From 9c632bb1ff627f179d1106ded5f33fe695995365 Mon Sep 17 00:00:00 2001 From: Filippo Bigi <98903385+frostedoyster@users.noreply.github.com> Date: Wed, 6 Dec 2023 13:12:18 +0100 Subject: [PATCH] Add SOAP-BPNN (#7) --- .github/workflows/soap-bpnn-tests.yml | 36 + .gitignore | 3 + docs/src/models/soap-bpnn.rst | 26 + docs/src/quickstart.rst | 12 +- pyproject.toml | 3 +- src/metatensor_models/soap_bpnn/__init__.py | 2 + src/metatensor_models/soap_bpnn/default.yml | 30 + src/metatensor_models/soap_bpnn/model.py | 139 ++ .../soap_bpnn/tests/data/qm9_reduced_100.xyz | 1201 +++++++++++++++++ .../soap_bpnn/tests/data/readme.txt | 1 + .../soap_bpnn/tests/test_functionality.py | 25 + .../soap_bpnn/tests/test_invariance.py | 34 + .../soap_bpnn/tests/test_regression.py | 77 ++ .../soap_bpnn/tests/test_torchscript.py | 20 + src/metatensor_models/soap_bpnn/train.py | 44 + src/metatensor_models/utils/composition.py | 76 ++ tox.ini | 13 +- 17 files changed, 1739 insertions(+), 3 deletions(-) create mode 100644 .github/workflows/soap-bpnn-tests.yml create mode 100644 src/metatensor_models/soap_bpnn/__init__.py create mode 100644 src/metatensor_models/soap_bpnn/default.yml create mode 100644 src/metatensor_models/soap_bpnn/model.py create mode 100644 src/metatensor_models/soap_bpnn/tests/data/qm9_reduced_100.xyz create mode 100644 src/metatensor_models/soap_bpnn/tests/data/readme.txt create mode 100644 src/metatensor_models/soap_bpnn/tests/test_functionality.py create mode 100644 src/metatensor_models/soap_bpnn/tests/test_invariance.py create mode 100644 src/metatensor_models/soap_bpnn/tests/test_regression.py create mode 100644 src/metatensor_models/soap_bpnn/tests/test_torchscript.py create mode 100644 src/metatensor_models/soap_bpnn/train.py create mode 100644 src/metatensor_models/utils/composition.py diff --git a/.github/workflows/soap-bpnn-tests.yml b/.github/workflows/soap-bpnn-tests.yml new file mode 100644 index 000000000..decc628a1 --- /dev/null +++ b/.github/workflows/soap-bpnn-tests.yml @@ -0,0 +1,36 @@ +name: SOAP-BPNN tests + +on: + push: + branches: [main] + pull_request: + # Check all PR + +jobs: + tests: + runs-on: ${{ matrix.os }} + strategy: + matrix: + include: + - os: ubuntu-22.04 + python-version: "3.11" + + steps: + - uses: actions/checkout@v3 + + - name: Set up Python ${{ matrix.python-version }} + uses: actions/setup-python@v4 + with: + python-version: ${{ matrix.python-version }} + - run: pip install tox + + - name: run SOAP-BPNN tests + run: tox -e soap-bpnn-tests + env: + # Use the CPU only version of torch when building/running the code + PIP_EXTRA_INDEX_URL: https://download.pytorch.org/whl/cpu + + - name: Upload codecoverage + uses: codecov/codecov-action@v3 + with: + files: ./tests/coverage.xml diff --git a/.gitignore b/.gitignore index 68bc17f9f..c017f06e5 100644 --- a/.gitignore +++ b/.gitignore @@ -158,3 +158,6 @@ cython_debug/ # and can be added to the global gitignore or merged into this file. For a more nuclear # option (not recommended) you can uncomment the following to ignore the entire idea folder. #.idea/ + +# Models +*.pt diff --git a/docs/src/models/soap-bpnn.rst b/docs/src/models/soap-bpnn.rst index d47264022..9b75acbdf 100644 --- a/docs/src/models/soap-bpnn.rst +++ b/docs/src/models/soap-bpnn.rst @@ -2,3 +2,29 @@ SOAP-BPNN ========= This is a Behler-Parrinello neural network with SOAP features. + + +Installation +------------ + +To install the package, you can run the following command in the root +directory of the repository: + +.. code-block:: bash + + pip install .[soap-bpnn] + +This will install the package with the SOAP-BPNN dependencies. + + +Hyperparameters +--------------- + +The hyperparameters (and relative default values) for the SOAP-BPNN model are: + +.. literalinclude:: ../../../src/metatensor_models/soap_bpnn/default.yml + :language: yaml + +Any of these hyperparameters can be overridden in the training configuration file. + + diff --git a/docs/src/quickstart.rst b/docs/src/quickstart.rst index bd310ba66..797235746 100644 --- a/docs/src/quickstart.rst +++ b/docs/src/quickstart.rst @@ -5,4 +5,14 @@ You can install metatensor-models with pip: .. code-block:: bash - pip install git+https://github.com/lab-cosmo/metatensor-models.git + git clone https://github.com/lab-cosmo/metatensor-models + cd metatensor-models + pip install . + + +In addition, specific models must be installed by specifying the model name. +For example, to install the SOAP-BPNN model, you can run: + +.. code-block:: bash + + pip install .[soap-bpnn] diff --git a/pyproject.toml b/pyproject.toml index e898faefb..be063013c 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -14,7 +14,8 @@ dependencies = [ "rascaline-torch @ git+https://github.com/luthaf/rascaline#subdirectory=python/rascaline-torch", "metatensor-core", "metatensor-operations", - "metatensor-torch" + "metatensor-torch", + "pyyaml", ] keywords = [] # TODO diff --git a/src/metatensor_models/soap_bpnn/__init__.py b/src/metatensor_models/soap_bpnn/__init__.py new file mode 100644 index 000000000..204cded71 --- /dev/null +++ b/src/metatensor_models/soap_bpnn/__init__.py @@ -0,0 +1,2 @@ +from .model import SoapBPNN # noqa: F401 +from .train import train # noqa: F401 diff --git a/src/metatensor_models/soap_bpnn/default.yml b/src/metatensor_models/soap_bpnn/default.yml new file mode 100644 index 000000000..5fa4d8c5b --- /dev/null +++ b/src/metatensor_models/soap_bpnn/default.yml @@ -0,0 +1,30 @@ +# default hyperparameters for the SOAP-BPNN model + +soap: + cutoff: 5.0 + max_radial: 8 + max_angular: 6 + atomic_gaussian_width: 0.3 + radial_basis: + Gto: {} + center_atom_weight: 1.0 + cutoff_function: + ShiftedCosine: + width: 1.0 + radial_scaling: + Willatt2018: + rate: 1.0 + scale: 2.0 + exponent: 7.0 + +bpnn: + num_hidden_layers: 2 + num_neurons_per_layer: 32 + activation_function: SiLU + +training: + batch_size: 8 + num_epochs: 100 + learning_rate: 0.001 + log_interval: 10 + checkpoint_interval: 25 diff --git a/src/metatensor_models/soap_bpnn/model.py b/src/metatensor_models/soap_bpnn/model.py new file mode 100644 index 000000000..58f1c0508 --- /dev/null +++ b/src/metatensor_models/soap_bpnn/model.py @@ -0,0 +1,139 @@ +from typing import Dict, List + +import metatensor.torch +import rascaline.torch +import torch +from metatensor.torch import Labels, TensorBlock, TensorMap + +from ..utils.composition import apply_composition_contribution + + +class MLPMap(torch.nn.Module): + def __init__(self, all_species: List[int], hypers: dict) -> None: + super().__init__() + + activation_function_name = hypers["activation_function"] + if activation_function_name == "SiLU": + self.activation_function = torch.nn.SiLU() + else: + raise ValueError( + f"Unsupported activation function: {activation_function_name}" + ) + + # Build a neural network for each species + nns_per_species = [] + for _ in all_species: + module_list = [ + torch.nn.Linear(hypers["input_size"], hypers["num_neurons_per_layer"]), + torch.nn.SiLU(), + ] + for _ in range(hypers["num_hidden_layers"]): + module_list.append( + torch.nn.Linear( + hypers["num_neurons_per_layer"], hypers["num_neurons_per_layer"] + ) + ) + module_list.append(torch.nn.SiLU()) + + # If there are no hidden layers, the number of inputs + # for the last layer is the input size + n_inputs_last_layer = ( + hypers["num_neurons_per_layer"] + if hypers["num_hidden_layers"] > 0 + else hypers["input_size"] + ) + + module_list.append( + torch.nn.Linear(n_inputs_last_layer, hypers["output_size"]) + ) + nns_per_species.append(torch.nn.Sequential(*module_list)) + + # Create a module dict to store the neural networks + self.layers = torch.nn.ModuleDict( + {str(species): nn for species, nn in zip(all_species, nns_per_species)} + ) + + def forward(self, features: TensorMap) -> TensorMap: + # Create a list of the blocks that are present in the features: + present_blocks = [ + int(features.keys.entry(i).values.item()) + for i in range(features.keys.values.shape[0]) + ] + + new_blocks: List[TensorBlock] = [] + for species_str, network in self.layers.items(): + species = int(species_str) + if species not in present_blocks: + pass # continue is not accepted by torchscript here + else: + block = features.block({"species_center": species}) + output_values = network(block.values) + new_blocks.append( + TensorBlock( + values=output_values, + samples=block.samples, + components=block.components, + properties=Labels.range("properties", output_values.shape[-1]), + ) + ) + + return TensorMap(keys=features.keys, blocks=new_blocks) + + +class SoapBPNN(torch.nn.Module): + def __init__(self, all_species: List[int], hypers: Dict) -> None: + super().__init__() + self.all_species = all_species + + # creates a composition weight tensor that can be directly indexed by species, + # this can be left as a tensor of zero or set from the outside using + # set_composition_weights (recommended for better accuracy) + self.register_buffer( + "composition_weights", torch.zeros(max(self.all_species) + 1) + ) + + self.soap_calculator = rascaline.torch.SoapPowerSpectrum(**hypers["soap"]) + hypers_bpnn = hypers["bpnn"] + hypers_bpnn["input_size"] = ( + len(all_species) ** 2 + * hypers["soap"]["max_radial"] ** 2 + * (hypers["soap"]["max_angular"] + 1) + ) + hypers_bpnn["output_size"] = 1 + self.bpnn = MLPMap(all_species, hypers_bpnn) + self.neighbor_species_1_labels = Labels( + names=["species_neighbor_1"], + values=torch.tensor(all_species).reshape(-1, 1), + ) + self.neighbor_species_2_labels = Labels( + names=["species_neighbor_2"], + values=torch.tensor(all_species).reshape(-1, 1), + ) + + def forward(self, systems: List[rascaline.torch.System]) -> Dict[str, TensorMap]: + soap_features = self.soap_calculator(systems) + + device = soap_features.block(0).values.device + soap_features = soap_features.keys_to_properties( + self.neighbor_species_1_labels.to(device) + ) + soap_features = soap_features.keys_to_properties( + self.neighbor_species_2_labels.to(device) + ) + + atomic_energies = self.bpnn(soap_features) + atomic_energies = apply_composition_contribution( + atomic_energies, self.composition_weights + ) + atomic_energies = atomic_energies.keys_to_samples("species_center") + + # Sum the atomic energies coming from the BPNN to get the total energy + total_energies = metatensor.torch.sum_over_samples( + atomic_energies, ["center", "species_center"] + ) + + return {"energy": total_energies} + + def set_composition_weights(self, input_composition_weights: torch.Tensor) -> None: + # all species that are not present retain their weight of zero + self.composition_weights[self.all_species] = input_composition_weights diff --git a/src/metatensor_models/soap_bpnn/tests/data/qm9_reduced_100.xyz b/src/metatensor_models/soap_bpnn/tests/data/qm9_reduced_100.xyz new file mode 100644 index 000000000..14b2a0416 --- /dev/null +++ b/src/metatensor_models/soap_bpnn/tests/data/qm9_reduced_100.xyz @@ -0,0 +1,1201 @@ +5 +Properties=species:S:1:pos:R:3 A=157.7118 B=157.70997 C=157.70699 mu=0 alpha=13.21 epsHOMO=-0.3877 epsLUMO=0.1171 epsgap=0.5048 =35.3641 zpve=0.044749 U0=-40.47893 U=-40.476062 H=-40.475117 G=-40.498597 Cv=6.469 pbc="F F F" +C -0.01269814 1.08580416 0.00800100 +H 0.00215042 -0.00603132 0.00197612 +H 1.01173084 1.46375116 0.00027657 +H -0.54081507 1.44752661 -0.87664372 +H -0.52381363 1.43793264 0.90639729 +4 +Properties=species:S:1:pos:R:3 A=293.60975 B=293.54111 C=191.39397 mu=1.6256 alpha=9.46 epsHOMO=-0.257 epsLUMO=0.0829 epsgap=0.3399 =26.1563 zpve=0.034358 U0=-56.525887 U=-56.523026 H=-56.522082 G=-56.544961 Cv=6.316 pbc="F F F" +N -0.04042605 1.02410775 0.06256380 +H 0.01725746 0.01254521 -0.02737716 +H 0.91578937 1.35874519 -0.02875776 +H -0.52027774 1.34353213 -0.77554261 +3 +Properties=species:S:1:pos:R:3 A=799.58812 B=437.90386 C=282.94545 mu=1.8511 alpha=6.31 epsHOMO=-0.2928 epsLUMO=0.0687 epsgap=0.3615 =19.0002 zpve=0.021375 U0=-76.404702 U=-76.401867 H=-76.400922 G=-76.422349 Cv=6.002 pbc="F F F" +O -0.03436050 0.97753957 0.00760159 +H 0.06476649 0.02057220 0.00153463 +H 0.87179037 1.30079240 0.00069313 +4 +Properties=species:S:1:pos:R:3 A=0 B=35.6100361 C=35.6100361 mu=0 alpha=16.28 epsHOMO=-0.2845 epsLUMO=0.0506 epsgap=0.3351 =59.5248 zpve=0.026841 U0=-77.308427 U=-77.305527 H=-77.304583 G=-77.327429 Cv=8.574 pbc="F F F" +C 0.59953949 0.00000000 1.00000000 +C -0.59953949 0.00000000 1.00000000 +H -1.66163859 0.00000000 1.00000000 +H 1.66163859 0.00000000 1.00000000 +3 +Properties=species:S:1:pos:R:3 A=0 B=44.593883 C=44.593883 mu=2.8937 alpha=12.99 epsHOMO=-0.3604 epsLUMO=0.0191 epsgap=0.3796 =48.7476 zpve=0.016601 U0=-93.411888 U=-93.40937 H=-93.408425 G=-93.431246 Cv=6.278 pbc="F F F" +C -0.01332393 1.13246572 0.00827589 +N 0.00231072 -0.01915859 0.00192873 +H -0.02780270 2.19894930 0.01415379 +4 +Properties=species:S:1:pos:R:3 A=285.48839 B=38.9823 C=34.29892 mu=2.1089 alpha=14.18 epsHOMO=-0.267 epsLUMO=-0.0406 epsgap=0.2263 =59.9891 zpve=0.026603 U0=-114.483613 U=-114.480746 H=-114.479802 G=-114.505268 Cv=6.413 pbc="F F F" +C -0.01397770 1.18021143 0.00775250 +O 0.00231399 -0.01966366 0.00216107 +H 0.91496029 1.78951117 0.00395656 +H -0.95910972 1.76401798 0.01718284 +8 +Properties=species:S:1:pos:R:3 A=80.46225 B=19.90649 C=19.90633 mu=0 alpha=23.95 epsHOMO=-0.3385 epsLUMO=0.1041 epsgap=0.4426 =109.5031 zpve=0.074542 U0=-79.764152 U=-79.760666 H=-79.759722 G=-79.787269 Cv=10.098 pbc="F F F" +C -0.01870400 1.52558201 0.01043281 +C 0.00210374 -0.00388191 0.00199882 +H 0.99487275 1.93974324 0.00294120 +H -0.54207611 1.92361063 -0.86511735 +H -0.52524112 1.91417308 0.90002399 +H 0.52548654 -0.40190784 0.87754395 +H -1.01147651 -0.41803380 0.00950849 +H 0.50862619 -0.39247040 -0.88760117 +6 +Properties=species:S:1:pos:R:3 A=127.83497 B=24.85872 C=23.97872 mu=1.5258 alpha=16.97 epsHOMO=-0.2653 epsLUMO=0.0784 epsgap=0.3437 =83.794 zpve=0.051208 U0=-115.679136 U=-115.675816 H=-115.674872 G=-115.701876 Cv=8.751 pbc="F F F" +C -0.00828817 1.39046978 -0.00560069 +O -0.00797038 -0.02504537 0.02030606 +H 1.00658338 1.81556366 0.00348335 +H -0.54657475 1.79916975 -0.87390126 +H -0.52288871 1.72555240 0.89907326 +H 0.44142019 -0.33354425 -0.77152059 +7 +Properties=species:S:1:pos:R:3 A=160.28041 B=8.59323 C=8.59321 mu=0.7156 alpha=28.78 epsHOMO=-0.2609 epsLUMO=0.0613 epsgap=0.3222 =177.1963 zpve=0.05541 U0=-116.609549 U=-116.60555 H=-116.604606 G=-116.633775 Cv=12.482 pbc="F F F" +C -0.01782102 1.46435788 0.01009397 +C 0.00208816 0.00950777 0.00201200 +C 0.01834085 -1.19180518 -0.00450508 +H 0.99782210 1.87425349 0.00260606 +H -0.54220434 1.85801178 -0.86721192 +H -0.52533306 1.84834356 0.90148138 +H 0.03231658 -2.25314823 -0.01025999 +6 +Properties=species:S:1:pos:R:3 A=159.03567 B=9.22327 C=9.22324 mu=3.8266 alpha=24.45 epsHOMO=-0.3264 epsLUMO=0.0376 epsgap=0.364 =160.7223 zpve=0.045286 U0=-132.71815 U=-132.714563 H=-132.713619 G=-132.742149 Cv=10.287 pbc="F F F" +C -0.01788629 1.46712787 0.01011311 +C 0.00173819 0.01035260 0.00207588 +N 0.01765235 -1.14452926 -0.00420445 +H 1.00202941 1.86089927 0.00245401 +H -0.54398848 1.84479901 -0.87075460 +H -0.52707783 1.83518166 0.90486329 +7 +Properties=species:S:1:pos:R:3 A=57.22434 B=10.11122 C=9.07368 mu=2.5682 alpha=25.11 epsHOMO=-0.254 epsLUMO=-0.0198 epsgap=0.2342 =166.9728 zpve=0.055355 U0=-153.787612 U=-153.783728 H=-153.782784 G=-153.812518 Cv=11.219 pbc="F F F" +C -0.00294482 1.50991366 0.00867278 +C 0.02608284 0.00327563 -0.03745912 +O 0.94228801 -0.65507035 -0.45682576 +H 0.92278802 1.92634242 -0.39146557 +H -0.86201540 1.87852481 -0.56479538 +H -0.15050638 1.84393383 1.04289100 +H -0.89443009 -0.48643408 0.35774865 +6 +Properties=species:S:1:pos:R:3 A=73.8472 B=11.34793 C=9.83639 mu=3.7286 alpha=21.57 epsHOMO=-0.2543 epsLUMO=0.0302 epsgap=0.2845 =145.3078 zpve=0.045279 U0=-169.860788 U=-169.856903 H=-169.855958 G=-169.885594 Cv=10.89 pbc="F F F" +N -0.02589986 1.34614561 0.00889391 +C 0.04646728 -0.01174341 0.00120425 +O 1.07183520 -0.65258782 -0.01113313 +H 0.82535497 1.88504948 0.00373769 +H -0.90837680 1.82679638 0.01891992 +H -0.96144100 -0.47500376 0.00807391 +11 +Properties=species:S:1:pos:R:3 A=29.45018 B=8.37701 C=7.42076 mu=0.0597 alpha=34.75 epsHOMO=-0.323 epsLUMO=0.0949 epsgap=0.4179 =227.1361 zpve=0.103182 U0=-119.052475 U=-119.047927 H=-119.046983 G=-119.078157 Cv=14.84 pbc="F F F" +C -0.03113825 1.54081582 0.03192126 +C 0.01215347 0.01092235 -0.01603259 +C 0.72169129 -0.52583353 -1.26230570 +H 0.97955987 1.96459116 0.03098367 +H -0.55840223 1.94831192 -0.83816075 +H -0.54252252 1.90153531 0.93005671 +H 0.51522791 -0.36840234 0.88231134 +H -1.01070641 -0.38456999 0.02051783 +H 1.75851210 -0.17376585 -1.30871516 +H 0.74087192 -1.62024959 -1.27516511 +H 0.22023351 -0.19051179 -2.17729020 +9 +Properties=species:S:1:pos:R:3 A=35.09545 B=9.3686 C=8.1497 mu=1.4131 alpha=27.87 epsHOMO=-0.2619 epsLUMO=0.0798 epsgap=0.3417 =193.1659 zpve=0.079754 U0=-154.972731 U=-154.968412 H=-154.967467 G=-154.998148 Cv=13.546 pbc="F F F" +C -0.00860504 1.50203829 -0.00681217 +C 0.01099310 -0.01764877 -0.01377035 +O 0.68088841 -0.44041803 -1.19313210 +H 1.01153334 1.89662030 -0.01920155 +H -0.53159862 1.88076109 -0.88974659 +H -0.51674572 1.87611771 0.88710739 +H 0.52377121 -0.38912295 0.88824082 +H -1.02027544 -0.40507261 0.01690670 +H 0.69529573 -1.40179568 -1.20148495 +9 +Properties=species:S:1:pos:R:3 A=39.37691 B=10.04033 C=8.90353 mu=1.1502 alpha=28.13 epsHOMO=-0.2525 epsLUMO=0.091 epsgap=0.3435 =187.1015 zpve=0.079534 U0=-154.960361 U=-154.956045 H=-154.9551 G=-154.985747 Cv=12.934 pbc="F F F" +C -0.01482147 1.39241234 0.00567104 +O -0.00471537 -0.01360660 0.01459658 +C 0.63794893 -0.55329676 -1.11358232 +H 1.00528358 1.81015807 0.00465631 +H -0.54689560 1.79343530 -0.87251051 +H -0.53002895 1.72291969 0.91101696 +H 0.13993792 -0.25599333 -2.05098375 +H 1.69265275 -0.23868382 -1.17477743 +H 0.59959435 -1.64180161 -1.02407616 +9 +Properties=species:S:1:pos:R:3 A=20.15852 B=20.15302 C=12.5891 mu=0.0005 alpha=30.82 epsHOMO=-0.2888 epsLUMO=0.1042 epsgap=0.393 =155.8145 zpve=0.081231 U0=-117.824798 U=-117.821426 H=-117.820482 G=-117.849087 Cv=11.041 pbc="F F F" +C -0.01193280 1.51433198 0.01031700 +C 1.30299118 0.77886562 -0.00617842 +C 0.00867174 0.00767042 0.00201032 +H -0.30541464 2.01702117 0.92533239 +H -0.32275498 2.02680156 -0.89347839 +H 1.88493396 0.79145020 -0.92119393 +H 1.90226631 0.78165391 0.89766373 +H -0.27088043 -0.51289125 0.91137474 +H -0.28821983 -0.50310409 -0.90740824 +7 +Properties=species:S:1:pos:R:3 A=25.77385 B=22.12109 C=14.18066 mu=1.7675 alpha=24.04 epsHOMO=-0.2682 epsLUMO=0.1042 epsgap=0.3724 =129.891 zpve=0.057289 U0=-153.742562 U=-153.73941 H=-153.738466 G=-153.766642 Cv=9.176 pbc="F F F" +C 0.01537720 1.41764380 0.00956287 +C 1.26478161 0.64923984 -0.00655044 +O -0.00024018 -0.00771006 0.00204055 +H -0.31763326 1.88586598 0.93475751 +H -0.33527583 1.89576673 -0.90397578 +H 1.83246682 0.56256848 -0.93193290 +H 1.85008258 0.55267938 0.90680147 +10 +Properties=species:S:1:pos:R:3 A=10.12193 B=8.49011 C=4.89615 mu=2.7362 alpha=35.53 epsHOMO=-0.2431 epsLUMO=-0.0087 epsgap=0.2344 =292.4367 zpve=0.083382 U0=-193.08834 U=-193.082969 H=-193.082024 G=-193.116476 Cv=16.893 pbc="F F F" +C -0.00310189 1.48050328 -0.17259867 +C -0.04527202 -0.02887059 0.00139493 +C 1.29705800 -0.72194415 0.16889042 +O -1.08643172 -0.64273343 0.00630393 +H 0.59403529 1.74668579 -1.05225043 +H -1.01540407 1.87034023 -0.28382265 +H 0.48099600 1.95070605 0.69099376 +H 1.82512144 -0.32470731 1.04328658 +H 1.14892507 -1.79597689 0.28554393 +H 1.93682635 -0.52949692 -0.69995403 +9 +Properties=species:S:1:pos:R:3 A=10.78886 B=9.27509 C=5.14977 mu=3.6367 alpha=31.83 epsHOMO=-0.2436 epsLUMO=0.0347 epsgap=0.2783 =267.6148 zpve=0.07319 U0=-209.159302 U=-209.15402 H=-209.153076 G=-209.187468 Cv=16.561 pbc="F F F" +C 0.00679889 1.49969736 -0.02567030 +C -0.02740385 -0.01752051 -0.14894811 +N 1.17826667 -0.63324298 0.05691721 +O -1.03721965 -0.63980649 -0.40727572 +H 0.91390280 1.92923755 -0.46100067 +H -0.87080896 1.91124186 -0.52345176 +H -0.02826124 1.78517271 1.03149125 +H 1.98405139 -0.13175861 0.38674906 +H 1.19049421 -1.63919563 0.10006209 +8 +Properties=species:S:1:pos:R:3 A=11.1475 B=10.36388 C=5.42091 mu=3.4869 alpha=28.07 epsHOMO=-0.2495 epsLUMO=0.0556 epsgap=0.3051 =244.2308 zpve=0.063824 U0=-225.221461 U=-225.217075 H=-225.216131 G=-225.247724 Cv=15.292 pbc="F F F" +N 0.03605270 1.36077873 -0.12416403 +C -0.02591138 -0.02076560 0.00200645 +N 1.21968479 -0.62334220 0.11963222 +O -1.06822866 -0.64174597 0.00865573 +H 0.80749439 1.83455148 0.32144915 +H -0.85825775 1.80373500 0.02243770 +H 1.99927148 -0.17303054 -0.33602496 +H 1.18204327 -1.62147901 -0.02109234 +14 +Properties=species:S:1:pos:R:3 A=7.75166 B=7.74847 C=4.48668 mu=0.0897 alpha=45.46 epsHOMO=-0.3167 epsLUMO=0.0843 epsgap=0.401 =355.0621 zpve=0.131146 U0=-158.342346 U=-158.336603 H=-158.335658 G=-158.370016 Cv=20.273 pbc="F F F" +C -0.03215888 1.54021598 0.01074456 +C 0.03381741 0.00745852 0.00180716 +C 0.71375572 -0.50856404 -1.27296949 +C 0.73848999 -0.52220886 1.25750907 +H 0.97522736 1.97414341 0.00528362 +H -0.56196769 1.92232326 -0.86835418 +H -0.54817239 1.91268414 0.90208039 +H -0.99752525 -0.37310578 0.00977297 +H 1.75070021 -0.15586784 -1.33269631 +H 0.73446691 -1.60328288 -1.29939696 +H 0.19367011 -0.16085589 -2.17195508 +H 0.23611990 -0.18382017 2.17005260 +H 0.75964083 -1.61713153 1.27226101 +H 1.77635866 -0.16985318 1.30053019 +12 +Properties=species:S:1:pos:R:3 A=8.67553 B=8.00568 C=4.75542 mu=1.4259 alpha=38.58 epsHOMO=-0.2612 epsLUMO=0.074 epsgap=0.3351 =318.3721 zpve=0.107673 U0=-194.267232 U=-194.261748 H=-194.260804 G=-194.294663 Cv=19.052 pbc="F F F" +C -0.03315871 1.54782566 -0.00438815 +C -0.01108534 0.01859095 0.01676117 +C 0.70938384 -0.53596711 1.23978444 +O -1.33219841 -0.51712554 0.05236057 +H 0.98215692 1.95715900 -0.03182225 +H -0.56388100 1.92087623 -0.88845865 +H -0.54082548 1.93340945 0.88575489 +H 0.51042122 -0.33767241 -0.88819176 +H 0.22240492 -0.18785860 2.15650245 +H 0.68242024 -1.62887638 1.23305141 +H 1.75434301 -0.21246950 1.25524188 +H -1.81818681 -0.15577435 -0.69553962 +6 +Properties=species:S:1:pos:R:3 A=0 B=4.4259726 C=4.4259726 mu=0 alpha=38.52 epsHOMO=-0.2599 epsLUMO=-0.0214 epsgap=0.2386 =278.6264 zpve=0.037354 U0=-153.459846 U=-153.455442 H=-153.454498 G=-153.482621 Cv=15.312 pbc="F F F" +C 0.68098021 0.00000000 0.00000000 +C -0.68098021 0.00000000 0.00000000 +C -1.88766603 0.00000000 0.00000000 +C 1.88766603 0.00000000 0.00000000 +H -2.94960000 0.00000000 0.00000000 +H 2.94960000 0.00000000 0.00000000 +5 +Properties=species:S:1:pos:R:3 A=0 B=4.5793222 C=4.5793222 mu=3.792 alpha=32.66 epsHOMO=-0.3102 epsLUMO=-0.0543 epsgap=0.2559 =260.1896 zpve=0.027259 U0=-169.557758 U=-169.553764 H=-169.55282 G=-169.581024 Cv=12.93 pbc="F F F" +C 0.01510390 0.00000000 1.00000000 +C 1.38233149 0.00000000 1.00000000 +C -1.18862525 0.00000000 1.00000000 +H -2.25177201 0.00000000 1.00000000 +N 2.54296187 0.00000000 1.00000000 +4 +Properties=species:S:1:pos:R:3 A=0 B=4.73269 C=4.73269 mu=0.0023 alpha=27.7 epsHOMO=-0.3696 epsLUMO=-0.0926 epsgap=0.277 =242.9308 zpve=0.015951 U0=-185.648533 U=-185.644825 H=-185.64388 G=-185.667652 Cv=10.398 pbc="F F F" +N 0.01745734 -1.16134217 -0.00415342 +C 0.00253212 -0.00344278 0.00179939 +C -0.01611419 1.37220987 0.00934873 +N -0.03264302 2.53008276 0.01609090 +6 +Properties=species:S:1:pos:R:3 A=68.5171 B=4.8345 C=4.51586 mu=2.7824 alpha=31.14 epsHOMO=-0.2777 epsLUMO=-0.0735 epsgap=0.2042 =268.3921 zpve=0.037208 U0=-190.624631 U=-190.620363 H=-190.619419 G=-190.650543 Cv=13.049 pbc="F F F" +O -0.06776120 -0.04233838 0.00282489 +C -0.00562945 1.16382879 0.00743862 +C 1.22985272 1.91339997 0.00028781 +C 2.23625322 2.57430970 -0.00529277 +H -0.91670701 1.79467546 0.01781352 +H 3.13429662 3.14370267 -0.01037656 +5 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=400.2236 zpve=0.083896 U0=-155.908941 U=-155.90318 H=-155.902236 G=-155.937641 Cv=17.447 pbc="F F F" +C -0.01787959 1.46676893 0.01011180 +C 0.00186644 0.01072913 0.00211109 +C 0.01819704 -1.19272861 -0.00450723 +C 0.03795170 -2.64876793 -0.01251193 +H 0.86460312 1.87589979 0.51479719 +H -0.03217624 1.87210581 -1.00791002 +H -0.90233115 1.85185524 0.53003953 +H -0.83477011 -3.06339007 0.50451436 +H 0.03276422 -3.04315564 -1.03491223 +H 0.93213486 -3.03931642 0.48626606 +10 +Properties=species:S:1:pos:R:3 A=27.39459 B=4.53005 C=4.08342 mu=0.7067 alpha=40.09 epsHOMO=-0.2592 epsLUMO=0.0566 epsgap=0.3157 =333.9589 zpve=0.084338 U0=-155.897345 U=-155.892291 H=-155.891347 G=-155.924226 Cv=17.13 pbc="F F F" +C -0.03095840 1.54775025 0.03167945 +C 0.01485375 0.00962471 -0.02082154 +C 0.69099073 -0.49954575 -1.20857624 +C 1.25222275 -0.89514467 -2.19527879 +H 0.97899300 1.96621609 0.03373834 +H -0.56082354 1.95002902 -0.83580745 +H -0.54576708 1.88225519 0.93709062 +H 0.51920135 -0.37425398 0.87496224 +H -1.00644802 -0.39030838 0.01340632 +H 1.74594541 -1.25604187 -3.06299415 +9 +Properties=species:S:1:pos:R:3 A=28.0016 B=4.67752 C=4.21765 mu=3.9233 alpha=35.38 epsHOMO=-0.3213 epsLUMO=0.034 epsgap=0.3553 =314.5335 zpve=0.07419 U0=-172.006141 U=-172.001467 H=-172.000523 G=-172.032826 Cv=14.988 pbc="F F F" +C -0.02522005 1.54773054 0.02133370 +C 0.01183939 0.00999278 -0.01556702 +C 0.68915114 -0.50836846 -1.20331488 +N 1.22565733 -0.90360846 -2.14737482 +H 0.98571620 1.96212990 0.02370153 +H -0.55522192 1.94599662 -0.84711771 +H -0.53962556 1.88294354 0.92536604 +H 0.52481910 -0.38226048 0.86933355 +H -1.00453542 -0.39832109 0.00530071 +8 +Properties=species:S:1:pos:R:3 A=32.19893 B=4.76299 C=4.30696 mu=4.4361 alpha=31.81 epsHOMO=-0.2683 epsLUMO=0.0173 epsgap=0.2855 =295.6635 zpve=0.063305 U0=-188.042067 U=-188.037478 H=-188.036534 G=-188.06863 Cv=14.488 pbc="F F F" +N -0.03608099 1.48762533 0.03678072 +C -0.01039471 0.02517605 -0.01506608 +C -1.37180956 -0.52108920 0.02739272 +N -2.44026695 -0.95956444 0.03370519 +H 0.91729752 1.83547547 0.05202682 +H -0.47162178 1.85677205 -0.80275569 +H 0.48946161 -0.40880401 -0.89715168 +H 0.52827150 -0.34533338 0.86469547 +8 +Properties=species:S:1:pos:R:3 A=35.11615 B=4.66117 C=4.22354 mu=1.7211 alpha=33.1 epsHOMO=-0.2595 epsLUMO=0.0277 epsgap=0.2872 =300.0993 zpve=0.060632 U0=-191.810916 U=-191.806025 H=-191.805081 G=-191.837634 Cv=15.855 pbc="F F F" +O -0.02013197 1.45738137 0.01010195 +C 0.00168478 0.03579980 0.00224736 +C -1.36366691 -0.47481101 0.01255056 +C -2.47902835 -0.91970202 0.02082451 +H 0.89446911 1.75736553 0.00327363 +H 0.51979028 -0.35175413 -0.88980302 +H 0.53670458 -0.36127661 0.88000894 +H -3.46773502 -1.30737009 0.02818120 +7 +Properties=species:S:1:pos:R:3 A=35.93172 B=4.83443 C=4.37827 mu=4.6788 alpha=28.56 epsHOMO=-0.3018 epsLUMO=0.0022 epsgap=0.3039 =280.6659 zpve=0.050262 U0=-207.916786 U=-207.912215 H=-207.911271 G=-207.943384 Cv=13.845 pbc="F F F" +O -0.03738221 1.44547841 0.01010769 +C 0.01292906 0.03441661 0.00209165 +C -1.35747452 -0.48874523 0.01239738 +N -2.42135277 -0.93685184 0.02016053 +H 0.86898057 1.76972949 0.00417577 +H 0.51692713 -0.36329790 -0.89215814 +H 0.53387616 -0.37278749 0.88223921 +10 +Properties=species:S:1:pos:R:3 A=26.14564 B=4.2893 C=4.12773 mu=2.6741 alpha=35.83 epsHOMO=-0.25 epsLUMO=-0.0205 epsgap=0.2295 =333.3276 zpve=0.084175 U0=-193.075202 U=-193.070116 H=-193.069171 G=-193.102798 Cv=15.954 pbc="F F F" +C 0.16879340 1.52513042 -0.15747056 +C -0.18737625 0.06194763 0.14679374 +C 0.50917645 -0.43996215 1.39125850 +O 1.18191079 -1.43565585 1.45816384 +H 1.23126511 1.63137254 -0.39632693 +H -0.40744668 1.89431681 -1.00969246 +H -0.04931034 2.17266260 0.69857432 +H -1.26905160 -0.01668067 0.32854433 +H 0.06279062 -0.60250479 -0.68474036 +H 0.35384841 0.20663370 2.28871052 +9 +Properties=species:S:1:pos:R:3 A=19.98749 B=6.11589 C=4.82584 mu=3.7071 alpha=32.78 epsHOMO=-0.2516 epsLUMO=0.0335 epsgap=0.2851 =279.7863 zpve=0.074166 U0=-209.144909 U=-209.139976 H=-209.139032 G=-209.172305 Cv=15.058 pbc="F F F" +C 0.01474916 1.47888256 -0.03509326 +N 0.18708077 0.03831317 -0.02906851 +C 0.45703661 -0.66858895 1.10069001 +O 0.58457996 -0.19876202 2.21119705 +H 0.76025289 1.96736104 -0.67198126 +H -0.98462423 1.75984483 -0.38485103 +H 0.14269849 1.82387718 0.99149397 +H 0.10386349 -0.46937726 -0.89461379 +H 0.55047568 -1.75253452 0.88868242 +8 +Properties=species:S:1:pos:R:3 A=48.62351 B=4.67298 C=4.38187 mu=3.92 alpha=29.47 epsHOMO=-0.2814 epsLUMO=0.0074 epsgap=0.2888 =293.917 zpve=0.061327 U0=-229.013797 U=-229.009003 H=-229.008059 G=-229.041086 Cv=13.885 pbc="F F F" +C 0.10653781 1.43512049 0.03336100 +O 0.42686564 0.04716929 0.09309945 +C 0.50714862 -0.63652665 -1.06318297 +O 0.76927014 -1.79955017 -1.11010475 +H 0.92349251 2.00385139 0.48465728 +H -0.03757815 1.76927183 -1.00057425 +H -0.81269569 1.60801916 0.59873287 +H 0.30458460 -0.00231902 -1.94965553 +8 +Properties=species:S:1:pos:R:3 A=36.49282 B=4.31175 C=4.04493 mu=1.7341 alpha=28.53 epsHOMO=-0.2537 epsLUMO=-0.0341 epsgap=0.2196 =303.8129 zpve=0.060508 U0=-228.992613 U=-228.987769 H=-228.986825 G=-229.019918 Cv=14.78 pbc="F F F" +O 0.19375856 1.37170995 0.31398297 +C 0.04992637 0.01405481 -0.04526239 +C -1.40888025 -0.39635680 -0.20601574 +O -1.77729462 -1.37233860 -0.80361689 +H -0.01723186 1.91269132 -0.45337758 +H 0.60440478 -0.26519766 -0.95205725 +H 0.46740406 -0.57521679 0.78176270 +H -2.11835055 0.30075962 0.29870515 +14 +Properties=species:S:1:pos:R:3 A=23.44662 B=3.60588 C=3.38683 mu=0 alpha=45.71 epsHOMO=-0.317 epsLUMO=0.0937 epsgap=0.4107 =426.2996 zpve=0.131708 U0=-158.340943 U=-158.33517 H=-158.334226 G=-158.36894 Cv=19.668 pbc="F F F" +C -0.03007624 1.55804912 0.02980774 +C 0.00707277 0.02834877 -0.00712529 +C 0.71320792 -0.52989340 -1.24765581 +C 0.75036895 -2.05959366 -1.28458957 +H 0.98195330 1.97845113 0.02800797 +H -0.55582433 1.96212343 -0.84270157 +H -0.54083762 1.92692755 0.92493697 +H 0.50928672 -0.34909049 0.89361319 +H -1.01733481 -0.36542299 0.03207393 +H 0.21098948 -0.15245770 -2.14839302 +H 1.73761331 -0.13611625 -1.28685672 +H 1.27616854 -2.46366410 -0.41210980 +H -0.26165699 -2.48000447 -1.28273552 +H 1.26108491 -2.42846444 -2.17974803 +12 +Properties=species:S:1:pos:R:3 A=26.59789 B=3.79186 C=3.53779 mu=1.3402 alpha=38.61 epsHOMO=-0.2619 epsLUMO=0.081 epsgap=0.3429 =382.8628 zpve=0.108241 U0=-194.261089 U=-194.255495 H=-194.254551 G=-194.28893 Cv=18.431 pbc="F F F" +C -0.00379012 1.52196790 0.01027996 +C -0.03589372 -0.00778254 0.00225671 +C -1.45219016 -0.56653711 0.01284386 +O -1.36799785 -1.98394604 0.00453606 +H 1.02477576 1.89411231 0.00239793 +H -0.51286674 1.93764614 -0.86653888 +H -0.49584080 1.92801344 0.90121721 +H 0.48140784 -0.39530552 -0.88316064 +H 0.49828589 -0.40486256 0.87330348 +H -1.98734220 -0.20399494 0.90666062 +H -2.00431485 -0.19459473 -0.86666460 +H -2.26171819 -2.33824298 0.01034748 +12 +Properties=species:S:1:pos:R:3 A=28.29567 B=4.14901 C=3.88349 mu=1.0363 alpha=39.34 epsHOMO=-0.2503 epsLUMO=0.0925 epsgap=0.3428 =368.9331 zpve=0.107895 U0=-194.254127 U=-194.248585 H=-194.247641 G=-194.281899 Cv=17.888 pbc="F F F" +C -0.00519551 1.50868224 0.03308760 +C 0.01316580 -0.01037819 0.01988643 +O 0.69758944 -0.46344140 1.16868979 +C 0.76688491 -1.86508183 1.24602669 +H 1.01445476 1.90423799 0.02996018 +H -0.52990866 1.89184059 -0.84726911 +H -0.51263765 1.87805843 0.92875424 +H -1.01599507 -0.40998729 0.00714282 +H 0.51093143 -0.38369435 -0.89219395 +H -0.23415841 -2.32451489 1.28977780 +H 1.30129276 -2.29853663 0.38486095 +H 1.30990287 -2.11811998 2.16013206 +10 +Properties=species:S:1:pos:R:3 A=14.79671 B=5.6956 C=4.58846 mu=0.0075 alpha=31.42 epsHOMO=-0.2594 epsLUMO=0.0584 epsgap=0.3179 =297.8398 zpve=0.085172 U0=-230.183076 U=-230.177723 H=-230.176779 G=-230.211195 Cv=16.837 pbc="F F F" +O -0.01418735 1.42642242 -0.05423651 +C -0.00391839 0.00717714 0.03496062 +C -1.42317019 -0.55560600 -0.01256639 +O -2.11229413 -0.10563875 -1.17228313 +H -0.18987882 1.64154705 -0.97555148 +H 0.59659504 -0.43315430 -0.77409095 +H 0.47311116 -0.24903733 0.98747216 +H -1.39494859 -1.64975279 -0.06283188 +H -1.96497417 -0.27216915 0.90131972 +H -2.35925991 0.80944396 -1.00614597 +12 +Properties=species:S:1:pos:R:3 A=15.61472 B=6.31363 C=5.54514 mu=0.1136 alpha=41.96 epsHOMO=-0.2727 epsLUMO=0.1012 epsgap=0.3738 =298.6061 zpve=0.109284 U0=-157.116735 U=-157.11209 H=-157.111146 G=-157.143262 Cv=16.49 pbc="F F F" +C -0.03602245 1.52092949 0.01569161 +C 0.01938487 0.01004403 0.04814953 +C 1.30891671 -0.71251995 -0.24920416 +C 0.75347423 -0.70267714 1.15564676 +H 0.90105691 1.95389291 0.38283338 +H -0.19640365 1.89437369 -1.00208569 +H -0.84685273 1.90588930 0.64451322 +H -0.88416809 -0.48001889 -0.30566335 +H 1.26900901 -1.63903068 -0.81150371 +H 2.19010738 -0.11131209 -0.44927513 +H 1.26248862 -0.09487455 1.89690028 +H 0.33540836 -1.62248918 1.54980695 +10 +Properties=species:S:1:pos:R:3 A=18.21931 B=6.63877 C=5.92459 mu=1.812 alpha=35.01 epsHOMO=-0.2633 epsLUMO=0.1052 epsgap=0.3685 =267.2979 zpve=0.085275 U0=-193.039603 U=-193.035186 H=-193.034242 G=-193.065979 Cv=14.764 pbc="F F F" +C -0.01646343 1.51830705 0.00771445 +C -0.02743227 0.01657694 -0.10889741 +C 0.77296553 -0.70131886 -1.10863115 +O 1.17212293 -0.66702969 0.26278829 +H 0.91865980 1.92914217 -0.38285880 +H -0.85158014 1.95456506 -0.55109460 +H -0.11487702 1.82596470 1.05397777 +H -0.93582598 -0.47350600 0.24682793 +H 0.44443922 -1.67201495 -1.47810622 +H 1.40538284 -0.13600339 -1.79271491 +11 +Properties=species:S:1:pos:R:3 A=16.58914 B=7.18798 C=6.11415 mu=1.1353 alpha=39.02 epsHOMO=-0.2304 epsLUMO=0.0968 epsgap=0.3271 =270.5508 zpve=0.097671 U0=-173.147782 U=-173.143343 H=-173.142399 G=-173.174073 Cv=15.298 pbc="F F F" +C -0.05275541 1.47419574 0.00999108 +N 0.01940516 0.02189947 0.06334866 +C 1.32511048 -0.56446850 -0.21420725 +C 0.78051759 -0.54057993 1.17242760 +H 0.86784202 1.97176076 0.36297285 +H -0.23845155 1.79095005 -1.02142866 +H -0.88683448 1.81938959 0.62950398 +H 1.31992909 -1.48186782 -0.79602038 +H 2.15202820 0.11020204 -0.43285248 +H 1.24563570 0.14996098 1.87499245 +H 0.37013358 -1.44020447 1.62233365 +10 +Properties=species:S:1:pos:R:3 A=16.79477 B=6.71015 C=5.86781 mu=1.3894 alpha=34.64 epsHOMO=-0.239 epsLUMO=0.0775 epsgap=0.3166 =263.966 zpve=0.085106 U0=-193.034988 U=-193.030356 H=-193.029411 G=-193.061689 Cv=15.679 pbc="F F F" +O 0.21577583 1.35386859 -0.10695107 +C 0.01628099 -0.02832718 -0.02915694 +C -0.39081465 -0.71497009 1.24315669 +C -1.35118138 -0.64280380 0.06273589 +H -0.43642338 1.79062849 0.45006761 +H 0.74981167 -0.52404050 -0.65624767 +H 0.05959375 -1.66840483 1.49729237 +H -0.61369353 -0.08848006 2.10170640 +H -2.19821932 0.03058430 0.15411451 +H -1.56395912 -1.54640426 -0.49826515 +12 +Properties=species:S:1:pos:R:3 A=10.66107 B=10.66107 C=6.30452 mu=0 alpha=41.83 epsHOMO=-0.2982 epsLUMO=0.0956 epsgap=0.3938 =268.4432 zpve=0.110511 U0=-157.115484 U=-157.111322 H=-157.110378 G=-157.141657 Cv=14.696 pbc="F F F" +C -0.02542957 1.54032578 -0.04215944 +C 1.52564399 1.50419989 0.04121276 +C 1.42146727 0.06146790 0.60844885 +C -0.02638833 -0.01070956 0.04935088 +H -0.46591372 1.99639894 0.84962894 +H -0.47900239 2.00028207 -0.92365389 +H 1.98248278 1.51375334 -0.95303183 +H 2.02191365 2.25986579 0.65522129 +H 2.14291679 -0.67956358 0.25531480 +H 1.43105853 0.05751479 1.70261879 +H -0.79053440 -0.48530296 0.66996573 +H -0.05233245 -0.47238446 -0.94236394 +10 +Properties=species:S:1:pos:R:3 A=12.06545 B=11.77731 C=6.71997 mu=1.7978 alpha=34.56 epsHOMO=-0.2424 epsLUMO=0.0859 epsgap=0.3283 =236.9759 zpve=0.086675 U0=-193.034094 U=-193.029968 H=-193.029024 G=-193.060777 Cv=12.915 pbc="F F F" +C -0.03489789 1.55259455 -0.08507691 +C 1.49349183 1.45459700 0.10114677 +O 1.42725884 0.02348990 0.27254886 +C -0.00634758 0.02236494 0.10944630 +H -0.56579210 2.11301721 0.68591527 +H -0.36628352 1.89393380 -1.06692327 +H 2.10031724 1.73525720 -0.76898349 +H 1.90023090 1.95506611 0.98896748 +H -0.51987849 -0.35595179 1.00235948 +H -0.31970062 -0.57567421 -0.75559275 +12 +Properties=species:S:1:pos:R:3 A=8.63483 B=4.11977 C=2.88825 mu=0.6875 alpha=45.37 epsHOMO=-0.2392 epsLUMO=0.0192 epsgap=0.2584 =452.5112 zpve=0.100501 U0=-248.375248 U=-248.368823 H=-248.367879 G=-248.405354 Cv=21.616 pbc="F F F" +C -0.10255370 1.49907127 -0.00133642 +C -0.00519774 -0.00343114 -0.02723470 +C -0.00688536 -0.76890740 1.26434744 +N 0.08186799 -0.69202791 -1.10087306 +O 0.07439067 0.13215394 -2.24195258 +H 0.78342093 1.94690862 -0.46354050 +H -0.96150430 1.83614082 -0.59021965 +H -0.19854173 1.87462989 1.01931607 +H -0.92620012 -0.57297946 1.82982479 +H 0.07256154 -1.84064782 1.07516863 +H 0.82937178 -0.45553340 1.90133089 +H 0.13975924 -0.51254299 -2.95389260 +10 +Properties=species:S:1:pos:R:3 A=9.17136 B=9.04195 C=4.5531 mu=1.8689 alpha=43.14 epsHOMO=-0.2029 epsLUMO=0.0499 epsgap=0.2528 =303.9808 zpve=0.082433 U0=-210.101789 U=-210.097816 H=-210.096872 G=-210.12818 Cv=14.821 pbc="F F F" +N -0.00829694 1.35362838 0.00995971 +C 1.28033254 1.82457421 -0.00022459 +C 2.12216639 0.73698898 -0.01445600 +C 1.30849904 -0.43109580 -0.01284154 +C -0.00342782 -0.01836884 0.00235736 +H -0.83243234 1.92772668 0.02122995 +H 1.48471820 2.88312630 0.00354313 +H 3.20066918 0.77343077 -0.02488416 +H 1.64810599 -1.45539683 -0.02180394 +H -0.92551647 -0.57697054 0.00839402 +9 +Properties=species:S:1:pos:R:3 A=9.77329 B=9.41192 C=4.7946 mu=3.6193 alpha=39.13 epsHOMO=-0.2253 epsLUMO=0.0332 epsgap=0.2585 =283.6817 zpve=0.071145 U0=-226.160842 U=-226.157088 H=-226.156144 G=-226.187104 Cv=13.371 pbc="F F F" +N -0.00996090 1.35636172 0.01000855 +C 1.29535422 1.79575578 -0.00047017 +C 2.05550519 0.65637438 -0.01422927 +N 1.25385745 -0.46275132 -0.01260894 +C 0.02301170 -0.00706382 0.00200146 +H -0.83195718 1.93618436 0.02132575 +H 1.54553961 2.84344998 0.00289054 +H 3.13177434 0.57569766 -0.02524155 +H -0.87667864 -0.60414531 0.00750794 +9 +Properties=species:S:1:pos:R:3 A=9.50228 B=9.29497 C=4.69874 mu=0.5571 alpha=39.2 epsHOMO=-0.2246 epsLUMO=0.0199 epsgap=0.2445 =289.005 zpve=0.069883 U0=-229.969129 U=-229.965414 H=-229.96447 G=-229.995393 Cv=13.358 pbc="F F F" +O -0.03255819 1.35065130 0.00967376 +C 1.25319237 1.79167710 -0.00030351 +C 2.11664681 0.74375623 -0.01441494 +C 1.30397796 -0.43852387 -0.01283316 +C 0.01629568 -0.00777185 0.00191294 +H 1.37951089 2.86161135 0.00427433 +H 3.19376406 0.79865501 -0.02458604 +H 1.63858893 -1.46383271 -0.02156949 +H -0.93736295 -0.50899925 0.00843891 +8 +Properties=species:S:1:pos:R:3 A=10.10926 B=9.69372 C=4.94857 mu=1.5081 alpha=35.17 epsHOMO=-0.2509 epsLUMO=0.001 epsgap=0.2519 =269.2444 zpve=0.058593 U0=-246.02915 U=-246.025614 H=-246.024669 G=-246.055309 Cv=12.04 pbc="F F F" +O -0.03808298 1.35643965 0.00975193 +C 1.26496982 1.76855319 -0.00061744 +C 2.04955750 0.66630033 -0.01406047 +N 1.24227075 -0.46732066 -0.01237541 +C 0.04019820 0.00561577 0.00183569 +H 1.43513907 2.83095265 0.00340823 +H 3.12532898 0.59783015 -0.02480757 +H -0.89387707 -0.53342154 0.00796935 +17 +Properties=species:S:1:pos:R:3 A=4.4178 B=4.41753 C=4.41717 mu=0.0003 alpha=56.01 epsHOMO=-0.3145 epsLUMO=0.0737 epsgap=0.3882 =486.2719 zpve=0.158836 U0=-197.632222 U=-197.625241 H=-197.624297 G=-197.661411 Cv=26.084 pbc="F F F" +C -0.01859029 1.53486266 0.01039904 +C 0.00210320 -0.00413672 0.00196980 +C 0.74643954 -0.51390760 1.24887638 +C -1.44190166 -0.53673615 0.01311457 +C 0.72234971 -0.50049606 -1.26445632 +H 0.99776928 1.94420529 0.00435474 +H -0.54181883 1.92841415 -0.86819911 +H -0.52758402 1.91888376 0.90148530 +H 0.25549576 -0.17602728 2.16833067 +H 0.77815389 -1.60892372 1.27088904 +H 1.77964786 -0.14975834 1.26944035 +H -1.99871895 -0.18888794 -0.86408066 +H -1.45956909 -1.63227235 0.00649916 +H -1.98088827 -0.19979639 0.90561580 +H 1.75482473 -0.13554018 -1.30118083 +H 0.75396989 -1.59524036 -1.29822280 +H 0.21358221 -0.15343900 -2.17067181 +15 +Properties=species:S:1:pos:R:3 A=4.69474 B=4.66938 C=4.47909 mu=1.384 alpha=49.04 epsHOMO=-0.2601 epsLUMO=0.0664 epsgap=0.3265 =449.0573 zpve=0.134977 U0=-233.560626 U=-233.553779 H=-233.552834 G=-233.589759 Cv=25.128 pbc="F F F" +C -0.00855999 1.54270147 0.00152717 +C 0.00506780 0.00702635 0.01856160 +C 0.76137731 -0.51839196 1.24766443 +C -1.42012774 -0.54933183 -0.02116008 +O 0.62590477 -0.48363745 -1.17657057 +H 1.01361406 1.94020776 0.00281128 +H -0.51459669 1.90702466 -0.89705781 +H -0.52214815 1.94882514 0.87918344 +H 0.28130613 -0.20165548 2.17943598 +H 0.79965506 -1.61131746 1.23022549 +H 1.79096916 -0.14072935 1.26083003 +H -1.93854829 -0.19910724 -0.91828281 +H -1.39937632 -1.64259062 -0.04563833 +H -1.98850725 -0.23059656 0.85726520 +H 1.53111188 -0.15488046 -1.19210222 +9 +Properties=species:S:1:pos:R:3 A=10.21876 B=4.04324 C=2.94978 mu=2.8579 alpha=42.02 epsHOMO=-0.2654 epsLUMO=-0.0575 epsgap=0.2079 =416.7799 zpve=0.065175 U0=-229.927277 U=-229.921622 H=-229.920677 G=-229.955843 Cv=18.723 pbc="F F F" +C -0.00693851 1.49559567 -0.01063358 +C -0.02986170 -0.01594623 0.06248673 +O -0.08815239 -0.63215062 1.10334812 +C 0.02336981 -0.70256747 -1.22062379 +C 0.06738132 -1.26058341 -2.28623129 +H 0.90429806 1.83281887 -0.51655384 +H -0.85338524 1.85556926 -0.60552819 +H -0.05237764 1.91099807 0.99695949 +H 0.10466868 -1.77036047 -3.21832617 +8 +Properties=species:S:1:pos:R:3 A=10.16063 B=4.15847 C=3.0056 mu=3.3351 alpha=37.08 epsHOMO=-0.3007 epsLUMO=-0.0889 epsgap=0.2118 =397.7757 zpve=0.05451 U0=-246.027383 U=-246.022024 H=-246.02108 G=-246.055769 Cv=16.963 pbc="F F F" +C -0.01171097 1.49973776 -0.01213268 +C -0.02919740 -0.00338745 0.07151218 +O -0.09164028 -0.64592927 1.08732241 +C 0.03831104 -0.69690258 -1.23748557 +N 0.09136286 -1.22982650 -2.26228068 +H 0.90093132 1.83370670 -0.51814928 +H -0.85663933 1.84864400 -0.61618135 +H -0.06416540 1.92131542 0.99203818 +8 +Properties=species:S:1:pos:R:3 A=10.68423 B=4.3198 C=3.07993 mu=5.1815 alpha=38.31 epsHOMO=-0.2739 epsLUMO=-0.0438 epsgap=0.2301 =384.5574 zpve=0.056619 U0=-242.19573 U=-242.190591 H=-242.189646 G=-242.223513 Cv=17.465 pbc="F F F" +N -0.05232108 1.34991769 0.15535538 +C 0.08549378 -0.01476951 0.02668890 +N 1.14555215 -0.71993906 -0.03966037 +C -1.19426556 -0.71152088 0.01802151 +N -2.22747610 -1.22790543 0.00132148 +H 0.75474469 1.91998737 -0.04411334 +H -0.94458527 1.76600473 -0.05932293 +H 1.98312429 -0.13415500 -0.02878551 +9 +Properties=species:S:1:pos:R:3 A=9.08854 B=4.42607 C=3.03169 mu=0.9461 alpha=36.51 epsHOMO=-0.2538 epsLUMO=-0.0964 epsgap=0.1574 =399.222 zpve=0.064992 U0=-267.10335 U=-267.097658 H=-267.096714 G=-267.132534 Cv=17.806 pbc="F F F" +C -0.43126066 1.30586664 -0.12758585 +C 0.25285715 -0.01026988 0.13138867 +O 0.69872099 -0.36890333 1.19604690 +C 0.38978943 -0.96773680 -1.06226208 +O -0.01611268 -0.71564293 -2.16583718 +H 0.10006565 1.85324490 -0.91332597 +H -1.44270433 1.13069361 -0.50923371 +H -0.46757554 1.89548158 0.78836479 +H 0.90329886 -1.91558845 -0.79531972 +9 +Properties=species:S:1:pos:R:3 A=10.08927 B=4.54115 C=3.13487 mu=2.7707 alpha=38.09 epsHOMO=-0.2561 epsLUMO=-0.064 epsgap=0.192 =384.4827 zpve=0.067668 U0=-263.278851 U=-263.273589 H=-263.272645 G=-263.306835 Cv=17.972 pbc="F F F" +N -0.16032929 1.08528962 -0.45398652 +C 0.18649127 -0.08762327 0.14758021 +N 1.28979627 -0.46427423 0.67927030 +C -0.94204384 -1.08440264 0.20423621 +O -2.01802205 -0.89007687 -0.30583149 +H 0.54574437 1.73837930 -0.74689246 +H -1.04684920 1.09570857 -0.93607796 +H 2.01738195 0.24991828 0.59881811 +H -0.67740148 -2.01003995 0.74746441 +13 +Properties=species:S:1:pos:R:3 A=7.92874 B=3.8272 C=2.82581 mu=0.6578 alpha=51.2 epsHOMO=-0.2589 epsLUMO=0.0571 epsgap=0.316 =481.9854 zpve=0.112471 U0=-195.186772 U=-195.180446 H=-195.179502 G=-195.215658 Cv=22.569 pbc="F F F" +C -0.01763434 1.54859468 -0.00253584 +C -0.01719180 0.00735789 0.03269604 +C 0.75818463 -0.52820155 1.25278862 +C -1.38213303 -0.51768438 0.00775516 +C -2.50796392 -0.94005629 0.00478552 +H 1.00944396 1.92639613 -0.02632830 +H -0.54514614 1.92217052 -0.88393459 +H -0.51243000 1.95339892 0.88560642 +H 0.49366179 -0.34904155 -0.87265890 +H 0.28968458 -0.19345372 2.18334679 +H 0.77833392 -1.62102506 1.25783727 +H 1.78952492 -0.16181727 1.23574954 +H -3.49998244 -1.31810165 -0.00723572 +12 +Properties=species:S:1:pos:R:3 A=7.90009 B=3.95466 C=2.88643 mu=3.9512 alpha=46.23 epsHOMO=-0.318 epsLUMO=0.0365 epsgap=0.3545 =460.694 zpve=0.102281 U0=-211.295796 U=-211.289821 H=-211.288877 G=-211.324525 Cv=20.467 pbc="F F F" +C -0.00242350 1.55035837 0.01056187 +C -0.01856600 0.01004352 -0.02261770 +C -1.45045318 -0.55766178 0.01293347 +C 0.70125749 -0.48583168 -1.20172764 +N 1.26190946 -0.87126766 -2.13619740 +H 1.01959496 1.93673215 0.00349668 +H -0.52972844 1.96141639 -0.85498386 +H -0.50134251 1.90346839 0.91755862 +H 0.52481877 -0.36222456 0.85525462 +H -2.02427903 -0.21428716 -0.85251869 +H -1.44438296 -1.65026927 0.00754107 +H -1.95805494 -0.21725882 0.91996760 +11 +Properties=species:S:1:pos:R:3 A=8.30095 B=3.97615 C=2.93764 mu=2.7429 alpha=42.87 epsHOMO=-0.2704 epsLUMO=0.0278 epsgap=0.2983 =440.0738 zpve=0.091554 U0=-227.338075 U=-227.332253 H=-227.331309 G=-227.366638 Cv=19.946 pbc="F F F" +C -0.01064295 1.54128691 0.00722087 +C -0.00203811 0.00756015 0.03863463 +N 0.76268677 -0.47101822 1.19250856 +C -1.38541954 -0.52099256 -0.00194097 +N -2.45680847 -0.95636072 0.00694969 +H 1.02043523 1.90106589 0.00392365 +H -0.52873161 1.91193452 -0.88031480 +H -0.51849536 1.94150431 0.89013197 +H 0.50418828 -0.35805500 -0.86276072 +H 0.30070681 -0.18364934 2.05155305 +H 0.78148992 -1.48670299 1.20428183 +11 +Properties=species:S:1:pos:R:3 A=8.55919 B=3.89952 C=2.91869 mu=1.3582 alpha=44.03 epsHOMO=-0.2665 epsLUMO=0.0336 epsgap=0.3001 =444.6452 zpve=0.088908 U0=-231.108368 U=-231.102292 H=-231.101348 G=-231.137061 Cv=21.306 pbc="F F F" +C -0.00754278 1.55566144 0.08650633 +C 0.01207541 0.02096553 0.04935916 +O -1.29150251 -0.52785128 0.22126386 +C 0.65093362 -0.47718651 -1.17430507 +C 1.13902673 -0.86577343 -2.20205518 +H 1.00824243 1.95969458 0.04929733 +H -0.56272245 1.95192010 -0.76978085 +H -0.49328161 1.88929438 1.00704123 +H 0.57811967 -0.34464907 0.91458864 +H -1.78516532 -0.35903262 -0.58909400 +H 1.58078877 -1.22365060 -3.09919447 +10 +Properties=species:S:1:pos:R:3 A=8.55908 B=4.01671 C=2.97882 mu=3.269 alpha=39.28 epsHOMO=-0.3051 epsLUMO=0.0115 epsgap=0.3166 =424.3395 zpve=0.078602 U0=-247.214861 U=-247.209162 H=-247.208218 G=-247.243338 Cv=19.252 pbc="F F F" +C -0.00992462 1.54951908 0.00732200 +C 0.00740485 0.01722020 0.05031270 +O 0.72085722 -0.49630479 1.15864583 +C -1.36995095 -0.52355929 0.00894432 +N -2.45081572 -0.93233138 0.00716912 +H 1.01892314 1.91630447 0.02724149 +H -0.50261490 1.90969362 -0.89997951 +H -0.54800426 1.95377611 0.87053664 +H 0.53602846 -0.36494195 -0.82970945 +H 0.27702643 -0.20644534 1.96421773 +13 +Properties=species:S:1:pos:R:3 A=7.66289 B=3.70925 C=2.79937 mu=2.6921 alpha=46.58 epsHOMO=-0.2469 epsLUMO=-0.0188 epsgap=0.2281 =482.0475 zpve=0.112328 U0=-232.364952 U=-232.358577 H=-232.357633 G=-232.394589 Cv=21.434 pbc="F F F" +C -0.02629647 1.53877116 -0.00783747 +C 0.01468904 0.00095310 0.00166037 +C 0.74737862 -0.53388859 1.24420471 +C -1.40211264 -0.53859257 -0.01557820 +O -1.87620455 -1.23582351 -0.87399559 +H 0.98823696 1.94625080 0.03705522 +H -0.50725090 1.92153422 -0.91285565 +H -0.57756514 1.92360883 0.85796386 +H 0.50584680 -0.36421091 -0.90619124 +H 0.22958380 -0.23909403 2.16431052 +H 0.81692736 -1.62559499 1.22973438 +H 1.76267153 -0.12846566 1.29050755 +H -2.00861510 -0.22792742 0.87121666 +11 +Properties=species:S:1:pos:R:3 A=8.31096 B=4.07963 C=2.92918 mu=2.8354 alpha=39.16 epsHOMO=-0.255 epsLUMO=-0.0279 epsgap=0.2271 =432.1489 zpve=0.088443 U0=-268.287661 U=-268.281505 H=-268.280561 G=-268.316982 Cv=20.344 pbc="F F F" +C -0.05483118 1.46032843 -0.17068647 +C 0.07105714 -0.03524485 0.11225841 +O 0.58204486 -0.33316656 1.40176256 +C -1.27639279 -0.74383027 0.03051185 +O -2.11855775 -0.49643175 -0.79163412 +H 0.93158072 1.93091398 -0.23353204 +H -0.57713995 1.61290939 -1.11835562 +H -0.62444315 1.94776119 0.62573670 +H 0.69687521 -0.50071620 -0.67159471 +H 1.45603316 0.06066659 1.47858584 +H -1.40723217 -1.53388627 0.80211181 +12 +Properties=species:S:1:pos:R:3 A=8.9331 B=4.19405 C=2.96046 mu=3.7163 alpha=44.42 epsHOMO=-0.2424 epsLUMO=0.0327 epsgap=0.2751 =441.85 zpve=0.10227 U0=-248.430371 U=-248.424309 H=-248.423365 G=-248.459383 Cv=19.918 pbc="F F F" +C -0.09776499 1.44917268 0.04561984 +N 0.01043053 0.00373818 -0.00070600 +C 0.05323028 -0.71432112 1.25264891 +C 0.06728716 -0.64067225 -1.20060778 +O 0.03636432 -0.11006515 -2.29109228 +H 0.75650660 1.88747109 0.57647421 +H -0.11648577 1.81632103 -0.98049172 +H -1.01641106 1.75521548 0.56151415 +H -0.85453556 -0.53657675 1.84390168 +H 0.13297722 -1.78696336 1.05851351 +H 0.91637348 -0.40737846 1.85761345 +H 0.14762240 -1.73801339 -1.06805139 +11 +Properties=species:S:1:pos:R:3 A=10.13982 B=3.81346 C=2.86965 mu=2.9514 alpha=39.33 epsHOMO=-0.2699 epsLUMO=-0.0262 epsgap=0.2437 =440.1727 zpve=0.088924 U0=-268.301176 U=-268.295084 H=-268.29414 G=-268.331307 Cv=19.824 pbc="F F F" +C -0.01708808 1.44281136 0.03225501 +C -0.05544542 -0.06560572 -0.02375999 +O -0.17379913 -0.76196233 0.96223129 +C 0.06068107 -0.73615179 -1.38825252 +O 0.00877771 -2.12574390 -1.27749486 +H 0.92062950 1.81463913 -0.39522215 +H -0.83050523 1.86542281 -0.56780350 +H -0.10911975 1.78049045 1.06493675 +H -0.75015067 -0.35235060 -2.03056074 +H 1.00312898 -0.40389029 -1.85592942 +H -0.09063255 -2.29450960 -0.32608019 +13 +Properties=species:S:1:pos:R:3 A=9.55216 B=3.57844 C=2.7341 mu=2.6168 alpha=46.19 epsHOMO=-0.2423 epsLUMO=-0.0072 epsgap=0.2351 =489.8518 zpve=0.112006 U0=-232.377706 U=-232.371073 H=-232.370129 G=-232.408256 Cv=21.716 pbc="F F F" +C -0.04384102 1.54099793 -0.03913814 +C 0.02765132 0.01885817 0.04778773 +C 0.76814644 -0.48842218 1.28000847 +C 0.87850208 -1.99746312 1.42393323 +O 1.24179142 0.26651340 2.09788702 +H 0.95796454 1.97690198 -0.06816012 +H -0.58447717 1.85356031 -0.93690369 +H -0.55173626 1.95737759 0.83440529 +H -0.97692824 -0.42709877 0.05353178 +H 0.51853486 -0.40806507 -0.83809409 +H 1.39924980 -2.42678188 0.56053177 +H 1.42001187 -2.24449367 2.33776426 +H -0.11750602 -2.45360651 1.45141965 +12 +Properties=species:S:1:pos:R:3 A=9.78802 B=3.78441 C=2.84416 mu=3.499 alpha=42.54 epsHOMO=-0.2438 epsLUMO=0.0355 epsgap=0.2793 =457.447 zpve=0.101847 U0=-248.448467 U=-248.441988 H=-248.441044 G=-248.478935 Cv=21.374 pbc="F F F" +C -0.00220144 1.53344329 -0.05960369 +C -0.03235837 0.01206167 0.06840265 +C 0.69666086 -0.48196462 1.31828322 +N 0.98104007 -1.82034162 1.31984698 +O 1.00392124 0.24606232 2.24136749 +H 1.02111190 1.89525169 -0.19182672 +H -0.59707204 1.86206427 -0.91645604 +H -0.39728839 1.99920712 0.84545201 +H -1.06936083 -0.34552935 0.13040806 +H 0.39947165 -0.46906818 -0.81777020 +H 0.63281951 -2.43917647 0.60874785 +H 1.35708014 -2.22217793 2.16303522 +12 +Properties=species:S:1:pos:R:3 A=10.01185 B=3.84195 C=2.87635 mu=3.5402 alpha=43.61 epsHOMO=-0.2418 epsLUMO=0.0387 epsgap=0.2805 =458.9803 zpve=0.101735 U0=-248.443503 U=-248.436899 H=-248.435955 G=-248.474272 Cv=20.967 pbc="F F F" +C 0.00619941 1.45933202 -0.03893859 +N -0.06411616 0.01422963 -0.12046901 +C -1.20595394 -0.68196796 0.16117120 +C -1.08982704 -2.19284899 0.02095775 +O -2.24482911 -0.14443077 0.49994418 +H 0.75053989 1.78372520 0.69715573 +H 0.25692001 1.90395263 -1.00876215 +H -0.97856026 1.81121438 0.27082194 +H 0.75820982 -0.49543660 -0.39464024 +H -0.09909703 -2.53543104 -0.28970003 +H -1.34097671 -2.65395851 0.97972885 +H -1.82903100 -2.53483935 -0.70813076 +11 +Properties=species:S:1:pos:R:3 A=10.44045 B=4.04692 C=2.98547 mu=3.5648 alpha=39.51 epsHOMO=-0.2436 epsLUMO=0.0599 epsgap=0.3034 =428.404 zpve=0.091713 U0=-264.504487 U=-264.498452 H=-264.497508 G=-264.533633 Cv=20.274 pbc="F F F" +C 0.00922630 1.45021814 -0.03194543 +N -0.01429488 -0.00054646 -0.01782667 +C -1.21576579 -0.67252403 0.04421896 +N -1.09733352 -2.04644898 -0.15997741 +O -2.28599299 -0.12893711 0.24196027 +H 0.89659038 1.81885022 0.49120949 +H 0.00233950 1.86388504 -1.04914155 +H -0.88562684 1.79943346 0.48353298 +H 0.75257305 -0.47506631 -0.46719265 +H -0.24882333 -2.48772194 0.16375654 +H -1.93419610 -2.53898393 0.11482880 +12 +Properties=species:S:1:pos:R:3 A=9.69683 B=4.1533 C=3.01703 mu=1.1876 alpha=43.57 epsHOMO=-0.2595 epsLUMO=0.0352 epsgap=0.2948 =443.1687 zpve=0.102062 U0=-248.416462 U=-248.410358 H=-248.409414 G=-248.445651 Cv=20.256 pbc="F F F" +C -0.09160695 1.37540046 -0.00729426 +O -0.06964534 -0.04831581 -0.11148812 +C 0.68114625 -0.56142673 -1.10732458 +C 0.60405298 -2.06701550 -1.08766892 +N 1.32645533 0.19266343 -1.89967731 +H 0.91463916 1.76843655 0.16257460 +H -0.48562826 1.82624615 -0.92235216 +H -0.73971430 1.60007423 0.84110605 +H -0.43430065 -2.39242162 -1.20325205 +H 1.20627110 -2.50049977 -1.88745640 +H 0.95651337 -2.44976670 -0.12501838 +H 1.83504115 -0.36104361 -2.58486055 +11 +Properties=species:S:1:pos:R:3 A=10.20392 B=4.16834 C=3.07281 mu=1.7569 alpha=39.33 epsHOMO=-0.2685 epsLUMO=0.0174 epsgap=0.2859 =427.6606 zpve=0.089436 U0=-268.32127 U=-268.315051 H=-268.314106 G=-268.351214 Cv=19.501 pbc="F F F" +C 0.07295254 1.38840919 0.06442046 +O 0.21049114 -0.03740028 0.04612736 +C 0.50102805 -0.57224288 -1.15975346 +C 0.62218715 -2.07378323 -1.06030684 +O 0.63922154 0.08224418 -2.16157325 +H 1.00029720 1.87062570 -0.25532064 +H -0.73338957 1.70782089 -0.60080454 +H -0.15751280 1.65154060 1.09692954 +H -0.31330001 -2.50202851 -0.68941906 +H 0.85646588 -2.48430275 -2.04157352 +H 1.40651685 -2.34055496 -0.34634301 +10 +Properties=species:S:1:pos:R:3 A=10.68182 B=4.39532 C=3.17969 mu=2.329 alpha=35.5 epsHOMO=-0.2669 epsLUMO=0.0575 epsgap=0.3244 =398.5908 zpve=0.079271 U0=-284.385189 U=-284.379361 H=-284.378417 G=-284.414085 Cv=19.084 pbc="F F F" +C -0.02645771 1.38305753 0.02085660 +O 0.04139566 -0.04439503 -0.00277452 +C 0.66775338 -0.56001625 -1.09000344 +N 0.72605063 -1.92219983 -0.98822954 +O 1.12952381 0.09648143 -1.99322180 +H 0.97529779 1.82044307 0.02387306 +H -0.57085698 1.76214621 -0.84790425 +H -0.55410722 1.63835731 0.94043594 +H 0.12662696 -2.38401590 -0.32566929 +H 0.97230070 -2.41798421 -1.82732573 +10 +Properties=species:S:1:pos:R:3 A=10.20696 B=3.93135 C=2.9219 mu=4.5676 alpha=35.87 epsHOMO=-0.246 epsLUMO=0.0273 epsgap=0.2733 =418.5967 zpve=0.078222 U0=-284.360325 U=-284.354148 H=-284.353204 G=-284.390143 Cv=20.089 pbc="F F F" +N -0.08115607 1.31807026 0.01276742 +C 0.05442259 -0.04477733 0.08155388 +O 1.12163074 -0.59783950 0.20940553 +C -1.28687786 -0.79011642 0.06178435 +O -1.04605114 -2.13954195 -0.23957158 +H 0.76623366 1.85991128 -0.04483425 +H -0.93021346 1.74567447 -0.31565615 +H -1.74559696 -0.65521334 1.05526700 +H -1.96026061 -0.31149222 -0.67026256 +H -1.85637296 -2.63017646 -0.07625478 +10 +Properties=species:S:1:pos:R:3 A=10.14389 B=4.0714 C=3.02223 mu=5.3004 alpha=35.19 epsHOMO=-0.2527 epsLUMO=0.0208 epsgap=0.2735 =408.0279 zpve=0.080317 U0=-284.372483 U=-284.367172 H=-284.366228 G=-284.40095 Cv=17.931 pbc="F F F" +N 0.01838100 0.93057357 0.04943058 +H -0.70674506 0.56116798 -0.55550134 +H 0.68248307 0.18430002 0.21487099 +H 0.21928084 2.79858558 -0.32670585 +C -0.54586914 1.44688585 1.30274586 +C -0.80466975 2.96030569 1.21052835 +O -0.21468822 3.53648884 0.15531687 +O -1.45295676 3.56338618 2.02143528 +H -1.47662579 0.96512183 1.62072169 +H 0.17781209 1.30324286 2.11157176 +13 +Properties=species:S:1:pos:R:3 A=6.6508 B=4.19317 C=3.39441 mu=2.2854 alpha=42.01 epsHOMO=-0.2597 epsLUMO=0.0631 epsgap=0.3228 =438.3028 zpve=0.11345 U0=-269.479234 U=-269.472993 H=-269.472049 G=-269.508213 Cv=22.072 pbc="F F F" +C -0.02775167 1.53421433 0.00651151 +C 0.08343246 0.01218277 0.05258986 +O 0.95856392 -0.48200710 -0.96694113 +C 0.69767574 -0.49516451 1.35948812 +O 2.02247062 -0.02842530 1.52222186 +H 0.94333763 1.98841434 0.21841589 +H -0.37320516 1.87354041 -0.97716908 +H -0.74773817 1.89256394 0.74926853 +H -0.91671848 -0.43697036 -0.06040528 +H 0.76726710 -0.01412177 -1.78502043 +H 0.11650002 -0.13351914 2.21392431 +H 0.65814685 -1.59563445 1.36274474 +H 2.46378566 -0.22762476 0.68698431 +17 +Properties=species:S:1:pos:R:3 A=7.26511 B=3.32874 C=2.54491 mu=0.0618 alpha=56.26 epsHOMO=-0.3085 epsLUMO=0.085 epsgap=0.3934 =565.8412 zpve=0.159632 U0=-197.629387 U=-197.622325 H=-197.621381 G=-197.659365 Cv=25.169 pbc="F F F" +C 0.05879035 1.56174169 -0.01945240 +C -0.01544024 0.03182306 0.00308332 +C -1.44103237 -0.54862028 0.05028629 +C -1.40777007 -2.07231030 -0.13012010 +C -2.18400529 -0.17659759 1.34114303 +H 1.09435638 1.90233607 -0.11900072 +H -0.50689566 1.97217319 -0.86388098 +H -0.34407951 2.00628082 0.89579522 +H 0.48926758 -0.36011214 -0.88953902 +H 0.55254938 -0.35139446 0.86269887 +H -2.00031575 -0.12153682 -0.79559684 +H -0.85501131 -2.55065810 0.68775438 +H -2.41787513 -2.49543628 -0.13720127 +H -0.91928762 -2.35363802 -1.06914014 +H -3.19100197 -0.60699559 1.35137051 +H -1.65197294 -0.56010584 2.22063481 +H -2.28793759 0.90575132 1.46079572 +15 +Properties=species:S:1:pos:R:3 A=8.11598 B=3.43678 C=2.66869 mu=1.3894 alpha=49.45 epsHOMO=-0.2617 epsLUMO=0.0733 epsgap=0.335 =521.8605 zpve=0.136091 U0=-233.555951 U=-233.549143 H=-233.548199 G=-233.585602 Cv=23.99 pbc="F F F" +C -0.03841227 1.55621396 0.00935837 +C 0.01907135 0.02716079 -0.02074203 +C 0.73141506 -0.52709328 -1.25454422 +C 0.83975868 -2.05206973 -1.22872655 +O -0.01226470 -0.08514394 -2.38973758 +H 0.96845664 1.98863424 0.03526234 +H -0.54377006 1.93824134 -0.88074407 +H -0.57652955 1.91383386 0.89256698 +H 0.53166867 -0.34991486 0.87240999 +H -0.99727186 -0.38638654 -0.00185289 +H 1.74909346 -0.09943025 -1.28826184 +H 1.34143968 -2.42487137 -2.12957624 +H 1.41822012 -2.39229108 -0.36340871 +H -0.15616765 -2.50443859 -1.18308875 +H 0.43090825 -0.40901616 -3.17979642 +15 +Properties=species:S:1:pos:R:3 A=7.55335 B=3.78323 C=2.80566 mu=1.0758 alpha=49.8 epsHOMO=-0.2476 epsLUMO=0.086 epsgap=0.3336 =507.9614 zpve=0.135681 U0=-233.545899 U=-233.539034 H=-233.53809 G=-233.57582 Cv=23.573 pbc="F F F" +C -0.00857605 1.38097833 0.09454670 +O -0.02255106 -0.00739461 -0.13062576 +C -1.30243341 -0.61997805 -0.02088309 +C -1.18687286 -1.97885751 -0.70303918 +C -1.75587824 -0.74662760 1.43714508 +H 1.00321550 1.73258087 -0.12443496 +H -0.71511468 1.90838275 -0.56674280 +H -0.24909065 1.64967237 1.13384681 +H -2.03737978 -0.00432241 -0.56884198 +H -0.44792779 -2.59945605 -0.18596870 +H -2.14751041 -2.50225525 -0.69102581 +H -0.86524212 -1.85860679 -1.74077836 +H -2.73321482 -1.23674908 1.49205117 +H -1.03621350 -1.34483828 2.00544671 +H -1.84898410 0.22935483 1.92198087 +15 +Properties=species:S:1:pos:R:3 A=6.14183 B=5.17679 C=3.79297 mu=0.1068 alpha=52.92 epsHOMO=-0.2633 epsLUMO=0.0893 epsgap=0.3526 =439.1643 zpve=0.137025 U0=-196.409349 U=-196.403398 H=-196.402453 G=-196.437676 Cv=22.258 pbc="F F F" +C -0.03913204 1.50456305 0.04978913 +C 0.00985856 -0.01113880 0.01248619 +C -1.24167981 -0.66663044 -0.53989979 +C 1.33803387 -0.66895748 -0.27400430 +C 0.75126442 -0.72221586 1.11862571 +H 0.88633040 1.92490040 0.45579358 +H -0.18183878 1.92045743 -0.95489291 +H -0.86832076 1.85815718 0.67439648 +H -1.43570890 -0.34344387 -1.56976411 +H -1.15326757 -1.75757800 -0.54433832 +H -2.12221416 -0.40570820 0.05951361 +H 1.34398374 -1.58235208 -0.86005084 +H 2.20196897 -0.03329084 -0.43929326 +H 1.21949576 -0.12246018 1.89246580 +H 0.36153319 -1.67153717 1.47171932 +13 +Properties=species:S:1:pos:R:3 A=6.49534 B=5.52329 C=3.9108 mu=1.8235 alpha=45.7 epsHOMO=-0.2596 epsLUMO=0.091 epsgap=0.3505 =405.521 zpve=0.112851 U0=-232.335768 U=-232.329981 H=-232.329037 G=-232.364091 Cv=20.719 pbc="F F F" +C -0.03970330 1.50954998 -0.04112233 +C -0.03023556 -0.00335329 -0.06498361 +C -1.24613189 -0.68356648 0.52531190 +C 0.78937201 -0.71129193 -1.06027559 +O 1.22546798 -0.60059036 0.29712283 +H 0.88992772 1.90948478 -0.45296558 +H -0.87952723 1.90350108 -0.62376642 +H -0.14448576 1.87590604 0.98604429 +H -2.15218727 -0.41012616 -0.02629495 +H -1.13412584 -1.77005431 0.49747032 +H -1.38586631 -0.38055453 1.56882757 +H 0.50712690 -1.71386874 -1.38085018 +H 1.37088104 -0.14369322 -1.78640853 +13 +Properties=species:S:1:pos:R:3 A=6.57648 B=5.31603 C=3.98453 mu=1.3822 alpha=45.85 epsHOMO=-0.2494 epsLUMO=0.0776 epsgap=0.327 =401.4888 zpve=0.113237 U0=-232.33341 U=-232.327734 H=-232.32679 G=-232.36147 Cv=21.17 pbc="F F F" +C -0.03714052 1.53215920 0.01332310 +C 0.01344335 0.02117019 0.01922005 +O -1.17476104 -0.59735284 -0.40931260 +C 1.30744798 -0.69902106 -0.27389650 +C 0.70844749 -0.71373504 1.12226318 +H 0.89026861 1.96240279 0.40276135 +H -0.17846151 1.91561262 -1.00518522 +H -0.87011232 1.88955201 0.62730953 +H -1.28352265 -0.40225391 -1.34690641 +H 1.23973813 -1.61642115 -0.84783774 +H 2.20543993 -0.11523820 -0.44744474 +H 1.19539159 -0.13889834 1.90240284 +H 0.24735439 -1.63670241 1.45378480 +10 +Properties=species:S:1:pos:R:3 A=12.18399 B=5.1384 C=3.78868 mu=2.5732 alpha=40.19 epsHOMO=-0.263 epsLUMO=0.0277 epsgap=0.2907 =352.0378 zpve=0.080558 U0=-247.201165 U=-247.196699 H=-247.195755 G=-247.22841 Cv=15.51 pbc="F F F" +N -0.04445152 1.25623533 0.31681915 +C -0.03914559 0.04913710 -0.01670558 +C -1.08749619 -1.04164446 -0.11488033 +C 0.09869688 -1.90754844 -0.58225894 +O 0.99647508 -0.76306629 -0.44028010 +H 0.88935980 1.66481350 0.24916893 +H -1.54324114 -1.32235812 0.83572172 +H -1.86910036 -0.85713839 -0.85325910 +H 0.39739753 -2.72227350 0.08158721 +H 0.06945080 -2.25418345 -1.61796084 +11 +Properties=species:S:1:pos:R:3 A=10.79571 B=4.78732 C=3.54292 mu=2.7119 alpha=42.77 epsHOMO=-0.2415 epsLUMO=-0.0194 epsgap=0.2222 =379.6371 zpve=0.090544 U0=-231.15578 U=-231.150804 H=-231.149859 G=-231.184401 Cv=17.076 pbc="F F F" +O -0.00101746 0.01846628 -0.20114742 +C -0.01405811 1.19658059 0.00205306 +C -1.13542911 2.22979148 0.21957980 +C -0.03500884 3.29097637 0.53052223 +C 1.08469664 2.25947795 0.18994331 +H -1.71642814 2.41772662 -0.68901078 +H -1.83392757 1.98415059 1.02444244 +H -0.05534741 4.17585264 -0.10670963 +H -0.02541477 3.61399048 1.57278917 +H 1.81074389 2.03288534 0.97578973 +H 1.63600801 2.46255380 -0.73376244 +10 +Properties=species:S:1:pos:R:3 A=12.23436 B=4.97895 C=3.70561 mu=3.6671 alpha=39.73 epsHOMO=-0.25 epsLUMO=0.038 epsgap=0.288 =355.0934 zpve=0.080442 U0=-247.225618 U=-247.220897 H=-247.219953 G=-247.253218 Cv=16.1 pbc="F F F" +O 0.03184134 -0.03461682 0.00849836 +C -0.02440334 1.16440533 0.02160811 +C -1.14541322 2.23712809 0.03012901 +C 0.00928805 3.27945878 0.04557758 +N 0.93843838 2.14652109 0.03554396 +H -1.77030529 2.23779730 -0.86428437 +H -1.77632809 2.21765386 0.92007934 +H 0.07170564 3.91863516 -0.84072193 +H 0.06622603 3.89826625 0.94657952 +H 1.94616840 2.09535713 0.03855945 +9 +Properties=species:S:1:pos:R:3 A=12.44643 B=5.23328 C=3.86599 mu=3.9339 alpha=35.4 epsHOMO=-0.2788 epsLUMO=0.0089 epsgap=0.2878 =336.0792 zpve=0.068574 U0=-267.106213 U=-267.101929 H=-267.100985 G=-267.13332 Cv=14.483 pbc="F F F" +O 0.04424004 0.03933243 -0.33071104 +C -0.04854479 1.17416230 0.00410076 +C -1.14211656 2.23611850 0.15338361 +C 0.02332538 3.12357010 0.61681625 +O 0.95663808 2.01190122 0.42603746 +H -1.62573755 2.51482212 -0.78401102 +H -1.90009213 1.99553386 0.90028663 +H 0.28368077 3.96172751 -0.03229287 +H 0.00782250 3.43942655 1.66162725 +10 +Properties=species:S:1:pos:R:3 A=11.54185 B=4.90368 C=3.63309 mu=2.5257 alpha=39.34 epsHOMO=-0.2437 epsLUMO=-0.0258 epsgap=0.2179 =359.152 zpve=0.07965 U0=-247.190194 U=-247.185543 H=-247.184599 G=-247.217688 Cv=16.083 pbc="F F F" +O 0.00053891 0.00665475 -0.09743049 +C -0.01371990 1.19213881 0.03139936 +C -1.10668681 2.26612284 0.17247913 +N -0.03543445 3.25123475 0.48533693 +C 1.05328615 2.29521506 0.14383904 +H -1.65047970 2.42796175 -0.76886054 +H -1.83606786 2.11370530 0.97567410 +H -0.05434600 4.07193609 -0.10727051 +H 1.80754206 2.16277968 0.92736250 +H 1.56737937 2.47130277 -0.81152688 +9 +Properties=species:S:1:pos:R:3 A=12.18264 B=4.94228 C=3.68162 mu=0.8477 alpha=35.94 epsHOMO=-0.2647 epsLUMO=-0.0352 epsgap=0.2295 =344.5473 zpve=0.066989 U0=-267.068488 U=-267.063976 H=-267.063032 G=-267.095887 Cv=15.115 pbc="F F F" +O -0.00031692 0.00676321 -0.17139774 +C -0.01417098 1.18672865 -0.00980279 +C -1.08283120 2.27653381 0.15574094 +O -0.03856115 3.26460423 0.27513986 +C 1.02857270 2.30515693 0.12774311 +H -1.72923855 2.43647507 -0.71671274 +H -1.70219898 2.19346725 1.05800754 +H 1.67366781 2.23923293 1.01324179 +H 1.64705068 2.48224548 -0.76148355 +15 +Properties=species:S:1:pos:R:3 A=9.63416 B=4.10254 C=3.28665 mu=0.095 alpha=52.94 epsHOMO=-0.2896 epsLUMO=0.0927 epsgap=0.3823 =455.0215 zpve=0.138424 U0=-196.407957 U=-196.40245 H=-196.401505 G=-196.436159 Cv=20.299 pbc="F F F" +C -0.47005934 1.44206547 -0.06684548 +C 0.14287306 0.05485144 0.03747984 +C 1.37254693 -0.30295273 -0.84679168 +C 1.95947994 -1.09364561 0.35326039 +C 0.99887433 -0.30768787 1.28563099 +H 0.29210839 2.21844829 0.06844100 +H -0.93614604 1.60094605 -1.04612799 +H -1.24148161 1.59707353 0.69627593 +H -0.63517341 -0.70560132 -0.10055095 +H 1.19338376 -0.84118177 -1.78129390 +H 1.96867777 0.58857708 -1.07004184 +H 1.69873597 -2.15500718 0.30521100 +H 3.03253510 -1.01077235 0.54148058 +H 1.48290386 0.58242428 1.70211026 +H 0.51304296 -0.84979686 2.10121062 +13 +Properties=species:S:1:pos:R:3 A=9.93129 B=4.56362 C=3.63704 mu=1.6826 alpha=45.72 epsHOMO=-0.241 epsLUMO=0.0915 epsgap=0.3325 =407.6909 zpve=0.11459 U0=-232.33123 U=-232.325877 H=-232.324933 G=-232.359589 Cv=18.582 pbc="F F F" +C -0.32308228 1.53751451 0.01947624 +C 0.11847214 0.08900172 -0.00523140 +C 0.87489284 -0.43763303 -1.24721738 +C 1.97841048 -0.80657483 -0.23740356 +O 1.27344926 -0.15419108 0.83794040 +H 0.49211985 2.19658795 -0.29527664 +H -1.17615835 1.68923490 -0.65134808 +H -0.62776963 1.82747912 1.03013205 +H -0.71410200 -0.56389187 0.29597305 +H 0.41033314 -1.26269706 -1.78910031 +H 1.15560811 0.34596269 -1.95459519 +H 2.09501012 -1.88349764 -0.05606083 +H 2.96970344 -0.36924147 -0.40408009 +13 +Properties=species:S:1:pos:R:3 A=10.13697 B=4.32512 C=3.50912 mu=1.8995 alpha=45.45 epsHOMO=-0.2419 epsLUMO=0.0814 epsgap=0.3233 =414.1575 zpve=0.114694 U0=-232.325947 U=-232.320548 H=-232.319604 G=-232.354576 Cv=18.443 pbc="F F F" +C -0.18371124 1.54668909 -0.01671129 +C 0.04513382 0.04386724 0.02270494 +C 1.20301104 -0.54034580 -0.81983464 +O 1.80061686 -1.15530615 0.33924991 +C 0.83391983 -0.54313754 1.21648003 +H 0.75102609 2.09256015 0.15344911 +H -0.58319248 1.86155707 -0.98694169 +H -0.89843724 1.85917126 0.75244153 +H -0.89506736 -0.48768372 -0.14843995 +H 0.93560472 -1.27857588 -1.58543917 +H 1.86392938 0.21379924 -1.27081649 +H 1.29414565 0.20948993 1.87273952 +H 0.31517042 -1.28326856 1.83756393 +13 +Properties=species:S:1:pos:R:3 A=10.09703 B=4.26865 C=3.40487 mu=1.4604 alpha=45.55 epsHOMO=-0.256 epsLUMO=0.0801 epsgap=0.3361 =413.9118 zpve=0.115063 U0=-232.333258 U=-232.328097 H=-232.327153 G=-232.361103 Cv=19.023 pbc="F F F" +O 0.54622847 1.03270424 -0.58398083 +C -0.00112269 -0.11036621 0.01898238 +C 0.13945950 -0.34310429 1.54777117 +C -1.26863784 -0.99876517 1.51632654 +C -1.53844651 -0.26418236 0.17423510 +H 0.20332379 1.80433874 -0.12071219 +H 0.41296647 -0.95857955 -0.53560402 +H 0.98890738 -0.92719626 1.90921867 +H 0.11786549 0.61323034 2.08356053 +H -1.20828813 -2.08191064 1.38036699 +H -1.94143614 -0.79119746 2.35014116 +H -2.00495682 0.71307933 0.34581493 +H -2.09160311 -0.78230202 -0.61249171 +11 +Properties=species:S:1:pos:R:3 A=10.85394 B=4.52867 C=3.62328 mu=2.4158 alpha=38.58 epsHOMO=-0.2465 epsLUMO=0.0604 epsgap=0.3069 =374.4087 zpve=0.091005 U0=-268.248371 U=-268.243234 H=-268.24229 G=-268.276572 Cv=17.344 pbc="F F F" +O 0.07721714 1.41738724 -0.14439016 +C 0.01675156 0.02484791 0.03233817 +C 0.11193823 -0.54392541 1.47000744 +O -1.16387804 -1.20093191 1.32441605 +C -1.41930178 -0.52040930 0.07750673 +H 1.00022214 1.67889479 -0.21697466 +H 0.66036495 -0.50380879 -0.68180327 +H 0.91806589 -1.25385265 1.68878628 +H 0.09146208 0.24427487 2.23499232 +H -2.16139683 0.28183960 0.18222436 +H -1.72867456 -1.20941157 -0.71550887 +15 +Properties=species:S:1:pos:R:3 A=7.14221 B=4.37083 C=3.30265 mu=0.1023 alpha=52.92 epsHOMO=-0.2632 epsLUMO=0.094 epsgap=0.3573 =465.3301 zpve=0.137341 U0=-196.406419 U=-196.40034 H=-196.399396 G=-196.435152 Cv=22.005 pbc="F F F" +C -0.05189850 1.55217435 -0.10318438 +C 0.01226648 0.04690675 0.03747520 +C 1.30115692 -0.70661553 -0.19725724 +C 0.70431939 -0.64893239 1.19003562 +C 1.39750324 0.09481280 2.31078011 +H 0.87404209 2.03543171 0.22162228 +H -0.21641357 1.83695278 -1.14852958 +H -0.87157646 1.97673684 0.48797046 +H -0.88508206 -0.45596941 -0.31580786 +H 1.27663658 -1.64149022 -0.74697967 +H 2.19424067 -0.11404121 -0.37569359 +H 0.21672461 -1.56377934 1.51902400 +H 1.91317356 0.99051175 1.95271747 +H 0.68738009 0.40901468 3.08446972 +H 2.14934633 -0.54151807 2.79111543 +13 +Properties=species:S:1:pos:R:3 A=7.36997 B=4.78662 C=3.53123 mu=1.3092 alpha=45.84 epsHOMO=-0.2518 epsLUMO=0.0822 epsgap=0.334 =418.298 zpve=0.113827 U0=-232.32907 U=-232.323327 H=-232.322383 G=-232.357426 Cv=20.702 pbc="F F F" +C -0.07992786 1.55914739 -0.03875994 +C 0.00042206 0.05111569 0.04346551 +C 1.31748624 -0.66230034 -0.20269965 +C 0.71624326 -0.61854924 1.18128126 +O 1.28134126 0.21474798 2.15341739 +H 0.80207677 2.01979988 0.41147972 +H -0.15235410 1.89225261 -1.07968732 +H -0.95836082 1.93564781 0.49643179 +H -0.88615174 -0.46939753 -0.30918496 +H 1.32384464 -1.60086657 -0.74666557 +H 2.18619315 -0.03316813 -0.37068758 +H 0.28509951 -1.54025035 1.57291630 +H 2.12931661 -0.16234387 2.40895930 +14 +Properties=species:S:1:pos:R:3 A=7.53724 B=4.74514 C=3.54049 mu=1.2483 alpha=49.79 epsHOMO=-0.2199 epsLUMO=0.0931 epsgap=0.313 =432.5081 zpve=0.125556 U0=-212.438188 U=-212.432286 H=-212.431342 G=-212.466725 Cv=20.993 pbc="F F F" +C -0.17034561 1.55765735 -0.10065470 +C 0.01075256 0.05574638 -0.05225833 +C 0.71794239 -0.67802425 -1.14204150 +N 1.29811574 -0.59777508 0.19386866 +C 2.50047290 0.20256923 0.36428818 +H 0.60876703 2.05717913 -0.68119301 +H -1.13238698 1.79957181 -0.56489127 +H -0.17350949 1.98946323 0.90659028 +H -0.81010441 -0.46148051 0.44427396 +H 0.39136106 -1.66274618 -1.46771171 +H 1.16668484 -0.06908735 -1.92776126 +H 2.58340476 1.06745445 -0.31262255 +H 2.55143652 0.56892747 1.39502638 +H 3.37185012 -0.43769461 0.19201862 +13 +Properties=species:S:1:pos:R:3 A=8.15202 B=4.38313 C=3.43318 mu=1.8159 alpha=46.02 epsHOMO=-0.2573 epsLUMO=0.0984 epsgap=0.3557 =432.2224 zpve=0.113178 U0=-232.334436 U=-232.32857 H=-232.327626 G=-232.363064 Cv=20.451 pbc="F F F" +C -0.03345961 1.54674842 -0.13373520 +C -0.04966080 0.05914273 0.10861437 +O 1.17261123 -0.65888877 -0.09925231 +C 0.62653087 -0.62548063 1.22492030 +C 1.43849738 0.05647689 2.29618065 +H 0.84261573 2.02417904 0.30895947 +H -0.02020603 1.75197977 -1.20938503 +H -0.93419215 2.01073729 0.28317577 +H -0.92262410 -0.44789053 -0.31001063 +H 0.19593793 -1.58039168 1.53656778 +H 1.84118250 1.01302927 1.95813013 +H 0.82514514 0.22925358 3.18745348 +H 2.28152757 -0.57796414 2.58961605 diff --git a/src/metatensor_models/soap_bpnn/tests/data/readme.txt b/src/metatensor_models/soap_bpnn/tests/data/readme.txt new file mode 100644 index 000000000..7b6214757 --- /dev/null +++ b/src/metatensor_models/soap_bpnn/tests/data/readme.txt @@ -0,0 +1 @@ +These 100 structures are the first 100 structures in the QM9 dataset; they are used to test the SOAP-BPNN model. diff --git a/src/metatensor_models/soap_bpnn/tests/test_functionality.py b/src/metatensor_models/soap_bpnn/tests/test_functionality.py new file mode 100644 index 000000000..45a5da396 --- /dev/null +++ b/src/metatensor_models/soap_bpnn/tests/test_functionality.py @@ -0,0 +1,25 @@ +import os + +import ase +import rascaline.torch +import torch +import yaml + +from metatensor_models.soap_bpnn import SoapBPNN + + +path = os.path.dirname(__file__) +hypers_path = os.path.join(path, "../default.yml") +dataset_path = os.path.join(path, "data/qm9_reduced_100.xyz") + + +def test_prediction_subset(): + """Tests that the model can predict on a subset + of the elements it was trained on.""" + + all_species = [1, 6, 7, 8] + hypers = yaml.safe_load(open(hypers_path, "r")) + soap_bpnn = SoapBPNN(all_species, hypers).to(torch.float64) + + structure = ase.Atoms("O2", positions=[[0.0, 0.0, 0.0], [0.0, 0.0, 1.0]]) + soap_bpnn([rascaline.torch.systems_to_torch(structure)]) diff --git a/src/metatensor_models/soap_bpnn/tests/test_invariance.py b/src/metatensor_models/soap_bpnn/tests/test_invariance.py new file mode 100644 index 000000000..06bccc36b --- /dev/null +++ b/src/metatensor_models/soap_bpnn/tests/test_invariance.py @@ -0,0 +1,34 @@ +import copy +import os + +import ase.io +import rascaline.torch +import torch +import yaml + +from metatensor_models.soap_bpnn import SoapBPNN + + +path = os.path.dirname(__file__) +hypers_path = os.path.join(path, "../default.yml") +dataset_path = os.path.join(path, "data/qm9_reduced_100.xyz") + + +def test_rotational_invariance(): + """Tests that the model is rotationally invariant.""" + + all_species = [1, 6, 7, 8] + hypers = yaml.safe_load(open(hypers_path, "r")) + soap_bpnn = SoapBPNN(all_species, hypers).to(torch.float64) + + structure = ase.io.read(dataset_path) + original_structure = copy.deepcopy(structure) + structure.rotate(48, "y") + + original_output = soap_bpnn([rascaline.torch.systems_to_torch(original_structure)]) + rotated_output = soap_bpnn([rascaline.torch.systems_to_torch(structure)]) + + assert torch.allclose( + original_output["energy"].block().values, + rotated_output["energy"].block().values, + ) diff --git a/src/metatensor_models/soap_bpnn/tests/test_regression.py b/src/metatensor_models/soap_bpnn/tests/test_regression.py new file mode 100644 index 000000000..4770f644e --- /dev/null +++ b/src/metatensor_models/soap_bpnn/tests/test_regression.py @@ -0,0 +1,77 @@ +import os + +import ase.io +import rascaline.torch +import torch +import yaml + +from metatensor_models.soap_bpnn import SoapBPNN, train +from metatensor_models.utils.data import Dataset +from metatensor_models.utils.data.readers import read_structures, read_targets + + +torch.manual_seed(0) + +path = os.path.dirname(__file__) +hypers_path = os.path.join(path, "../default.yml") +dataset_path = os.path.join(path, "data/qm9_reduced_100.xyz") + + +def test_regression_init(): + """Perform a regression test on the model at initialization""" + + all_species = [1, 6, 7, 8] + hypers = yaml.safe_load(open(hypers_path, "r")) + soap_bpnn = SoapBPNN(all_species, hypers).to(torch.float64) + + structures = ase.io.read(dataset_path, ":5") + + output = soap_bpnn( + [rascaline.torch.systems_to_torch(structure) for structure in structures] + ) + expected_output = torch.tensor( + [ + [-0.236301918363], + [-0.168581936238], + [-0.130610894525], + [-0.357959424353], + [-0.290683367111], + ], + dtype=torch.float64, + ) + + assert torch.allclose(output["energy"].block().values, expected_output) + + +def test_regression_train(): + """Perform a regression test on the model when + trained for 2 epoch on a small dataset""" + + all_species = [1, 6, 7, 8] + hypers = yaml.safe_load(open(hypers_path, "r")) + hypers["epochs"] = 2 + hypers["batch_size"] = 5 + soap_bpnn = SoapBPNN(all_species, hypers).to(torch.float64) + + structures = read_structures(dataset_path) + targets = read_targets(dataset_path, "U0") + + dataset = Dataset(structures, targets) + + hypers_training = hypers["training"] + hypers_training["num_epochs"] = 2 + train(soap_bpnn, dataset, hypers_training) + + output = soap_bpnn(structures[:5]) + expected_output = torch.tensor( + [ + [-40.250192670994], + [-56.248591125262], + [-76.192451563486], + [-77.000614265071], + [-92.977346257705], + ], + dtype=torch.float64, + ) + + assert torch.allclose(output["energy"].block().values, expected_output) diff --git a/src/metatensor_models/soap_bpnn/tests/test_torchscript.py b/src/metatensor_models/soap_bpnn/tests/test_torchscript.py new file mode 100644 index 000000000..41739a54a --- /dev/null +++ b/src/metatensor_models/soap_bpnn/tests/test_torchscript.py @@ -0,0 +1,20 @@ +import os + +import torch +import yaml + +from metatensor_models.soap_bpnn import SoapBPNN + + +path = os.path.dirname(__file__) +hypers_path = os.path.join(path, "../default.yml") +dataset_path = os.path.join(path, "data/qm9_reduced_100.xyz") + + +def test_torchscript(): + """Tests that the model can be jitted.""" + + all_species = [1, 6, 7, 8] + hypers = yaml.safe_load(open(hypers_path, "r")) + soap_bpnn = SoapBPNN(all_species, hypers).to(torch.float64) + torch.jit.script(soap_bpnn) diff --git a/src/metatensor_models/soap_bpnn/train.py b/src/metatensor_models/soap_bpnn/train.py new file mode 100644 index 000000000..e5580928d --- /dev/null +++ b/src/metatensor_models/soap_bpnn/train.py @@ -0,0 +1,44 @@ +import logging + +import torch + +from ..utils.composition import calculate_composition_weights +from ..utils.data import collate_fn + + +def loss_function(predicted, target): + return torch.sum((predicted.block().values - target.block().values) ** 2) + + +def train(model, train_dataset, hypers): + # Calculate and set the composition weights: + composition_weights = calculate_composition_weights(train_dataset, "U0") + model.set_composition_weights(composition_weights) + + # Create a dataloader for the training dataset: + train_dataloader = torch.utils.data.DataLoader( + dataset=train_dataset, + batch_size=hypers["batch_size"], + shuffle=True, + collate_fn=collate_fn, + ) + + # Create an optimizer: + optimizer = torch.optim.Adam(model.parameters(), lr=hypers["learning_rate"]) + + # Train the model: + for epoch in range(hypers["num_epochs"]): + if epoch % hypers["log_interval"] == 0: + logging.info(f"Epoch {epoch}") + if epoch % hypers["checkpoint_interval"] == 0: + torch.save(model.state_dict(), f"model-{epoch}.pt") + for batch in train_dataloader: + optimizer.zero_grad() + structures, targets = batch + predicted = model(structures) + loss = loss_function(predicted["energy"], targets["U0"]) + loss.backward() + optimizer.step() + + # Save the model: + torch.save(model.state_dict(), "model_final.pt") diff --git a/src/metatensor_models/utils/composition.py b/src/metatensor_models/utils/composition.py new file mode 100644 index 000000000..9c26541e5 --- /dev/null +++ b/src/metatensor_models/utils/composition.py @@ -0,0 +1,76 @@ +from typing import List + +import rascaline.torch +import torch +from metatensor.torch import TensorBlock, TensorMap + + +def calculate_composition_weights( + dataset: torch.utils.data.Dataset, property: str +) -> torch.Tensor: + """Calculate the composition weights for a dataset. + For now, it assumes per-structure properties. + + Parameters + ---------- + dataset: torch.data.utils.Dataset + Dataset to calculate the composition weights for. + + Returns + ------- + torch.Tensor + Composition weights for the dataset. + """ + + # Get the target for each structure in the dataset + targets = torch.stack([sample[1][property].block().values for sample in dataset]) + + # Get the composition for each structure in the dataset + composition_calculator = rascaline.torch.AtomicComposition(per_structure=True) + composition_features = composition_calculator.compute( + [sample[0] for sample in dataset] + ) + composition_features = composition_features.keys_to_properties("species_center") + composition_features = composition_features.block().values + + targets = targets.squeeze(dim=(1, 2)) # remove component and property dimensions + + return torch.linalg.solve( + composition_features.T @ composition_features, composition_features.T @ targets + ) + + +def apply_composition_contribution( + atomic_property: TensorMap, composition_weights: torch.Tensor +) -> TensorMap: + """Apply the composition contribution to an atomic property. + + Parameters + ---------- + atomic_property: TensorMap + Atomic property to apply the composition contribution to. + composition_weights: torch.Tensor + Composition weights to apply. + + Returns + ------- + TensorMap + Atomic property with the composition contribution applied. + """ + + # Get the composition for each structure in the dataset + + new_blocks: List[TensorBlock] = [] + for key, block in atomic_property.items(): + atomic_species = int(key.values.item()) + new_values = block.values + composition_weights[atomic_species] + new_blocks.append( + TensorBlock( + values=new_values, + samples=block.samples, + components=block.components, + properties=block.properties, + ) + ) + + return TensorMap(keys=atomic_property.keys, blocks=new_blocks) diff --git a/tox.ini b/tox.ini index 2fd42d553..e2c96f475 100644 --- a/tox.ini +++ b/tox.ini @@ -46,7 +46,7 @@ deps = pytest commands = - pytest --import-mode=append {posargs} + pytest --import-mode=append {posargs} tests/ [testenv:build] description = builds the package and checks integrity @@ -64,6 +64,17 @@ commands = twine check dist/*.tar.gz dist/*.whl check-manifest {toxinidir} +[testenv:soap-bpnn-tests] +description = Run SOAP-BPNN tests with pytest +passenv = * +deps = + pytest +allowlist_externals = + cd + +commands = + pytest --import-mode=append {posargs} src/metatensor_models/soap_bpnn/tests/ + [testenv:docs] # this environement builds the documentation with sphinx deps =