import get_local_kernels\nfrom qml.fchl import get_local_symmetric_kernels\nfrom qml.fchl import get_local_gradient_kernels\nfrom qml.fchl import get_local_hessian_kernels\nfrom qml.fchl import get_local_symmetric_hessian_kernels\nfrom qml.fchl import get_gaussian_process_kernels\nfrom qml.fchl import get_force_alphas\nfrom qml.fchl import get_atomic_local_gradient_kernels\nfrom qml.fchl import get_atomic_local_gradient_5point_kernels\nfrom qml.fchl import get_atomic_local_kernels\n\ntest_dir = os.path.dirname(os.path.realpath(__file__))\n\nFORCE_KEY = \"forces\"\nENERGY_KEY = \"om2_energy\"\nCSV_FILE = test_dir + \"/data/amons_small.csv\"\nSIGMAS = [0.64]\n\nTRAINING = 13\nTEST     = 7\n\nDX = 0.005\nCUT_DISTANCE = 1e6\nKERNEL_ARGS = {\n    \"verbose\": False,\n    \"cut_distance\": CUT_DISTANCE, \n    \"kernel\": \"gaussian\",\n    \"kernel_args\": {\n            \"sigma\": SIGMAS,\n    },\n}\n\nLLAMBDA_ENERGY = 1e-7\nLLAMBDA_FORCE  = 1e-7\n\ndef mae(a, b):\n\n    return np.mean(np.abs(a.flatten() - b.flatten()))\n\n\ndef csv_to_molecular_reps(csv_filename, force_key=\"orca_forces\", energy_key=\"orca_energy\"):\n\n    np.random.seed(667)\n\n    \n    x = []\n    f = []\n    e = []\n    distance = []\n\n    disp_x = []\n    disp_x5 = []\n    \n    max_atoms = 5\n\n    with open(csv_filename, 'r') as csvfile:\n\n        df = csv.reader(csvfile, delimiter=\";\", quotechar='#')\n\n        for row in df:\n\n            coordinates = np.array(ast.literal_eval(row[2]))\n            nuclear_charges = ast.literal_eval(row[5])\n            atomtypes = ast.literal_eval(row[1])\n            force = np.array(ast.literal_eval(row[3]))\n            energy = float(row[6])\n\n            rep = generate_representation(coordinates, nuclear_charges, \n                    max_size=max_atoms, cut_distance=CUT_DISTANCE)\n\n            disp_rep = generate_displaced_representations(coordinates, nuclear_charges, \n                    max_size=max_atoms, cut_distance=CUT_DISTANCE, dx=DX)\n            \n            disp_rep5 = generate_displaced_representations_5point(coordinates, nuclear_charges, \n                    max_size=max_atoms, cut_distance=CUT_DISTANCE, dx=DX)\n\n            x.append(rep)\n            f.append(force)\n            e.append(energy)\n\n            disp_x.append(disp_rep)\n            disp_x5.append(disp_rep5)\n\n    return np.array(x), f, e, np.array(disp_x), np.array(disp_x5)\n\n\ndef test_gaussian_process_derivative():\n\n    Xall, Fall, Eall, dXall, dXall5 = csv_to_molecular_reps(CSV_FILE,\n                                        force_key=FORCE_KEY, energy_key=ENERGY_KEY)\n\n    Eall = np.array(Eall)\n    Fall = np.array(Fall)\n\n    X  = Xall[:TRAINING]\n    dX = dXall[:TRAINING]\n    F  = Fall[:TRAINING]\n    E  = Eall[:TRAINING]\n    \n    Xs = Xall[-TEST:]\n    dXs = dXall[-TEST:]\n    Fs = Fall[-TEST:]\n    Es = Eall[-TEST:]\n    \n    K = get_gaussian_process_kernels(X, dX, dx=DX, **KERNEL_ARGS)\n    Kt = K[:,TRAINING:,TRAINING:]\n    Kt_local = K[:,:TRAINING,:TRAINING]\n    Kt_energy = K[:,:TRAINING,TRAINING:]\n   \n    Kt_grad2 = get_local_gradient_kernels(  X,  dX, dx=DX, **KERNEL_ARGS)\n\n    Ks          = get_local_hessian_kernels(     dX, dXs, dx=DX, **KERNEL_ARGS)\n    Ks_energy   = get_local_gradient_kernels(  X,  dXs, dx=DX, **KERNEL_ARGS)\n     \n    Ks_energy2  = get_local_gradient_kernels(  Xs, dX,  dx=DX, **KERNEL_ARGS)\n    Ks_local    = get_local_kernels(           X,  Xs,         **KERNEL_ARGS)\n    \n    F = np.concatenate(F)\n    Fs = np.concatenate(Fs)\n    \n    Y = np.array(F.flatten())\n    Y = np.concatenate((E, Y))\n\n    for i, sigma in enumerate(SIGMAS):\n\n        C = deepcopy(K[i])\n        \n        for j in range(TRAINING):\n            C[j,j] += LLAMBDA_ENERGY\n\n        for j in range(TRAINING,K.shape[2]):\n            C[j,j] += LLAMBDA_FORCE\n\n        alpha = cho_solve(C, Y)\n        beta = alpha[:TRAINING]\n        gamma = alpha[TRAINING:]\n\n        Fss = np.dot(np.transpose(Ks[i]), gamma) + np.dot(np.transpose(Ks_energy[i]), beta)\n        Ft  = np.dot(np.transpose(Kt[i]), gamma) + np.dot(np.transpose(Kt_energy[i]), beta)\n\n        Ess = np.dot(Ks_energy2[i], gamma) + np.dot(Ks_local[i].T, beta)\n        Et  = np.dot(Kt_energy [i], gamma) + np.dot(Kt_local[i].T, beta)\n\n        assert mae(Ess, Es) < 0.1, \"Error in Gaussian Process test energy\"\n        assert mae(Et, E) < 0.001, \"Error in Gaussian Process training energy\"\n        \n        assert mae(Fss, Fs) < 1.0, \"Error in Gaussian Process test force\"\n        assert mae(Ft, F) < 0.001, \"Error in Gaussian Process training force\"\n\n\ndef test_gdml_derivative():\n\n    Xall, Fall, Eall, dXall, dXall5 = csv_to_molecular_reps(CSV_FILE,\n                                        force_key=FORCE_KEY, energy_key=ENERGY_KEY)\n\n    Eall = np.array(Eall)\n    Fall = np.array(Fall)\n\n    X  = Xall[:TRAINING]\n    dX = dXall[:TRAINING]\n    F  = Fall[:TRAINING]\n    E  = Eall[:TRAINING]\n    \n    Xs = Xall[-TEST:]\n    dXs = dXall[-TEST:]\n    Fs = Fall[-TEST:]\n    Es = Eall[-TEST:]\n   \n    K  = get_local_symmetric_hessian_kernels(dX, dx=DX, **KERNEL_ARGS)\n    Ks = get_local_hessian_kernels(dXs, dX, dx=DX, **KERNEL_ARGS)\n\n    Kt_energy   = get_local_gradient_kernels(  X,  dX, dx=DX, **KERNEL_ARGS)\n    Ks_energy   = get_local_gradient_kernels(  Xs,  dX, dx=DX, **KERNEL_ARGS)\n\n    F = np.concatenate(F)\n    Fs = np.concatenate(Fs)\n    \n    Y = np.array(F.flatten())\n    # Y = np.concatenate((E, Y))\n\n    for i, sigma in enumerate(SIGMAS):\n\n        C = deepcopy(K[i])\n        for j in range(K.shape[2]):\n            C[j,j] += LLAMBDA_FORCE\n\n        alpha = cho_solve(C, Y)\n        Fss = np.dot(Ks[i], alpha)\n        Ft  = np.dot(K[i],  alpha)\n\n        Ess = np.dot(Ks_energy[i], alpha)\n        Et  = np.dot(Kt_energy[i], alpha)\n\n        slope, intercept, r_value, p_value, std_err = scipy.stats.linregress(E.flatten(), Et.flatten())\n        \n        Ess -= intercept\n        Et  -= intercept\n\n        # This test will only work for molecules of same type\n        # assert mae(Ess, Es) < 0.1, \"Error in Gaussian Process test energy\"\n        # assert mae(Et, E) < 0.001, \"Error in Gaussian Process training energy\"\n        \n        assert mae(Fss, Fs) < 1.0, \"Error in GDML test force\"\n        assert mae(Ft, F) < 0.001, \"Error in GDML training force\"\n\n\ndef test_normal_equation_derivative():\n\n    Xall, Fall, Eall, dXall, dXall5 = csv_to_molecular_reps(CSV_FILE,\n                                        force_key=FORCE_KEY, energy_key=ENERGY_KEY)\n\n    Eall = np.array(Eall)\n    Fall = np.array(Fall)\n\n    X  = Xall[:TRAINING]\n    dX = dXall[:TRAINING]\n    dX5 = dXall5[:TRAINING]\n    F  = Fall[:TRAINING]\n    E  = Eall[:TRAINING]\n    \n    Xs = Xall[-TEST:]\n    dXs = dXall[-TEST:]\n    dXs5 = dXall5[-TEST:]\n    Fs = Fall[-TEST:]\n    Es = Eall[-TEST:]\n    \n    Ftrain = np.concatenate(F)\n    Etrain = np.array(E)\n    alphas      = get_force_alphas(X, dX, Ftrain, energy=Etrain, dx=DX, \n                    regularization=LLAMBDA_FORCE, **KERNEL_ARGS)\n\n    Kt_force = get_atomic_local_gradient_kernels(X,  dX, dx=DX, **KERNEL_ARGS)\n    Ks_force = get_atomic_local_gradient_kernels(X, dXs, dx=DX, **KERNEL_ARGS)\n    \n    Kt_force5 = get_atomic_local_gradient_5point_kernels(X,  dX5, dx=DX, **KERNEL_ARGS)\n    Ks_force5 = get_atomic_local_gradient_5point_kernels(X, dXs5, dx=DX, **KERNEL_ARGS)\n\n    Kt_energy = get_atomic_local_kernels(X, X,   **KERNEL_ARGS)\n    Ks_energy = get_atomic_local_kernels(X, Xs,  **KERNEL_ARGS)\n\n    F = np.concatenate(F)\n    Fs = np.concatenate(Fs)\n    Y = np.array(F.flatten())\n\n    for i, sigma in enumerate(SIGMAS):\n\n        Ft  = np.zeros((Kt_force[i,:,:].shape[1]//3,3))\n        Fss = np.zeros((Ks_force[i,:,:].shape[1]//3,3))\n\n        Ft5  = np.zeros((Kt_force5[i,:,:].shape[1]//3,3))\n        Fss5 = np.zeros((Ks_force5[i,:,:].shape[1]//3,3))\n\n        for xyz in range(3):\n            \n            Ft[:,xyz]  = np.dot(Kt_force[i,:,xyz::3].T, alphas[i])\n            Fss[:,xyz] = np.dot(Ks_force[i,:,xyz::3].T, alphas[i])\n            \n            Ft5[:,xyz]  = np.dot(Kt_force5[i,:,xyz::3].T, alphas[i])\n            Fss5[:,xyz] = np.dot(Ks_force5[i,:,xyz::3].T, alphas[i])\n       \n        Ess = np.dot(Ks_energy[i].T, alphas[i])\n        Et  = np.dot(Kt_energy[i].T, alphas[i])\n        \n        assert mae(Ess, Es) < 0.3, \"Error in normal equation test energy\"\n        assert mae(Et, E) < 0.08, \"Error in normal equation training energy\"\n        \n        assert mae(Fss, Fs) < 3.2, \"Error in  normal equation test force\"\n        assert mae(Ft, F) < 0.5, \"Error in  normal equation training force\"\n        \n        assert mae(Fss5, Fs) < 3.2, \"Error in normal equation 5-point test force\"\n        assert mae(Ft5, F) < 0.5, \"Error in normal equation 5-point training force\"\n\n        assert mae(Fss5, Fss) < 0.01, \"Error in normal equation 5-point or 2-point test force\"\n        assert mae(Ft5, Ft) < 0.01, \"Error in normal equation 5-point or 2-point training force\"\n\n        \ndef test_operator_derivative():\n\n    Xall, Fall, Eall, dXall, dXall5 = csv_to_molecular_reps(CSV_FILE,\n                                        force_key=FORCE_KEY, energy_key=ENERGY_KEY)\n\n    Eall = np.array(Eall)\n    Fall = np.array(Fall)\n\n    X  = Xall[:TRAINING]\n    dX = dXall[:TRAINING]\n    dX5 = dXall5[:TRAINING]\n    F  = Fall[:TRAINING]\n    E  = Eall[:TRAINING]\n    \n    Xs = Xall[-TEST:]\n    dXs = dXall[-TEST:]\n    dXs5 = dXall5[-TEST:]\n    Fs = Fall[-TEST:]\n    Es = Eall[-TEST:]\n    \n    Ftrain = np.concatenate(F)\n    Etrain = np.array(E)\n    \n    Kt_energy = get_atomic_local_kernels(X, X,   **KERNEL_ARGS)\n    Ks_energy = get_atomic_local_kernels(X, Xs,  **KERNEL_ARGS)\n\n    Kt_force = get_atomic_local_gradient_kernels(X,  dX, dx=DX, **KERNEL_ARGS)\n    Ks_force = get_atomic_local_gradient_kernels(X, dXs, dx=DX, **KERNEL_ARGS)\n\n    F = np.concatenate(F)\n    Fs = np.concatenate(Fs)\n    Y = np.array(F.flatten())\n\n    for i, sigma in enumerate(SIGMAS):\n\n        Y = np.concatenate((E, F.flatten()))\n\n        C = np.concatenate((Kt_energy[i].T, Kt_force[i].T)) \n\n        alphas, residuals, singular_values, rank = lstsq(C, Y, cond=1e-9, lapack_driver=\"gelsd\")\n\n        Ess = np.dot(Ks_energy[i].T, alphas)\n        Et  = np.dot(Kt_energy[i].T, alphas)\n\n        Fss = np.dot(Ks_force[i].T, alphas)\n        Ft  = np.dot(Kt_force[i].T, alphas)\n       \n        assert mae(Ess, Es) < 0.08, \"Error in operator test energy\"\n        assert mae(Et, E) < 0.04, \"Error in  operator training energy\"\n        \n        assert mae(Fss, Fs.flatten()) < 1.1, \"Error in  operator test force\"\n        assert mae(Ft, F.flatten()) < 0.1, \"Error in  operator training force\"\n\ndef test_krr_derivative():\n\n    Xall, Fall, Eall, dXall, dXall5 = csv_to_molecular_reps(CSV_FILE,\n                                        force_key=FORCE_KEY, energy_key=ENERGY_KEY)\n\n    Eall = np.array(Eall)\n    Fall = np.array(Fall)\n\n    X  = Xall[:TRAINING]\n    dX = dXall[:TRAINING]\n    F  = Fall[:TRAINING]\n    E  = Eall[:TRAINING]\n    \n    Xs = Xall[-TEST:]\n    dXs = dXall[-TEST:]\n    Fs = Fall[-TEST:]\n    Es = Eall[-TEST:]\n   \n    K  = get_local_symmetric_kernels(X, **KERNEL_ARGS)\n    Ks = get_local_kernels(Xs, X, **KERNEL_ARGS)\n\n    Kt_force = get_local_gradient_kernels(X, dX,  dx=DX, **KERNEL_ARGS)\n    Ks_force = get_local_gradient_kernels(X, dXs, dx=DX, **KERNEL_ARGS)\n\n    F = np.concatenate(F)\n    Fs = np.concatenate(Fs)\n    \n    Y = np.array(E)\n\n    for i, sigma in enumerate(SIGMAS):\n\n        C = deepcopy(K[i])\n        for j in range(K.shape[2]):\n            C[j,j] += LLAMBDA_ENERGY\n\n        alpha = cho_solve(C, Y)\n        \n        Fss = np.dot(Ks_force[i].T, alpha)\n        Ft  = np.dot(Kt_force[i].T,  alpha)\n\n        Ess = np.dot(Ks[i], alpha)\n        Et  = np.dot(K[i], alpha)\n\n        slope, intercept, r_value, p_value, std_err = scipy.stats.linregress(E.flatten(), Et.flatten())\n        \n        assert mae(Ess, Es) < 0.7, \"Error in KRR test energy\"\n        assert mae(Et, E) < 0.02, \"Error in KRR training energy\"\n        \n        assert mae(Fss, Fs) < 5.6, \"Error in KRR test force\"\n        assert mae(Ft, F) < 4.3, \"Error in KRR training force\"\n        \n\nif __name__ == \"__main__\":\n\n    test_gaussian_process_derivative()\n    test_gdml_derivative()\n    test_normal_equation_derivative()\n    test_operator_derivative()\n    test_krr_derivative()\n"
  },
  {
    "path": "test/test_fchl_scalar.py",
    "content": "# MIT License\n#\n# Copyright (c) 2018 Anders Steen Christensen\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\n\nfrom __future__ import print_function\n\nimport os\nimport numpy as np\n\nimport scipy\nfrom scipy.special import jn\nfrom scipy.special import binom\nfrom scipy.special import factorial\n\nfrom qml import Compound\n\nfrom qml.math import cho_solve\n\nfrom qml.fchl import generate_representation\nfrom qml.fchl import get_local_symmetric_kernels\nfrom qml.fchl import get_local_kernels\nfrom qml.fchl import get_global_symmetric_kernels\nfrom qml.fchl import get_global_kernels\nfrom qml.fchl import get_atomic_kernels\nfrom qml.fchl import get_atomic_symmetric_kernels\n\ndef get_energies(filename):\n    \"\"\" Returns a dictionary with heats of formation for each xyz-file.\n    \"\"\"\n\n    f = open(filename, \"r\")\n    lines = f.readlines()\n    f.close()\n\n    energies = dict()\n\n    for line in lines:\n        tokens = line.split()\n\n        xyz_name = tokens[0]\n        hof = float(tokens[1])\n\n        energies[xyz_name] = hof\n\n    return energies\n\ndef test_krr_fchl_local():\n\n    # Test that all kernel arguments work\n    kernel_args = {\n            \"cut_distance\": 1e6,\n            \"cut_start\": 0.5,\n            \"two_body_width\": 0.1,\n            \"two_body_scaling\": 2.0,\n            \"two_body_power\": 6.0,\n            \"three_body_width\": 3.0,\n            \"three_body_scaling\": 2.0,\n            \"three_body_power\": 3.0,\n            \"alchemy\": \"periodic-table\",\n            \"alchemy_period_width\": 1.0,\n            \"alchemy_group_width\": 1.0,\n            \"fourier_order\": 2,\n            \"kernel\": \"gaussian\",\n            \"kernel_args\": {\n                \"sigma\": [2.5],\n                },\n            }\n\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    # Parse file containing PBE0/def2-TZVP heats of formation and xyz filenames\n    data = get_energies(test_dir + \"/data/hof_qm7.txt\")\n\n    # Generate a list of Compound() objects\"\n    mols = []\n\n\n    for xyz_file in sorted(data.keys())[:100]:\n\n        # Initialize the Compound() objects\n        mol = Compound(xyz=test_dir + \"/qm7/\" + xyz_file)\n\n        # Associate a property (heat of formation) with the object\n        mol.properties = data[xyz_file]\n\n        # This is a Molecular Coulomb matrix sorted by row norm\n        mol.generate_fchl_representation(cut_distance=1e6)\n        mols.append(mol)\n\n    # Shuffle molecules\n    np.random.seed(666)\n    np.random.shuffle(mols)\n\n    # Make training and test sets\n    n_test  = len(mols) // 3\n    n_train = len(mols) - n_test\n\n    training = mols[:n_train]\n    test  = mols[-n_test:]\n\n    X = np.array([mol.representation for mol in training])\n    Xs = np.array([mol.representation for mol in test])\n\n    # List of properties\n    Y = np.array([mol.properties for mol in training])\n    Ys = np.array([mol.properties for mol in test])\n\n    # Set hyper-parameters\n    llambda = 1e-8\n\n    K_symmetric = get_local_symmetric_kernels(X, **kernel_args)[0]\n    K = get_local_kernels(X, X, **kernel_args)[0]\n\n    assert np.allclose(K, K_symmetric), \"Error in FCHL symmetric local kernels\"\n    assert np.invert(np.all(np.isnan(K_symmetric))), \"FCHL local symmetric kernel contains NaN\"\n    assert np.invert(np.all(np.isnan(K))), \"FCHL local kernel contains NaN\"\n\n    # Solve alpha\n    K[np.diag_indices_from(K)] += llambda\n    alpha = cho_solve(K,Y)\n\n    # Calculate prediction kernel\n    Ks = get_local_kernels(Xs, X, **kernel_args)[0]\n    assert np.invert(np.all(np.isnan(Ks))), \"FCHL local testkernel contains NaN\"\n\n    Yss = np.dot(Ks, alpha)\n\n    mae = np.mean(np.abs(Ys - Yss))\n    assert abs(2 - mae) < 1.0, \"Error in FCHL local kernel-ridge regression\"\n\n\ndef test_krr_fchl_global():\n\n    # Test that all kernel arguments work\n    kernel_args = {\n            \"kernel\": \"gaussian\",\n            \"kernel_args\": {\n                \"sigma\": [100.0],\n                },\n            }\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    # Parse file containing PBE0/def2-TZVP heats of formation and xyz filenames\n    data = get_energies(test_dir + \"/data/hof_qm7.txt\")\n\n    # Generate a list of Compound() objects\"\n    mols = []\n\n\n    for xyz_file in sorted(data.keys())[:100]:\n\n        # Initialize the Compound() objects\n        mol = Compound(xyz=test_dir + \"/qm7/\" + xyz_file)\n\n        # Associate a property (heat of formation) with the object\n        mol.properties = data[xyz_file]\n\n        # This is a Molecular Coulomb matrix sorted by row norm\n        mol.representation = generate_representation(mol.coordinates, \\\n                                mol.nuclear_charges, cut_distance=1e6)\n        mols.append(mol)\n\n    # Shuffle molecules\n    np.random.seed(666)\n    np.random.shuffle(mols)\n\n    # Make training and test sets\n    n_test  = len(mols) // 3\n    n_train = len(mols) - n_test\n\n    training = mols[:n_train]\n    test  = mols[-n_test:]\n\n    X = np.array([mol.representation for mol in training])\n    Xs = np.array([mol.representation for mol in test])\n\n    # List of properties\n    Y = np.array([mol.properties for mol in training])\n    Ys = np.array([mol.properties for mol in test])\n\n    # Set hyper-parameters\n    # sigma = 100.0\n    llambda = 1e-8\n\n    K_symmetric = get_global_symmetric_kernels(X, **kernel_args)[0]\n    K = get_global_kernels(X, X, **kernel_args)[0]\n\n    assert np.allclose(K, K_symmetric), \"Error in FCHL symmetric global kernels\"\n    assert np.invert(np.all(np.isnan(K_symmetric))), \"FCHL global symmetric kernel contains NaN\"\n    assert np.invert(np.all(np.isnan(K))), \"FCHL global kernel contains NaN\"\n\n    # Solve alpha\n    K[np.diag_indices_from(K)] += llambda\n    alpha = cho_solve(K,Y)\n\n    Ks = get_global_kernels(Xs, X, **kernel_args)[0]\n    assert np.invert(np.all(np.isnan(Ks))), \"FCHL global testkernel contains NaN\"\n\n    Yss = np.dot(Ks, alpha)\n\n    print(Ys, Yss)\n\n    mae = np.mean(np.abs(Ys - Yss))\n    assert abs(2 - mae) < 1.0, \"Error in FCHL global kernel-ridge regression\"\n\n\ndef test_krr_fchl_atomic():\n\n    kernel_args = {\n            \"kernel\": \"gaussian\",\n            \"kernel_args\": {\n                \"sigma\": [2.5],\n                },\n            }\n\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    # Parse file containing PBE0/def2-TZVP heats of formation and xyz filenames\n    data = get_energies(test_dir + \"/data/hof_qm7.txt\")\n\n    # Generate a list of Compound() objects\"\n    mols = []\n\n    for xyz_file in sorted(data.keys())[:10]:\n\n        # Initialize the Compound() objects\n        mol = Compound(xyz=test_dir + \"/qm7/\" + xyz_file)\n\n        # Associate a property (heat of formation) with the object\n        mol.properties = data[xyz_file]\n\n        # This is a Molecular Coulomb matrix sorted by row norm\n        mol.representation = generate_representation(mol.coordinates, \\\n                                mol.nuclear_charges, cut_distance=1e6)\n        mols.append(mol)\n\n    X = np.array([mol.representation for mol in mols])\n\n    K = get_local_symmetric_kernels(X, **kernel_args)[0]\n\n    K_test = np.zeros((len(mols),len(mols)))\n\n    for i, Xi in enumerate(X):\n        for j, Xj in enumerate(X):\n\n\n            K_atomic = get_atomic_kernels(Xi[:mols[i].natoms], Xj[:mols[j].natoms], **kernel_args)[0]\n            K_test[i,j] = np.sum(K_atomic)\n\n            assert np.invert(np.all(np.isnan(K_atomic))), \"FCHL atomic kernel contains NaN\"\n\n            if (i == j):\n                K_atomic_symmetric = get_atomic_symmetric_kernels(Xi[:mols[i].natoms], **kernel_args)[0]\n                assert np.allclose(K_atomic, K_atomic_symmetric), \"Error in FCHL symmetric atomic kernels\"\n                assert np.invert(np.all(np.isnan(K_atomic_symmetric))), \"FCHL atomic symmetric kernel contains NaN\"\n\n    assert np.allclose(K, K_test), \"Error in FCHL atomic kernels\"\n\ndef test_fchl_local_periodic():\n    kernel_args = {\n            \"cut_distance\": 7.0,\n            \"cut_start\": 0.7,\n            \"kernel\": \"gaussian\",\n            \"kernel_args\": {\n                \"sigma\": [2.5],\n                },\n            }\n\n    nuclear_charges = [\n    np.array([13, 13, 58, 58, 58, 58, 58, 58, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 23, 23]),\n    np.array([34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 73, 73, 73, 73, 81, 81, 81, 81]),\n    np.array([48, 8, 8, 8, 8, 8, 8, 51, 51]),\n    np.array([16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30]),\n    np.array([58, 58, 8, 8, 8, 8, 8, 8, 8, 8, 23, 23])]\n\n    cells = np.array([\n[[  1.01113290e+01,  -1.85000000e-04,   0.00000000e+00],\n [ -5.05582400e+00,   8.75745400e+00,   0.00000000e+00],\n [  0.00000000e+00,   0.00000000e+00,   6.15100100e+00]],\n[[  9.672168,   0.      ,   0.      ],\n [  0.      ,   3.643786,   0.      ],\n [  0.      ,   0.      ,  14.961818]],\n[[  5.28208000e+00,  -1.20000000e-05,   1.50000000e-05],\n [ -2.64105000e+00,   4.57443400e+00,  -3.00000000e-05],\n [  1.40000000e-05,  -2.40000000e-05,   4.77522000e+00]],\n[[ -1.917912,   3.321921,   0.      ],\n [  3.835824,   0.      ,   0.      ],\n [  1.917912,  -1.107307, -56.423542]],\n[[ 3.699168,  3.699168, -3.255938],\n [ 3.699168, -3.699168,  3.255938],\n [-3.699168, -3.699168, -3.255938]]])\n\n    fractional_coordinates = [\n[[ 0.6666706 ,  0.33333356,  0.15253127],\n [ 0.33332896,  0.66666655,  0.65253119],\n [ 0.14802736,  0.375795  ,  0.23063888],\n [ 0.62422269,  0.77225019,  0.23063888],\n [ 0.22775607,  0.85196133,  0.23063888],\n [ 0.77224448,  0.14803879,  0.7306388 ],\n [ 0.37577687,  0.22774993,  0.7306388 ],\n [ 0.8519722 ,  0.62420512,  0.7306388 ],\n [ 0.57731818,  0.47954083,  0.0102715 ],\n [ 0.52043884,  0.09777799,  0.01028288],\n [ 0.90211803,  0.4226259 ,  0.01032677],\n [ 0.33335216,  0.6666734 ,  0.01482035],\n [ 0.90959766,  0.77585201,  0.30637615],\n [ 0.86626106,  0.09040873,  0.3063794 ],\n [ 0.22415808,  0.13374794,  0.30638265],\n [ 0.42268138,  0.52045928,  0.51027142],\n [ 0.47956114,  0.90222098,  0.5102828 ],\n [ 0.09788153,  0.57737421,  0.51032669],\n [ 0.6666474 ,  0.33332671,  0.51482027],\n [ 0.09040133,  0.22414696,  0.80637769],\n [ 0.13373793,  0.90959025,  0.80637932],\n [ 0.77584247,  0.86625217,  0.80638257],\n [ 0.        ,  0.        ,  0.05471142],\n [ 0.        ,  0.        ,  0.55471134]],\n[[ 0.81615001,  0.75000014,  0.00116296],\n [ 0.52728096,  0.25000096,  0.0993275 ],\n [ 0.24582596,  0.75000014,  0.2198563 ],\n [ 0.74582658,  0.75000014,  0.28014376],\n [ 0.02728137,  0.25000096,  0.40067257],\n [ 0.31615042,  0.75000014,  0.49883711],\n [ 0.68384978,  0.25000096,  0.50116236],\n [ 0.97271884,  0.75000014,  0.59932757],\n [ 0.25417362,  0.25000096,  0.71985637],\n [ 0.75417321,  0.25000096,  0.78014383],\n [ 0.47271925,  0.75000014,  0.90067263],\n [ 0.1838502 ,  0.25000096,  0.99883717],\n [ 0.33804831,  0.75000014,  0.07120258],\n [ 0.83804789,  0.75000014,  0.42879749],\n [ 0.16195232,  0.25000096,  0.57120198],\n [ 0.6619519 ,  0.25000096,  0.92879756],\n [ 0.98245812,  0.25000096,  0.17113829],\n [ 0.48245853,  0.25000096,  0.32886177],\n [ 0.51754167,  0.75000014,  0.67113836],\n [ 0.01754209,  0.75000014,  0.82886184]],\n[[  0.00000000e+00,   0.00000000e+00,   0.00000000e+00],\n [  3.66334233e-01,   1.96300000e-07,   2.70922493e-01],\n [  6.33665197e-01,   6.33666177e-01,   2.70923540e-01],\n [  3.62000000e-08,   3.66333081e-01,   2.70923851e-01],\n [  6.70000000e-09,   6.33664733e-01,   7.29076149e-01],\n [  6.33664135e-01,   9.99998055e-01,   7.29076460e-01],\n [  3.66336157e-01,   3.66334260e-01,   7.29077507e-01],\n [  3.33333635e-01,   6.66667395e-01,   4.99998953e-01],\n [  6.66667720e-01,   3.33333042e-01,   5.00000000e-01]],\n[[ 0.3379644 ,  0.66203644,  0.01389048],\n [ 0.02316309,  0.97683587,  0.06948926],\n [ 0.70833843,  0.29165976,  0.12501892],\n [ 0.39352259,  0.60647824,  0.18056506],\n [ 0.74538243,  0.25461577,  0.2361509 ],\n [ 0.09722803,  0.90277092,  0.2916841 ],\n [ 0.44907919,  0.55092165,  0.34723485],\n [ 0.8009281 ,  0.1990701 ,  0.4027879 ],\n [ 0.15278103,  0.84721793,  0.45834308],\n [ 0.83797345,  0.16202475,  0.51392396],\n [ 0.52315813,  0.4768427 ,  0.56947169],\n [ 0.20833916,  0.7916598 ,  0.62501748],\n [ 0.89352691,  0.10647128,  0.68058436],\n [ 0.57870427,  0.42129656,  0.73611012],\n [ 0.93056329,  0.06943491,  0.79169347],\n [ 0.28241704,  0.71758191,  0.84725114],\n [ 0.63426956,  0.36573128,  0.90280596],\n [ 0.98611817,  0.01388002,  0.95835813],\n [ 0.        ,  0.        ,  0.        ],\n [ 0.35185434,  0.64814649,  0.05556032],\n [ 0.03704151,  0.96295744,  0.11112454],\n [ 0.72221887,  0.27777932,  0.16666022],\n [ 0.40741437,  0.59258647,  0.22224039],\n [ 0.75926009,  0.24073811,  0.27778387],\n [ 0.11111195,  0.888887  ,  0.33333586],\n [ 0.46296234,  0.53703849,  0.38888431],\n [ 0.81480954,  0.18518866,  0.44443222],\n [ 0.16667233,  0.83332662,  0.500017  ],\n [ 0.85185117,  0.14814703,  0.55555711],\n [ 0.53704217,  0.46295866,  0.61112381],\n [ 0.22222196,  0.777777  ,  0.66666587],\n [ 0.90740847,  0.09258972,  0.72222903],\n [ 0.59259328,  0.40740756,  0.77777712],\n [ 0.94444213,  0.05555607,  0.83333   ],\n [ 0.29630132,  0.70369764,  0.88890396],\n [ 0.64815247,  0.35184836,  0.94445471]],\n[[ 0.        ,  0.        ,  0.        ],\n [ 0.75000042,  0.50000027,  0.25000015],\n [ 0.15115386,  0.81961403,  0.33154037],\n [ 0.51192691,  0.18038651,  0.3315404 ],\n [ 0.08154025,  0.31961376,  0.40115401],\n [ 0.66846017,  0.81961403,  0.48807366],\n [ 0.08154025,  0.68038678,  0.76192703],\n [ 0.66846021,  0.18038651,  0.84884672],\n [ 0.23807355,  0.31961376,  0.91846033],\n [ 0.59884657,  0.68038678,  0.91846033],\n [ 0.50000031,  0.        ,  0.50000031],\n [ 0.25000015,  0.50000027,  0.75000042]]]\n\n    n = 5\n\n    X = np.array([generate_representation(fractional_coordinates[i], nuclear_charges[i],\n        cell=cells[i], max_size=36, neighbors=200, cut_distance=7.0) for i in range(5)])\n\n\n    K = get_local_symmetric_kernels(X, **kernel_args)\n\n    K_ref = np.array(\n    [[  530.03184304,   435.65196293,   198.61245535,   782.49428327,   263.53562172],\n     [  435.65196293,   371.35281119,   163.83766549,   643.99777576,   215.04338938],\n     [  198.61245535,   163.83766549,    76.12134823,   295.02739281,    99.89595704],\n     [  782.49428327,   643.99777576,   295.02739281,  1199.61736141,   389.31169487],\n     [  263.53562172,   215.04338938,    99.89595704,   389.31169487,   133.36920188]]\n    )\n\n    assert np.allclose(K, K_ref), \"Error in periodic FCHL\"\n\ndef test_krr_fchl_alchemy():\n\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    # Parse file containing PBE0/def2-TZVP heats of formation and xyz filenames\n    data = get_energies(test_dir + \"/data/hof_qm7.txt\")\n\n    # Generate a list of Compound() objects\"\n    mols = []\n\n\n    for xyz_file in sorted(data.keys())[:20]:\n\n        # Initialize the Compound() objects\n        mol = Compound(xyz=test_dir + \"/qm7/\" + xyz_file)\n\n        # Associate a property (heat of formation) with the object\n        mol.properties = data[xyz_file]\n\n        # This is a Molecular Coulomb matrix sorted by row norm\n        mol.generate_fchl_representation(cut_distance=1e6)\n        mols.append(mol)\n\n    # Shuffle molecules\n    np.random.seed(666)\n    np.random.shuffle(mols)\n\n\n    X = np.array([mol.representation for mol in mols])\n\n    np.set_printoptions(edgeitems = 16, linewidth=6666)\n    overlap = np.array([[ 1.        ,  0.00835282,  0.90696062,  0.82257756,  0.61368025,  0.37660345,  0.19010927,  0.07894037,  0.02696323,  0.00757568,  0.67663385,  0.61368025,  0.45783336,  0.28096329,  0.14183016,  0.05889311,  0.02011579,  0.0056518 ,  0.41523683,  0.37660345],\n       [ 0.00835282,  1.        ,  0.00757568,  0.02696323,  0.07894037,  0.19010927,  0.37660345,  0.61368025,  0.82257756,  0.90696062,  0.0056518 ,  0.02011579,  0.05889311,  0.14183016,  0.28096329,  0.45783336,  0.61368025,  0.67663385,  0.0034684 ,  0.01234467],\n       [ 0.90696062,  0.00757568,  1.        ,  0.90696062,  0.67663385,  0.41523683,  0.20961139,  0.08703837,  0.02972922,  0.00835282,  0.90696062,  0.82257756,  0.61368025,  0.37660345,  0.19010927,  0.07894037,  0.02696323,  0.00757568,  0.67663385,  0.61368025],\n       [ 0.82257756,  0.02696323,  0.90696062,  1.        ,  0.90696062,  0.67663385,  0.41523683,  0.20961139,  0.08703837,  0.02972922,  0.82257756,  0.90696062,  0.82257756,  0.61368025,  0.37660345,  0.19010927,  0.07894037,  0.02696323,  0.61368025,  0.67663385],\n       [ 0.61368025,  0.07894037,  0.67663385,  0.90696062,  1.        ,  0.90696062,  0.67663385,  0.41523683,  0.20961139,  0.08703837,  0.61368025,  0.82257756,  0.90696062,  0.82257756,  0.61368025,  0.37660345,  0.19010927,  0.07894037,  0.45783336,  0.61368025],\n       [ 0.37660345,  0.19010927,  0.41523683,  0.67663385,  0.90696062,  1.        ,  0.90696062,  0.67663385,  0.41523683,  0.20961139,  0.37660345,  0.61368025,  0.82257756,  0.90696062,  0.82257756,  0.61368025,  0.37660345,  0.19010927,  0.28096329,  0.45783336],\n       [ 0.19010927,  0.37660345,  0.20961139,  0.41523683,  0.67663385,  0.90696062,  1.        ,  0.90696062,  0.67663385,  0.41523683,  0.19010927,  0.37660345,  0.61368025,  0.82257756,  0.90696062,  0.82257756,  0.61368025,  0.37660345,  0.14183016,  0.28096329],\n       [ 0.07894037,  0.61368025,  0.08703837,  0.20961139,  0.41523683,  0.67663385,  0.90696062,  1.        ,  0.90696062,  0.67663385,  0.07894037,  0.19010927,  0.37660345,  0.61368025,  0.82257756,  0.90696062,  0.82257756,  0.61368025,  0.05889311,  0.14183016],\n       [ 0.02696323,  0.82257756,  0.02972922,  0.08703837,  0.20961139,  0.41523683,  0.67663385,  0.90696062,  1.        ,  0.90696062,  0.02696323,  0.07894037,  0.19010927,  0.37660345,  0.61368025,  0.82257756,  0.90696062,  0.82257756,  0.02011579,  0.05889311],\n       [ 0.00757568,  0.90696062,  0.00835282,  0.02972922,  0.08703837,  0.20961139,  0.41523683,  0.67663385,  0.90696062,  1.        ,  0.00757568,  0.02696323,  0.07894037,  0.19010927,  0.37660345,  0.61368025,  0.82257756,  0.90696062,  0.0056518 ,  0.02011579],\n       [ 0.67663385,  0.0056518 ,  0.90696062,  0.82257756,  0.61368025,  0.37660345,  0.19010927,  0.07894037,  0.02696323,  0.00757568,  1.        ,  0.90696062,  0.67663385,  0.41523683,  0.20961139,  0.08703837,  0.02972922,  0.00835282,  0.90696062,  0.82257756],\n       [ 0.61368025,  0.02011579,  0.82257756,  0.90696062,  0.82257756,  0.61368025,  0.37660345,  0.19010927,  0.07894037,  0.02696323,  0.90696062,  1.        ,  0.90696062,  0.67663385,  0.41523683,  0.20961139,  0.08703837,  0.02972922,  0.82257756,  0.90696062],\n       [ 0.45783336,  0.05889311,  0.61368025,  0.82257756,  0.90696062,  0.82257756,  0.61368025,  0.37660345,  0.19010927,  0.07894037,  0.67663385,  0.90696062,  1.        ,  0.90696062,  0.67663385,  0.41523683,  0.20961139,  0.08703837,  0.61368025,  0.82257756],\n       [ 0.28096329,  0.14183016,  0.37660345,  0.61368025,  0.82257756,  0.90696062,  0.82257756,  0.61368025,  0.37660345,  0.19010927,  0.41523683,  0.67663385,  0.90696062,  1.        ,  0.90696062,  0.67663385,  0.41523683,  0.20961139,  0.37660345,  0.61368025],\n       [ 0.14183016,  0.28096329,  0.19010927,  0.37660345,  0.61368025,  0.82257756,  0.90696062,  0.82257756,  0.61368025,  0.37660345,  0.20961139,  0.41523683,  0.67663385,  0.90696062,  1.        ,  0.90696062,  0.67663385,  0.41523683,  0.19010927,  0.37660345],\n       [ 0.05889311,  0.45783336,  0.07894037,  0.19010927,  0.37660345,  0.61368025,  0.82257756,  0.90696062,  0.82257756,  0.61368025,  0.08703837,  0.20961139,  0.41523683,  0.67663385,  0.90696062,  1.        ,  0.90696062,  0.67663385,  0.07894037,  0.19010927],\n       [ 0.02011579,  0.61368025,  0.02696323,  0.07894037,  0.19010927,  0.37660345,  0.61368025,  0.82257756,  0.90696062,  0.82257756,  0.02972922,  0.08703837,  0.20961139,  0.41523683,  0.67663385,  0.90696062,  1.        ,  0.90696062,  0.02696323,  0.07894037],\n       [ 0.0056518 ,  0.67663385,  0.00757568,  0.02696323,  0.07894037,  0.19010927,  0.37660345,  0.61368025,  0.82257756,  0.90696062,  0.00835282,  0.02972922,  0.08703837,  0.20961139,  0.41523683,  0.67663385,  0.90696062,  1.        ,  0.00757568,  0.02696323],\n       [ 0.41523683,  0.0034684 ,  0.67663385,  0.61368025,  0.45783336,  0.28096329,  0.14183016,  0.05889311,  0.02011579,  0.0056518 ,  0.90696062,  0.82257756,  0.61368025,  0.37660345,  0.19010927,  0.07894037,  0.02696323,  0.00757568,  1.        ,  0.90696062],\n       [ 0.37660345,  0.01234467,  0.61368025,  0.67663385,  0.61368025,  0.45783336,  0.28096329,  0.14183016,  0.05889311,  0.02011579,  0.82257756,  0.90696062,  0.82257756,  0.61368025,  0.37660345,  0.19010927,  0.07894037,  0.02696323,  0.90696062,  1.        ]])\n\n    kernel_args = {\n            \"alchemy\": \"periodic-table\",\n            \"kernel\": \"gaussian\",\n            \"kernel_args\": {\n                \"sigma\": [2.5],\n                },\n            }\n    K_alchemy = get_local_symmetric_kernels(X, **kernel_args)[0]\n    \n    kernel_args = {\n            \"alchemy\": overlap,\n            \"kernel\": \"gaussian\",\n            \"kernel_args\": {\n                \"sigma\": [2.5],\n                },\n            }\n\n    K_custom  = get_local_symmetric_kernels(X, **kernel_args)[0]\n\n    assert np.allclose(K_alchemy, K_custom), \"Error in alchemy\"\n\n    nooverlap = np.eye(100)\n    \n    kernel_args = {\n            \"alchemy\": \"off\",\n            \"kernel\": \"gaussian\",\n            \"kernel_args\": {\n                \"sigma\": [2.5],\n                },\n            }\n    \n    K_noalchemy = get_local_symmetric_kernels(X, **kernel_args)[0]\n    \n    kernel_args = {\n            \"alchemy\": nooverlap,\n            \"kernel\": \"gaussian\",\n            \"kernel_args\": {\n                \"sigma\": [2.5],\n                },\n            }\n    K_custom  = get_local_symmetric_kernels(X, **kernel_args)[0]\n\n    assert np.allclose(K_noalchemy, K_custom), \"Error in no-alchemy\"\n\ndef test_fchl_linear():\n\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    # Parse file containing PBE0/def2-TZVP heats of formation and xyz filenames\n    data = get_energies(test_dir + \"/data/hof_qm7.txt\")\n\n    # Generate a list of qml.Compound() objects\"\n    mols = []\n\n    for xyz_file in sorted(data.keys())[:5]:\n\n        # Initialize the qml.Compound() objects\n        mol = Compound(xyz=test_dir + \"/qm7/\" + xyz_file)\n\n        # This is a Molecular Coulomb matrix sorted by row norm\n        mol.representation = generate_representation(mol.coordinates, \\\n                                mol.nuclear_charges, cut_distance=1e6)\n        mols.append(mol)\n\n    X = np.array([mol.representation for mol in mols])\n\n    K = get_local_symmetric_kernels(X)[0]\n\n    K_test = np.zeros((len(mols),len(mols)))\n\n    kernel_args = {\n            \"kernel\": \"linear\",\n            \"kernel_args\": {\"c\": [1.0],},\n        }\n\n    for i, Xi in enumerate(X):\n        Sii = get_atomic_kernels(Xi[:mols[i].natoms], Xi[:mols[i].natoms], **kernel_args)[0]\n        for j, Xj in enumerate(X):\n\n\n            Sjj = get_atomic_kernels(Xj[:mols[j].natoms], Xj[:mols[j].natoms], **kernel_args)[0]\n\n            Sij = get_atomic_kernels(Xi[:mols[i].natoms], Xj[:mols[j].natoms], **kernel_args)[0]\n\n            for ii in range(Sii.shape[0]):\n                for jj in range(Sjj.shape[0]):\n\n                    l2 = Sii[ii,ii] + Sjj[jj,jj] - 2 * Sij[ii,jj]\n                    K_test[i,j] += np.exp(- l2 / (2*(2.5**2)))\n\n    assert np.allclose(K, K_test), \"Error in FCHL linear kernels\"\n\n\ndef test_fchl_polynomial():\n\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    # Parse file containing PBE0/def2-TZVP heats of formation and xyz filenames\n    data = get_energies(test_dir + \"/data/hof_qm7.txt\")\n\n    # Generate a list of qml.Compound() objects\"\n    mols = []\n\n    for xyz_file in sorted(data.keys())[:5]:\n\n        # Initialize the qml.Compound() objects\n        mol = Compound(xyz=test_dir + \"/qm7/\" + xyz_file)\n\n        # This is a Molecular Coulomb matrix sorted by row norm\n        mol.representation = generate_representation(mol.coordinates, \\\n                                mol.nuclear_charges, cut_distance=1e6)\n        mols.append(mol)\n\n    X = np.array([mol.representation for mol in mols])\n    \n    polynomial_kernel_args = {\n        \"kernel\": \"polynomial\",\n        \"kernel_args\": {\n            \"alpha\": [2.0],\n            \"c\": [3.0],\n            \"d\": [4.0],\n        },\n    }\n\n    linear_kernel_args = {\n        \"kernel\": \"linear\",\n        \"kernel_args\": {\n            \"c\": [0.0],\n        },\n    }\n\n\n    K = get_local_symmetric_kernels(X, **polynomial_kernel_args)[0]\n\n    K_test = np.zeros((len(mols),len(mols)))\n\n    for i, Xi in enumerate(X):\n        for j, Xj in enumerate(X):\n\n            Sij = get_atomic_kernels(Xi[:mols[i].natoms], Xj[:mols[j].natoms], **linear_kernel_args)[0]\n\n            for ii in range(Sij.shape[0]):\n                for jj in range(Sij.shape[1]):\n\n                    K_test[i,j] += (2.0 * Sij[ii,jj] + 3.0)**4.0\n\n    assert np.allclose(K, K_test), \"Error in FCHL polynomial kernels\"\n\n\ndef test_fchl_sigmoid():\n\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    # Parse file containing PBE0/def2-TZVP heats of formation and xyz filenames\n    data = get_energies(test_dir + \"/data/hof_qm7.txt\")\n\n    # Generate a list of qml.Compound() objects\"\n    mols = []\n\n    for xyz_file in sorted(data.keys())[:5]:\n\n        # Initialize the qml.Compound() objects\n        mol = Compound(xyz=test_dir + \"/qm7/\" + xyz_file)\n\n        # This is a Molecular Coulomb matrix sorted by row norm\n        mol.representation = generate_representation(mol.coordinates, \\\n                                mol.nuclear_charges, cut_distance=1e6)\n        mols.append(mol)\n\n    X = np.array([mol.representation for mol in mols])\n    \n    sigmoid_kernel_args = {\n        \"kernel\": \"sigmoid\",\n        \"kernel_args\": {\n            \"alpha\": [2.0],\n            \"c\": [3.0],\n        },\n    }\n\n    linear_kernel_args = {\n        \"kernel\": \"linear\",\n        \"kernel_args\": {\n            \"c\": [0.0],\n        },\n    }\n\n\n    K = get_local_symmetric_kernels(X, **sigmoid_kernel_args)[0]\n\n    K_test = np.zeros((len(mols),len(mols)))\n\n    for i, Xi in enumerate(X):\n        for j, Xj in enumerate(X):\n\n            Sij = get_atomic_kernels(Xi[:mols[i].natoms], Xj[:mols[j].natoms], **linear_kernel_args)[0]\n\n            for ii in range(Sij.shape[0]):\n                for jj in range(Sij.shape[1]):\n\n                    # K_test[i,j] += (2.0 * Sij[ii,jj] + 3.0)**4.0\n                    K_test[i,j] += np.tanh(2.0 * Sij[ii,jj] + 3.0)\n\n    assert np.allclose(K, K_test), \"Error in FCHL sigmoid kernels\"\n\n\ndef test_fchl_multiquadratic():\n\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    # Parse file containing PBE0/def2-TZVP heats of formation and xyz filenames\n    data = get_energies(test_dir + \"/data/hof_qm7.txt\")\n\n    # Generate a list of qml.Compound() objects\"\n    mols = []\n\n    for xyz_file in sorted(data.keys())[:5]:\n\n        # Initialize the qml.Compound() objects\n        mol = Compound(xyz=test_dir + \"/qm7/\" + xyz_file)\n\n        # This is a Molecular Coulomb matrix sorted by row norm\n        mol.representation = generate_representation(mol.coordinates, \\\n                                mol.nuclear_charges, cut_distance=1e6)\n        mols.append(mol)\n\n    X = np.array([mol.representation for mol in mols])\n    \n    kernel_args = {\n        \"kernel\": \"multiquadratic\",\n        \"kernel_args\": {\n            \"c\": [2.0],\n        },\n    }\n\n    linear_kernel_args = {\n        \"kernel\": \"linear\",\n        \"kernel_args\": {\n            \"c\": [0.0],\n        },\n    }\n\n\n    K = get_local_symmetric_kernels(X, **kernel_args)[0]\n\n    K_test = np.zeros((len(mols),len(mols)))\n\n    for i, Xi in enumerate(X):\n        Sii = get_atomic_kernels(Xi[:mols[i].natoms], Xi[:mols[i].natoms], **linear_kernel_args)[0]\n        for j, Xj in enumerate(X):\n\n            Sjj = get_atomic_kernels(Xj[:mols[j].natoms], Xj[:mols[j].natoms], **linear_kernel_args)[0]\n            Sij = get_atomic_kernels(Xi[:mols[i].natoms], Xj[:mols[j].natoms], **linear_kernel_args)[0]\n\n            for ii in range(Sii.shape[0]):\n                for jj in range(Sjj.shape[0]):\n\n                    l2 = Sii[ii,ii] + Sjj[jj,jj] - 2 * Sij[ii,jj]\n                    K_test[i,j] += np.sqrt(l2 + 4.0)\n\n    assert np.allclose(K, K_test), \"Error in FCHL multiquadratic kernels\"\n\n\ndef test_fchl_inverse_multiquadratic():\n\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    # Parse file containing PBE0/def2-TZVP heats of formation and xyz filenames\n    data = get_energies(test_dir + \"/data/hof_qm7.txt\")\n\n    # Generate a list of qml.Compound() objects\"\n    mols = []\n\n    for xyz_file in sorted(data.keys())[:5]:\n\n        # Initialize the qml.Compound() objects\n        mol = Compound(xyz=test_dir + \"/qm7/\" + xyz_file)\n\n        # This is a Molecular Coulomb matrix sorted by row norm\n        mol.representation = generate_representation(mol.coordinates, \\\n                                mol.nuclear_charges, cut_distance=1e6)\n        mols.append(mol)\n\n    X = np.array([mol.representation for mol in mols])\n    \n    kernel_args = {\n        \"kernel\": \"inverse-multiquadratic\",\n        \"kernel_args\": {\n            \"c\": [2.0],\n        },\n    }\n\n    linear_kernel_args = {\n        \"kernel\": \"linear\",\n        \"kernel_args\": {\n            \"c\": [0.0],\n        },\n    }\n\n\n    K = get_local_symmetric_kernels(X, **kernel_args)[0]\n\n    K_test = np.zeros((len(mols),len(mols)))\n\n    for i, Xi in enumerate(X):\n        Sii = get_atomic_kernels(Xi[:mols[i].natoms], Xi[:mols[i].natoms], **linear_kernel_args)[0]\n        for j, Xj in enumerate(X):\n\n            Sjj = get_atomic_kernels(Xj[:mols[j].natoms], Xj[:mols[j].natoms], **linear_kernel_args)[0]\n            Sij = get_atomic_kernels(Xi[:mols[i].natoms], Xj[:mols[j].natoms], **linear_kernel_args)[0]\n\n            for ii in range(Sii.shape[0]):\n                for jj in range(Sjj.shape[0]):\n\n                    l2 = Sii[ii,ii] + Sjj[jj,jj] - 2 * Sij[ii,jj]\n                    K_test[i,j] += 1.0 / np.sqrt(l2 + 4.0)\n    assert np.allclose(K, K_test), \"Error in FCHL inverse multiquadratic kernels\"\n\n\ndef test_fchl_bessel():\n\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    # Parse file containing PBE0/def2-TZVP heats of formation and xyz filenames\n    data = get_energies(test_dir + \"/data/hof_qm7.txt\")\n\n    # Generate a list of qml.Compound() objects\"\n    mols = []\n\n    for xyz_file in sorted(data.keys())[:5]:\n\n        # Initialize the qml.Compound() objects\n        mol = Compound(xyz=test_dir + \"/qm7/\" + xyz_file)\n\n        # This is a Molecular Coulomb matrix sorted by row norm\n        mol.representation = generate_representation(mol.coordinates, \\\n                                mol.nuclear_charges, cut_distance=1e6)\n        mols.append(mol)\n\n    X = np.array([mol.representation for mol in mols])\n    \n    kernel_args = {\n        \"kernel\": \"bessel\",\n        \"kernel_args\": {\n            \"sigma\": [2.0],\n            \"v\": [3.0],\n            \"n\": [2.0],\n        },\n    }\n\n    linear_kernel_args = {\n        \"kernel\": \"linear\",\n        \"kernel_args\": {\n            \"c\": [0.0],\n        },\n    }\n\n\n    K = get_local_symmetric_kernels(X, **kernel_args)[0]\n\n    K_test = np.zeros((len(mols),len(mols)))\n\n    sigma = 2.0\n    v = 3\n    n = 2\n\n\n    for i, Xi in enumerate(X):\n        Sii = get_atomic_kernels(Xi[:mols[i].natoms], Xi[:mols[i].natoms], **linear_kernel_args)[0]\n        for j, Xj in enumerate(X):\n\n            Sjj = get_atomic_kernels(Xj[:mols[j].natoms], Xj[:mols[j].natoms], **linear_kernel_args)[0]\n            Sij = get_atomic_kernels(Xi[:mols[i].natoms], Xj[:mols[j].natoms], **linear_kernel_args)[0]\n\n            for ii in range(Sii.shape[0]):\n                for jj in range(Sjj.shape[0]):\n\n                    l2 = np.sqrt(Sii[ii,ii] + Sjj[jj,jj] - 2 * Sij[ii,jj])\n\n                    K_test[i,j] += jn(v, sigma * Sij[ii,jj])/ Sij[ii,jj]**(-n*(v+1))\n\n    assert np.allclose(K, K_test), \"Error in FCHL inverse bessel kernels\"\n\n\ndef test_fchl_l2():\n\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    # Parse file containing PBE0/def2-TZVP heats of formation and xyz filenames\n    data = get_energies(test_dir + \"/data/hof_qm7.txt\")\n\n    # Generate a list of qml.Compound() objects\"\n    mols = []\n\n    for xyz_file in sorted(data.keys())[:5]:\n\n        # Initialize the qml.Compound() objects\n        mol = Compound(xyz=test_dir + \"/qm7/\" + xyz_file)\n\n        # This is a Molecular Coulomb matrix sorted by row norm\n        mol.representation = generate_representation(mol.coordinates, \\\n                                mol.nuclear_charges, cut_distance=1e6)\n        mols.append(mol)\n\n    X = np.array([mol.representation for mol in mols])\n    \n    l2_kernel_args = {\n        \"kernel\": \"l2\",\n        \"kernel_args\": {\n            \"alpha\": [1.0],\n            \"c\": [0.0],\n        },\n    }\n\n\n    K = get_local_symmetric_kernels(X)[0]\n\n    K_test = np.zeros((len(mols),len(mols)))\n\n    sigma = 2.0\n    v = 3\n    n = 2\n\n    inv_sigma = -1.0/ (2.0*2.5**2)\n\n    for i, Xi in enumerate(X):\n        for j, Xj in enumerate(X):\n\n            Sij = get_atomic_kernels(Xi[:mols[i].natoms], Xj[:mols[j].natoms],\n                    **l2_kernel_args)[0]\n\n            for ii in range(Sij.shape[0]):\n                for jj in range(Sij.shape[1]):\n\n\n                    K_test[i,j] += np.exp(Sij[ii,jj] * inv_sigma)\n\n    assert np.allclose(K, K_test), \"Error in FCHL l2 kernels\"\n\n\ndef test_fchl_matern():\n\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    # Parse file containing PBE0/def2-TZVP heats of formation and xyz filenames\n    data = get_energies(test_dir + \"/data/hof_qm7.txt\")\n\n    # Generate a list of qml.Compound() objects\"\n    mols = []\n\n    for xyz_file in sorted(data.keys())[:5]:\n\n        # Initialize the qml.Compound() objects\n        mol = Compound(xyz=test_dir + \"/qm7/\" + xyz_file)\n\n        # This is a Molecular Coulomb matrix sorted by row norm\n        mol.representation = generate_representation(mol.coordinates, \\\n                                mol.nuclear_charges, cut_distance=1e6)\n        mols.append(mol)\n\n    X = np.array([mol.representation for mol in mols])\n    \n    kernel_args = {\n        \"kernel\": \"matern\",\n        \"kernel_args\": {\n            \"sigma\": [5.0],\n            \"n\": [2.0],\n        },\n    }\n\n    linear_kernel_args = {\n        \"kernel\": \"linear\",\n        \"kernel_args\": {\n            \"c\": [0.0],\n        },\n    }\n\n\n    K = get_local_symmetric_kernels(X, **kernel_args)[0]\n\n    K_test = np.zeros((len(mols),len(mols)))\n\n    sigma = 5.0\n    n = 2\n    v = n + 0.5\n\n\n    for i, Xi in enumerate(X):\n        Sii = get_atomic_kernels(Xi[:mols[i].natoms], Xi[:mols[i].natoms], **linear_kernel_args)[0]\n        for j, Xj in enumerate(X):\n\n            Sjj = get_atomic_kernels(Xj[:mols[j].natoms], Xj[:mols[j].natoms], **linear_kernel_args)[0]\n            Sij = get_atomic_kernels(Xi[:mols[i].natoms], Xj[:mols[j].natoms], **linear_kernel_args)[0]\n\n            for ii in range(Sii.shape[0]):\n                for jj in range(Sjj.shape[0]):\n\n                    l2 = np.sqrt(Sii[ii,ii] + Sjj[jj,jj] - 2 * Sij[ii,jj])\n                    \n                    rho = (2*np.sqrt(2*v)*l2/sigma)\n\n                    for k in range(0, n+1):\n                        fact = float(factorial(n+k)) / factorial(2*n) * binom(n,k)\n                        K_test[i,j] += np.exp(-0.5 * rho) * fact * rho**(n-k)\n\n\n    assert np.allclose(K, K_test), \"Error in FCHL matern kernels\"\n\n\ndef test_fchl_cauchy():\n\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    # Parse file containing PBE0/def2-TZVP heats of formation and xyz filenames\n    data = get_energies(test_dir + \"/data/hof_qm7.txt\")\n\n    # Generate a list of qml.Compound() objects\"\n    mols = []\n\n    for xyz_file in sorted(data.keys())[:5]:\n\n        # Initialize the qml.Compound() objects\n        mol = Compound(xyz=test_dir + \"/qm7/\" + xyz_file)\n\n        # This is a Molecular Coulomb matrix sorted by row norm\n        mol.representation = generate_representation(mol.coordinates, \\\n                                mol.nuclear_charges, cut_distance=1e6)\n        mols.append(mol)\n\n    X = np.array([mol.representation for mol in mols])\n    \n    kernel_args = {\n        \"kernel\": \"cauchy\",\n        \"kernel_args\": {\n            \"sigma\": [2.0],\n        },\n    }\n\n    linear_kernel_args = {\n        \"kernel\": \"linear\",\n        \"kernel_args\": {\n            \"c\": [0.0],\n        },\n    }\n\n\n    K = get_local_symmetric_kernels(X, **kernel_args)[0]\n\n    K_test = np.zeros((len(mols),len(mols)))\n\n    for i, Xi in enumerate(X):\n        Sii = get_atomic_kernels(Xi[:mols[i].natoms], Xi[:mols[i].natoms], **linear_kernel_args)[0]\n        for j, Xj in enumerate(X):\n\n            Sjj = get_atomic_kernels(Xj[:mols[j].natoms], Xj[:mols[j].natoms], **linear_kernel_args)[0]\n            Sij = get_atomic_kernels(Xi[:mols[i].natoms], Xj[:mols[j].natoms], **linear_kernel_args)[0]\n\n            for ii in range(Sii.shape[0]):\n                for jj in range(Sjj.shape[0]):\n\n                    l2 = Sii[ii,ii] + Sjj[jj,jj] - 2 * Sij[ii,jj]\n                    K_test[i,j] += 1.0 / (1.0 + l2/2.0**2)\n\n    assert np.allclose(K, K_test), \"Error in FCHL cauchy kernels\"\n\n\ndef test_fchl_polynomial2():\n\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    # Parse file containing PBE0/def2-TZVP heats of formation and xyz filenames\n    data = get_energies(test_dir + \"/data/hof_qm7.txt\")\n\n    # Generate a list of qml.Compound() objects\"\n    mols = []\n\n    for xyz_file in sorted(data.keys())[:5]:\n\n        # Initialize the qml.Compound() objects\n        mol = Compound(xyz=test_dir + \"/qm7/\" + xyz_file)\n\n        # This is a Molecular Coulomb matrix sorted by row norm\n        mol.representation = generate_representation(mol.coordinates, \\\n                                mol.nuclear_charges, cut_distance=1e6)\n        mols.append(mol)\n\n    X = np.array([mol.representation for mol in mols])\n    \n    kernel_args = {\n        \"kernel\": \"polynomial2\",\n        \"kernel_args\": {\n            \"coeff\": [[1.0, 2.0, 3.0]],\n        },\n    }\n\n    linear_kernel_args = {\n        \"kernel\": \"linear\",\n        \"kernel_args\": {\n            \"c\": [0.0],\n        },\n    }\n\n\n    K = get_local_symmetric_kernels(X, **kernel_args)[0]\n\n    K_test = np.zeros((len(mols),len(mols)))\n\n    for i, Xi in enumerate(X):\n        Sii = get_atomic_kernels(Xi[:mols[i].natoms], Xi[:mols[i].natoms], **linear_kernel_args)[0]\n        for j, Xj in enumerate(X):\n\n            Sjj = get_atomic_kernels(Xj[:mols[j].natoms], Xj[:mols[j].natoms], **linear_kernel_args)[0]\n            Sij = get_atomic_kernels(Xi[:mols[i].natoms], Xj[:mols[j].natoms], **linear_kernel_args)[0]\n\n            for ii in range(Sii.shape[0]):\n                for jj in range(Sjj.shape[0]):\n\n                    K_test[i,j] += 1.0 + 2.0 * Sij[ii,jj] + 3.0 * Sij[ii,jj]**2\n\n    assert np.allclose(K, K_test), \"Error in FCHL polynomial2 kernels\"\n\nif __name__ == \"__main__\":\n\n    test_krr_fchl_local()\n    test_krr_fchl_global()\n    test_krr_fchl_atomic()\n    test_fchl_local_periodic()\n    \n    test_krr_fchl_alchemy()\n    \n    test_fchl_local_periodic()\n    test_fchl_alchemy()\n    test_fchl_linear()\n    test_fchl_polynomial()\n    test_fchl_sigmoid()\n    test_fchl_multiquadratic()\n    test_fchl_inverse_multiquadratic()\n    test_fchl_bessel()\n    test_fchl_l2()\n    test_fchl_matern()\n    test_fchl_cauchy()\n    test_fchl_polynomial2()\n"
  },
  {
    "path": "test/test_kernel_derivatives.py",
    "content": "# MIT License\n#\n# Copyright (c) 2017-2018 Anders Steen Christensen, Lars Andersen Bratholm\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\nfrom copy import deepcopy\n\nimport numpy as np\nimport ast\nimport csv\n\nimport qml\nfrom qml.representations import generate_acsf\n\nfrom qml.kernels import get_global_kernel\nfrom qml.kernels import get_local_kernel\nfrom qml.kernels import get_local_kernels\nfrom qml.kernels import get_local_symmetric_kernel\nfrom qml.kernels import get_local_symmetric_kernels\nfrom qml.kernels import get_atomic_local_kernel\nfrom qml.kernels import get_atomic_local_gradient_kernel\nfrom qml.kernels import get_local_gradient_kernel\nfrom qml.kernels import get_gdml_kernel\nfrom qml.kernels import get_symmetric_gdml_kernel\nfrom qml.kernels import get_gp_kernel\nfrom qml.kernels import get_symmetric_gp_kernel\n\nnp.set_printoptions(linewidth=666, edgeitems=10)\n\nCSV_FILE = \"data/amons_small.csv\"\n\nTRAINING = 7\nTEST     = 5\n\nSIGMA = 2.5\nMAX_ATOMS = 20\nDX = 1e-4\n\ndef csv_to_molecular_reps(csv_filename):\n\n    np.random.seed(667)\n\n    x = []\n    dx = []\n    f = []\n    e = []\n    n = []\n    q = []\n\n    disp_x = [[] for _ in range(4)]\n\n    with open(csv_filename, 'r') as csvfile:\n\n        df = csv.reader(csvfile, delimiter=\";\", quotechar='#')\n\n        for i, row in enumerate(df):\n\n            if i > TEST+TRAINING: break\n\n            coordinates = np.array(ast.literal_eval(row[2]))\n            nuclear_charges = ast.literal_eval(row[5])\n            atomtypes = ast.literal_eval(row[1])\n            force = np.array(ast.literal_eval(row[3]))\n            energy = float(row[6])\n\n            (x1, dx1) = generate_acsf(nuclear_charges, coordinates, pad=MAX_ATOMS, gradients=True)\n\n            x.append(x1)\n            dx.append(dx1)\n            f.append(force)\n            e.append(energy)\n            n.append(len(nuclear_charges))\n            q.append(nuclear_charges)\n\n\n            for j in range(len(nuclear_charges)):\n                for xyz in range(3):\n\n                    for k, disp in enumerate([2*DX, DX, -DX, -2*DX]):\n                        disp_coords = deepcopy(coordinates)\n\n                        disp_coords[j,xyz] += disp\n\n                        # dx1 = generate_fchl_acsf(nuclear_charges, disp_coords, **REP_PARAMS)\n                        # print(dx1.shape)\n                        dx1 = generate_acsf(nuclear_charges, disp_coords, pad=MAX_ATOMS)\n\n                        drep = dx1\n\n                        disp_x[k].append(drep)\n\n    return np.array(x), np.array(dx), e, f, np.array(disp_x), n, q\n\n\ndef test_global_kernel():\n\n    Xall, dXall, Eall, Fall, dispXall, Nall, Qall= csv_to_molecular_reps(CSV_FILE)\n\n    X  = Xall[:TRAINING]\n    Q  = Qall[:TRAINING]\n\n\n    Xs = Xall[-TEST:]\n    Qs  = Qall[-TEST:]\n\n    K1 = get_global_kernel(X, Xs, Q, Qs, SIGMA)\n    K2 = get_global_kernel(X, X, Q, Q, SIGMA)\n\n\ndef test_atomic_local_kernel():\n\n    Xall, dXall, Eall, Fall, dispXall, Nall, Qall= csv_to_molecular_reps(CSV_FILE)\n\n    X  = Xall[:TRAINING]\n    dX = dXall[:TRAINING]\n    N  = Nall[:TRAINING]\n    dispX  = dispXall[:,:sum(N)*3,:,:]\n    Q  = Qall[:TRAINING]\n\n    Xs = Xall[-TEST:]\n    dXs = dXall[-TEST:]\n    Ns = Nall[-TEST:]\n    dispXs = dispXall[:,-sum(Ns)*3:,:,:]\n    Qs  = Qall[-TEST:]\n\n    K = get_atomic_local_kernel(X, Xs, Q, Qs, SIGMA)\n\n    K_numm = np.zeros(K.shape)\n\n    idx = 0\n\n    for i in range(TRAINING):\n        for n1 in range(N[i]):\n\n            for j in range(TEST):\n                for n2 in range(Ns[j]):\n\n                    if (Q[i][n1] == Qs[j][n2]):\n                        d = np.linalg.norm(X[i,n1] - Xs[j,n2])\n                        gauss = np.exp(-d**2 / (2 * SIGMA**2))\n                        K_numm[j, idx] += gauss\n\n            idx += 1\n\n    assert np.allclose(K, K_numm), \"Error in get_local_kernel()\"\n\ndef test_local_kernel():\n\n    Xall, dXall, Eall, Fall, dispXall, Nall, Qall= csv_to_molecular_reps(CSV_FILE)\n\n    X  = Xall[:TRAINING]\n    dX = dXall[:TRAINING]\n    N  = Nall[:TRAINING]\n    dispX  = dispXall[:,:sum(N)*3,:,:]\n    Q  = Qall[:TRAINING]\n\n\n    Xs = Xall[-TEST:]\n    dXs = dXall[-TEST:]\n    Ns = Nall[-TEST:]\n    dispXs = dispXall[:,-sum(Ns)*3:,:,:]\n    Qs  = Qall[-TEST:]\n\n    K = get_local_kernel(X, X, Q, Q, SIGMA)\n    assert np.allclose(K, K.T), \"Error in symmetric get_local_kernel()\"\n    \n    Ksymm = get_local_symmetric_kernel(X, Q, SIGMA)\n    assert np.allclose(Ksymm, K), \"Error in get_local_symmetric_kernel()\"\n\n    K = get_local_kernel(X, Xs, Q, Qs, SIGMA)\n\n    K_numm = np.zeros(K.shape)\n\n    for i in range(TRAINING):\n        for n1 in range(N[i]):\n\n            for j in range(TEST):\n                for n2 in range(Ns[j]):\n                    if (Q[i][n1] == Qs[j][n2]):\n\n                        d = np.linalg.norm(X[i,n1] - Xs[j,n2])\n                        gauss = np.exp(-d**2 / (2 * SIGMA**2))\n                        K_numm[j, i] += gauss\n\n\n    assert np.allclose(K, K_numm), \"Error in get_local_kernel()\"\n\n\ndef test_atomic_local_kernel():\n\n    Xall, dXall, Eall, Fall, dispXall, Nall, Qall= csv_to_molecular_reps(CSV_FILE)\n\n    X  = Xall[:TRAINING]\n    dX = dXall[:TRAINING]\n    N  = Nall[:TRAINING]\n    dispX  = dispXall[:,:sum(N)*3,:,:]\n    Q  = Qall[:TRAINING]\n\n    Xs = Xall[-TEST:]\n    dXs = dXall[-TEST:]\n    Ns = Nall[-TEST:]\n    dispXs = dispXall[:,-sum(Ns)*3:,:,:]\n    Qs  = Qall[-TEST:]\n\n    K = get_atomic_local_kernel(X, Xs, Q, Qs, SIGMA)\n\n    K_numm = np.zeros(K.shape)\n\n    idx = 0\n\n    for i in range(TRAINING):\n        for n1 in range(N[i]):\n\n            for j in range(TEST):\n                for n2 in range(Ns[j]):\n\n                    if (Q[i][n1] == Qs[j][n2]):\n                        d = np.linalg.norm(X[i,n1] - Xs[j,n2])\n                        gauss = np.exp(-d**2 / (2 * SIGMA**2))\n                        K_numm[j, idx] += gauss\n\n            idx += 1\n\n    assert np.allclose(K, K_numm), \"Error in get_local_kernel()\"\n\n\ndef test_atomic_local_gradient():\n\n    Xall, dXall, Eall, Fall, dispXall, Nall, Qall= csv_to_molecular_reps(CSV_FILE)\n\n    X  = Xall[:TRAINING]\n    dX = dXall[:TRAINING]\n    N  = Nall[:TRAINING]\n    dispX  = dispXall[:,:sum(N)*3,:,:]\n    Q  = Qall[:TRAINING]\n\n    Xs = Xall[-TEST:]\n    dXs = dXall[-TEST:]\n    Ns = Nall[-TEST:]\n    dispXs = dispXall[:,-sum(Ns)*3:,:,:]\n    Qs  = Qall[-TEST:]\n\n    Kt_gradient = get_atomic_local_gradient_kernel(X, X, dX, Q, Q, SIGMA)\n\n    idx1 = 0\n\n    K_numm = np.zeros((4, Kt_gradient.shape[0], Kt_gradient.shape[1]))\n\n    for i in range(TRAINING):\n        for n1 in range(N[i]):\n\n\n            idx2 = 0\n            for j in range(TRAINING):\n                for n2 in range(N[j]):\n                    for xyz in range(3):\n\n                        for n_diff in range(N[j]):\n                            for k in range(4):\n                                if (Q[i][n1] == Q[j][n_diff]):\n                                    d = np.linalg.norm(X[i,n1] - dispX[k,idx2,n_diff])\n                                    gauss = np.exp(-d**2 / (2 * SIGMA**2))\n                                    K_numm[k,idx2,idx1] += gauss\n                        idx2 += 1\n            idx1 += 1\n\n    K_numm = -(-K_numm[0] + 8*K_numm[1] - 8*K_numm[2] + K_numm[3]) / (12 * DX)\n\n    assert np.allclose(Kt_gradient, K_numm), \"Error in get_atomic_local_gradient_kernel()\"\n\n\ndef test_local_gradient():\n\n    Xall, dXall, Eall, Fall, dispXall, Nall, Qall= csv_to_molecular_reps(CSV_FILE)\n\n    X  = Xall[:TRAINING]\n    dX = dXall[:TRAINING]\n    N  = Nall[:TRAINING]\n    dispX  = dispXall[:,:sum(N)*3,:,:]\n    Q  = Qall[:TRAINING]\n\n    Xs = Xall[-TEST:]\n    dXs = dXall[-TEST:]\n    Ns = Nall[-TEST:]\n    dispXs = dispXall[:,-sum(Ns)*3:,:,:]\n    Qs  = Qall[-TEST:]\n\n    Kt_gradient = get_local_gradient_kernel(X, X, dX, Q, Q, SIGMA)\n\n    idx2 = 0\n\n    K_numm = np.zeros((4, Kt_gradient.shape[0], Kt_gradient.shape[1]))\n\n    for i in range(TRAINING):\n        for n1 in range(N[i]):\n\n            idx1 = 0\n\n            for j in range(TRAINING):\n                for n2 in range(N[j]):\n                    for xyz in range(3):\n                        for n_diff in range(N[j]):\n                            for k in range(4):\n\n                                if (Q[i][n1] == Q[j][n_diff]):\n                                    d = np.linalg.norm(X[i,n1] - dispX[k,idx1,n_diff])\n                                    gauss = np.exp(-d**2 / (2 * SIGMA**2))\n                                    K_numm[k,idx1,idx2] += gauss\n\n                        idx1 += 1\n        idx2 += 1\n\n    K_numm = -(-K_numm[0] + 8*K_numm[1] - 8*K_numm[2] + K_numm[3]) / (12 * DX)\n\n    assert np.allclose(Kt_gradient, K_numm), \"Error in get_local_gradient_kernel()\"\n\n\ndef test_gdml_kernel():\n\n    Xall, dXall, Eall, Fall, dispXall, Nall, Qall= csv_to_molecular_reps(CSV_FILE)\n\n    X  = Xall[:TRAINING]\n    dX = dXall[:TRAINING]\n    N  = Nall[:TRAINING]\n    dispX  = dispXall[:,:sum(N)*3,:,:]\n    Q  = Qall[:TRAINING]\n\n    Xs = Xall[-TEST:]\n    dXs = dXall[-TEST:]\n    Ns = Nall[-TEST:]\n    dispXs = dispXall[:,-sum(Ns)*3:,:,:]\n    Qs  = Qall[-TEST:]\n\n    Kt_gdml = get_gdml_kernel(X, Xs, dX, dXs, Q, Qs, SIGMA)\n\n    idx1 = 0\n\n    K_numm = np.zeros(Kt_gdml.shape)\n\n    for i in range(TRAINING):\n        for n1 in range(N[i]):\n            for xyz1 in range(3):\n                for n_diff1 in range(N[i]):\n\n                    idx2 = 0\n\n                    for j in range(TEST):\n                        for n2 in range(Ns[j]):\n                            for xyz2 in range(3):\n                                for n_diff2 in range(Ns[j]):\n\n\n                                    if (Q[i][n_diff1] == Qs[j][n_diff2]):\n                                        # displacements = [2*DX, DX, -DX, -2*DX]\n\n                                        d = np.linalg.norm(dispX[1,idx1,n_diff1] - dispXs[1,idx2,n_diff2])\n                                        gauss1 = np.exp(-d**2 / (2 * SIGMA**2))\n\n                                        d = np.linalg.norm(dispX[1,idx1,n_diff1] - dispXs[2,idx2,n_diff2])\n                                        gauss2 = np.exp(-d**2 / (2 * SIGMA**2))\n\n                                        d = np.linalg.norm(dispX[2,idx1,n_diff1] - dispXs[1,idx2,n_diff2])\n                                        gauss3 = np.exp(-d**2 / (2 * SIGMA**2))\n\n                                        d = np.linalg.norm(dispX[2,idx1,n_diff1] - dispXs[2,idx2,n_diff2])\n                                        gauss4 = np.exp(-d**2 / (2 * SIGMA**2))\n\n                                        gauss = (gauss1 - gauss2 - gauss3 + gauss4 )/ (4*DX*DX)\n                                        K_numm[idx2,idx1] += gauss\n\n                                idx2 += 1\n\n                idx1 += 1\n\n    # Numerical hessian has quite large error, probably around 1e-7, so setting atol to 1e-6.\n    assert np.allclose(Kt_gdml, K_numm, atol=1e-6), \"Error in get_gdml_kernel()\"\n\n\ndef test_symmetric_gdml_kernel():\n\n    Xall, dXall, Eall, Fall, dispXall, Nall, Qall= csv_to_molecular_reps(CSV_FILE)\n\n    X  = Xall[:TRAINING]\n    dX = dXall[:TRAINING]\n    N  = Nall[:TRAINING]\n    dispX  = dispXall[:,:sum(N)*3,:,:]\n    Q  = Qall[:TRAINING]\n\n    Xs = Xall[-TEST:]\n    dXs = dXall[-TEST:]\n    Ns = Nall[-TEST:]\n    dispXs = dispXall[:,-sum(Ns)*3:,:,:]\n    Qs  = Qall[-TEST:]\n\n    K = get_gdml_kernel(X, X, dX, dX, Q, Q, SIGMA)\n    K_symm = get_symmetric_gdml_kernel(X, dX, Q,  SIGMA)\n\n    assert np.allclose(K, K_symm), \"Error in get_symmetric_gdml_kernel()\"\n\n\ndef test_gp_kernel():\n\n    Xall, dXall, Eall, Fall, dispXall, Nall, Qall= csv_to_molecular_reps(CSV_FILE)\n\n    X  = Xall[:TRAINING]\n    dX = dXall[:TRAINING]\n    N  = Nall[:TRAINING]\n    dispX  = dispXall[:,:sum(N)*3,:,:]\n    Q  = Qall[:TRAINING]\n\n    Xs = Xall[-TEST:]\n    dXs = dXall[-TEST:]\n    Ns = Nall[-TEST:]\n    dispXs = dispXall[:,-sum(Ns)*3:,:,:]\n    Qs  = Qall[-TEST:]\n\n    K = get_gp_kernel(X, Xs, dX, dXs, Q, Qs, SIGMA)\n\n    K_uu = get_local_kernel(X, Xs, Q, Qs, SIGMA)\n    assert np.allclose(K[:TEST,:TRAINING], K_uu), \"Error: Fail in Gaussian Process kernel K_uu\"\n\n    K_ug = get_local_gradient_kernel(X, Xs, dXs,  Q, Qs, SIGMA)\n    assert np.allclose(K[TEST:,:TRAINING], K_ug), \"Error: Fail in Gaussian Process kernel K_ug\"\n\n    K_gu = get_local_gradient_kernel(Xs, X, dX,  Qs, Q, SIGMA)\n    assert np.allclose(K[:TEST,TRAINING:], K_gu.T), \"Error: Fail in Gaussian Process kernel K_gu\"\n\n    K_gg = get_gdml_kernel(X, Xs, dX, dXs,  Q, Qs, SIGMA)\n\n    assert np.allclose(K[TEST:,TRAINING:], K_gg), \"Error: Fail in Gaussian Process kernel K_gg\"\n\n    K1_symm = get_gp_kernel(X, X, dX, dX, Q, Q, SIGMA)\n    K2_symm = get_symmetric_gp_kernel(X, dX, Q, SIGMA)\n    assert np.allclose(K1_symm, K2_symm), \"Error: Fail in Gaussian Process symmetric kernel\"\n\n\ndef test_local_kernels():\n\n    Xall, dXall, Eall, Fall, dispXall, Nall, Qall= csv_to_molecular_reps(CSV_FILE)\n\n    X  = Xall[:TRAINING]\n    dX = dXall[:TRAINING]\n    N  = Nall[:TRAINING]\n    dispX  = dispXall[:,:sum(N)*3,:,:]\n    Q  = Qall[:TRAINING]\n\n\n    Xs = Xall[-TEST:]\n    dXs = dXall[-TEST:]\n    Ns = Nall[-TEST:]\n    dispXs = dispXall[:,-sum(Ns)*3:,:,:]\n    Qs  = Qall[-TEST:]\n\n    sigma1 = 2.5\n    sigma2 = 25.0\n\n    K1 = get_local_kernel(X, Xs, Q, Qs, sigma1)\n    K2 = get_local_kernel(X, Xs, Q, Qs, sigma2)\n    K3 = get_local_kernel(X, Xs, Q, Qs, 10.0)\n    K4 = get_local_kernel(X, Xs, Q, Qs, 2.0)\n\n    K5 = get_local_kernel(X, Xs, Q, Qs, 3.0)\n\n    K = get_local_kernels(X, Xs, Q, Qs, [sigma1, sigma2,10.0,2.0,3.0])\n\n\n    assert np.allclose(K1, K[0]), \"Error in get_local_kernels() 1\"\n    assert np.allclose(K2, K[1]), \"Error in get_local_kernels() 2\"\n\n    K1 = get_local_kernel(X, X, Q, Q, sigma1)\n    K2 = get_local_symmetric_kernel(X, Q, sigma2)\n\n    K  = get_local_symmetric_kernels(X, Q, [sigma1, sigma2])\n\n    assert np.allclose(K1, K[0]), \"Error in get_local_symmetric_kernels() 1\"\n    assert np.allclose(K2, K[1]), \"Error in get_local_symmetric_kernels() 2\"\n\nif __name__ == \"__main__\":\n\n    test_local_kernel()\n    test_atomic_local_kernel()\n    test_atomic_local_gradient()\n    test_local_gradient()\n    test_gdml_kernel()\n    test_symmetric_gdml_kernel()\n    test_gp_kernel()\n    test_global_kernel()\n    test_local_kernels()\n"
  },
  {
    "path": "test/test_kernels.py",
    "content": "# MIT License\n#\n# Copyright (c) 2017-2018 Anders Steen Christensen, Lars Andersen Bratholm\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\nfrom __future__ import print_function\n\nimport sys\nimport os\nimport numpy as np\nimport scipy\nfrom scipy.stats import wasserstein_distance\n\nimport sklearn\nfrom sklearn.decomposition import KernelPCA\n\nimport qml\nfrom qml.kernels import wasserstein_kernel\nfrom qml.kernels import laplacian_kernel\nfrom qml.kernels import gaussian_kernel\nfrom qml.kernels import laplacian_kernel_symmetric\nfrom qml.kernels import gaussian_kernel_symmetric\nfrom qml.kernels import linear_kernel\nfrom qml.kernels import matern_kernel\nfrom qml.kernels import sargan_kernel\nfrom qml.kernels import kpca\n\ndef get_energies(filename):\n    \"\"\" Returns a dictionary with heats of formation for each xyz-file.\n    \"\"\"\n\n    f = open(filename, \"r\")\n    lines = f.readlines()\n    f.close()\n\n    energies = dict()\n\n    for line in lines:\n        tokens = line.split()\n\n        xyz_name = tokens[0]\n        hof = float(tokens[1])\n\n        energies[xyz_name] = hof\n\n    return energies\n\ndef test_laplacian_kernel():\n\n    np.random.seed(666)\n\n    n_train = 25\n    n_test = 20\n\n    # List of dummy representations\n    X = np.random.rand(n_train, 1000)\n    Xs = np.random.rand(n_test, 1000)\n\n    sigma = 100.0\n\n    Ktest = np.zeros((n_train, n_test))\n\n    for i in range(n_train):\n        for j in range(n_test):\n            Ktest[i,j] = np.exp( np.sum(np.abs(X[i] - Xs[j])) / (-1.0 * sigma))\n\n    K = laplacian_kernel(X, Xs, sigma)\n\n    # Compare two implementations:\n    assert np.allclose(K, Ktest), \"Error in Laplacian kernel\"\n\n    Ksymm = laplacian_kernel(X, X, sigma)\n\n    # Check for symmetry:\n    assert np.allclose(Ksymm, Ksymm.T), \"Error in Laplacian kernel\"\n\n    Ksymm2 = laplacian_kernel_symmetric(X, sigma)\n\n    # Check for symmetry:\n    assert np.allclose(Ksymm, Ksymm2), \"Error in Laplacian kernel\"\n\ndef test_gaussian_kernel():\n\n    np.random.seed(666)\n\n    n_train = 25\n    n_test = 20\n\n    # List of dummy representations\n    X = np.random.rand(n_train, 1000)\n    Xs = np.random.rand(n_test, 1000)\n\n    sigma = 100.0\n\n    Ktest = np.zeros((n_train, n_test))\n\n    for i in range(n_train):\n        for j in range(n_test):\n            Ktest[i,j] = np.exp( np.sum(np.square(X[i] - Xs[j])) / (-2.0 * sigma**2))\n\n    K = gaussian_kernel(X, Xs, sigma)\n\n    # Compare two implementations:\n    assert np.allclose(K, Ktest), \"Error in Gaussian kernel\"\n\n    Ksymm = gaussian_kernel(X, X, sigma)\n\n    # Check for symmetry:\n    assert np.allclose(Ksymm, Ksymm.T), \"Error in Gaussian kernel\"\n\n    Ksymm2 = gaussian_kernel_symmetric(X, sigma)\n\n    # Check for symmetry:\n    assert np.allclose(Ksymm, Ksymm2), \"Error in Gaussian kernel\"\n\ndef test_linear_kernel():\n\n    np.random.seed(666)\n\n    n_train = 25\n    n_test = 20\n\n    # List of dummy representations\n    X = np.random.rand(n_train, 1000)\n    Xs = np.random.rand(n_test, 1000)\n\n    sigma = 100.0\n\n    Ktest = np.zeros((n_train, n_test))\n\n    for i in range(n_train):\n        for j in range(n_test):\n            Ktest[i,j] = np.dot(X[i], Xs[j])\n\n    K = linear_kernel(X, Xs)\n\n    # Compare two implementations:\n    assert np.allclose(K, Ktest), \"Error in linear kernel\"\n\n    Ksymm = linear_kernel(X, X)\n\n    # Check for symmetry:\n    assert np.allclose(Ksymm, Ksymm.T), \"Error in linear kernel\"\n\ndef test_matern_kernel():\n\n    np.random.seed(666)\n\n    for metric in (\"l1\", \"l2\"):\n        for order in (0, 1, 2):\n            matern(metric, order)\n\ndef matern(metric, order):\n\n    n_train = 25\n    n_test = 20\n\n    # List of dummy representations\n    X = np.random.rand(n_train, 1000)\n    Xs = np.random.rand(n_test, 1000)\n\n    sigma = 100.0\n\n    Ktest = np.zeros((n_train, n_test))\n\n    for i in range(n_train):\n        for j in range(n_test):\n\n            if metric == \"l1\":\n                d = np.sum(abs(X[i] - Xs[j]))\n            else:\n                d = np.sqrt(np.sum((X[i] - Xs[j])**2))\n\n            if order == 0:\n                Ktest[i,j] = np.exp( - d / sigma)\n            elif order == 1:\n                Ktest[i,j] = np.exp( - np.sqrt(3) * d / sigma) \\\n                    * (1 + np.sqrt(3) * d / sigma)\n            else:\n                Ktest[i,j] = np.exp( - np.sqrt(5) * d / sigma) \\\n                    * (1 + np.sqrt(5) * d / sigma + 5.0/3 * d**2 / sigma**2)\n\n    K = matern_kernel(X, Xs, sigma, metric = metric, order = order)\n\n    # Compare two implementations:\n    assert np.allclose(K, Ktest), \"Error in Matern kernel\"\n\n    Ksymm = matern_kernel(X, X, sigma, metric = metric, order = order)\n\n    # Check for symmetry:\n    assert np.allclose(Ksymm, Ksymm.T), \"Error in Matern kernel\"\n\ndef test_sargan_kernel():\n\n    np.random.seed(666)\n\n    for ngamma in (0, 1, 2):\n        sargan(ngamma)\n\ndef sargan(ngamma):\n\n    n_train = 25\n    n_test = 20\n\n    gammas = np.random.random(ngamma)\n\n    # List of dummy representations\n    X = np.random.rand(n_train, 1000)\n    Xs = np.random.rand(n_test, 1000)\n\n    sigma = 100.0\n\n    Ktest = np.zeros((n_train, n_test))\n\n    for i in range(n_train):\n        for j in range(n_test):\n            d = np.sum(abs(X[i] - Xs[j]))\n\n            factor = 1\n            for k, gamma in enumerate(gammas):\n                factor += gamma / sigma**(k+1) * d ** (k+1)\n            Ktest[i,j] = np.exp( - d / sigma) * factor\n\n    K = sargan_kernel(X, Xs, sigma, gammas)\n\n    # Compare two implementations:\n    assert np.allclose(K, Ktest), \"Error in Sargan kernel\"\n\n    Ksymm = sargan_kernel(X, X, sigma, gammas)\n\n    # Check for symmetry:\n    assert np.allclose(Ksymm, Ksymm.T), \"Error in Sargan kernel\"\n\n\ndef array_nan_close(a, b):\n    # Compares arrays, ignoring nans\n\n    m = np.isfinite(a) & np.isfinite(b)\n    return np.allclose(a[m], b[m], atol=1e-8, rtol=0.0)\n\n\ndef test_kpca():\n\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    # Parse file containing PBE0/def2-TZVP heats of formation and xyz filenam\n    data = get_energies(test_dir + \"/data/hof_qm7.txt\")\n\n    # Generate a list of qml.Compound() objects\n    mols = []\n\n    keys = sorted(data.keys())\n\n    np.random.seed(666)\n    np.random.shuffle(keys)\n\n    n_mols = 100\n\n    for xyz_file in keys[:n_mols]:\n\n        mol = qml.Compound(xyz=test_dir + \"/qm7/\" + xyz_file)\n        mol.properties = data[xyz_file]\n        mol.generate_bob()\n        mols.append(mol)\n\n    X = np.array([mol.representation for mol in mols])\n    K = laplacian_kernel(X, X, 2e5)\n\n    pcas_qml = kpca(K, n=10)\n    pcas_sklearn = KernelPCA(10, eigen_solver=\"dense\", kernel='precomputed').fit_transform(K)\n\n    assert array_nan_close(np.abs(pcas_sklearn.T), np.abs(pcas_qml)), \"Error in Kernel PCA decomposition.\"\n\ndef test_wasserstein_kernel():\n\n    np.random.seed(666)\n\n    n_train = 5\n    n_test = 3\n\n    # List of dummy representations\n    X =  np.array(np.random.randint(0, 10, size=(n_train, 3)), dtype=np.float)\n    Xs = np.array(np.random.randint(0, 10, size=(n_test, 3)), dtype=np.float)\n\n    sigma = 100.0\n\n    Ktest = np.zeros((n_train, n_test))\n\n    for i in range(n_train):\n        for j in range(n_test):\n            Ktest[i,j] = np.exp( wasserstein_distance(X[i], Xs[j]) / (-1.0 * sigma))\n\n    K = wasserstein_kernel(X, Xs, sigma)\n\n    # Compare two implementations:\n    assert np.allclose(K, Ktest), \"Error in Wasserstein kernel\"\n\n    Ksymm = wasserstein_kernel(X, X, sigma)\n\n    # Check for symmetry:\n    assert np.allclose(Ksymm, Ksymm.T), \"Error in Wasserstein kernel\"\n\nif __name__ == \"__main__\":\n\n    test_laplacian_kernel()\n    test_gaussian_kernel()\n    test_linear_kernel()\n    test_matern_kernel()\n    test_sargan_kernel()\n    test_wasserstein_kernel()\n    test_kpca()\n\n"
  },
  {
    "path": "test/test_math.py",
    "content": "# MIT License\n#\n# Copyright (c) 2017 Anders Steen Christensen\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\nimport os\n\nimport numpy as np\n\nfrom copy import deepcopy\n\nimport qml\nimport qml.math\n\ndef test_cho_solve():\n\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    A_ref = np.loadtxt(test_dir + \"/data/K_local_gaussian.txt\")\n    y_ref = np.loadtxt(test_dir + \"/data/y_cho_solve.txt\")\n\n    A = deepcopy(A_ref) \n    y = deepcopy(y_ref) \n    x_qml   = qml.math.cho_solve(A,y)\n\n    # Check arrays are unchanged\n    assert np.allclose(y, y_ref)\n    assert np.allclose(A, A_ref)\n\n    A = deepcopy(A_ref) \n    x_scipy = np.linalg.solve(A, y)\n\n    # Check for correct solution\n    assert np.allclose(x_qml, x_scipy)\n\n\ndef test_cho_invert():\n\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    A_ref = np.loadtxt(test_dir + \"/data/K_local_gaussian.txt\")\n\n    A = deepcopy(A_ref) \n    Ai_qml = qml.math.cho_invert(A)\n\n    # Check A is unchanged\n    assert np.allclose(A, A_ref)\n\n    A = deepcopy(A_ref) \n    one = np.eye(A.shape[0])\n    \n    # Check that it is a true inverse\n    assert np.allclose(np.matmul(A, Ai_qml), one, atol=1e-7)\n\n\ndef test_bkf_invert():\n\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    A_ref = np.loadtxt(test_dir + \"/data/K_local_gaussian.txt\")\n\n    A = deepcopy(A_ref) \n    Ai_qml = qml.math.bkf_invert(A)\n\n    # Check A is unchanged\n    assert np.allclose(A, A_ref)\n\n    A = deepcopy(A_ref) \n    one = np.eye(A.shape[0])\n   \n    np.set_printoptions(linewidth=20000)\n    assert np.allclose(np.matmul(A, Ai_qml), one, atol=1e-7)\n\n\ndef test_bkf_solve():\n\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    A_ref = np.loadtxt(test_dir + \"/data/K_local_gaussian.txt\")\n    y_ref = np.loadtxt(test_dir + \"/data/y_cho_solve.txt\")\n\n    A = deepcopy(A_ref) \n    y = deepcopy(y_ref)\n    x_qml   = qml.math.bkf_solve(A,y)\n\n    # Check arrays are unchanged\n    assert np.allclose(y, y_ref)\n    assert np.allclose(A, A_ref)\n\n    A = deepcopy(A_ref) \n    y = deepcopy(y_ref) \n    x_scipy = np.linalg.solve(A, y)\n\n    # Check for correct solution\n    assert np.allclose(x_qml, x_scipy)\n\n\nif __name__ == \"__main__\":\n    test_cho_solve()\n    test_cho_invert()\n    test_bkf_invert()\n    test_bkf_solve()\n"
  },
  {
    "path": "test/test_mrmp.py",
    "content": "# MIT License\n#\n# Copyright (c) 2018 Silvia Amabilino\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\n\n\"\"\"\nThis test checks if all the ways of setting up the estimator MRMP work.\n\"\"\"\n\nimport numpy as np\nfrom qml.aglaia.aglaia import MRMP\nfrom qml.utils import InputError\nimport glob\nimport os\nimport shutil\ntry:\n    import tensorflow as tf\nexcept ImportError:\n    print(\"Tensorflow not found but is needed for mrmp class.\")\n    raise SystemExit\n\ndef test_set_representation():\n    \"\"\"\n    This function tests the method MRMP._set_representation.\n    \"\"\"\n    try:\n        MRMP(representation_name='unsorted_coulomb_matrix', representation_params={'slatm_sigma1': 0.05})\n        raise Exception\n    except InputError:\n        pass\n\n    try:\n        MRMP(representation_name='coulomb_matrix')\n        raise Exception\n    except InputError:\n        pass\n\n    try:\n        MRMP(representation_name='slatm', representation_params={'slatm_alchemy': 0.05})\n        raise Exception\n    except InputError:\n        pass\n\n    parameters ={'slatm_sigma1': 0.07, 'slatm_sigma2': 0.04, 'slatm_dgrid1': 0.02, 'slatm_dgrid2': 0.06,\n                                'slatm_rcut': 5.0, 'slatm_rpower': 7, 'slatm_alchemy': True}\n\n    estimator = MRMP(representation_name='slatm', representation_params=parameters)\n\n    assert estimator.representation_name == 'slatm'\n    assert estimator.slatm_parameters == parameters\n\ndef test_set_properties():\n    \"\"\"\n    This test checks that the MRMP.set_properties method works.\n    \"\"\"\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    energies = np.loadtxt(test_dir + '/CN_isobutane/prop_kjmol_training.txt',\n                          usecols=[1])\n\n    estimator = MRMP(representation_name='unsorted_coulomb_matrix')\n\n    assert estimator.properties == None\n\n    estimator.set_properties(energies)\n\n    assert np.all(estimator.properties == energies)\n\ndef test_set_descriptor():\n    \"\"\"\n    This test checks that the set_descriptor function works as expected.\n    \"\"\"\n\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    data_correct = np.load(test_dir + \"/data/CN_isopent_light_UCM.npz\")\n    data_incorrect = np.load(test_dir + \"/data/local_slatm_ch4cn_light.npz\")\n    descriptor_correct = data_correct[\"arr_0\"]\n    descriptor_incorrect = data_incorrect[\"arr_0\"]\n\n    estimator = MRMP()\n\n    assert estimator.representation == None\n\n    estimator.set_representations(representations=descriptor_correct)\n\n    assert np.all(estimator.representation == descriptor_correct)\n\n    # Pass a descriptor with the wrong shape\n    try:\n        estimator.set_representations(representations=descriptor_incorrect)\n        raise Exception\n    except InputError:\n        pass\n\ndef test_fit_1():\n    \"\"\"\n    This function tests the first way of preparing for fitting the neural network: \n    Compounds are created from xyz files and the energies are stored in the estimator.\n    The fit method is called with the indices of the molecules we want to fit.\n    \"\"\"\n\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    filenames = glob.glob(test_dir + \"/CN_isobutane/*.xyz\")\n    energies = np.loadtxt(test_dir + '/CN_isobutane/prop_kjmol_training.txt',\n                          usecols=[1])\n    filenames.sort()\n\n    available_representations = ['sorted_coulomb_matrix', 'unsorted_coulomb_matrix', 'bag_of_bonds', 'slatm']\n\n    for rep in available_representations:\n        estimator = MRMP(representation_name=rep)\n        estimator.generate_compounds(filenames[:100])\n        estimator.set_properties(energies[:100])\n        estimator.generate_representation()\n\n        idx = np.arange(0, 100)\n        estimator.fit(idx)\n\ndef test_fit_2():\n    \"\"\"\n    This function tests a second way of fitting the descriptor:\n    The premade descriptors are stored in the estimator together with the energies.\n    The fit method is called with the indices of the molecules we want to fit.\n    \"\"\"\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    data = np.load(test_dir + \"/data/CN_isopent_light_UCM.npz\")\n    descriptor = data[\"arr_0\"]\n    energies = data[\"arr_1\"]\n\n    estimator = MRMP()\n    estimator.set_representations(representations=descriptor)\n    estimator.set_properties(energies)\n\n    idx = np.arange(0, 100)\n    estimator.fit(idx)\n\ndef test_fit_3():\n    \"\"\"\n    This function tests a third way of fitting the descriptor: \n    The data is passed directly to the fit function.\n    \"\"\"\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    data = np.load(test_dir + \"/data/CN_isopent_light_UCM.npz\")\n    descriptor = data[\"arr_0\"]\n    energies = data[\"arr_1\"]\n\n    estimator = MRMP()\n    estimator.fit(descriptor, energies)\n\ndef test_fit_4():\n    \"\"\"\n    This function tests a third way of fitting the descriptor:\n    The data is passed directly to the fit function.\n    \"\"\"\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    data = np.load(test_dir + \"/data/CN_isopent_light_UCM.npz\")\n    descriptor = data[\"arr_0\"]\n    energies = data[\"arr_1\"]\n\n    estimator = MRMP(tensorboard=True, tensorboard_subdir=\"./tb_test_4\")\n    estimator.fit(descriptor, energies)\n\n    shutil.rmtree(\"./tb_test_4\")\n\ndef test_score():\n    \"\"\"\n    This function tests that all the scoring functions work.\n    \"\"\"\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    data = np.load(test_dir + \"/data/CN_isopent_light_UCM.npz\")\n    descriptor = data[\"arr_0\"]\n    energies = data[\"arr_1\"]\n\n    estimator_1 = MRMP(scoring_function='mae')\n    estimator_1.fit(descriptor, energies)\n    estimator_1.score(descriptor, energies)\n\n    estimator_2 = MRMP(scoring_function='r2')\n    estimator_2.fit(descriptor, energies)\n    estimator_2.score(descriptor, energies)\n\n    estimator_3 = MRMP(scoring_function='rmse')\n    estimator_3.fit(descriptor, energies)\n    estimator_3.score(descriptor, energies)\n\ndef test_save_local():\n    \"\"\"\n    This function tests the saving and the loading of a trained model.\n    \"\"\"\n\n    x = np.linspace(-10.0, 10.0, 2000)\n    y = x ** 2\n\n    x = np.reshape(x, (x.shape[0], 1))\n\n    estimator = MRMP()\n    estimator.fit(x=x, y=y)\n\n    score_after_training = estimator.score(x, y)\n    estimator.save_nn(save_dir=\"saved_test_model\")\n\n    estimator.load_nn(save_dir=\"saved_test_model\")\n    score_after_loading = estimator.score(x, y)\n\n    assert score_after_loading == score_after_training\n\n    shutil.rmtree(\"./saved_test_model\")\n\ndef test_load_external():\n    \"\"\"\n    This function tests if a model that has been trained on a different computer can be loaded and used on a different\n    computer.\n    \"\"\"\n    tf.reset_default_graph()\n\n    test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    x = np.linspace(-10.0, 10.0, 2000)\n    y = x ** 2\n    x = np.reshape(x, (x.shape[0], 1))\n\n    estimator = MRMP()\n    estimator.load_nn(test_dir + \"/saved_model\")\n\n    score_after_loading = estimator.score(x, y)\n    score_on_other_machine = -24.101043\n\n    assert np.isclose(score_after_loading, score_on_other_machine)\n\n# def test_get_params():\n#     \"\"\"\n#     This test checks whether the function get_params inherited by BaseEstimator works properly.\n#     \"\"\"\n#\n#     slatm_params = {'slatm_sigma1': 0.1, 'slatm_sigma2': 0.2}\n#\n#     estimator = MRMP(l1_reg=0.1, l2_reg=0.3, representation_params=slatm_params, representation='slatm')\n#\n#     parameters = estimator.get_params()\n#\n#     assert parameters[\"l1_reg\"] == 0.1\n#     assert parameters[\"l2_reg\"] == 0.3\n#\n#     if not type(parameters[\"representation_params\"]) is dict:\n#         raise InputError(\"The descriptor parameters should be a dictionary.\")\n#\n#     for key, value in slatm_params.items():\n#         params_in_estimator = parameters[\"representation_params\"]\n#         assert value == params_in_estimator[key]\n\nif __name__ == \"__main__\":\n\n    test_set_properties()\n    test_set_descriptor()\n    test_set_representation()\n    test_fit_1()\n    test_fit_2()\n    test_fit_3()\n    test_fit_4()\n    test_score()\n    test_load_external()\n    # test_get_params()\n"
  },
  {
    "path": "test/test_neural_network.py",
    "content": "# MIT License\n#\n# Copyright (c) 2018 Silvia Amabilino, Lars Andersen Bratholm\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\n\"\"\"\nTests directly related to the class _NN and it's children.\n\n\"\"\"\nimport tensorflow as tf\nimport numpy as np\n\n# TODO relative imports\nfrom qml.aglaia.aglaia import MRMP\nfrom qml.utils import InputError\n\n\n# ------------ ** All functions to test the inputs to the classes ** ---------------\n\ndef hidden_layer_sizes(C):\n    # Exceptions that are supposed to be caught\n    def catch(s):\n        try:\n            C(hidden_layer_sizes = s)\n            raise Exception\n        except InputError:\n            pass\n\n    # This should not raise an exception\n    C(hidden_layer_sizes = [4,5])\n    C(hidden_layer_sizes = (4,5))\n    C(hidden_layer_sizes = [4.0])\n\n    # This should be caught\n    catch([])\n    catch([0,4])\n    catch([4.2])\n    catch([\"x\"])\n    catch([None])\n    catch(None)\n    catch(4)\n    catch([0])\n\ndef l1_reg(C):\n    # Exceptions that are supposed to be caught\n    def catch(s):\n        try:\n            C(l1_reg = s)\n            raise Exception\n        except InputError:\n            pass\n\n    # This should not raise an exception\n    C(l1_reg = 0.1)\n    C(l1_reg = 0.0)\n\n    # This should be caught\n    catch(-0.1)\n    catch(\"x\")\n    catch(None)\n    catch([0])\n\ndef l2_reg(C):\n    # Exceptions that are supposed to be caught\n    def catch(s):\n        try:\n            C(l2_reg = s)\n            raise Exception\n        except InputError:\n            pass\n\n    # This should not raise an exception\n    C(l2_reg = 0.1)\n    C(l2_reg = 0.0)\n\n    # This should be caught\n    catch(-0.1)\n    catch(\"x\")\n    catch(None)\n    catch([0])\n\ndef batch_size(C):\n    # Exceptions that are supposed to be caught\n    def catch(s):\n        try:\n            C(batch_size = s)\n            raise Exception\n        except InputError:\n            pass\n\n    # This should not raise an exception\n    C(batch_size = 2)\n    C(batch_size = \"auto\")\n\n    # This should be caught\n    catch(1)\n    catch(-2)\n    catch(\"x\")\n    catch(4.2)\n    catch(None)\n    catch(2.0)\n\ndef learning_rate(C):\n    # Exceptions that are supposed to be caught\n    def catch(s):\n        try:\n            C(learning_rate = s)\n            raise Exception\n        except InputError:\n            pass\n\n    # This should not raise an exception\n    C(learning_rate = 0.1)\n\n    # This should be caught\n    catch(0.0)\n    catch(-0.1)\n    catch(\"x\")\n    catch(None)\n\ndef iterations(C):\n    # Exceptions that are supposed to be caught\n    def catch(s):\n        try:\n            C(iterations = s)\n            raise Exception\n        except InputError:\n            pass\n\n    # This should not raise an exception\n    C(iterations = 1)\n\n    # This should be caught\n    catch(-2)\n    catch(\"x\")\n    catch(4.2)\n    catch(None)\n    catch(1.0)\n\ndef tf_dtype(C):\n    # Exceptions that are supposed to be caught\n    def catch(s):\n        try:\n            C(tf_dtype = s)\n            raise Exception\n        except InputError:\n            pass\n\n    # This should not raise an exception\n    C(tf_dtype = \"64\")\n    C(tf_dtype = 64)\n    C(tf_dtype = \"float64\")\n    C(tf_dtype = tf.float64)\n    C(tf_dtype = \"32\")\n    C(tf_dtype = 32)\n    C(tf_dtype = \"float32\")\n    C(tf_dtype = tf.float32)\n    C(tf_dtype = \"16\")\n    C(tf_dtype = 16)\n    C(tf_dtype = \"float16\")\n    C(tf_dtype = tf.float16)\n\n    # This should be caught\n    catch(8)\n    catch(\"x\")\n    catch(None)\n\ndef hl1(C):\n    # Exceptions that are supposed to be caught\n    def catch(s):\n        try:\n            C(hl1 = s)\n            raise Exception\n        except InputError:\n            pass\n\n    # This should not raise an exception\n    C(hl1 = 1)\n\n    # This should be caught\n    catch(0)\n    catch(\"x\")\n    catch(4.2)\n    catch(None)\n    catch(-1)\n    catch(1.0)\n\ndef hl2(C):\n    # Exceptions that are supposed to be caught\n    def catch(s):\n        try:\n            C(hl2 = s)\n            raise Exception\n        except InputError:\n            pass\n\n    # This should not raise an exception\n    C(hl2 = 1)\n    C(hl2 = 0)\n\n    # This should be caught\n    catch(\"x\")\n    catch(4.2)\n    catch(None)\n    catch(-1)\n    catch(1.0)\n\ndef hl3(C):\n    # Exceptions that are supposed to be caught\n    def catch(s):\n        try:\n            C(hl2 = 2, hl3 = s)\n            raise Exception\n        except InputError:\n            pass\n\n    # This should not raise an exception\n    C(hl2 = 2, hl3 = 1)\n    C(hl2 = 2, hl3 = 0)\n\n    # This should be caught\n    catch(\"x\")\n    catch(4.2)\n    catch(None)\n    catch(-1)\n    catch(1.0)\n\ndef representation(C):\n    # Exceptions that are supposed to be caught\n    def catch(s):\n        try:\n            C(representation = s)\n            raise Exception\n        except InputError:\n            pass\n\n    # This should not raise an exception\n    C(representation = \"unsorted_couLomb_matrix\")\n    C(representation = \"sorted_couLomb_matrix\")\n    C(representation = \"bag_of_bOnds\")\n    C(representation = \"slAtm\")\n\n    # This should be caught\n    catch(\"none\")\n    catch(4.2)\n    catch(None)\n    catch(-1)\n\ndef scoringfunction(C):\n    \"\"\"\n    This function checks that the function _set_scoring_function accepts only mae, rmsd and r2 as scoring functions.\n    \"\"\"\n\n    def catch(s):\n        try:\n            C(scoring_function = s)\n            raise Exception\n        except InputError:\n            pass\n\n    accepted_inputs = ['mae', 'rmse', 'r2']\n    unaccepted_inputs = [0, \"none\", True, None]\n\n    # This should not raise an exception\n    for item in accepted_inputs:\n        C(scoring_function=item)\n\n    # This should be caught\n    for item in unaccepted_inputs:\n        catch(item)\n\ndef test_input():\n    # Additional test that inheritance is ok\n\n    C = MRMP\n\n    hidden_layer_sizes(C)\n    l1_reg(C)\n    l2_reg(C)\n    batch_size(C)\n    learning_rate(C)\n    iterations(C)\n    tf_dtype(C)\n    scoringfunction(C)\n\n# --------------------- ** tests for regularisation terms ** -----------------\n\ndef test_l2_loss():\n    \"\"\"\n    This tests the evaluation of the l2 regularisation term on the weights of the neural net.\n    :return: None\n    \"\"\"\n\n    # Some example weights\n    weights = [tf.constant([2.0, 4.0], dtype=tf.float32)]\n\n    # Creating object with known l2_reg parameter\n    obj = MRMP(l2_reg=0.1)\n    expected_result = [2.0]\n\n    # Evaluating l2 term\n    l2_loss_tf = obj._l2_loss(weights=weights)\n    sess = tf.Session()\n    l2_loss = sess.run(l2_loss_tf)\n\n    # Testing\n    assert np.isclose(l2_loss, expected_result)\n\ndef test_l1_loss():\n    \"\"\"\n    This tests the evaluation of the l1 regularisation term on the weights of the neural net.\n    :return: None\n    \"\"\"\n\n    # Some example weights\n    weights = [tf.constant([2.0, 4.0], dtype=tf.float32)]\n\n    # Creating object with known l1_reg parameter\n    obj = MRMP(l1_reg=0.1)\n    expected_result = [0.6]\n\n    # Evaluating l1 term\n    l1_loss_tf = obj._l1_loss(weights=weights)\n    sess = tf.Session()\n    l1_loss = sess.run(l1_loss_tf)\n\n    # Testing\n    assert np.isclose(l1_loss, expected_result)\n\ndef test_get_batch_size():\n    \"\"\"\n    This tests the get_batch_size function\n    :return:\n    \"\"\"\n\n    example_data = [200, 50, 50]\n    possible_cases = [\"auto\", 100, 20]\n    expected_batch_sizes = [100, 50, 17]\n\n    actual_batch_sizes = []\n    for i, case in enumerate(possible_cases):\n        obj = MRMP(batch_size=case)\n        obj.n_samples = example_data[i]\n        actual_batch = obj._get_batch_size()\n        actual_batch_sizes.append(actual_batch)\n\n    for i in range(len(expected_batch_sizes)):\n        assert actual_batch_sizes[i] == expected_batch_sizes[i]\n\ndef test_fit1():\n    \"\"\"This tests that the neural net can overfit a cubic function.\"\"\"\n\n    x = np.linspace(-2.0, 2.0, 200)\n    X = np.reshape(x, (len(x), 1))\n    y = x ** 3\n\n    estimator = MRMP(hidden_layer_sizes=(5, 5, 5), learning_rate=0.01, iterations=35000)\n    estimator.fit(X, y)\n\n    x_test = np.linspace(-1.5, 1.5, 15)\n    X_test = np.reshape(x_test, (len(x_test), 1))\n    y_test = x_test ** 3\n    y_pred = estimator.predict(X_test)\n\n    y_pred_row = np.reshape(y_pred, (y_pred.shape[0],))\n    np.testing.assert_array_almost_equal(y_test, y_pred_row, decimal=1)\n\n\nif __name__ == \"__main__\":\n    test_input()\n    test_l2_loss()\n    test_l1_loss()\n    test_get_batch_size()\n    test_fit1()\n"
  },
  {
    "path": "test/test_representations.py",
    "content": "# MIT License\n#\n# Copyright (c) 2017-2018 Anders Steen Christensen, Lars Andersen Bratholm\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\nfrom __future__ import print_function\n\nfrom collections import defaultdict\nimport numpy as np\nimport os\n\nimport qml\n\nfrom qml.representations import *\n\ndef get_asize(mols, pad):\n\n    asize = defaultdict()\n\n    for mol in mols:\n        for key, value in mol.natypes.items():\n            try:\n                asize[key] = max(asize[key], value + pad)\n            except KeyError:\n                asize[key] = value + pad\n    return asize\n\ndef test_representations():\n    files = [\"qm7/0101.xyz\",\n             \"qm7/0102.xyz\",\n             \"qm7/0103.xyz\",\n             \"qm7/0104.xyz\",\n             \"qm7/0105.xyz\",\n             \"qm7/0106.xyz\",\n             \"qm7/0107.xyz\",\n             \"qm7/0108.xyz\",\n             \"qm7/0109.xyz\",\n             \"qm7/0110.xyz\"]\n\n    path = test_dir = os.path.dirname(os.path.realpath(__file__))\n\n    mols = []\n    for xyz_file in files:\n        mol = qml.Compound(xyz=path + \"/\" + xyz_file)\n        mols.append(mol)\n\n    size = max(mol.nuclear_charges.size for mol in mols) + 1\n\n    asize = get_asize(mols,1)\n\n    coulomb_matrix(mols, size, path)\n    atomic_coulomb_matrix(mols, size, path)\n    eigenvalue_coulomb_matrix(mols, size, path)\n    bob(mols, size, asize, path)\n\ndef coulomb_matrix(mols, size, path):\n\n    # Generate coulomb matrix representation, sorted by row-norm\n    for i, mol in enumerate(mols): \n        mol.generate_coulomb_matrix(size = size, sorting = \"row-norm\")\n\n    X_test = np.asarray([mol.representation for mol in mols])\n    X_ref = np.loadtxt(path + \"/data/coulomb_matrix_representation_row-norm_sorted.txt\")\n    assert np.allclose(X_test, X_ref), \"Error in coulomb matrix representation\"\n\n    # Generate coulomb matrix representation, unsorted, using the Compound class\n    for i, mol in enumerate(mols): \n        mol.generate_coulomb_matrix(size = size, sorting = \"unsorted\")\n\n    X_test = np.asarray([mol.representation for mol in mols])\n    X_ref = np.loadtxt(path + \"/data/coulomb_matrix_representation_unsorted.txt\")\n    assert np.allclose(X_test, X_ref), \"Error in coulomb matrix representation\"\n\ndef atomic_coulomb_matrix(mols, size, path):\n\n    # Generate coulomb matrix representation, sorted by distance\n    for i, mol in enumerate(mols): \n        mol.generate_atomic_coulomb_matrix(size = size, sorting = \"distance\")\n\n    X_test = np.concatenate([mol.representation for mol in mols])\n    X_ref = np.loadtxt(path + \"/data/atomic_coulomb_matrix_representation_distance_sorted.txt\")\n    assert np.allclose(X_test, X_ref), \"Error in atomic coulomb matrix representation\"\n    # Compare to old implementation (before 'indices' keyword)\n    X_ref = np.loadtxt(path + \"/data/atomic_coulomb_matrix_representation_distance_sorted_no_indices.txt\")\n    assert np.allclose(X_test, X_ref), \"Error in atomic coulomb matrix representation\"\n\n\n    # Generate coulomb matrix representation, sorted by row-norm\n    for i, mol in enumerate(mols): \n        mol.generate_atomic_coulomb_matrix(size = size, sorting = \"row-norm\")\n\n    X_test = np.concatenate([mol.representation for mol in mols])\n    X_ref = np.loadtxt(path + \"/data/atomic_coulomb_matrix_representation_row-norm_sorted.txt\")\n    assert np.allclose(X_test, X_ref), \"Error in atomic coulomb matrix representation\"\n\n    # Generate coulomb matrix representation, sorted by distance, with soft cutoffs\n    for i, mol in enumerate(mols): \n        mol.generate_atomic_coulomb_matrix(size = size, sorting = \"distance\",\n                central_cutoff = 4.0, central_decay = 0.5,\n                interaction_cutoff = 5.0, interaction_decay = 1.0)\n\n    X_test = np.concatenate([mol.representation for mol in mols])\n    X_ref = np.loadtxt(path + \"/data/atomic_coulomb_matrix_representation_distance_sorted_with_cutoff.txt\")\n    assert np.allclose(X_test, X_ref), \"Error in atomic coulomb matrix representation\"\n\n    # Generate coulomb matrix representation, sorted by row-norm, with soft cutoffs\n    for i, mol in enumerate(mols): \n        mol.generate_atomic_coulomb_matrix(size = size, sorting = \"row-norm\",\n                central_cutoff = 4.0, central_decay = 0.5,\n                interaction_cutoff = 5.0, interaction_decay = 1.0)\n\n    X_test = np.concatenate([mol.representation for mol in mols])\n    X_ref = np.loadtxt(path + \"/data/atomic_coulomb_matrix_representation_row-norm_sorted_with_cutoff.txt\")\n    assert np.allclose(X_test, X_ref), \"Error in atomic coulomb matrix representation\"\n\n    # Generate only two atoms in the coulomb matrix representation, sorted by distance\n    for i, mol in enumerate(mols): \n        mol.generate_atomic_coulomb_matrix(size = size, sorting = \"distance\")\n        representation_subset = mol.representation[1:3]\n        mol.generate_atomic_coulomb_matrix(size = size, sorting = \"distance\", indices = [1,2])\n        for i in range(2):\n            for j in range(153):\n                diff = representation_subset[i,j] - mol.representation[i,j]\n                if abs(diff) > 1e-9:\n                    print (i,j,diff, representation_subset[i,j],mol.representation[i,j])\n        assert np.allclose(representation_subset, mol.representation), \\\n                \"Error in atomic coulomb matrix representation\"\n\n    # Generate only two atoms in the coulomb matrix representation, sorted by row-norm\n    for i, mol in enumerate(mols): \n        mol.generate_atomic_coulomb_matrix(size = size, sorting = \"row-norm\")\n        representation_subset = mol.representation[1:3]\n        mol.generate_atomic_coulomb_matrix(size = size, sorting = \"row-norm\", indices = [1,2])\n        for i in range(2):\n            for j in range(153):\n                diff = representation_subset[i,j] - mol.representation[i,j]\n                if abs(diff) > 1e-9:\n                    print (i,j,diff, representation_subset[i,j],mol.representation[i,j])\n        assert np.allclose(representation_subset, mol.representation), \\\n                \"Error in atomic coulomb matrix representation\"\n\ndef eigenvalue_coulomb_matrix(mols, size, path):\n\n    # Generate coulomb matrix representation, sorted by row-norm\n    for i, mol in enumerate(mols): \n        mol.generate_eigenvalue_coulomb_matrix(size = size)\n\n    X_test = np.asarray([mol.representation for mol in mols])\n    X_ref = np.loadtxt(path + \"/data/eigenvalue_coulomb_matrix_representation.txt\")\n    assert np.allclose(X_test, X_ref), \"Error in eigenvalue coulomb matrix representation\"\n\ndef bob(mols, size, asize, path):\n\n    for i, mol in enumerate(mols): \n        mol.generate_bob(size=size, asize=asize)\n\n    X_test = np.asarray([mol.representation for mol in mols])\n    X_ref = np.loadtxt(path + \"/data/bob_representation.txt\")\n    assert np.allclose(X_test, X_ref), \"Error in bag of bonds representation\"\n\ndef print_mol(mol):\n    n = len(mol.representation.shape)\n    if n == 1:\n        for item in mol.representation:\n            print(\"{:.9e}\".format(item), end='  ')\n        print()\n    elif n == 2:\n        for atom in mol.representation:\n            for item in atom:\n                print(\"{:.9e}\".format(item), end='  ')\n            print()\n\nif __name__ == \"__main__\":\n    test_representations()\n\n"
  },
  {
    "path": "test/test_slatm.py",
    "content": "# MIT License\n#\n# Copyright (c) 2017 Anders Steen Christensen\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\nimport os\n\nimport numpy as np\n\nimport qml\nfrom qml.representations import get_slatm_mbtypes\n\n\ndef test_slatm_global_representation():\n\n    files = [\"qm7/0001.xyz\",\n             \"qm7/0002.xyz\",\n             \"qm7/0003.xyz\",\n             \"qm7/0004.xyz\",\n             \"qm7/0005.xyz\",\n             \"qm7/0006.xyz\",\n             \"qm7/0007.xyz\",\n             \"qm7/0008.xyz\",\n             \"qm7/0009.xyz\",\n             \"qm7/0010.xyz\"]\n\n    path = os.path.dirname(os.path.realpath(__file__))\n\n    mols = []\n    for xyz_file in files:\n\n        mol = qml.Compound(xyz=path + \"/\" + xyz_file)\n        mols.append(mol)\n\n    mbtypes = get_slatm_mbtypes(np.array([mol.nuclear_charges for mol in mols]))\n\n    for i, mol in enumerate(mols): \n\n        mol.generate_slatm(mbtypes, local=False)\n\n    X_qml = np.array([mol.representation for mol in mols])\n    X_ref = np.loadtxt(path + \"/data/slatm_global_representation.txt\")\n\n    assert np.allclose(X_qml, X_ref), \"Error in SLATM generation\"\n\n\ndef test_slatm_local_representation():\n\n    files = [\"qm7/0001.xyz\",\n             \"qm7/0002.xyz\",\n             \"qm7/0003.xyz\",\n             \"qm7/0004.xyz\",\n             \"qm7/0005.xyz\",\n             \"qm7/0006.xyz\",\n             \"qm7/0007.xyz\",\n             \"qm7/0008.xyz\",\n             \"qm7/0009.xyz\",\n             \"qm7/0010.xyz\"]\n\n    path = os.path.dirname(os.path.realpath(__file__))\n\n    mols = []\n    for xyz_file in files:\n\n        mol = qml.Compound(xyz=path + \"/\" + xyz_file)\n        mols.append(mol)\n\n    mbtypes = get_slatm_mbtypes(np.array([mol.nuclear_charges for mol in mols]))\n\n    for i, mol in enumerate(mols): \n        mol.generate_slatm(mbtypes, local=True)\n\n    X_qml = []\n    for i, mol in enumerate(mols): \n        for rep in mol.representation: \n            X_qml.append(rep)\n\n    X_qml = np.asarray(X_qml)\n    X_ref = np.loadtxt(path + \"/data/slatm_local_representation.txt\")\n\n    assert np.allclose(X_qml, X_ref), \"Error in SLATM generation\"\n\nif __name__ == \"__main__\":\n\n    test_slatm_global_representation()\n    test_slatm_local_representation()\n\n"
  },
  {
    "path": "test/test_symm_funct.py",
    "content": "# MIT License\n#\n# Copyright (c) 2018 Silvia Amabilino, Lars Andersen Bratholm\n#\n# Permission is hereby granted, free of charge, to any person obtaining a copy\n# of this software and associated documentation files (the \"Software\"), to deal\n# in the Software without restriction, including without limitation the rights\n# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n# copies of the Software, and to permit persons to whom the Software is\n# furnished to do so, subject to the following conditions:\n#\n# The above copyright notice and this permission notice shall be included in all\n# copies or substantial portions of the Software.\n#\n# THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n# SOFTWARE.\n\n\"\"\"\nThis file contains tests for the atom centred symmetry function module.\n\"\"\"\nfrom __future__ import print_function\n\nimport tensorflow as tf\nimport numpy as np\n\nimport qml\nfrom qml.representations import generate_acsf\nfrom qml.aglaia import symm_funct\nimport os\n\ndef pad(size, coordinates, nuclear_charges):\n\n    n_samples = len(coordinates)\n\n    padded_coordinates = np.zeros((n_samples, size, 3))\n    padded_nuclear_charges = np.zeros((n_samples, size), dtype = int)\n\n    for i in range(n_samples):\n        natoms = coordinates[i].shape[0]\n        if natoms > size:\n            print(\"natoms larger than padded size\")\n            quit()\n        padded_coordinates[i,:natoms] = coordinates[i]\n        padded_nuclear_charges[i,:natoms] = nuclear_charges[i]\n\n    return padded_coordinates, padded_nuclear_charges\n\ndef test_acsf():\n    files = [\"qm7/0101.xyz\",\n             \"qm7/0102.xyz\",\n             \"qm7/0103.xyz\",\n             \"qm7/0104.xyz\",\n             \"qm7/0105.xyz\",\n             \"qm7/0106.xyz\",\n             \"qm7/0107.xyz\",\n             \"qm7/0108.xyz\",\n             \"qm7/0109.xyz\",\n             \"qm7/0110.xyz\"]\n\n\n    path = os.path.dirname(os.path.realpath(__file__))\n\n    mols = []\n    for xyz_file in files:\n        mol = qml.Compound(xyz=path + \"/\" + xyz_file)\n        mols.append(mol)\n\n    elements = set()\n    for mol in mols:\n        elements = elements.union(mol.nuclear_charges)\n\n    elements = list(elements)\n\n    fort_acsf_gradients(mols, path, elements)\n    tf_acsf(mols, path, elements)\n    fort_acsf(mols, path, elements)\n\ndef fort_acsf(mols, path, elements):\n\n    # Generate atom centered symmetry functions representation\n    # using the Compound class\n    for i, mol in enumerate(mols):\n        mol.generate_acsf(elements = elements, bin_min=0.0)\n\n    X_test = np.concatenate([mol.representation for mol in mols])\n    X_ref = np.loadtxt(path + \"/data/acsf_representation.txt\")\n    assert np.allclose(X_test, X_ref), \"Error in ACSF representation\"\n\n    # Generate atom centered symmetry functions representation\n    # directly from the representations module\n    rep = []\n    for i, mol in enumerate(mols):\n        rep.append(generate_acsf(coordinates = mol.coordinates,\n                                 nuclear_charges = mol.nuclear_charges,\n                                 elements = elements, bin_min=0.0))\n\n    X_test = np.concatenate(rep)\n    X_ref = np.loadtxt(path + \"/data/acsf_representation.txt\")\n    assert np.allclose(X_test, X_ref), \"Error in ACSF representation\"\n\ndef tf_acsf(mols, path, elements):\n    radial_cutoff = 5\n    angular_cutoff = 5\n    n_radial_rs = 3\n    n_angular_rs = 3\n    n_theta_s = 3\n    zeta = 1.0\n    eta = 1.0\n    bin_min=0.0\n\n    element_pairs = []\n    for i, ei in enumerate(elements):\n        for ej in elements[i:]:\n            element_pairs.append([ej,ei])\n\n    max_atoms = max(mol.natoms for mol in mols)\n    xyzs, zs = pad(max_atoms, [mol.coordinates for mol in mols],\n            [mol.nuclear_charges for mol in mols])\n\n    n_samples = xyzs.shape[0]\n    max_n_atoms = zs.shape[1]\n\n    with tf.name_scope(\"Inputs\"):\n        zs_tf = tf.placeholder(shape=[n_samples, max_n_atoms], dtype=tf.int32, name=\"zs\")\n        xyz_tf = tf.placeholder(shape=[n_samples, max_n_atoms, 3], dtype=tf.float32, name=\"xyz\")\n\n    acsf_tf_t = symm_funct.generate_acsf_tf(xyz_tf, zs_tf, elements, element_pairs, radial_cutoff, angular_cutoff, n_radial_rs, n_angular_rs, n_theta_s, zeta, eta, bin_min)\n\n    sess = tf.Session()\n    sess.run(tf.global_variables_initializer())\n\n    X_test = sess.run(acsf_tf_t, feed_dict={xyz_tf: xyzs, zs_tf: zs})[zs > 0]\n    X_ref = np.loadtxt(path + \"/data/acsf_representation.txt\")\n    assert np.allclose(X_test, X_ref, atol = 1e-4), \"Error in ACSF representation\"\n\ndef fort_acsf_gradients(mols, path, elements):\n\n    # Generate atom centered symmetry functions representation\n    # and gradients using the Compound class\n    for i, mol in enumerate(mols):\n        mol.generate_acsf(elements = elements, gradients = True, bin_min=0.0)\n\n    X_test = np.concatenate([mol.representation for mol in mols])\n    X_ref = np.loadtxt(path + \"/data/acsf_representation.txt\")\n    assert np.allclose(X_test, X_ref), \"Error in ACSF representation\"\n\n    Xgrad_test = np.concatenate([mol.gradients.reshape(mol.natoms**2, mol.gradients.shape[1]*3)\n        for mol in mols])\n    Xgrad_ref = np.loadtxt(path + \"/data/acsf_gradients.txt\")\n    assert np.allclose(Xgrad_test, Xgrad_ref), \"Error in ACSF gradients\"\n\n    # Generate atom centered symmetry functions representation\n    # and gradients directly from the representations module\n    rep = []\n    grad = []\n    for i, mol in enumerate(mols):\n        r, g = generate_acsf(coordinates = mol.coordinates, nuclear_charges = mol.nuclear_charges,\n                             elements = elements, gradients = True, bin_min=0.0)\n        rep.append(r)\n        grad.append(g)\n\n    # Reshape the gradients to fit the test format\n    for i, mol in enumerate(mols):\n        g = grad[i]\n        natoms = mol.natoms\n        repsize = g.shape[1]\n        grad[i] = g.reshape(natoms ** 2, repsize * 3)\n\n    X_test = np.concatenate(rep)\n    X_ref = np.loadtxt(path + \"/data/acsf_representation.txt\")\n    assert np.allclose(X_test, X_ref), \"Error in ACSF representation\"\n\n    Xgrad_test = np.concatenate(grad, axis = 0)\n    Xgrad_ref = np.loadtxt(path + \"/data/acsf_gradients.txt\")\n    assert np.allclose(Xgrad_test, Xgrad_ref), \"Error in ACSF gradients\"\n\nif __name__ == \"__main__\":\n    test_acsf()\n\n"
  }
]