diff --git a/README.rst b/README.rst index 12f46c948..943dae57b 100644 --- a/README.rst +++ b/README.rst @@ -92,11 +92,11 @@ The following packages are required for building some optional features: +==================+=============+====================+ | Documentation | pandoc | (latest) | +------------------+-------------+--------------------+ -| | sphinx | 2.1.2 | +| | sphinx | 2.1.2 or later | +------------------+-------------+--------------------+ -| | breathe | 4.13.1 | +| | breathe | 4.14.1 or later | +------------------+-------------+--------------------+ -| | nbsphinx | (latest) | +| | nbsphinx | 0.8.1 or later | +------------------+-------------+--------------------+ Compiling diff --git a/bindings/rascal/models/__init__.py b/bindings/rascal/models/__init__.py index 42737a256..1257e8ddf 100644 --- a/bindings/rascal/models/__init__.py +++ b/bindings/rascal/models/__init__.py @@ -1,2 +1,2 @@ -from .krr import train_gap_model, KRR +from .krr import train_gap_model, KRR, compute_KNM from .kernels import Kernel diff --git a/bindings/rascal/models/IP_ase_interface.py b/bindings/rascal/models/asemd.py similarity index 100% rename from bindings/rascal/models/IP_ase_interface.py rename to bindings/rascal/models/asemd.py diff --git a/bindings/rascal/models/genericmd.py b/bindings/rascal/models/genericmd.py new file mode 100644 index 000000000..b55a70d6a --- /dev/null +++ b/bindings/rascal/models/genericmd.py @@ -0,0 +1,130 @@ +"""Generic calculator-style interface for MD""" +import ase.io +import numpy as np + +from ..utils import BaseIO, load_obj +from ..neighbourlist.structure_manager import AtomsList, unpack_ase + + +class GenericMDCalculator: + + """Generic MD driver for a librascal model + + Initialize with model JSON and a structure template, and calculate + energies and forces based on position/cell updates _assuming the + order and identity of atoms does not change_. + """ + + matrix_indices_in_voigt_notation = ( + (0, 0), + (1, 1), + (2, 2), + (1, 2), + (0, 2), + (0, 1), + ) + + def __init__( + self, model_json, is_periodic, structure_template=None, atomic_numbers=None + ): + """Initialize a model and structure template + + Parameters + ---------- + model_json Filename for a JSON file defining the potential + is_periodic Specify whether the simulation is periodic or not + This helps avoid confusion if a geometry's "periodic" + flags have been set improperly, which can happen e.g. + if ASE cannot read the cell information in a file. If + using a structure template and this is set to True, + will raise an error unless at least one of the PBC + flags in the structure template is on. If set to + False, will raise an error if all PBC flags are not + off. Set to None to skip PBC checking. If not using a + structure template, this setting will determine the PBC + flags of the created atomic structure. + structure_template + Filename for an ASE-compatible Atoms object, used + only to initialize atom types and numbers + atomic_numbers + List of atom types (atomic numbers) to initialize + the atomic structure in case no structure template + is given + """ + super(GenericMDCalculator, self).__init__() + self.model_filename = model_json + self.model = load_obj(model_json) + self.representation = self.model.get_representation_calculator() + self.manager = None + # Structure initialization + self.is_periodic = is_periodic + if structure_template is not None: + self.template_filename = structure_template + self.atoms = ase.io.read(structure_template, 0) + if (is_periodic is not None) and ( + is_periodic != np.any(self.atoms.get_pbc()) + ): + raise ValueError( + "Structure template PBC flags: " + + str(self.atoms.get_pbc()) + + " incompatible with 'is_periodic' setting" + ) + elif atomic_numbers is not None: + self.atoms = ase.Atoms(numbers=atomic_numbers, pbc=is_periodic) + else: + raise ValueError( + "Must specify one of 'structure_template' or 'atomic_numbers'" + ) + + def calculate(self, positions, cell_matrix): + """Calculate energies and forces from position/cell update + + positions Atomic positions (Nx3 matrix) + cell_matrix Unit cell (in ASE format, cell vectors as rows) + (set to zero for non-periodic simulations) + + The units of positions and cell are determined by the model JSON + file; for now, only Å is supported. Energies, forces, and + stresses are returned in the same units (eV and Å supported). + + Returns a tuple of energy, forces, and stress - forces are + returned as an Nx3 array and stresses are returned as a 3x3 array + + Stress convention: The stresses have units eV/Å^3 + (volume-normalized) and are defined as the gradients of the + energy with respect to the cell parameters. + """ + # Quick consistency checks + if positions.shape != (len(self.atoms), 3): + raise ValueError( + "Improper shape of positions (is the number of atoms consistent?)" + ) + if cell_matrix.shape != (3, 3): + raise ValueError("Improper shape of cell info (expected 3x3 matrix)") + + # Update ASE Atoms object (we only use ASE to handle any + # re-wrapping of the atoms that needs to take place) + self.atoms.set_cell(cell_matrix) + self.atoms.set_positions(positions) + + # Convert from ASE to librascal + if self.manager is None: + #  happens at the begining of the MD run + at = self.atoms.copy() + at.wrap(eps=1e-11) + self.manager = [at] + elif isinstance(self.manager, AtomsList): + structure = unpack_ase(self.atoms, wrap_pos=True) + structure.pop("center_atoms_mask") + self.manager[0].update(**structure) + + # Compute representations and evaluate model + self.manager = self.representation.transform(self.manager) + energy = self.model.predict(self.manager) + forces = self.model.predict_forces(self.manager) + stress_voigt = self.model.predict_stress(self.manager) + stress_matrix = np.zeros((3, 3)) + stress_matrix[tuple(zip(*self.matrix_indices_in_voigt_notation))] = stress_voigt + # Symmetrize the stress matrix (replicate upper-diagonal entries) + stress_matrix += np.triu(stress_matrix).T + return energy, forces, stress_matrix diff --git a/bindings/rascal/models/kernels.py b/bindings/rascal/models/kernels.py index 33d4f114b..96801794d 100644 --- a/bindings/rascal/models/kernels.py +++ b/bindings/rascal/models/kernels.py @@ -16,14 +16,7 @@ class Kernel(BaseIO): """ - Computes the kernel for a given representation. In the following - we refer to the training samples with 'N' and, in the case of - sparse kernels [1], we refer to the pseudo points with 'M'. So a - kernel between the training samples and the pseudo points is - 'KNM'. For more information on sparse kernels see - :meth:`rascal.models.krr.train_gap_model`. - - Initialize the kernel with the given parameters + Initialize the kernel with the given representation and parameters Parameters ---------- @@ -42,9 +35,18 @@ class Kernel(BaseIO): kernel_type : string Type of kernel method, either 'Full' (computing exact covariance matrix) - or 'Sparse' (computing GAP [2] like kernel for sparse kernel methods like + or 'Sparse' (computing GAP [2]_ like kernel for sparse kernel methods like Subset of Regressors) + Notes + ----- + In the following + we refer to the training samples with 'N' and, in the case of + sparse kernels [1]_, we refer to the pseudo points with 'M'. So a + kernel between the training samples and the pseudo points is + 'KNM'. For more information on sparse kernels see + :meth:`rascal.models.krr.train_gap_model`. + .. [1] Joaquin Quiñonero-Candela, Carl Edward Rasmussen; A Unifying View of Sparse Approximate Gaussian Process Regression, 6(Dec):1939--1959, 2005. diff --git a/bindings/rascal/models/krr.py b/bindings/rascal/models/krr.py index 08fb4452d..e9fccc3fa 100644 --- a/bindings/rascal/models/krr.py +++ b/bindings/rascal/models/krr.py @@ -1,3 +1,12 @@ +"""Kernel ridge regression: Model class and utilities + +Public classes: + Kernel Kernel Ridge Regression model (sparse GPR only). + +Public functions: + compute_KNM Compute GAP kernel of a set of structures + train_gap_model Train a GAP model given a kernel matrix and sparse points +""" from ..utils import BaseIO from ..lib import compute_sparse_kernel_gradients, compute_sparse_kernel_neg_stress @@ -23,15 +32,38 @@ class KRR(BaseIO): self_contributions : dictionary map atomic number to the property baseline, e.g. isolated atoms energies when the model has been trained on total energies. + + description : string + User-defined string used to describe the model for future reference + + units : dict + Energy and length units used by the model (default: eV and Å (aka AA), + same as used in ASE) """ - def __init__(self, weights, kernel, X_train, self_contributions): + def __init__( + self, + weights, + kernel, + X_train, + self_contributions, + description="KRR potential model", + units=None, + ): # Weights of the krr model self.weights = weights self.kernel = kernel self.X_train = X_train self.self_contributions = self_contributions self.target_type = kernel.target_type + self.description = description + if units is None: + units = dict() + if "energy" not in units: + units["energy"] = "eV" + if "length" not in units: + units["length"] = "AA" + self.units = units def _get_property_baseline(self, managers): """build total baseline contribution for each prediction""" @@ -186,6 +218,8 @@ def _get_init_params(self): kernel=self.kernel, X_train=self.X_train, self_contributions=self.self_contributions, + description=self.description, + units=self.units.copy(), ) return init_params @@ -199,11 +233,125 @@ def get_representation_calculator(self): return self.kernel._rep +def _get_kernel_strides(frames): + """Get strides for total-energy/gradient kernels of the given structures + + Parameters + ---------- + frames + List of structures each indicating the number of atoms + + This assumes the final kernel will be stored in GAP energy-force + format, i.e. Nstructures rows for total-energy (summed) kernels and + 3*Natoms_total rows for gradients w.r.t. atomic positions. + + Returns + ------- + int + the number of structures + int + the number of gradient entries (== 3 * the total number of atoms) + np.array(int) + strides for assigning the gradient entries for each structure + """ + Nstructures = len(frames) + Ngrad_stride = [0] + Ngrads = 0 + for frame in frames: + n_at = len(frame) + Ngrad_stride.append(n_at * 3) + Ngrads += n_at * 3 + Ngrad_stride = np.cumsum(Ngrad_stride) + Nstructures + return Nstructures, Ngrads, Ngrad_stride + + +def _compute_kernel_single(i_frame, frame, representation, X_sparse, kernel): + """Compute GAP kernel of the (new) structure against the sparse points + + Parameters + ---------- + i_frame + frame index (ignored???) + frame + New structure to compute kernel for + representation + RepresentationCalculator to use for the structures + X_sparse + Sparse points to compute kernels against + kernel + Kernel object to use + + Returns + ------- + en_row + Energy kernel row + grad_rows + Gradient of the kernel + """ + feat = representation.transform([frame]) + en_row = kernel(feat, X_sparse) + grad_rows = kernel(feat, X_sparse, grad=(True, False)) + return en_row, grad_rows + + +def compute_KNM(frames, X_sparse, kernel, soap): + """Compute GAP kernel of the (new) structures against the sparse points + + Parameters + ---------- + frames + New structures to compute kernel for + representation + RepresentationCalculator to use for the structures + X_sparse + Sparse points to compute kernels against + kernel + Kernel object to use + + Returns + ------- + K_NM: np.array + Summed total-energy kernel stacked with the atom-position gradient of the kernel + + Notes + ----- + This function can take quite a long time to run. To get a progress bar, + you can wrap the `frames` parameter in a [tqdm]_ object like this: + + .. code-block:: python + + from tqdm.notebook import tqdm # for Jupyter + #from tqdm import tqdm # on the command line + K_NM = compute_KNM( + tqdm(frames, desc="compute KNM", leave=False), + X_sparse, + kernel, + soap + ) + + .. [tqdm] https://github.com/tqdm/tqdm + """ + # If frames has been wrapped in a tqdm, use the underlying iterable + # so as not to "use up" the progress bar prematurely + if hasattr(frames, "iterable"): + Nstructures, Ngrads, Ngrad_stride = _get_kernel_strides(frames.iterable) + else: + Nstructures, Ngrads, Ngrad_stride = _get_kernel_strides(frames) + KNM = np.zeros((Nstructures + Ngrads, X_sparse.size())) + for i_frame, frame in enumerate(frames): + en_row, grad_rows = _compute_kernel_single( + i_frame, frame, soap, X_sparse, kernel + ) + KNM[Ngrad_stride[i_frame] : Ngrad_stride[i_frame + 1]] = grad_rows + KNM[i_frame] = en_row + return KNM + + def train_gap_model( kernel, - managers, + frames, KNM_, - X_pseudo, + X_sparse, y_train, self_contributions, grad_train=None, @@ -253,15 +401,15 @@ def train_gap_model( kernel : Kernel SparseKernel to compute KMM and initialize the model. It was used to build KNM_. - managers : AtomsList - Training structures with features (and gradients) + frames : list(ase.Atoms) + Training structures KNM_ : np.array kernel matrix to use in the training, typically computed with: - KNM = kernel(managers, X_pseudo) - KNM_down = kernel(managers, X_pseudo, grad=(True, False)) + KNM = kernel(managers, X_sparse) + KNM_down = kernel(managers, X_sparse, grad=(True, False)) KNM = np.vstack([KNM, KNM_down]) when training with derivatives. - X_pseudo : SparsePoints + X_sparse : SparsePoints basis samples to use in the model's interpolation y_train : np.array reference property @@ -291,16 +439,16 @@ def train_gap_model( In Handbook of Materials Modeling (pp. 1–27). Springer, Cham. https://doi.org/10.1007/978-3-319-42913-7_68-1 """ - KMM = kernel(X_pseudo) + KMM = kernel(X_sparse) Y = y_train.reshape((-1, 1)).copy() KNM = KNM_.copy() n_centers = Y.shape[0] Natoms = np.zeros(n_centers) Y0 = np.zeros((n_centers, 1)) - for iframe, manager in enumerate(managers): - Natoms[iframe] = len(manager) - for center in manager: - Y0[iframe] += self_contributions[center.atom_type] + for iframe, frame in enumerate(frames): + Natoms[iframe] = len(frame) + for sp in frame.get_atomic_numbers(): + Y0[iframe] += self_contributions[sp] Y = Y - Y0 delta = np.std(Y) # lambdas[0] is provided per atom hence the '* np.sqrt(Natoms)' @@ -320,7 +468,7 @@ def train_gap_model( K = KMM + np.dot(KNM.T, KNM) Y = np.dot(KNM.T, Y) weights = np.linalg.lstsq(K, Y, rcond=None)[0] - model = KRR(weights, kernel, X_pseudo, self_contributions) + model = KRR(weights, kernel, X_sparse, self_contributions) # avoid memory clogging del K, KMM diff --git a/bindings/rascal/utils/__init__.py b/bindings/rascal/utils/__init__.py index 70cb05b88..115fcc4ec 100644 --- a/bindings/rascal/utils/__init__.py +++ b/bindings/rascal/utils/__init__.py @@ -7,7 +7,6 @@ dump_obj, load_obj, ) -from .misc import is_notebook # Warning potential dependency loop: FPS imports models, which imports KRR, # which imports this file again diff --git a/bindings/rascal/utils/misc.py b/bindings/rascal/utils/misc.py deleted file mode 100644 index 8d77f6c79..000000000 --- a/bindings/rascal/utils/misc.py +++ /dev/null @@ -1,17 +0,0 @@ -"""Miscellaneous useful utilities""" - - -def is_notebook(): - """Is this being run inside an IPython Notebook?""" - from IPython import get_ipython - - try: - shell = get_ipython().__class__.__name__ - if shell == "ZMQInteractiveShell": - return True # Jupyter notebook or qtconsole - elif shell == "TerminalInteractiveShell": - return False # Terminal running IPython - else: - return False # Other type (?) - except NameError: - return False # Probably standard Python interpreter diff --git a/docs/source/bibliography.rst b/docs/source/bibliography.rst index a36f80d32..4f8f9dc08 100644 --- a/docs/source/bibliography.rst +++ b/docs/source/bibliography.rst @@ -1,7 +1,7 @@ .. _bibliography: -References -========== +Bibliography +============ .. [AllenTildesley] D. J. Tildesley and M.P. Allen, *Computer Simulations of Liquids*, Oxford University Press .. [Behler2007] J. Behler and M. Parinello, *Generalized Neural-Network Representations of High-Dimensional Potential-Energy Surfaces*, Phys. Rev. Lett 98, 146401 diff --git a/docs/source/dev_guide/developer.rst b/docs/source/dev_guide/developer.rst index f98b17e46..622811fb8 100644 --- a/docs/source/dev_guide/developer.rst +++ b/docs/source/dev_guide/developer.rst @@ -13,6 +13,7 @@ We strongly advise our contributors to check these guidlines before submitting t how_to_misc how_to_add_representation how_to_test + neighbour_list/neighbour-list-manager forwarding_of_property_requests coding-convention review_process diff --git a/docs/source/neighbour_list/adaptors.rst b/docs/source/dev_guide/neighbour_list/adaptors.rst similarity index 100% rename from docs/source/neighbour_list/adaptors.rst rename to docs/source/dev_guide/neighbour_list/adaptors.rst diff --git a/docs/source/neighbour_list/neighbour-list-manager.rst b/docs/source/dev_guide/neighbour_list/neighbour-list-manager.rst similarity index 98% rename from docs/source/neighbour_list/neighbour-list-manager.rst rename to docs/source/dev_guide/neighbour_list/neighbour-list-manager.rst index 7eb11073f..3196a4d47 100644 --- a/docs/source/neighbour_list/neighbour-list-manager.rst +++ b/docs/source/dev_guide/neighbour_list/neighbour-list-manager.rst @@ -1,7 +1,7 @@ .. _neighbour-list-manager: Neighbour List Manager -===================== +====================== Librascal provides a user friendly, flexible and efficient infrastructure to build neighbour list meeting the specific needs of many represenations of atomic neighbourhood. A neighbour list in librascal manages and/or builds all the data relevant to the atomic structure it refers to, e.g. the atomic structure (positions, atomic types, cell, periodic boundary conditions), the distances between a central atom and its neighbours, the representations associated to the atomic structure... diff --git a/docs/source/neighbour_list/species-manager.rst b/docs/source/dev_guide/neighbour_list/species-manager.rst similarity index 100% rename from docs/source/neighbour_list/species-manager.rst rename to docs/source/dev_guide/neighbour_list/species-manager.rst diff --git a/docs/source/examples/examples.rst b/docs/source/examples/examples.rst new file mode 100644 index 000000000..d630dac79 --- /dev/null +++ b/docs/source/examples/examples.rst @@ -0,0 +1,12 @@ +Examples +======== + +This section contains self-contained examples of using `librascal` for various +atomistic modelling tasks. The examples are structured in the form of Jupyter +notebooks, rendered for viewing here and available for interactive execution in +the top-level :file:`examples/` directory. + +.. toctree:: + :maxdepth: 1 + + zundel_IP.ipynb diff --git a/docs/source/examples/zundel_IP.ipynb b/docs/source/examples/zundel_IP.ipynb new file mode 120000 index 000000000..d910d4337 --- /dev/null +++ b/docs/source/examples/zundel_IP.ipynb @@ -0,0 +1 @@ +../../../examples/i-PI/zundel/zundel_IP.ipynb \ No newline at end of file diff --git a/docs/source/index.rst b/docs/source/index.rst index 8aec36cce..1d6a0c0ed 100644 --- a/docs/source/index.rst +++ b/docs/source/index.rst @@ -58,13 +58,10 @@ Contents :maxdepth: 2 installation - tutorials/tutorials + user_guide/user_guide + examples/examples whitepaper SOAP - representation/representations - models/models - io/io - neighbour_list/neighbour-list-manager dev_guide/developer reference/index bibliography diff --git a/docs/source/reference/python.rst b/docs/source/reference/python.rst index 2953d5e3e..0c2ba3876 100644 --- a/docs/source/reference/python.rst +++ b/docs/source/reference/python.rst @@ -32,6 +32,11 @@ Models .. autoclass:: rascal.models.Kernel :members: +.. autoclass:: rascal.models.KRR + :members: + +.. autofunction:: rascal.models.compute_KNM + IO === diff --git a/docs/source/io/io.rst b/docs/source/user_guide/loading_saving.rst similarity index 100% rename from docs/source/io/io.rst rename to docs/source/user_guide/loading_saving.rst diff --git a/docs/source/user_guide/model_fitting.rst b/docs/source/user_guide/model_fitting.rst new file mode 100644 index 000000000..9570106a6 --- /dev/null +++ b/docs/source/user_guide/model_fitting.rst @@ -0,0 +1,8 @@ +.. _model_fitting: + +Fitting a Model with Librascal +============================== + +This section is under construction. Please see the +``examples/MLIP_example.ipynb`` notebook for an example of fitting and saving a +potential ("model", in ``librascal`` parlance) to an existing training database. diff --git a/docs/source/user_guide/running_md.rst b/docs/source/user_guide/running_md.rst new file mode 100644 index 000000000..b54da414b --- /dev/null +++ b/docs/source/user_guide/running_md.rst @@ -0,0 +1,56 @@ +.. _running_md: + +Running MD Simulations with a Librascal Model +============================================= + +Once you have fitted a model with ``librascal`` (see :ref:`model_fitting`), you will +probably want to use it to do something interesting -- for example, running a +molecular dynamics (MD) simulation. Librascal is not an MD code, so it provides +interfaces to other codes that specialize in running molecular simulations; +``librascal`` only calculates descriptors (and usually also energies and forces) +given an atomic configuration. Below is a list of codes that can currently use +``librascal`` to run MD simulations. + +i-PI +---- + +The i-PI universal force engine (`ipi-code.org `_) is a +powerful and flexible simulation engine, capable of many advanced simulation +techniques such as REMD and PIMD and parallel execution of multiple system +replicas. It is possible to use ``librascal`` as a "force driver" within i-PI's +socket calculator interface: Use `this driver script (on github) +`_ +to initialize a saved ``librascal`` model, then run i-PI to connect to the +socket and run dynamics. Please consult the i-PI documentation for further +information on setting up a simulation and using socket calculators. + +ASE (Python) +------------ + +Librascal also provides a Python Calculator compatible with the `ASE +`_ package, which is capable of running serial +MD (``librascal`` does not yet parallelize the energy or force calculation). +The Calculator can be used for parallel evaluation of energies/forces for a set +of *existing* structures with the help of a standard Python parallelism tool, +such as `ipyparallel `_. + +LAMMPS (under construction) +--------------------------- + +`LAMMPS `_ is one of the most widely used MD codes +and supports a wide array of energy and force models (including several machine +learning potentials), as well as parallel MD via spatial domain decomposition. +An interface to LAMMPS is currently in the works; stay tuned for more! + +Others +------ + +If you would like ``librascal`` to support another MD code, please let us know! +The best way to do this is `open an issue on our github +`_ with the ``enhancement`` +label. + +In the meantime, if you can make your MD code call Python code, you may be able +to use the :class:`.GenericMDCalculator` class defined in +`bindings/rascal/models/IP_generic_md.py` -- which can be used as-is or as the +starting point for a more specialized, optimized interface. diff --git a/docs/source/user_guide/user_guide.rst b/docs/source/user_guide/user_guide.rst new file mode 100644 index 000000000..25ec95ed2 --- /dev/null +++ b/docs/source/user_guide/user_guide.rst @@ -0,0 +1,25 @@ +.. _users_guide: + +User's Guide +============ + +This section describes how to use ``librascal`` for a few common tasks in +atomistic machine learning, from calculating descriptors, to training and +saving a potential energy surface model, to using that model to run molecular +dynamics[1_]. + + +Contents +-------- + +.. toctree:: + :maxdepth: 2 + + model_fitting + loading_saving + running_md + +.. [1] Disclaimer: This section is currently under construction. The most + complete examples of how to use ``librascal`` are currently in the + ``examples/`` directory of the main repository. + diff --git a/docs/source/whitepaper.rst b/docs/source/whitepaper.rst index 2c8462793..82ff20e3c 100644 --- a/docs/source/whitepaper.rst +++ b/docs/source/whitepaper.rst @@ -3,9 +3,9 @@ Goals & Design ============== -Rascal is built as an efficient C++ core, that can be easily accessed +Rascal is built as an efficient C++ core that can be easily accessed from Python. Coding philosophy and style conventions are discussed in the -Developer's guide dev_ +:ref:`dev`. Here we discuss the general structure of the code, the main objects that are used, and the rationale for various design choices. diff --git a/examples/MLIP_example.ipynb b/examples/MLIP_example.ipynb index dcb0b31b4..8893574f3 100644 --- a/examples/MLIP_example.ipynb +++ b/examples/MLIP_example.ipynb @@ -45,7 +45,7 @@ "from rascal.representations import SphericalInvariants\n", "from rascal.models import Kernel, train_gap_model\n", "from rascal.models.sparse_points import SparsePoints\n", - "from rascal.models.IP_ase_interface import ASEMLCalculator\n", + "from rascal.models.asemd import ASEMLCalculator\n", "from rascal.neighbourlist import AtomsList\n", "from rascal.utils import from_dict, to_dict, CURFilter, dump_obj, load_obj, get_score, print_score" ] @@ -380,7 +380,7 @@ "metadata": {}, "outputs": [], "source": [ - "from rascal.models.IP_ase_interface import ASEMLCalculator" + "from rascal.models.asemd import ASEMLCalculator" ] }, { @@ -445,9 +445,9 @@ "metadata": { "celltoolbar": "Initialization Cell", "kernelspec": { - "display_name": "rascal_benchmark", + "display_name": "Python 3", "language": "python", - "name": "rascal_benchmark" + "name": "python3" }, "language_info": { "codemirror_mode": { @@ -459,7 +459,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.7.6" + "version": "3.7.3" }, "latex_envs": { "LaTeX_envs_menu_present": true, diff --git a/examples/i-PI/zundel/h5o2+.xyz b/examples/i-PI/zundel/h5o2+.xyz new file mode 100644 index 000000000..a2d2ed176 --- /dev/null +++ b/examples/i-PI/zundel/h5o2+.xyz @@ -0,0 +1,9 @@ +7 +# CELL(abcABC): 13.38377 13.38377 13.38377 90.00000 90.00000 90.00000 cell{angstrom} Traj: positions{angstrom} Step: 0 Bead: 10 + O 5.40450e-01 -9.74850e-01 -2.16580e-01 + O 2.92484e+00 -8.39252e-01 1.52397e-01 + H 1.83860e-01 -1.25804e+00 -1.07875e+00 + H 1.74329e+00 -9.09278e-01 -1.00395e-01 + H 3.29707e+00 -1.59324e+00 6.47253e-01 + H 3.53033e+00 -6.08138e-01 -5.76078e-01 + H 4.23316e-02 -1.94860e-01 9.22810e-02 diff --git a/examples/i-PI/zundel/input.xml b/examples/i-PI/zundel/input.xml new file mode 100644 index 000000000..953344c37 --- /dev/null +++ b/examples/i-PI/zundel/input.xml @@ -0,0 +1,46 @@ + + + [ step, time{picosecond}, conserved{electronvolt}, + temperature{kelvin}, kinetic_md{electronvolt}, potential{electronvolt}, pressure_md{bar}, volume{angstrom3}, + ensemble_temperature{kelvin}, cell_abcABC] + x_centroid{angstrom} + + + 4000 + 12345 + + 1.00000000e-02 + 4 + 12345 + 60.000000e+00 +
zundel
+ + + + h5o2+.xyz + 250.0 + + + + + + + 0.5 + + + [ + 4.498098855452e-3, 6.594810718477e-6, 2.788030342989e-4, -8.808265165053e-4, 5.605371493938e-3, + -6.726802271646e-6, 2.079069559861e-9, 1.746169548818e-5, -4.800164465960e-6, 1.025830873432e-5, + -3.586191452340e-4, -1.746169548818e-5, 3.287481976399e-5, 1.245698716799e-4, -2.417657162526e-4, + -2.508912543565e-4, 4.800164465960e-6, -1.245698716799e-4, 6.449207766266e-4, 2.783583234046e-4, + 5.273493443008e-3, -1.025830873432e-5, 2.417657162526e-4, -2.783583234046e-4, 7.488477456790e-3 + ] + + + + + + 250.0 + + + diff --git a/examples/i-PI/zundel/run.sh b/examples/i-PI/zundel/run.sh new file mode 100644 index 000000000..fd7886b3b --- /dev/null +++ b/examples/i-PI/zundel/run.sh @@ -0,0 +1,18 @@ +#!/bin/bash + +# remove the driver file if it already exists +rm /tmp/ipi_zundel +# make sure rascal can be imported if not installed +#export PYTHONPATH="../../../build/:$PYTHONPATH" +# path to the i-Pi driver +#RASCAL_DRIVER="../../../../i-pi/drivers/py/driver.py" +# (or add it to your PATH and use the below:) +RASCAL_DRIVER="driver.py" +# i-Pi executable +IPI="i-pi" + +# initialize the socket and set up the simulation +$IPI input.xml & sleep 2 +# send simulation +$RASCAL_DRIVER -u -a zundel -m rascal -o zundel_model.json,h5o2+.xyz & +wait diff --git a/examples/i-PI/zundel/zundel_IP.ipynb b/examples/i-PI/zundel/zundel_IP.ipynb new file mode 100644 index 000000000..f8032bb8f --- /dev/null +++ b/examples/i-PI/zundel/zundel_IP.ipynb @@ -0,0 +1,783 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# A Gaussian approximation potential (GAP) for the Zundel cation" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "The present notebook is meant to give you an overview of the main ingredients that you need to build an interatomic potential with `librascal` and use it in connection with i-Pi (https://github.com/cosmo-epfl/i-pi) to generate molecular dynamics (MD) trajectories of the system of interest. \n", + "We will start from building a GAP model for Zundel cations ($H_5O_2+$), using a training set obtained via Bowman PES sampling, calculate its RMSE on a test set to check its performance and run a short NVT simulation at $\\text{T} = 250\\,\\text{K}$. \n", + "\n", + "The mathematical framework that we are going to use is the kernel-GAP fitting method, using both total energies and atomic forces as target properties. Basically the GAP-model total energy of a zundel molecule is computed using the following expression: \n", + "\n", + "$$\n", + " E = E_0 + \\sum_i \\sum_{s=1}^M \\alpha_s K(\\bf{d_i} , \\bf{d_s} ) \n", + "$$\n", + "\n", + "where $E_0$ represents an energy baseline (given usually by the sum of atomic self-contributions), $\\bf{d_i}$ ($i = 1, \\dots, N_{atoms}$) are the set of (normalized SOAP) descriptors describing an environment centred around atom $i$, $\\bf{d_s}$ the set of descriptors corresponding to the environments of the sparse set (of size $M$) and K a kernel matrix that describes the similarity of two different atomic environments. In our application, the kernel is just the dot product, raised to some integer power $\\zeta$: \n", + "\n", + "$$\n", + " K(\\bf{d_i} , \\bf{d_s} ) \\propto \\left| \\bf{d_i} \\cdot \\bf{d_s} \\right|^{\\zeta} \n", + "$$\n", + "\n", + "Finally $\\alpha_s$ represents the weights of each sparse environment, to be determined using Kernel-Ridge Regression (KRR). For extensive details on the SOAP GAP-model fitting procedure and interesting physical applications, we invite the reader to refer to the book chapter [1].\n", + "Details on the implementation in `librascal` are instead given in the companion publication [2].\n", + "\n", + "[1]: M. Ceriotti, M.J. Willatt, and G. Csányi, in Handbook of Materials Modeling (Springer International Publishing, Cham, 2018), pp. 1–27. https://doi.org/10.1007/978-3-319-42913-7_68-1\n", + "\n", + "[2]: F. Musil, M. Veit, A. Goscinski, G. Fraux, M.J. Willatt, M. Stricker, T. Junge, and M. Ceriotti, J. Chem. Phys. 154, 114109 (2021). https://doi.org/10.1063/5.0044689" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Getting started " + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "In order to be able to fit a potential with `librascal` (the model evaluator) and interface it with i-Pi (the MD engine) we first need to have both softwares available and correctly installed. For `librascal`, the following should suffice:\n", + "```bash\n", + "$ pip install git+https://github.com/cosmo-epfl/librascal.git\n", + "```\n", + "\n", + "For i-PI, you need to use a special branch (at least, until [PR #171](https://github.com/i-pi/i-pi/pull/171) is merged):\n", + "```bash\n", + "$ pip install git+https://github.com/cosmo-epfl/i-pi.git@feat/librascal\n", + "```\n", + "If these steps don't work, try looking at the `README.rst` files of the respective repositories for further instructions." + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Importing all the necessary Librascal modules" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Let us start from the import of all the necessary modules and classes. In `librascal`, these are: \n", + "\n", + "1) the SOAP descriptors of a structure, by means of the `SphericalInvariants` class;\n", + "\n", + "2) the kernels between a set of environments and the sparse set (the `Kernel` class);\n", + "\n", + "3) the GAP model itself, which is saved as an object of the `KRR` class. The predict method of the same class will allow us to give predictions to new unseen structures. \n", + "\n", + "NOTE: it is assumed that the input format for the training set and the test set is an ASE-compatible (e.g. extended-XYZ) file, which is then converted into an array of ASE Atoms objects, each one corresponding to a specific structure. `librascal` uses these frames to compute the representations and predict the properties of new structures. In this example on zundel cations, the target energies to build the model with are reported in the `zundel_energies.txt` file, while the atomic forces are additional columns of the xyz. \n", + "\n", + "Alternatively, global target properties can be reported in the header line following the ASE format." + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "metadata": { + "init_cell": true + }, + "outputs": [], + "source": [ + "%matplotlib inline\n", + "from matplotlib import pylab as plt\n", + "\n", + "import os, sys\n", + "from ase.io import read\n", + "import sys\n", + "import time\n", + "import rascal\n", + "import json\n", + "\n", + "import ase\n", + "from ase.io import read, write\n", + "from ase.build import make_supercell\n", + "from ase.visualize import view\n", + "import numpy as np\n", + "# If installed -- not essential, though\n", + "from tqdm.notebook import tqdm\n", + "\n", + "from time import time\n", + "\n", + "import json\n", + "\n", + "from rascal.models import Kernel, sparse_points, train_gap_model, KRR, compute_KNM\n", + "from rascal.representations import SphericalInvariants\n", + "from rascal.neighbourlist import AtomsList\n", + "from rascal.utils import from_dict, to_dict, CURFilter, dump_obj, load_obj" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "In the snippets below we extract the relevant properties for each ASE frame. We load the total potential energies and we use the `ASE.Atoms.arrays` methods to get the atomic forces. For more information on how to use ASE-related methods, check the [ASE Atoms documentation](https://wiki.fysik.dtu.dk/ase/ase/atoms.html)." + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "dict_keys(['numbers', 'positions', 'forces'])\n" + ] + } + ], + "source": [ + "# Load the first N structures of the zundel dataset\n", + "N_dataset = 1000\n", + "frames = read('zundel_dataset.xyz', index=':{}'.format(N_dataset))\n", + "energies = np.loadtxt('zundel_energies.txt')[:N_dataset] \n", + "\n", + "#Keys of the arrays dictionary\n", + "print(frames[0].arrays.keys())" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": { + "init_cell": true + }, + "outputs": [], + "source": [ + "def extract_forces(frames,array_key='zeros'):\n", + " f = []\n", + " for frame in frames:\n", + " if array_key is None:\n", + " pass\n", + " elif array_key == 'zeros':\n", + " f.append(np.zeros(frame.get_positions().shape))\n", + " else:\n", + " f.append(frame.get_array(array_key))\n", + " try:\n", + " f = np.concatenate(f)\n", + " except:\n", + " pass\n", + " return f" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Build the GAP model" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "The preliminary step towards building a GAP model is defining a training and a test set. The training set is built by random selection of $800$ of the available structures, while the remaining $200$ will represent the test set. At this point, we also extract the distinct atomic species present in our system, define the atomic baseline energy and extract the information regarding energies and forces in the train and test set structures, which we will need later on." + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": { + "code_folding": [] + }, + "outputs": [], + "source": [ + "# Number of structures to train the model with\n", + "n = 800\n", + "\n", + "global_species = set()\n", + "for frame in frames:\n", + " global_species.add(frame.get_atomic_numbers())\n", + "global_species = np.array(global_species)\n", + "\n", + "# Select randomly n structures for training the model\n", + "ids = list(range(N_dataset))\n", + "np.random.seed(10)\n", + "np.random.shuffle(ids)\n", + "\n", + "train_ids = ids[:n]\n", + "frames_train = [frames[ii] for ii in ids[:n]]\n", + "y_train = [energies[ii] for ii in ids[:n]]\n", + "y_train = np.array(y_train)" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "metadata": {}, + "outputs": [], + "source": [ + "f_train = extract_forces(frames_train, 'forces')\n", + "f = extract_forces(frames, 'forces')" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "metadata": {}, + "outputs": [], + "source": [ + "# Atomic energy baseline\n", + "atom_energy_baseline = np.mean(energies)/(frames[0].get_global_number_of_atoms())\n", + "energy_baseline = {np.int(species): atom_energy_baseline for species in global_species}" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Now we proceed with the actual calculation of the SOAP vectors of our training set. We need to specify an hyperparameters dictionary, which `librascal` uses to compute the structural features. The meaning of each hyperparameter and how to correctly set them is reported in [the `SphericalInvariants` documentation](https://cosmo-epfl.github.io/librascal/reference/python.html#rascal.representations.SphericalInvariants). These hyperparameters can be used as default values, but a careful optimization of the interaction cutoff might be required in the case the material under investigation might present some mid- or long-range order. \n", + "\n", + "For the actual calculation of the SOAP features, we first create an object of the `SphericalInvariants` class, defined by its hyperparameters. The methods that we then need to use are `transform()}`, which yields a second object called the `manager` containing the representation, while `get_features()` converts it into an $NxM$ matrix, $N$ being the number of atomic environments in the training set and M the number of features per each environment. \n", + "\n", + "At this point, the `compute_gradients` hyper should be set to `False`. For now, we will only use the SOAP representations (no gradients!) of the training set structures to select a sparse set using the CUR decomposition. Setting it to `True` would require Librascal to compute all the gradients of the SOAP representation w.r.t. atomic coordinates, thus making the structural managers unnecessarily memory expensive. We will instead compute later on the gradients of the sparse kernels using the `compute_KNM` method when we fit the GAP model." + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "metadata": {}, + "outputs": [], + "source": [ + "# define the parameters of the spherical expansion\n", + "hypers = dict(soap_type=\"PowerSpectrum\",\n", + " interaction_cutoff=3.0, \n", + " max_radial=8, \n", + " max_angular=6, \n", + " gaussian_sigma_constant=0.5,\n", + " gaussian_sigma_type=\"Constant\",\n", + " cutoff_function_type=\"RadialScaling\",\n", + " cutoff_smooth_width=0.5,\n", + " cutoff_function_parameters=\n", + " dict(\n", + " rate=1,\n", + " scale=3.5,\n", + " exponent=4\n", + " ),\n", + " radial_basis=\"GTO\",\n", + " optimization_args=\n", + " dict(\n", + " type=\"Spline\", \n", + " accuracy=1.0e-05 \n", + " ),\n", + " normalize=True,\n", + " compute_gradients=False\n", + " )\n", + "\n", + "\n", + "soap = SphericalInvariants(**hypers)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "The following snippet computes the descriptors and the managers for each frame, which will represent the expensive part of the calculation, in terms of memory usage.\n", + "\n", + "NOTE: the `librascal` structure manager only works if the atoms have been wrapped within the cell provided in the input file using e.g. `ase.Atoms.wrap()`, or one of the structure preprocessors provided in `rascal.neighbourlist.structure_manager` module (useful especially for non-periodic structures)." + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "metadata": {}, + "outputs": [ + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "94339c23f47e4080afd5a9dc25eecfa3", + "version_major": 2, + "version_minor": 0 + }, + "text/plain": [ + "HBox(children=(IntProgress(value=0, max=800), HTML(value='')))" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "Execution: 0.20978784561157227 s\n" + ] + } + ], + "source": [ + "managers = []\n", + "for f in tqdm(frames_train):\n", + " f.wrap(eps=1e-18)\n", + "\n", + "start = time()\n", + "managers = soap.transform(frames_train)\n", + "print (\"Execution: \", time()-start, \"s\")" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "At this point, we can define the **sparse set**, i.e. the set of (ideally) \"maximally diverse\" environments that will be used as basis points of the kernel ridge regression (KRR, mostly equivalent to GAP) model. We can choose the number of sparse environments in `librascal` per each atomic species, by defining a dictionary containing (atomic number, number of environments) pairs. The CURFilter class then selects out the most \"representative\" environments according to the representation that we provide as the input object and by applying the CUR decomposition [3].\n", + "\n", + "[3]: 1 M.W. Mahoney and P. Drineas, PNAS 106, 697 (2009). https://doi.org/10.1073/pnas.0803205106" + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "metadata": { + "code_folding": [] + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "The number of pseudo points selected by central atom species is: {1: 250, 8: 125}\n", + "Selecting species: 1\n", + "Reconstruction RMSE=1.157e-02\n", + "Selecting species: 8\n", + "Reconstruction RMSE=1.020e-02\n" + ] + } + ], + "source": [ + "# select the sparse points for the sparse kernel method with CUR on the whole training set\n", + "n_sparse = {1:250, 8:125}\n", + "compressor = CURFilter(soap, n_sparse, act_on='sample per species')\n", + "X_sparse = compressor.select_and_filter(managers)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "As shown in eq. $(1)$, in order to fit a GAP potential we need to compute the kernels of all the training structure descriptors and the sparse set, as well as the gradients w.r.t. the atomic positions, if we wish to fit the atomic forces. We do so by using another key structure of librascal: the `Kernel` class. We first build a kernel object containing the representation (SOAP), which we then use to compute the sparse kernel matrix $K_{NM}$ between the training set and the sparse set and its gradients using the `compute_KNM` method.\n", + "\n", + "Finally, we group everything together to build the GAP model, which basically uses the kernel matrices to regress the weights $\\{\\alpha_s\\}_{s=1}^M$ on each sparse environment. The `lambdas` are the regularization parameters of the KRR (for both energies and forces), while `jitter` is a small parameter that enables its numerical convergence. \n", + "\n", + "The output is a KRR object, which we can save as .json file for future use. For this last bit we use the `dump_obj` method (part of the `rascal.utils.io` module)." + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "metadata": {}, + "outputs": [ + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "9a9de27d88974f0aa9d05d696d88d947", + "version_major": 2, + "version_minor": 0 + }, + "text/plain": [ + "HBox(children=(IntProgress(value=0, description='Computing kernel matrix', max=800, style=ProgressStyle(descri…" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "Execution: 6.271355152130127 s\n" + ] + } + ], + "source": [ + "zeta = 2\n", + "\n", + "start = time()\n", + "hypers['compute_gradients'] = True\n", + "soap = SphericalInvariants(**hypers)\n", + "kernel = Kernel(soap, name='GAP', zeta=zeta, target_type='Structure', kernel_type='Sparse')\n", + "\n", + "KNM = compute_KNM(tqdm(frames_train, leave=True, desc=\"Computing kernel matrix\"), X_sparse, kernel, soap)\n", + "\n", + "model = train_gap_model(kernel, frames_train, KNM, X_sparse, y_train, energy_baseline, \n", + " grad_train=-f_train, lambdas=[1e-12, 1e-12], jitter=1e-13)\n", + "\n", + "# save the model to a file in json format for future use\n", + "dump_obj('zundel_model.json', model)\n", + "np.savetxt('Structure_indices.txt', ids)\n", + "print (\"Execution: \", time()-start, \"s\")" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Assessment of the model" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "To perform a basic assessment of the model we have fitted, we need to predict the properties (energies and forces) of a test set. In the calculation of the model that we have fitted previously, we have randomly splitted the original dataset in a training set of 800 structures and a test set of another 200.\n", + "So first we load the model and the indices corresponding to the shuffled dataset: the first 800 of those will correspond to the training set, the last 200 to the test set. " + ] + }, + { + "cell_type": "code", + "execution_count": 11, + "metadata": {}, + "outputs": [], + "source": [ + "n = 800\n", + "model = load_obj('zundel_model.json')\n", + "ids = np.loadtxt('Structure_indices.txt')" + ] + }, + { + "cell_type": "code", + "execution_count": 12, + "metadata": {}, + "outputs": [], + "source": [ + "train_ids = [np.int(i) for i in ids[:n]]\n", + "test_ids = [np.int(i) for i in ids[n:]] \n", + "\n", + "frames_train = [frames[ii] for ii in train_ids]\n", + "frames_test = [frames[ii] for ii in test_ids]\n", + "\n", + "y_train = [energies[ii] for ii in train_ids]\n", + "y_train = np.array(y_train)\n", + "y_test = [energies[ii] for ii in test_ids]\n", + "y_test = np.array(y_test)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Let us now compute the predictions on the test set, using the `predict()` and `predict_forces()` methods of the `KRR` class. At this point we need to compute the SOAP representation of the test set structures. It is important to stress however that this will not cause any issue regarding memory usage, because all we need is the predictions, so we can compute the managers of the test set structures one by one and calculate the predictions right away. Instead for the GAP fitting we need to store ALL the structure managers of the training set to perform the regression (which causes a large RAM usage)." + ] + }, + { + "cell_type": "code", + "execution_count": 13, + "metadata": {}, + "outputs": [ + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "d95171bb78cf4a45ab483625cbc05f97", + "version_major": 2, + "version_minor": 0 + }, + "text/plain": [ + "HBox(children=(FloatProgress(value=0.0, max=200.0), HTML(value='')))" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n" + ] + } + ], + "source": [ + "# make predictions on the test set\n", + "y_pred = []\n", + "f_pred = []\n", + "\n", + "for f in tqdm(frames_test):\n", + " positions = f.get_positions()\n", + " f.set_positions(positions+[1,1,1])\n", + " f.wrap(eps=1e-18)\n", + " m = soap.transform(f)\n", + " y_pred.append(model.predict(m))\n", + " f_pred.append(model.predict_forces(m))\n", + "\n", + "y_pred = np.array(y_pred).flatten()\n", + "f_pred = np.array(f_pred)" + ] + }, + { + "cell_type": "code", + "execution_count": 14, + "metadata": {}, + "outputs": [], + "source": [ + "f_test = extract_forces(frames_test, 'forces')" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Let us now compute the overall performance of the model. This is done by calculation of the Root-Mean-Square Error (RMSE), i.e. the standard deviation of the residuals according to the standard formula:\n", + "\n", + "$$\n", + " \\text{RMSE} = \\sqrt{\\frac{1}{n_{\\text{test}}}\\sum_i (y_{\\text{pred}}^{i} - y_{\\text{test}}^{i})^2}\n", + "$$\n", + " \n", + "which we can compare to the standard deviation of the test set itself to quantify how much the model captures the energy variations in the test set. The $\\% \\text{RMSE}$ of our model is about $5 \\%$ of the training set STD, which is sufficiently accurate to run MD safely. \n", + "\n", + "Finally we plot a \"correlation plot\", to observe how well the predictions on the test set correlate with the reference DFT-computed energies.\n", + "\n", + "NOTE: by just repeating this procedure and fitting potentials with increasing training set size, one can also construct the learning curve of the GAP." + ] + }, + { + "cell_type": "code", + "execution_count": 15, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "RMSE = 18.55387904272729 meV\n", + "Sigma test set = 0.274800153468654 eV\n", + "%RMSE = 6.7517717179309 %\n" + ] + } + ], + "source": [ + "from rascal.utils import get_score\n", + "\n", + "score = get_score(y_pred, y_test)\n", + "RMSE = score['RMSE']\n", + "sigma_test = np.std(y_test)\n", + "print(\"RMSE = \", RMSE*1000.0, \"meV\")\n", + "print(\"Sigma test set = \", sigma_test, \" eV\")\n", + "print(\"%RMSE = \", RMSE/sigma_test*100.0, \" %\")" + ] + }, + { + "cell_type": "code", + "execution_count": 16, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "Text(0, 0.5, 'reference energies [eV]')" + ] + }, + "execution_count": 16, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "image/png": "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\n", + "text/plain": [ + "
" + ] + }, + "metadata": { + "needs_background": "light" + }, + "output_type": "display_data" + } + ], + "source": [ + "plt.scatter(y_test, y_pred, s=5.0, c = 'black')\n", + "lims = [\n", + " np.min([np.min(y_pred), np.min(y_test)]), # min of both axes\n", + " np.max([np.max(y_pred), np.max(y_test)]), # max of both axes\n", + "]\n", + "\n", + "# now plot both limits against eachother\n", + "plt.plot(lims, lims, 'k-', zorder=0, color='red')\n", + "plt.title(\"correlation plot\")\n", + "plt.xlabel(\"predicted energies [eV]\")\n", + "plt.ylabel(\"reference energies [eV]\")" + ] + }, + { + "cell_type": "code", + "execution_count": 17, + "metadata": {}, + "outputs": [], + "source": [ + "frames = []" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## MD simulations" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Now we are going to use the fitted model to perform a simple NVT simulation at $\\text{T} = 250\\,$K using the i-Pi interface with librascal. For that we will use a communication socket run by i-Pi, which basically outputs a structure produced by the MD and gives it in input to Librascal. This will in turn return energies, forces and stresses by means of the `GenericMDCalculator` class of Librascal. \n", + "\n", + "The job itself will generate a parent process (i-Pi) which contains information of the ensemble, the step needed for the time-integration, the thermostat characteristics, and all other trajectory-related infos. All these information are initially stored in an input.xml file as specified in the i-Pi documentation at https://github.com/cosmo-epfl/i-pi and given as inputs to i-Pi. The Librascal calculator is then launched as a child process and exchanges information with the MD driver. \n", + "\n", + "The Librascal driver in i-Pi needs some input parameters, that can be given directly in the command line when the driver is called. To check the needed information, just use the --help option when calling it, as shown below.\n", + "\n", + "NOTE: in what follows, it is assumed that your i-Pi and Librascal folders lie in a common directory. Check and modify the path below when defining IPI if this is not the case." + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Check the .xml file in this folder to quickly read the relevant information about the MD settings. Importantly, the `` tag gives you information about the physical properties that are printed out by i-PI. This simulation gives as output a .out file containing the time-evolution of all the relevant physical quantities, while the .xc.xyz file contains the full trajectory, which you can later visualize with VMD. The file `h5o2+.xyz` is both used by i-PI as a starting configuration of the trajectory and by Librascal as a template to load information about chemical species and number of atoms per species of the system.\n", + "\n", + "As the simulation evolves you can plot some interesting physical properties, for instance the MD kinetic energy, the total potential energy and the pressure, and check for thermalization." + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "An example script is provided to launch a MD simulation with i-Pi and the model that has just been fitted `zundel_model.json` (note that you may need to edit some variables in the script, or set `$PATH` and `$PYTHONPATH` appropriately, in order to make it work on your system):\n", + "\n", + "```bash\n", + "bash ./run.sh\n", + "```\n", + "\n", + "and the simulation can be monitored with the following cell." + ] + }, + { + "cell_type": "code", + "execution_count": 18, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "[Text(0.5, 0, 'time [ps]')]" + ] + }, + "execution_count": 18, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "image/png": "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\n", + "text/plain": [ + "
" + ] + }, + "metadata": { + "needs_background": "light" + }, + "output_type": "display_data" + } + ], + "source": [ + "#Plotting the results of the simulations\n", + "f = open('zundel.out',\"r\")\n", + "lines=f.readlines()[13:]\n", + "\n", + "Nframes = len(lines)\n", + "steps = np.zeros((Nframes, 1), dtype=float)\n", + "time = np.zeros((Nframes, 1), dtype=float)\n", + "KE = np.zeros((Nframes, 1), dtype=float)\n", + "PE = np.zeros((Nframes, 1), dtype=float)\n", + "Pressure = np.zeros((Nframes, 1), dtype=float)\n", + "\n", + "i = 0\n", + "for x in lines: \n", + " steps[i] = float(x.split()[0])\n", + " time[i] = float(x.split()[1])\n", + " KE[i] = float(x.split()[4])\n", + " PE[i] = float(x.split()[5])\n", + " Pressure[i] = float(x.split()[6])\n", + " i += 1\n", + "\n", + "f, axs = plt.subplots(2, 1, sharex=True)\n", + "f.subplots_adjust(hspace=0)\n", + "f.suptitle('T = 250 K', fontweight='bold')\n", + "\n", + "axs[0].plot(time, (KE - KE[0]), linewidth = 1.5, label = r'$\\Delta PE$')\n", + "axs[0].plot(time, (PE - PE[0]), linewidth = 1.5, label = r'$\\Delta KE$')\n", + "axs[0].set(ylabel= 'Energy [eV]')\n", + "axs[0].set_ylim(-0.5, 0.5)\n", + "axs[0].legend(ncol = 2, mode='expand', prop={'size': 12}, loc=\"lower center\")\n", + "\n", + "axs[1].plot(time, Pressure, linewidth = 1.5, color = 'red')\n", + "axs[1].set(ylabel= 'MD Pressure [bar]')\n", + "axs[1].set(xlabel= 'time [ps]')" + ] + } + ], + "metadata": { + "celltoolbar": "Initialization Cell", + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.7.10" + }, + "latex_envs": { + "LaTeX_envs_menu_present": true, + "autoclose": false, + "autocomplete": true, + "bibliofile": "biblio.bib", + "cite_by": "apalike", + "current_citInitial": 1, + "eqLabelWithNumbers": true, + "eqNumInitial": 1, + "hotkeys": { + "equation": "Ctrl-E", + "itemize": "Ctrl-I" + }, + "labels_anchors": false, + "latex_user_defs": false, + "report_style_numbering": false, + "user_envs_cfg": false + }, + "toc": { + "base_numbering": 1, + "nav_menu": { + "height": "12px", + "width": "252px" + }, + "number_sections": true, + "sideBar": true, + "skip_h1_title": false, + "title_cell": "Table of Contents", + "title_sidebar": "Contents", + "toc_cell": false, + "toc_position": {}, + "toc_section_display": "block", + "toc_window_display": false + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/examples/i-PI/zundel/zundel_dataset.xyz b/examples/i-PI/zundel/zundel_dataset.xyz new file mode 100644 index 000000000..b73b81db9 --- /dev/null +++ b/examples/i-PI/zundel/zundel_dataset.xyz @@ -0,0 +1,9009 @@ +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 5.40450e-01 -9.74850e-01 -2.16580e-01 9.35349e-02 1.51308e-01 -1.28840e-01 +O 2.92484e+00 -8.39252e-01 1.52397e-01 -5.06121e-02 -1.61069e-01 -1.42147e-01 +H 1.83860e-01 -1.25804e+00 -1.07875e+00 1.00821e-01 1.26695e-01 2.98176e-01 +H 1.74329e+00 -9.09278e-01 -1.00395e-01 -8.08007e-03 1.58266e-03 5.27487e-02 +H 3.29707e+00 -1.59324e+00 6.47253e-01 -1.14962e-01 2.58668e-01 -2.00828e-01 +H 3.53033e+00 -6.08138e-01 -5.76078e-01 -1.88367e-01 -1.07997e-01 2.60654e-01 +H 4.23316e-02 -1.94860e-01 9.22810e-02 1.67651e-01 -2.69138e-01 -1.39757e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 5.50889e-01 -9.77077e-01 -2.54838e-01 -2.72993e-01 -1.59038e+00 -2.21164e+00 +O 2.88390e+00 -8.10047e-01 1.66863e-01 3.68361e-01 1.92358e+00 -2.59024e+00 +H 1.46272e-01 -1.11239e+00 -1.16162e+00 8.68333e-01 -5.76774e-02 1.24711e+00 +H 1.75244e+00 -9.73050e-01 -9.04507e-02 2.59547e-02 8.67558e-01 -6.18100e-01 +H 3.06298e+00 -1.54260e+00 6.90202e-01 1.23870e+00 -2.35491e+00 1.87607e+00 +H 3.59274e+00 -7.36965e-01 -5.53377e-01 -1.47581e+00 -1.86009e-01 1.25101e+00 +H 4.70067e-02 -2.83626e-01 1.20531e-01 -7.52490e-01 1.39787e+00 1.04589e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 5.64953e-01 -9.64362e-01 -2.43291e-01 6.31765e-01 3.54919e-01 3.38263e+00 +O 2.91709e+00 -8.76565e-01 1.39797e-01 3.80724e-01 -1.15883e+00 3.35999e+00 +H 2.22792e-01 -7.96698e-01 -1.10680e+00 -5.11261e-01 5.67843e-01 -9.83046e-01 +H 1.78845e+00 -9.95704e-01 3.62041e-02 -9.87474e-02 1.06999e-01 -1.78463e+00 +H 3.22672e+00 -1.40070e+00 9.54644e-01 -2.21787e-01 1.06628e+00 -1.72995e+00 +H 3.59218e+00 -8.88643e-01 -5.37366e-01 1.60094e-01 -1.49955e-01 -6.42391e-01 +H 2.52443e-01 -3.22791e-01 4.59149e-01 -3.40817e-01 -7.87254e-01 -1.60265e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 5.02739e-01 -8.99287e-01 -1.79346e-01 1.02249e+00 -1.16293e+00 -3.34012e+00 +O 2.97608e+00 -9.84730e-01 9.85533e-02 -3.87162e-01 1.16376e+00 -1.35309e+00 +H 1.24950e-01 -9.02913e-01 -1.12296e+00 6.95488e-01 1.59363e-01 1.97732e+00 +H 1.55924e+00 -8.28984e-01 -6.06789e-02 1.24928e-01 -4.18451e-01 1.62612e-01 +H 3.52626e+00 -1.54100e+00 6.50121e-01 2.00968e-01 -1.92964e-01 1.07362e-01 +H 3.51249e+00 -5.56858e-01 -6.11696e-01 -2.65321e-01 -6.31793e-01 1.00393e+00 +H -4.66425e-02 -5.23077e-01 4.67707e-01 -1.39134e+00 1.08303e+00 1.44202e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 4.97701e-01 -8.33144e-01 -1.60363e-01 1.19790e+00 2.15386e-01 1.20266e+00 +O 2.90138e+00 -9.96697e-01 7.45065e-02 5.06915e-01 -3.66172e-01 8.89779e-01 +H 3.02034e-01 -7.84954e-01 -1.09876e+00 -8.22892e-01 6.30235e-01 -1.73423e-01 +H 1.75888e+00 -9.55761e-01 -8.94579e-02 -4.22303e-01 -1.00352e-01 6.79448e-01 +H 3.33462e+00 -1.44851e+00 8.63252e-01 -7.38768e-01 6.20541e-01 -1.58557e+00 +H 3.41490e+00 -1.03923e+00 -7.45802e-01 3.45911e-01 -2.02198e-01 3.30215e-01 +H 2.21749e-01 -5.48272e-02 3.96322e-01 -6.67957e-02 -7.97459e-01 -1.34308e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 4.93613e-01 -8.24727e-01 -6.00393e-02 2.80157e-01 -1.21220e+00 -1.12178e+00 +O 2.96577e+00 -1.02404e+00 -3.02517e-02 4.25922e+00 -2.79309e+00 -1.34091e+00 +H 1.08224e-01 -1.10742e+00 -9.41738e-01 3.91115e-02 9.46775e-01 1.19448e+00 +H 1.51357e+00 -8.87755e-01 -1.49430e-01 1.01537e+00 -8.70900e-01 -2.04518e-02 +H 3.20560e+00 -1.77174e+00 6.22227e-01 -7.49401e-01 1.69974e+00 -1.07945e+00 +H 3.80945e+00 -1.21131e+00 -7.48001e-01 -3.68049e+00 1.13384e+00 2.55079e+00 +H 4.23083e-01 9.85310e-02 1.76181e-01 -1.16395e+00 1.09585e+00 -1.82712e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 6.07016e-01 -6.99835e-01 -3.89965e-02 1.75002e+00 4.66576e-01 4.77169e-01 +O 2.90525e+00 -1.07025e+00 -4.68385e-02 1.85995e+00 1.67179e-01 -4.90637e+00 +H 1.74308e-01 -1.42077e+00 -4.47404e-01 -1.39090e+00 -9.18854e-01 -6.50358e-01 +H 1.80668e+00 -7.75569e-01 -1.18046e-01 -5.73009e-01 -1.09721e-01 4.76877e-01 +H 3.38016e+00 -1.37588e+00 6.74864e-01 9.81602e-01 -8.62688e-01 2.85495e+00 +H 3.51391e+00 -1.29032e+00 -8.56856e-01 -1.96607e+00 8.01440e-01 1.79954e+00 +H 8.85947e-02 6.07545e-02 1.95172e-01 -6.61667e-01 4.56091e-01 -5.17629e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 5.42324e-01 -6.23819e-01 -7.00807e-02 1.22904e+00 1.20749e+00 8.85477e-02 +O 2.93208e+00 -1.19746e+00 -7.30759e-02 1.76959e-01 3.16594e+00 -4.40088e+00 +H -9.87838e-02 -1.32174e+00 2.99983e-03 -2.79124e-01 -1.05426e+00 7.14737e-02 +H 1.72158e+00 -8.03780e-01 5.29930e-02 -6.84595e-01 -4.43104e-01 -7.80946e-02 +H 3.58694e+00 -1.62817e+00 3.85755e-01 1.66357e+00 -2.22192e+00 3.05339e+00 +H 3.59040e+00 -7.80141e-01 -7.69174e-01 -2.60761e+00 -5.38966e-01 1.30389e+00 +H 1.05610e-01 1.90523e-01 2.41430e-01 5.01690e-01 -1.15166e-01 -3.83238e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 5.63256e-01 -6.89408e-01 2.68447e-02 -5.02113e-01 -8.83349e-01 1.34939e-01 +O 2.92021e+00 -1.18099e+00 -1.36228e-01 1.48963e-01 1.09013e+00 -2.73727e+00 +H -2.25604e-01 -1.21730e+00 3.57785e-01 1.43965e+00 1.10551e+00 -5.47550e-01 +H 1.81939e+00 -9.53954e-01 -9.64879e-02 -1.82466e-01 -3.99015e-01 6.61233e-01 +H 3.43135e+00 -1.07901e+00 6.42451e-01 5.45403e-01 -1.25887e-01 2.03370e+00 +H 3.38538e+00 -5.50795e-01 -7.56808e-01 -7.06469e-01 -9.28350e-01 2.57912e-01 +H 4.39275e-01 2.62034e-01 4.93524e-02 -7.42870e-01 1.40966e-01 1.96918e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 5.50980e-01 -6.44150e-01 4.57492e-02 -8.34803e-01 1.31902e+00 4.51465e-01 +O 2.89919e+00 -1.23494e+00 -2.06114e-01 -3.20936e+00 2.05925e-01 5.09096e-01 +H -2.00049e-02 -1.44826e+00 1.75444e-01 1.11664e+00 7.92066e-01 -1.91696e-01 +H 1.74423e+00 -5.96363e-01 -1.00494e-01 -4.73639e-01 -1.84681e+00 1.74115e-01 +H 3.41953e+00 -1.13454e+00 5.62462e-01 1.12778e+00 9.46107e-02 1.73288e+00 +H 3.43282e+00 -9.90661e-01 -9.19725e-01 1.44718e+00 6.51213e-01 -2.17565e+00 +H 4.73633e-02 1.63106e-01 3.57566e-01 8.26304e-01 -1.21595e+00 -5.00201e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 6.20736e-01 -6.88930e-01 1.53261e-01 -2.38105e+00 -3.05784e-01 7.46333e-01 +O 2.89781e+00 -1.11220e+00 -2.17096e-01 3.01195e+00 2.55784e-01 -1.44578e+00 +H 5.80220e-02 -1.37312e+00 6.29639e-01 1.16868e+00 9.95931e-01 -9.26900e-01 +H 1.79267e+00 -8.84367e-01 -2.24599e-01 2.49084e-01 -1.91912e-02 1.61776e+00 +H 3.62761e+00 -1.13481e+00 5.97223e-01 -2.77107e+00 4.07320e-01 -3.37852e+00 +H 3.22553e+00 -9.07682e-01 -1.20520e+00 -1.98125e-02 -7.17588e-01 3.47440e+00 +H 4.94277e-02 1.06560e-01 4.90153e-02 7.42104e-01 -6.16449e-01 -8.72718e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 5.33288e-01 -7.24654e-01 1.13723e-01 5.88909e-02 2.25269e+00 6.65863e-01 +O 2.95927e+00 -1.13326e+00 -3.17026e-01 -1.64978e+00 5.33681e-01 -1.47969e+00 +H -2.14742e-01 -1.35089e+00 3.02110e-01 1.02125e+00 9.84039e-01 -3.51309e-02 +H 1.85353e+00 -8.93099e-01 -3.21436e-02 1.71480e-01 -9.57705e-01 -3.09816e-01 +H 3.54558e+00 -1.45148e+00 3.57757e-01 5.97556e-01 -4.74167e-01 6.88240e-01 +H 3.09027e+00 -1.59884e+00 -1.18709e+00 -1.41311e-01 4.81266e-01 1.15670e+00 +H 3.41140e-01 2.46886e-01 4.16060e-01 -5.80603e-02 -2.81987e+00 -6.86053e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 5.67842e-01 -5.76216e-01 1.51527e-01 -2.46709e+00 1.98112e+00 1.17613e-01 +O 2.87628e+00 -1.11413e+00 -2.24502e-01 -1.63602e+00 1.30010e+00 -6.48101e-01 +H -5.64083e-02 -1.09976e+00 6.54257e-01 -1.77020e-01 -8.75870e-01 3.52894e-01 +H 1.56257e+00 -8.39762e-01 1.78613e-01 1.31387e+00 5.45915e-02 -4.83064e-01 +H 3.41700e+00 -1.51083e+00 4.03709e-01 1.80634e+00 -9.54864e-01 2.17886e+00 +H 3.00705e+00 -1.65261e+00 -9.91271e-01 -8.04938e-02 -4.32486e-01 -1.18254e+00 +H 2.27319e-01 3.64684e-01 2.57697e-01 1.24046e+00 -1.07258e+00 -3.35679e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 5.86796e-01 -6.07707e-01 1.76574e-01 -2.26320e+00 -2.36576e+00 2.23972e-01 +O 2.87550e+00 -1.20460e+00 -3.38193e-01 -5.18942e+00 6.50898e-01 -5.29064e+00 +H -7.42415e-02 -1.27695e+00 5.81207e-01 1.79800e+00 1.13257e+00 -9.99890e-01 +H 1.57176e+00 -8.49219e-01 -1.17054e-01 6.49352e-01 -5.36349e-01 2.95571e-02 +H 3.36466e+00 -1.23402e+00 3.70327e-01 4.66978e+00 -3.96876e-01 5.92170e+00 +H 3.34117e+00 -1.43726e+00 -1.13226e+00 4.08426e-01 -1.57488e-01 -5.02091e-01 +H 4.28949e-01 2.34063e-01 5.57513e-01 -7.27988e-02 1.67300e+00 6.17285e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 5.92139e-01 -5.36381e-01 1.01150e-01 -8.02849e-01 -3.33509e-01 1.96437e-01 +O 2.85193e+00 -1.16904e+00 -2.57333e-01 3.64133e-01 -6.53817e-01 -4.58538e+00 +H 4.00177e-02 -1.26353e+00 4.75742e-01 4.66763e-01 6.72817e-01 -2.99029e-01 +H 1.71316e+00 -8.22499e-01 -1.05155e-01 -4.35010e-01 1.59895e-01 1.32066e+00 +H 3.62609e+00 -1.62097e+00 7.60246e-02 1.18259e-01 -1.55951e-01 1.25562e+00 +H 2.91678e+00 -1.43372e+00 -1.25987e+00 -2.64985e-01 8.98748e-01 2.36632e+00 +H 2.59606e-01 3.26528e-01 4.38479e-01 5.53676e-01 -5.88176e-01 -2.54545e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 5.30363e-01 -5.70364e-01 1.47849e-01 1.00923e+00 1.40982e+00 1.38747e+00 +O 2.92920e+00 -1.23964e+00 -2.63362e-01 1.66635e+00 -8.92166e-01 1.67034e+00 +H -8.91253e-02 -1.14939e+00 5.94556e-01 -6.90746e-01 -6.51206e-01 1.13680e-01 +H 1.52983e+00 -1.11003e+00 5.96059e-02 -1.61979e-01 1.59092e+00 2.47821e-01 +H 3.78637e+00 -1.57372e+00 2.38342e-01 -2.75874e+00 9.15420e-01 -1.29172e+00 +H 3.06898e+00 -1.47127e+00 -1.18409e+00 1.40281e-01 -9.37215e-02 -4.02959e-01 +H 4.78939e-01 3.08655e-01 7.26061e-01 7.95708e-01 -2.27902e+00 -1.72472e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 6.01117e-01 -5.59073e-01 6.12828e-02 -1.82249e-01 5.95581e-01 2.44120e-01 +O 2.88775e+00 -1.26303e+00 -2.76137e-01 1.04108e-01 1.02126e-01 -5.59674e-01 +H -1.68866e-01 -1.03439e+00 3.90607e-01 -2.59223e-02 -4.69197e-01 -1.44331e-01 +H 1.81872e+00 -1.05470e+00 -2.24487e-01 2.28387e-02 1.69222e-01 3.98871e-01 +H 3.29351e+00 -1.65984e+00 5.14625e-01 5.33361e-02 -8.01615e-02 -4.90131e-01 +H 3.32244e+00 -1.44734e+00 -1.14155e+00 -2.79953e-01 -7.93910e-02 8.91272e-01 +H 5.34269e-01 3.09174e-01 4.99802e-01 3.07860e-01 -2.38188e-01 -3.40143e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 5.18973e-01 -5.25392e-01 1.09052e-01 -2.59182e-01 -1.19396e+00 6.32774e-01 +O 2.86829e+00 -1.26599e+00 -1.85208e-01 -2.38576e+00 1.04158e+00 1.03611e+00 +H -1.26864e-01 -9.60271e-01 6.98372e-01 2.70412e-01 -7.08940e-01 -4.28301e-01 +H 1.71889e+00 -1.00471e+00 7.02758e-02 7.49313e-01 4.14402e-01 -3.41690e-01 +H 3.29851e+00 -1.77698e+00 5.35546e-01 2.28606e-01 -1.56268e-01 -1.51185e+00 +H 2.94048e+00 -1.39990e+00 -1.15145e+00 8.29967e-01 -8.09368e-01 7.92957e-01 +H 3.60079e-01 3.66058e-01 3.97761e-01 5.66666e-01 1.41262e+00 -1.79969e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 6.41087e-01 -5.48068e-01 6.98535e-02 1.74813e+00 2.01565e-01 -2.60120e+00 +O 2.93762e+00 -1.27436e+00 -2.44428e-01 -6.33371e-01 -5.11592e-01 1.26730e+00 +H 3.05599e-01 -8.64233e-01 8.70357e-01 -1.20240e+00 -3.87491e-01 2.10878e+00 +H 1.84973e+00 -8.44632e-01 -1.52547e-01 2.18506e-01 5.71486e-02 9.40626e-01 +H 3.21311e+00 -1.79038e+00 5.99921e-01 -5.91533e-01 8.99438e-01 -2.13176e+00 +H 2.73679e+00 -1.87141e+00 -9.85220e-01 8.48732e-01 -5.78148e-01 1.36255e-01 +H 3.75484e-01 3.43091e-01 -1.59633e-01 -3.88111e-01 3.18969e-01 2.79984e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 6.22942e-01 -4.91236e-01 1.75717e-01 -2.95357e+00 1.71257e+00 1.05728e-01 +O 2.86673e+00 -1.27317e+00 -2.54566e-01 -1.64840e+00 3.49551e+00 -3.48003e+00 +H -6.67463e-02 -8.06823e-01 8.83927e-01 2.12652e+00 4.30066e-01 -1.91760e+00 +H 1.63862e+00 -9.22742e-01 -2.53923e-01 5.24242e-01 -2.45596e-01 1.07267e+00 +H 3.05168e+00 -1.93293e+00 3.37740e-01 1.19243e+00 -2.92795e+00 2.05121e+00 +H 3.37090e+00 -1.28580e+00 -1.10240e+00 -3.47427e-01 -4.29020e-01 1.08259e+00 +H 2.07156e-01 3.26776e-01 -2.92854e-01 1.10610e+00 -2.03562e+00 1.08535e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 5.86890e-01 -5.52356e-01 1.13460e-01 2.20099e+00 4.41351e-01 -2.32451e+00 +O 2.86570e+00 -1.30283e+00 -1.92890e-01 -4.67962e-01 1.31467e+00 -4.63897e+00 +H 9.99123e-02 -8.01099e-01 8.55531e-01 -2.01997e+00 9.26894e-02 2.13919e+00 +H 1.57474e+00 -1.08672e+00 1.66540e-01 -1.28755e-02 1.25248e+00 -1.15896e+00 +H 3.50107e+00 -1.83648e+00 2.09320e-01 1.65120e+00 -1.56910e+00 1.47366e+00 +H 3.17540e+00 -1.29814e+00 -1.22164e+00 -1.37172e+00 4.73462e-02 3.52271e+00 +H 5.58613e-01 4.07741e-01 -1.88991e-01 2.03811e-02 -1.57949e+00 9.86920e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 5.49937e-01 -5.46202e-01 1.00218e-01 1.98227e+00 2.15962e+00 4.22170e-01 +O 2.88224e+00 -1.23770e+00 -2.37988e-01 2.01425e+00 -2.28070e+00 4.57506e+00 +H 3.68945e-02 -8.97755e-01 9.02699e-01 8.61989e-01 1.57189e+00 -1.21768e+00 +H 1.57142e+00 -9.52637e-01 8.84964e-02 -7.67990e-01 -3.46198e-01 -4.48015e-01 +H 3.52758e+00 -1.96293e+00 1.91839e-01 -2.32724e+00 2.42813e+00 -3.27830e-02 +H 3.17260e+00 -1.47130e+00 -1.06410e+00 3.11312e-01 -1.00998e-01 -4.36658e+00 +H 8.53118e-01 5.04573e-01 1.93268e-02 -2.07452e+00 -3.43175e+00 1.06781e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 6.17911e-01 -4.85709e-01 1.38567e-01 2.08909e+00 1.33420e+00 -2.15495e+00 +O 2.88099e+00 -1.31781e+00 -2.95790e-01 1.86006e+00 -3.18463e+00 -1.61618e+00 +H -1.17406e-02 -9.05187e-01 6.56638e-01 -1.99482e+00 -1.19149e+00 1.74209e+00 +H 1.57686e+00 -8.74566e-01 -8.17822e-02 6.44896e-01 -6.97614e-01 1.50027e-01 +H 3.27462e+00 -1.97155e+00 4.17920e-01 -1.05404e+00 1.80948e+00 -2.13423e+00 +H 3.16835e+00 -1.74033e+00 -1.26489e+00 -1.12170e+00 1.55149e+00 3.78414e+00 +H 5.44998e-01 4.61198e-01 2.22381e-03 -4.23357e-01 3.78569e-01 2.29112e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 6.35568e-01 -3.67998e-01 1.19267e-01 3.73125e+00 7.74643e+00 -3.13131e+00 +O 2.80913e+00 -1.38698e+00 -2.60699e-01 3.63300e-02 -3.30297e-02 -5.10777e-01 +H 1.77022e-01 -9.88562e-01 5.10182e-01 -4.58637e+00 -4.78692e+00 3.98931e+00 +H 1.55642e+00 -7.33118e-01 -4.27654e-02 1.20455e+00 -3.98613e-01 5.19960e-02 +H 3.50964e+00 -1.90722e+00 1.11014e-01 6.74311e-01 -6.46136e-02 1.51618e+00 +H 2.81721e+00 -1.81186e+00 -1.10698e+00 -4.76410e-01 -4.52920e-04 -1.41699e+00 +H 6.80135e-01 5.90765e-01 5.03688e-01 -5.83627e-01 -2.46293e+00 -4.98477e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 6.77416e-01 -2.44216e-01 1.32464e-01 -6.08161e-01 -2.94084e+00 -1.10592e+00 +O 2.76788e+00 -1.44341e+00 -2.62623e-01 1.09180e+00 1.36793e+00 5.62736e+00 +H -1.58426e-01 -7.56670e-01 3.41269e-01 1.33382e+00 8.95735e-01 -2.30819e-01 +H 1.73712e+00 -8.97670e-01 -2.77728e-02 -4.29116e-01 -5.92577e-02 -1.64202e-01 +H 3.25043e+00 -1.92601e+00 5.16333e-01 -1.35868e+00 1.77489e+00 -1.24903e+00 +H 2.91850e+00 -2.06650e+00 -8.90433e-01 -2.27161e-02 -2.72426e+00 -4.11773e+00 +H 7.36273e-01 5.16006e-01 6.66476e-01 -6.94981e-03 1.68594e+00 1.24026e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 7.47303e-01 -2.52871e-01 1.05579e-01 5.21187e-01 1.42670e+00 4.91333e-01 +O 2.73766e+00 -1.56942e+00 -2.84218e-01 -1.08408e+00 -1.20428e-01 -5.41225e-01 +H -1.14740e-01 -5.58862e-01 4.36672e-01 3.06203e-01 2.02233e-01 1.35879e-02 +H 1.67899e+00 -1.01325e+00 -1.05983e-01 3.15220e-01 3.38354e-01 2.39872e-01 +H 3.07057e+00 -1.89847e+00 5.48248e-01 4.92483e-01 -8.16392e-02 8.51547e-01 +H 2.58773e+00 -2.37859e+00 -8.01120e-01 1.19963e-01 8.92953e-02 -3.42880e-01 +H 9.92838e-01 6.53035e-01 4.92249e-01 -6.70953e-01 -1.85446e+00 -7.12318e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 7.81646e-01 -1.91517e-01 2.32136e-01 3.77527e+00 3.37518e+00 -1.42247e+00 +O 2.69670e+00 -1.54368e+00 -3.27123e-01 -2.94402e-01 -1.16653e+00 -2.02376e+00 +H 3.54267e-02 -5.57408e-01 6.12010e-01 -2.48790e+00 -1.28801e+00 1.60819e+00 +H 1.68185e+00 -7.52395e-01 -1.77833e-02 -1.69124e-01 -9.01448e-01 4.30240e-01 +H 3.43188e+00 -1.94125e+00 1.75228e-01 -4.70987e-01 2.03173e-01 -2.09919e-01 +H 2.51553e+00 -2.10088e+00 -1.16118e+00 6.77354e-01 1.11383e+00 1.91160e+00 +H 1.06440e+00 7.07796e-01 5.80044e-01 -1.03025e+00 -1.33622e+00 -2.93779e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 7.85688e-01 -1.36046e-01 1.72862e-01 -6.81514e-01 -3.18163e+00 -2.18424e+00 +O 2.68533e+00 -1.67225e+00 -3.36036e-01 -3.11379e+00 7.53293e-02 -4.91974e+00 +H -9.94095e-02 -6.60280e-01 7.53098e-02 1.94977e+00 2.02477e+00 1.06192e+00 +H 1.72581e+00 -9.85599e-01 -7.94844e-02 2.15761e-01 3.92710e-01 1.71619e-01 +H 3.17839e+00 -1.98995e+00 3.59184e-01 1.89639e+00 -1.49535e+00 2.62857e+00 +H 2.57461e+00 -2.37483e+00 -1.10520e+00 4.41711e-01 1.95005e+00 2.40848e+00 +H 9.38968e-01 4.38089e-01 9.17118e-01 -7.08445e-01 2.34152e-01 8.33389e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 7.99119e-01 -1.29909e-01 2.10434e-01 1.34687e+00 -2.27580e+00 -2.40231e-01 +O 2.65673e+00 -1.64878e+00 -4.13951e-01 1.06809e+00 5.82872e-01 2.99803e+00 +H 2.13365e-01 -7.05333e-01 7.18449e-01 -8.83273e-01 1.73443e-01 2.44654e-01 +H 1.66453e+00 -9.11959e-01 6.28671e-02 -3.67202e-01 9.53364e-01 -1.19477e+00 +H 3.41816e+00 -1.86333e+00 1.84860e-01 -1.01617e+00 4.49906e-01 -4.05751e-01 +H 2.85894e+00 -2.14340e+00 -1.17777e+00 -3.03521e-01 -8.05314e-01 -1.96259e+00 +H 1.14638e+00 5.13349e-01 8.24385e-01 1.55204e-01 9.21604e-01 5.60754e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 7.79045e-01 -1.19873e-01 2.07448e-01 -2.29813e+00 -2.97640e+00 -1.15358e+00 +O 2.66505e+00 -1.61014e+00 -4.00658e-01 -9.17228e-01 -1.52144e+00 -1.64443e+00 +H -1.80880e-01 -4.44302e-01 3.60557e-01 2.20232e+00 2.23947e-01 -5.31217e-01 +H 1.62593e+00 -8.73464e-01 7.58638e-02 -3.42402e-01 1.45357e-01 -5.23277e-01 +H 3.18687e+00 -1.98488e+00 2.87265e-01 1.03074e+00 -1.07669e-01 1.47389e+00 +H 2.62084e+00 -2.43542e+00 -1.00461e+00 -5.31730e-01 2.11374e+00 8.11635e-01 +H 8.62681e-01 6.16221e-01 7.60019e-01 8.56520e-01 2.12246e+00 1.56704e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 9.05786e-01 -1.96562e-01 2.66414e-01 -1.71932e+00 -3.48251e+00 2.36343e+00 +O 2.63166e+00 -1.65489e+00 -3.90664e-01 -4.32304e-01 1.85383e+00 -9.29788e-01 +H -1.08721e-02 -4.15451e-01 6.41725e-01 1.95032e+00 6.85228e-01 -1.01426e+00 +H 1.78958e+00 -9.09465e-01 -6.44044e-02 -2.01138e-01 -8.01659e-01 2.57801e-01 +H 2.90868e+00 -2.23692e+00 2.94302e-01 4.79430e-01 -1.33461e+00 6.37412e-01 +H 2.42950e+00 -2.04173e+00 -1.24965e+00 2.81470e-01 -6.80230e-01 8.81522e-02 +H 1.01422e+00 6.07484e-01 -1.31330e-01 -3.58578e-01 3.75973e+00 -1.40281e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 8.93132e-01 -1.31835e-01 3.22317e-01 5.66836e-01 4.16877e+00 -1.63912e+00 +O 2.58347e+00 -1.66075e+00 -4.11816e-01 7.23677e-01 -2.06648e+00 -5.94835e-02 +H 1.80943e-02 -1.60408e-01 7.03636e-01 -5.30706e-01 -6.40168e-01 2.47394e-01 +H 1.60388e+00 -8.57983e-01 3.65781e-02 2.64925e-01 -1.09234e+00 -4.84165e-01 +H 2.75263e+00 -2.48262e+00 1.80886e-01 -2.26161e-01 1.86040e+00 -1.78677e+00 +H 2.79982e+00 -1.86889e+00 -1.38084e+00 -4.94556e-01 1.79483e-01 2.12391e+00 +H 9.97917e-01 7.47364e-01 -2.31859e-01 -3.03976e-01 -2.40964e+00 1.59826e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 8.89722e-01 -2.01305e-02 3.46953e-01 -8.03753e-01 1.19933e-01 -8.79386e-01 +O 2.59088e+00 -1.71329e+00 -3.66326e-01 1.64058e-01 -2.19738e-01 6.32911e-01 +H 1.91604e-01 -6.13907e-01 7.12741e-01 5.68414e-01 4.31595e-01 -1.68996e-01 +H 1.80841e+00 -7.49887e-01 -9.23379e-02 -7.57333e-01 -2.01143e-02 7.77173e-01 +H 3.09830e+00 -2.49448e+00 -2.01846e-02 -8.49818e-01 1.17407e+00 5.31179e-01 +H 2.73453e+00 -1.77232e+00 -1.29449e+00 1.16190e-01 1.39405e-01 -1.58615e+00 +H 3.72235e-01 7.23067e-01 -1.31712e-01 1.56222e+00 -1.62516e+00 6.93152e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 9.63615e-01 2.42443e-02 2.81681e-01 -1.06759e-01 1.11012e-01 -2.45191e+00 +O 2.54730e+00 -1.79412e+00 -3.77344e-01 8.56822e-01 -8.31037e-01 -2.21061e+00 +H 1.15577e-01 -3.68474e-01 5.92046e-01 3.67173e-01 3.03470e-01 -1.83547e-01 +H 1.59157e+00 -7.81941e-01 -2.13104e-01 -6.78996e-02 3.25928e-01 9.85981e-01 +H 2.74147e+00 -2.35900e+00 3.79866e-01 3.27332e-02 -1.29507e-02 4.36769e-02 +H 2.99663e+00 -2.23691e+00 -1.19901e+00 -1.37693e+00 1.33327e+00 2.17451e+00 +H 7.42858e-01 7.10197e-01 -4.47825e-01 2.94870e-01 -1.22969e+00 1.64189e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 8.74865e-01 -1.08745e-01 3.30351e-01 -2.97524e-01 -2.71786e+00 1.69472e+00 +O 2.58463e+00 -1.71703e+00 -3.67653e-01 -2.92124e+00 1.33500e+00 -4.89921e-01 +H 6.84354e-02 -3.39189e-01 8.79611e-01 1.39107e+00 2.98567e-01 -9.69723e-01 +H 1.71657e+00 -7.25416e-01 4.54209e-02 -5.54326e-01 -9.76626e-01 4.31424e-02 +H 3.30496e+00 -1.89246e+00 1.58468e-01 2.77106e+00 -6.96970e-01 1.97387e+00 +H 2.77450e+00 -2.01688e+00 -1.24089e+00 1.05778e-01 -2.47244e-01 -1.16745e+00 +H 9.12497e-01 7.10611e-01 -7.41596e-02 -4.94821e-01 3.00522e+00 -1.08454e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 9.10057e-01 -6.77395e-02 1.92444e-01 1.68752e+00 -1.40523e+00 -5.85598e-01 +O 2.52694e+00 -1.84766e+00 -3.44408e-01 -3.50585e-01 6.55198e-01 -7.53489e-01 +H 1.60963e-01 -7.42283e-02 7.37083e-01 -1.73796e+00 -9.25169e-01 1.66636e+00 +H 1.97343e+00 -9.44784e-01 -7.52658e-02 -7.42678e-01 -8.23821e-01 -6.57963e-01 +H 3.35375e+00 -1.77131e+00 1.24713e-01 1.06042e+00 -3.42981e-01 4.16146e-01 +H 2.72483e+00 -2.00998e+00 -1.31156e+00 -4.45892e-01 4.46896e-01 1.10797e+00 +H 8.93014e-01 8.05845e-01 -1.04905e-01 5.29196e-01 2.39510e+00 -1.19347e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 7.84377e-01 -1.22741e-01 3.43087e-01 2.68340e-01 1.53623e+00 4.68804e-01 +O 2.62338e+00 -1.70673e+00 -4.54739e-01 2.54096e+00 3.09424e+00 5.85243e+00 +H 5.64832e-01 -5.56415e-01 1.21907e+00 1.63689e-01 9.23237e-01 -1.02587e+00 +H 1.70179e+00 -5.44451e-01 -3.08142e-02 -6.20581e-01 -3.15133e-01 6.71061e-02 +H 3.62163e+00 -1.55120e+00 -1.66926e-01 -3.03122e+00 -8.72777e-01 -1.64850e+00 +H 2.48310e+00 -2.00617e+00 -1.29194e+00 2.05607e-01 -1.45441e+00 -3.99515e+00 +H 6.64446e-01 9.17225e-01 3.30360e-01 4.73248e-01 -2.91142e+00 2.81166e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 8.58076e-01 -8.66356e-02 2.87496e-01 2.02918e-01 -4.15891e-01 -7.24461e-01 +O 2.48773e+00 -1.72929e+00 -3.64189e-01 4.21020e-01 -1.77200e+00 -2.52492e+00 +H 6.06537e-01 -3.04610e-01 1.17527e+00 -6.32770e-01 1.28641e-01 1.16219e+00 +H 1.61606e+00 -9.20384e-01 -1.43575e-02 6.84577e-01 7.00519e-01 -4.14394e-01 +H 3.44368e+00 -1.73937e+00 -5.58532e-02 -1.63150e+00 -2.22735e-02 -7.59964e-01 +H 2.35069e+00 -2.22360e+00 -1.30189e+00 8.08707e-01 1.67184e+00 3.29465e+00 +H 1.08523e+00 8.57984e-01 2.32153e-01 1.47026e-01 -2.90918e-01 -3.30914e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 8.26496e-01 -1.19220e-01 2.81329e-01 -3.98839e+00 -8.34576e+00 1.16708e+00 +O 2.64507e+00 -1.73747e+00 -4.17478e-01 1.47942e+00 1.04806e+00 3.95182e-01 +H 2.90052e-01 -2.73978e-01 1.15177e+00 7.86986e-01 -8.98561e-03 -2.15735e+00 +H 1.64311e+00 -9.74917e-01 1.82174e-01 -3.38479e-01 1.03516e+00 -1.02176e+00 +H 3.55418e+00 -1.40870e+00 -6.76696e-01 -7.53483e-01 5.70597e-02 1.60466e+00 +H 2.44112e+00 -1.94065e+00 -1.31226e+00 -1.55940e+00 -9.13319e-01 -1.39790e+00 +H 1.27797e+00 5.82613e-01 4.88595e-01 4.37336e+00 7.12784e+00 1.41012e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 9.25628e-01 -7.80053e-02 3.53720e-01 2.23326e+00 3.32350e+00 -3.28079e+00 +O 2.51966e+00 -1.73352e+00 -4.91521e-01 1.67381e+00 -1.34001e-01 -2.43176e+00 +H 3.08346e-01 -2.25260e-01 9.52912e-01 -4.49905e+00 -2.08504e+00 4.81600e+00 +H 1.60467e+00 -8.01530e-01 9.53633e-02 1.24929e+00 -6.77861e-01 -1.27508e+00 +H 3.45773e+00 -1.35067e+00 -6.80291e-01 -2.27040e+00 -9.92989e-01 5.52684e-01 +H 2.29041e+00 -2.25009e+00 -1.35746e+00 4.39054e-01 1.33833e+00 2.28116e+00 +H 7.82719e-01 8.69508e-01 1.23167e-01 1.17395e+00 -7.71954e-01 -6.62150e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 9.67078e-01 -8.97066e-02 5.02543e-01 2.63324e+00 -1.61610e+00 1.85575e-01 +O 2.43656e+00 -1.69061e+00 -5.79824e-01 3.88995e+00 4.57556e+00 -4.64430e-02 +H 4.24697e-01 -5.81347e-01 1.15085e+00 -4.89932e-01 1.21303e+00 -9.31561e-01 +H 1.90023e+00 -8.37904e-01 -1.58726e-01 -1.50897e+00 -7.98098e-01 8.67192e-01 +H 3.42957e+00 -1.49997e+00 -6.00085e-01 -1.76762e+00 -9.22618e-01 -9.77020e-02 +H 2.19372e+00 -2.56279e+00 -6.81283e-01 -1.03527e+00 -3.13704e+00 -2.01473e-01 +H 7.21043e-01 5.85846e-01 -1.12547e-01 -1.72149e+00 6.85215e-01 2.24421e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.09756e+00 -4.94390e-02 5.37883e-01 2.07593e+00 -2.63883e+00 3.37621e+00 +O 2.39654e+00 -1.73622e+00 -6.99213e-01 1.89042e+00 -2.02775e+00 1.84585e+00 +H 5.08208e-01 -5.55521e-01 1.19265e+00 7.19645e-01 1.40085e+00 -1.70848e+00 +H 1.94824e+00 -8.84216e-01 5.48637e-02 -1.44080e+00 -4.94636e-01 -9.41332e-02 +H 3.37321e+00 -1.59471e+00 -5.01215e-01 -1.16001e+00 -4.74757e-01 -8.23908e-01 +H 2.25574e+00 -2.77322e+00 -4.83145e-01 1.34123e-01 3.33994e+00 -5.21647e-01 +H 7.02464e-01 1.86325e-01 -2.58726e-01 -2.21935e+00 8.95185e-01 -2.07382e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.07999e+00 -9.80925e-02 4.79726e-01 3.36518e-01 1.87583e-01 4.67553e+00 +O 2.35006e+00 -1.76760e+00 -6.57179e-01 -3.37117e+00 1.62703e+00 7.29016e-01 +H 9.88287e-01 3.09752e-01 1.45720e+00 4.73177e-01 -1.58288e+00 -3.16808e+00 +H 1.80326e+00 -1.05473e+00 9.23007e-02 -1.47495e-01 2.90594e-01 -7.84663e-01 +H 3.25241e+00 -1.76540e+00 -6.95117e-01 4.12471e+00 2.02802e-01 -4.98052e-02 +H 2.04185e+00 -2.63910e+00 -8.03214e-01 -8.50107e-01 -1.66378e+00 -1.25363e-01 +H 6.85786e-01 5.26622e-01 -9.67785e-02 -5.65555e-01 9.38627e-01 -1.27657e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.10789e+00 -4.33026e-02 5.65635e-01 -7.16156e-01 -1.47802e+00 -3.68014e+00 +O 2.31532e+00 -1.73257e+00 -7.09727e-01 -9.54659e-01 -1.59724e+00 4.54452e-01 +H 1.54366e+00 8.86783e-02 1.35965e+00 1.22223e+00 8.91949e-01 2.64312e+00 +H 1.76720e+00 -7.54311e-01 -2.84317e-01 -6.12704e-01 -1.05355e+00 1.24023e+00 +H 3.24086e+00 -1.60385e+00 -6.31232e-01 1.97684e+00 6.06618e-01 -3.08203e-01 +H 2.24458e+00 -2.68610e+00 -3.42604e-01 -8.25807e-01 2.13291e+00 -5.59192e-01 +H 6.15556e-01 7.12879e-01 2.42821e-01 -8.98259e-02 4.97342e-01 2.09697e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.16160e+00 1.18859e-03 6.08531e-01 -7.00593e-03 3.58624e+00 -9.86520e-01 +O 2.27984e+00 -1.86004e+00 -7.46954e-01 8.93010e-01 2.88045e+00 6.22242e-01 +H 1.74579e+00 5.26113e-01 1.28504e+00 -1.43401e+00 -1.41826e+00 -1.70313e+00 +H 1.75167e+00 -9.85920e-01 -1.05247e-01 1.01732e-01 -3.82640e-01 -2.91427e-01 +H 3.22550e+00 -1.46849e+00 -9.03777e-01 -2.04355e+00 -1.80123e+00 4.26570e-01 +H 2.23406e+00 -2.71765e+00 -2.80281e-01 6.40443e-01 2.24639e-01 -1.65833e-01 +H 6.68819e-01 7.93537e-01 2.96299e-02 1.84942e+00 -3.08919e+00 2.09811e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.30548e+00 -1.90517e-02 5.90134e-01 1.31377e+00 -3.05584e+00 4.47711e-01 +O 2.12850e+00 -1.76819e+00 -7.32518e-01 7.67601e-01 -2.41818e+00 -5.06208e-01 +H 1.68917e+00 3.95001e-01 1.34334e+00 3.83566e-01 9.65490e-01 8.23765e-01 +H 1.86985e+00 -8.55536e-01 -1.25819e-01 3.36448e-01 3.13033e-02 4.20549e-01 +H 3.01739e+00 -1.97359e+00 -1.20832e+00 -2.13416e+00 4.44666e-01 1.39671e+00 +H 1.70094e+00 -2.58409e+00 -2.92021e-01 1.28103e+00 1.47307e+00 -1.16954e+00 +H 7.87148e-01 4.97007e-01 4.76877e-02 -1.94822e+00 2.55963e+00 -1.41294e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.42020e+00 3.22860e-02 5.74425e-01 -8.62252e-01 3.31979e+00 1.44711e+00 +O 1.99261e+00 -1.84619e+00 -6.54729e-01 -2.84852e+00 -1.21275e+00 6.88422e-01 +H 1.77186e+00 2.99381e-01 1.48104e+00 -6.26254e-01 -8.29009e-01 -1.69257e+00 +H 1.41031e+00 -8.10610e-01 2.28289e-02 1.66213e+00 -1.93594e+00 -1.01002e-01 +H 2.85025e+00 -1.86061e+00 -1.04402e+00 8.85161e-01 -6.47998e-01 -5.78368e-01 +H 1.47816e+00 -2.70139e+00 -6.13525e-01 1.54473e+00 1.03942e+00 -5.45910e-01 +H 1.00727e+00 7.36894e-01 3.95462e-02 2.45021e-01 2.66479e-01 7.82261e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.46964e+00 1.24286e-01 5.53499e-01 -2.89927e+00 -3.83662e+00 -1.53288e+00 +O 2.00237e+00 -1.93719e+00 -6.92032e-01 5.85213e+00 5.31469e+00 -2.98088e+00 +H 2.21439e+00 5.54924e-01 8.48950e-01 3.02831e+00 1.58942e+00 9.76340e-01 +H 1.55127e+00 -8.71862e-01 -1.51572e-01 1.57685e+00 -2.77005e-02 7.30196e-01 +H 2.87078e+00 -1.99747e+00 -1.43839e+00 -4.03193e+00 1.63749e-01 3.28084e+00 +H 1.54815e+00 -2.69482e+00 -6.35977e-01 -2.58048e+00 -4.83099e+00 5.04099e-02 +H 9.22752e-01 6.80267e-01 3.35005e-02 -9.45742e-01 1.62750e+00 -5.23955e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.51730e+00 1.51937e-01 6.21807e-01 -3.42457e+00 -1.11275e+00 -5.98802e+00 +O 1.93199e+00 -1.99517e+00 -6.22701e-01 7.69323e-02 1.67252e+00 -5.01687e-01 +H 1.98842e+00 3.20100e-01 1.36632e+00 2.52516e+00 1.11343e+00 3.57898e+00 +H 1.62583e+00 -7.93620e-01 8.27665e-03 6.76575e-01 -2.59509e-01 8.14972e-01 +H 2.36853e+00 -1.74331e+00 -1.46666e+00 1.25309e-01 -3.26599e-01 5.51780e-01 +H 1.11332e+00 -2.38318e+00 -9.34998e-01 -5.70135e-01 -5.61507e-01 7.30702e-02 +H 1.26554e+00 9.02952e-01 1.47234e-02 5.90713e-01 -5.25602e-01 1.47088e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.50809e+00 1.03282e-01 5.79885e-01 3.35031e+00 -1.96158e+00 5.93405e+00 +O 2.01636e+00 -1.98326e+00 -6.53014e-01 -1.19321e+00 4.21562e-01 2.54259e+00 +H 2.00817e+00 5.32874e-01 1.51158e+00 -2.01072e+00 -2.02517e+00 -4.06827e+00 +H 1.86219e+00 -9.05710e-01 3.11646e-02 -3.86962e-01 3.41242e-01 -1.72932e-01 +H 2.46804e+00 -1.92043e+00 -1.44310e+00 2.99396e+00 7.82845e-01 -2.60190e+00 +H 1.23826e+00 -2.34931e+00 -1.05942e+00 -1.71646e+00 -5.43679e-01 6.72414e-01 +H 1.25022e+00 7.94128e-01 5.42128e-02 -1.03687e+00 2.98475e+00 -2.30603e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.54406e+00 1.56656e-01 5.73280e-01 2.58139e+00 -5.44241e-01 3.01676e+00 +O 1.92573e+00 -1.92321e+00 -6.85591e-01 -2.80868e+00 3.15004e+00 2.97351e+00 +H 2.21025e+00 4.59256e-01 1.36006e+00 -2.37999e+00 -1.03057e+00 -2.86923e+00 +H 1.67408e+00 -8.71333e-01 4.89050e-02 4.78393e-01 5.71314e-01 -3.54793e-01 +H 2.70573e+00 -2.15057e+00 -1.06384e+00 3.73440e+00 -1.17054e+00 -1.86997e+00 +H 1.22920e+00 -2.50923e+00 -8.62662e-01 -1.35726e+00 -1.52574e+00 -5.44332e-01 +H 1.07051e+00 8.88441e-01 1.88741e-01 -2.48195e-01 5.49740e-01 -3.51966e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.55628e+00 7.98218e-02 5.89285e-01 -3.86440e+00 -5.24544e+00 -1.99582e+00 +O 1.86388e+00 -1.93428e+00 -6.21570e-01 3.03543e+00 -2.21736e+00 -2.27811e+00 +H 2.22608e+00 1.98392e-01 1.12504e+00 5.60226e+00 8.37582e-01 4.83185e+00 +H 1.68819e+00 -9.05668e-01 -5.36659e-02 -3.40142e-01 -2.94828e-01 -4.52897e-01 +H 3.02802e+00 -2.04953e+00 -1.03020e+00 -5.74936e+00 -1.89783e-02 1.56346e+00 +H 1.13036e+00 -2.65531e+00 -9.16394e-01 2.93077e+00 2.34831e+00 7.50157e-01 +H 1.34210e+00 8.74711e-01 2.59447e-01 -1.61455e+00 4.59080e+00 -2.41859e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.59897e+00 4.91057e-02 5.20223e-01 1.13702e+00 4.31631e+00 4.56739e+00 +O 1.87684e+00 -1.91609e+00 -6.02658e-01 6.08088e+00 2.65007e-01 6.87748e-01 +H 1.97912e+00 2.61988e-01 1.50718e+00 -1.31938e+00 -1.60952e+00 -3.29618e+00 +H 1.62545e+00 -1.03041e+00 -1.25795e-01 9.98741e-01 8.83326e-01 3.79235e-01 +H 2.83841e+00 -2.14056e+00 -9.41347e-01 -3.12051e+00 5.63972e-01 7.02500e-01 +H 1.14920e+00 -2.30792e+00 -9.33012e-01 -3.54113e+00 -2.99773e+00 -2.52730e+00 +H 1.51923e+00 1.00177e+00 2.44967e-01 -2.35674e-01 -1.42142e+00 -5.13543e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.63677e+00 1.56294e-01 5.82089e-01 -1.21864e-01 2.64365e+00 -7.35769e-01 +O 1.81106e+00 -1.95311e+00 -7.05390e-01 2.13522e-01 1.41117e+00 2.12796e+00 +H 1.93207e+00 6.88779e-01 1.36778e+00 -1.77728e-01 -1.26928e+00 -6.04810e-01 +H 1.84513e+00 -1.14571e+00 6.51774e-02 6.33875e-01 2.25300e-01 -1.27974e+00 +H 2.46780e+00 -2.22144e+00 -1.36064e+00 -1.59318e-01 -1.67576e-03 8.42476e-03 +H 9.17481e-01 -2.27159e+00 -7.27221e-01 -7.00438e-01 -9.36162e-01 -7.78418e-01 +H 1.46496e+00 9.16756e-01 -8.69373e-02 3.11947e-01 -2.07298e+00 1.26232e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.60721e+00 1.65220e-01 5.87464e-01 3.00662e-01 -9.72551e-01 8.98963e-01 +O 1.76384e+00 -2.03697e+00 -6.89578e-01 -6.63271e-01 1.83593e+00 1.11148e+00 +H 1.71268e+00 1.82577e-02 1.59097e+00 -7.65874e-02 1.05639e+00 -2.23366e+00 +H 1.73215e+00 -9.92944e-01 -8.07189e-02 -3.03634e-01 -1.88271e-01 -4.12794e-01 +H 2.61663e+00 -2.03093e+00 -1.13259e+00 3.47665e-01 -3.50681e-01 -5.66556e-01 +H 1.03015e+00 -2.07214e+00 -1.34284e+00 5.28768e-01 -4.47053e-02 2.22098e-01 +H 1.82558e+00 1.07405e+00 2.38569e-01 -1.33640e-01 -1.33620e+00 9.80395e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.75320e+00 9.80644e-02 5.53086e-01 -2.54189e+00 -3.14159e+00 -3.10245e+00 +O 1.78233e+00 -1.93437e+00 -6.43091e-01 -1.81170e+00 -1.02056e+00 -8.60087e-01 +H 1.81967e+00 -3.42738e-01 1.35433e+00 5.97446e-01 -6.53592e-01 2.84177e+00 +H 1.67917e+00 -7.14165e-01 -2.62346e-01 3.70113e-02 -2.33881e-01 8.64421e-01 +H 2.29730e+00 -1.94664e+00 -1.45048e+00 7.23033e-01 -1.18671e-01 -5.29730e-01 +H 9.92637e-01 -2.52161e+00 -9.02238e-01 1.21922e+00 1.35059e+00 8.25130e-01 +H 2.09913e+00 9.17919e-01 4.28199e-01 1.77678e+00 3.81773e+00 -3.89835e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.76016e+00 6.10128e-02 6.33769e-01 7.37637e-01 3.35826e+00 1.71660e+00 +O 1.70637e+00 -1.81662e+00 -6.97897e-01 -9.71482e-01 -4.04761e+00 -4.79358e+00 +H 1.73313e+00 -3.02634e-02 1.61112e+00 -1.30114e-01 -7.06620e-01 -5.62914e-01 +H 1.86636e+00 -7.09881e-01 -4.05534e-02 -3.43850e-01 -1.69916e+00 -3.81803e-01 +H 2.09482e+00 -2.09442e+00 -1.76700e+00 -1.83149e+00 1.26031e+00 4.84265e+00 +H 8.32417e-01 -2.41241e+00 -5.49231e-01 2.96380e+00 2.06424e+00 -6.56127e-01 +H 2.41328e+00 7.78430e-01 4.80376e-01 -4.24604e-01 -2.29452e-01 -1.64873e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.84445e+00 2.22447e-02 8.09904e-01 -8.54122e-01 -1.01647e+00 -2.25282e+00 +O 1.68405e+00 -1.82995e+00 -8.44219e-01 -1.37120e+00 -3.56384e+00 -3.06999e+00 +H 1.53041e+00 -1.53811e-01 1.70610e+00 3.66520e-01 -2.57155e-01 1.42760e-01 +H 1.89926e+00 -7.25764e-01 1.41764e-02 -1.33267e+00 -4.97082e-01 1.05970e+00 +H 2.18196e+00 -2.20419e+00 -1.66191e+00 -3.90769e-01 1.50824e+00 2.00805e+00 +H 8.55592e-01 -2.47303e+00 -9.82476e-01 2.05044e+00 2.41487e+00 1.19243e+00 +H 2.66154e+00 4.62166e-01 6.84700e-01 1.53180e+00 1.41139e+00 9.19893e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.84518e+00 6.79015e-02 7.54494e-01 -2.14116e+00 -1.52682e+00 1.60295e+00 +O 1.59584e+00 -1.83819e+00 -9.27098e-01 -1.02572e+00 -3.14207e+00 -5.73297e+00 +H 1.33889e+00 -1.80876e-01 1.63427e+00 2.02197e+00 1.17472e+00 -2.31709e+00 +H 1.61941e+00 -1.10389e+00 -2.69358e-01 8.00320e-02 1.92328e+00 1.07539e+00 +H 1.96326e+00 -1.66603e+00 -1.92764e+00 -8.03388e-01 3.87727e-02 3.57352e+00 +H 7.15567e-01 -2.36193e+00 -1.13634e+00 1.98546e+00 1.60801e+00 1.26731e+00 +H 2.69735e+00 4.86800e-01 9.23806e-01 -1.17188e-01 -7.59393e-02 5.30864e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.95708e+00 -6.26839e-02 7.98642e-01 -3.30729e-01 4.65886e-01 2.43052e+00 +O 1.55980e+00 -1.79648e+00 -8.95377e-01 -1.71181e+00 2.12230e+00 -2.08294e+00 +H 1.27525e+00 1.03391e-01 1.52421e+00 1.06368e+00 -2.17234e-01 -1.43459e+00 +H 1.65120e+00 -1.06351e+00 -1.09120e-01 6.19592e-01 -2.28350e-01 4.61177e-01 +H 1.78035e+00 -1.18866e+00 -1.70731e+00 -2.55095e-01 -1.67999e+00 1.47588e+00 +H 5.58097e-01 -1.92839e+00 -1.00544e+00 1.60969e+00 -2.06411e-01 1.46951e-01 +H 2.81550e+00 5.50403e-03 1.30334e+00 -9.95294e-01 -2.56135e-01 -9.97151e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.89668e+00 -2.04067e-01 8.63775e-01 1.17632e+00 1.43553e+00 2.54350e+00 +O 1.49520e+00 -1.59950e+00 -9.29580e-01 3.13698e+00 1.12444e+00 1.65419e+00 +H 1.25468e+00 3.13173e-01 1.42566e+00 1.05492e+00 -7.71124e-01 -6.60491e-01 +H 1.57277e+00 -8.31121e-01 3.60108e-02 3.99648e-01 -3.35224e-01 -4.12455e-01 +H 1.98043e+00 -1.46771e+00 -1.72379e+00 8.32194e-01 3.60459e-01 -1.15693e+00 +H 7.04941e-01 -1.95402e+00 -1.13875e+00 -4.41992e+00 -2.07678e+00 -1.13353e+00 +H 2.81029e+00 -3.40018e-01 1.29893e+00 -2.18015e+00 2.62523e-01 -8.34416e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.00797e+00 -2.82146e-01 8.49940e-01 2.16820e-01 -1.30954e+00 -9.80540e-01 +O 1.50165e+00 -1.56510e+00 -1.01639e+00 -2.09477e+00 -1.58608e+00 -6.22018e-01 +H 1.41645e+00 3.54133e-01 1.23562e+00 -8.82270e-01 5.19838e-01 5.33944e-01 +H 1.62102e+00 -1.14008e+00 2.66140e-01 -4.62467e-02 1.81910e+00 -1.49228e+00 +H 2.00585e+00 -1.25351e+00 -1.78337e+00 -1.13335e-01 -1.72518e-02 2.62514e-01 +H 6.40289e-01 -1.97478e+00 -1.33893e+00 1.71438e+00 6.87766e-01 4.09146e-01 +H 2.48870e+00 -7.61406e-01 1.49881e+00 1.20546e+00 -1.13710e-01 1.88918e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.88206e+00 -3.66338e-01 9.73836e-01 3.79964e-01 -7.50321e-01 5.89306e-01 +O 1.50758e+00 -1.41162e+00 -1.09034e+00 4.36022e-01 -1.90602e+00 -3.09870e+00 +H 1.52399e+00 4.14385e-01 1.42741e+00 2.03744e-02 -3.94747e-01 -5.41300e-02 +H 1.60651e+00 -9.32117e-01 -1.54975e-01 1.62542e-01 6.37555e-01 8.24822e-01 +H 2.30802e+00 -1.64960e+00 -1.66145e+00 -1.21725e+00 6.77920e-01 1.27449e+00 +H 8.19807e-01 -2.10075e+00 -1.25314e+00 4.27706e-01 7.03037e-01 4.26516e-01 +H 2.09454e+00 -1.09477e+00 1.59726e+00 -2.09425e-01 1.03264e+00 3.77941e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.00879e+00 -5.10113e-01 1.09946e+00 1.54611e+00 -2.08680e+00 -2.18195e+00 +O 1.58087e+00 -1.31800e+00 -1.21992e+00 -6.52907e+00 9.72474e-01 4.67295e+00 +H 1.42369e+00 1.44563e-01 1.38405e+00 -1.77188e+00 2.47677e+00 4.82169e-01 +H 1.80580e+00 -9.11356e-01 7.36439e-02 -1.42071e-01 7.73947e-01 -3.00298e-01 +H 2.30065e+00 -1.44661e+00 -1.67651e+00 6.19494e+00 -1.26429e+00 -4.26241e+00 +H 8.74805e-01 -1.93950e+00 -1.49445e+00 6.24127e-01 4.48490e-01 1.60537e-01 +H 1.76735e+00 -1.27139e+00 1.60356e+00 7.77735e-02 -1.32085e+00 1.42896e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.83779e+00 -5.52005e-01 1.11941e+00 -1.11302e+00 -1.40917e+00 2.10786e+00 +O 1.59992e+00 -1.20886e+00 -1.28313e+00 2.86608e+00 3.00279e-01 1.74793e+00 +H 1.28057e+00 2.63891e-01 1.25819e+00 6.72701e-01 -9.82107e-01 -3.86543e-01 +H 1.69905e+00 -1.13448e+00 -1.92811e-02 1.71077e-01 1.19127e+00 -4.32200e-01 +H 2.38954e+00 -1.63830e+00 -1.74368e+00 -1.58073e+00 5.18068e-01 7.01547e-01 +H 7.92188e-01 -1.64778e+00 -1.45577e+00 -1.41877e+00 -1.14348e+00 -9.36272e-01 +H 1.72177e+00 -1.10672e+00 2.01068e+00 4.02636e-01 1.52521e+00 -2.80239e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.90006e+00 -6.72525e-01 1.12870e+00 1.62767e+00 -4.11548e+00 -7.42314e-02 +O 1.61703e+00 -1.12799e+00 -1.20273e+00 -5.35414e+00 1.51035e-01 3.94904e+00 +H 1.67790e+00 1.33651e-01 1.43860e+00 -1.22603e+00 4.16176e+00 2.37768e+00 +H 1.86610e+00 -7.69010e-01 1.38439e-01 -2.50633e-01 -8.39639e-01 -1.82272e+00 +H 2.19056e+00 -1.20790e+00 -1.86489e+00 3.63293e+00 -5.62472e-01 -4.49522e+00 +H 6.97161e-01 -1.40219e+00 -1.48763e+00 1.74864e+00 4.65207e-01 2.48318e-01 +H 1.97541e+00 -1.45895e+00 1.70709e+00 -1.78276e-01 7.39552e-01 -1.82844e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.86902e+00 -7.47072e-01 1.07652e+00 -1.62668e+00 1.40186e+00 1.25591e+00 +O 1.62987e+00 -1.07370e+00 -1.14855e+00 1.01937e+00 7.00307e-01 -4.02232e+00 +H 1.35898e+00 1.10744e-02 1.44816e+00 7.32108e-01 -1.67124e-01 3.69644e-01 +H 1.48057e+00 -7.29159e-01 1.30317e-02 1.17414e+00 -9.62717e-01 -7.24707e-02 +H 2.32101e+00 -6.81633e-01 -1.80590e+00 -1.19849e+00 -6.71502e-01 2.12546e+00 +H 9.16736e-01 -1.27964e+00 -1.77741e+00 -3.38086e-01 -1.23204e-01 5.64979e-01 +H 1.53390e+00 -1.50314e+00 1.59815e+00 2.37617e-01 -1.77535e-01 -2.21219e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.85315e+00 -7.26483e-01 1.15583e+00 -1.70961e-01 9.66459e-01 4.18686e-01 +O 1.64697e+00 -1.08886e+00 -1.24393e+00 3.05681e+00 1.80608e-01 2.47511e+00 +H 1.55342e+00 1.29055e-01 1.63180e+00 6.41929e-01 -2.14369e+00 -1.17551e+00 +H 1.89170e+00 -9.35803e-01 -7.05483e-02 -1.03095e+00 5.54160e-01 2.85547e-01 +H 2.05692e+00 -6.00076e-01 -1.92401e+00 1.53716e+00 1.22713e+00 -1.03659e+00 +H 8.59809e-01 -1.33032e+00 -1.61047e+00 -3.99286e+00 -1.45790e+00 -8.82419e-01 +H 1.80884e+00 -1.51694e+00 1.72940e+00 -4.10696e-02 6.73212e-01 -8.47708e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.86108e+00 -8.35820e-01 1.18228e+00 -5.17936e-01 9.71601e-01 1.27258e+00 +O 1.60970e+00 -9.77512e-01 -1.21548e+00 -1.25945e+00 -2.89780e+00 2.05605e+00 +H 1.47562e+00 -1.07033e-01 1.80454e+00 8.89321e-01 -1.96860e+00 -1.77999e+00 +H 1.72531e+00 -1.05718e+00 -2.32255e-02 -3.37625e-01 1.18313e+00 -3.24227e-01 +H 2.01161e+00 -2.66435e-01 -1.63893e+00 1.02828e+00 2.16466e+00 -1.36253e+00 +H 7.46675e-01 -1.22427e+00 -1.58859e+00 3.10981e-01 2.70829e-01 -6.88797e-02 +H 2.22096e+00 -1.57581e+00 1.69421e+00 -1.13577e-01 2.76117e-01 2.07075e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.72087e+00 -9.77152e-01 1.17551e+00 -5.61576e-01 6.03731e-01 -1.84385e+00 +O 1.69207e+00 -9.53918e-01 -1.28695e+00 -2.14688e+00 4.26122e-01 -1.35150e+00 +H 1.64457e+00 -1.23833e-01 1.61699e+00 2.38020e-01 -1.03248e-03 5.84983e-01 +H 1.79963e+00 -8.25273e-01 1.02652e-02 -6.21366e-01 -8.49666e-01 1.32223e-01 +H 2.19763e+00 -2.59787e-01 -1.78288e+00 -7.53606e-01 -8.06757e-01 2.52342e-01 +H 7.44705e-01 -1.11052e+00 -1.77431e+00 3.35652e+00 7.17152e-01 1.80468e+00 +H 2.36245e+00 -1.57391e+00 1.56289e+00 4.88901e-01 -8.95016e-02 4.21071e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.79587e+00 -9.91075e-01 1.19737e+00 1.37513e+00 1.33425e+00 -1.10632e+00 +O 1.70630e+00 -9.25840e-01 -1.32724e+00 4.23727e-01 -6.63339e-01 2.08670e+00 +H 1.54489e+00 -9.82224e-02 1.61782e+00 7.53765e-01 -1.67276e+00 -5.43991e-01 +H 1.82309e+00 -8.64182e-01 6.45716e-02 -1.03281e+00 -4.59209e-01 5.02285e-01 +H 2.17962e+00 -2.31167e-01 -1.74453e+00 4.90026e-01 9.73049e-01 -1.08207e+00 +H 9.38032e-01 -1.18125e+00 -1.82925e+00 -5.14903e-01 -4.17300e-02 -3.26383e-01 +H 2.76487e+00 -1.22482e+00 1.36512e+00 -1.49496e+00 5.29758e-01 4.69703e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.67841e+00 -1.05794e+00 1.17937e+00 -7.53564e-01 5.63478e-01 3.17095e-01 +O 1.71425e+00 -8.77151e-01 -1.34866e+00 -2.46610e+00 -2.12874e+00 5.91650e-01 +H 1.39939e+00 -2.60785e-01 1.66089e+00 -8.84604e-01 1.73609e-01 -4.56780e-01 +H 1.51599e+00 -1.04321e+00 8.01246e-02 1.17327e+00 3.62685e-01 6.73673e-02 +H 2.09770e+00 -7.04319e-02 -1.58903e+00 1.25250e+00 2.13626e+00 -5.51891e-01 +H 9.31638e-01 -9.52385e-01 -1.95783e+00 8.89273e-01 -2.02522e-01 8.30375e-01 +H 2.52886e+00 -1.18865e+00 1.61806e+00 7.89258e-01 -9.04818e-01 -7.97704e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.70713e+00 -1.00553e+00 1.18812e+00 1.60377e+00 -1.78410e+00 -2.05777e+00 +O 1.84525e+00 -7.79093e-01 -1.25837e+00 7.91462e-03 2.57538e-01 1.24021e-01 +H 1.08949e+00 -5.22300e-01 1.65326e+00 -2.67418e+00 1.83083e+00 1.32053e+00 +H 1.73998e+00 -9.70338e-01 -2.86804e-02 4.93379e-01 9.87677e-01 1.58042e-02 +H 2.07443e+00 6.71757e-02 -1.73529e+00 -3.87158e-01 -1.10958e+00 9.40764e-01 +H 1.18714e+00 -1.27268e+00 -1.76866e+00 8.56252e-02 1.19403e-01 -1.84708e-01 +H 2.46267e+00 -1.06190e+00 1.77238e+00 8.70653e-01 -3.01751e-01 -1.58559e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.67560e+00 -1.11201e+00 1.08786e+00 3.13144e+00 -1.40173e+00 3.67547e+00 +O 1.82207e+00 -7.80892e-01 -1.18776e+00 -1.78831e+00 -1.61168e-01 -2.81522e+00 +H 9.82037e-01 -1.56754e+00 1.57213e+00 -9.39271e-01 -1.80945e-02 -4.06975e-01 +H 1.83633e+00 -9.60367e-01 -1.10108e-01 -1.48078e-01 2.69838e-01 4.05193e-01 +H 2.17277e+00 -2.11046e-02 -1.69265e+00 1.96064e-01 -1.50436e-01 6.89642e-01 +H 9.02049e-01 -9.47818e-01 -1.56441e+00 1.51538e+00 1.32042e-01 5.98473e-01 +H 2.48787e+00 -1.44719e+00 1.67568e+00 -1.96713e+00 1.32958e+00 -2.14650e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.69669e+00 -1.05959e+00 1.14432e+00 -8.32599e-01 -9.66638e-03 -2.27810e-01 +O 1.79610e+00 -6.54563e-01 -1.23672e+00 2.28956e+00 -6.97262e-01 2.18240e+00 +H 8.51599e-01 -1.47593e+00 1.40290e+00 5.86084e-01 1.89475e-01 1.16941e-01 +H 1.78545e+00 -8.18683e-01 -1.32508e-01 -1.47568e-01 -7.70929e-01 1.68024e-01 +H 1.72013e+00 2.48405e-01 -1.37672e+00 1.59520e-01 3.33819e+00 -4.74097e-01 +H 1.19467e+00 -1.01975e+00 -1.82414e+00 -2.12388e+00 -2.00868e+00 -1.61999e+00 +H 2.36121e+00 -1.20773e+00 1.82892e+00 6.89979e-02 -4.10714e-02 -1.45538e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.71137e+00 -1.19924e+00 1.21040e+00 -1.21037e-01 1.84696e+00 -2.00295e+00 +O 1.80025e+00 -6.68325e-01 -1.30492e+00 -2.06451e-01 3.95480e+00 -1.20329e+00 +H 1.37390e+00 -2.04678e+00 1.39617e+00 -6.13332e-01 -1.84759e+00 7.59719e-01 +H 1.78813e+00 -1.04032e+00 -3.77993e-01 -7.35491e-01 -2.32099e-01 1.55148e+00 +H 1.42853e+00 2.92056e-01 -1.40370e+00 1.02970e+00 -1.99432e+00 8.64762e-01 +H 1.41470e+00 -1.12081e+00 -2.04027e+00 -4.49009e-01 -1.50940e+00 -7.45780e-01 +H 2.65022e+00 -1.22630e+00 1.31960e+00 1.09558e+00 -2.18320e-01 7.76035e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.75539e+00 -1.18487e+00 1.19280e+00 -3.34930e+00 -4.25254e-01 -2.27486e+00 +O 1.73037e+00 -5.84642e-01 -1.27860e+00 -1.72093e+00 -1.24735e+00 1.04330e-01 +H 1.42540e+00 -2.05849e+00 1.47629e+00 4.82094e-01 5.58768e-01 3.82545e-02 +H 1.50296e+00 -7.95382e-01 -1.20095e-01 1.11863e+00 -1.44241e-01 -5.09237e-01 +H 1.42472e+00 2.67219e-01 -1.63011e+00 1.90315e-01 5.19709e-01 4.51445e-01 +H 1.22093e+00 -1.21285e+00 -1.88420e+00 9.52599e-01 4.50705e-01 1.10890e+00 +H 2.58323e+00 -9.79699e-01 1.54247e+00 2.32667e+00 2.87675e-01 1.08122e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.92316e+00 -1.23240e+00 1.05480e+00 2.86429e+00 1.38265e+00 2.60311e+00 +O 1.58736e+00 -5.15792e-01 -1.22183e+00 1.96692e-01 7.28527e-01 -2.45736e+00 +H 1.22637e+00 -1.60936e+00 1.58034e+00 -7.45401e-01 -3.98734e-01 2.80178e-01 +H 1.75622e+00 -6.77549e-01 -2.92773e-01 4.96714e-01 -9.78634e-01 2.96572e+00 +H 8.94350e-01 1.36668e-01 -1.37469e+00 -2.63333e-01 -1.79478e-01 -7.66100e-01 +H 1.80375e+00 -1.23902e+00 -1.84107e+00 -5.37340e-01 4.46355e-01 -4.75238e-02 +H 2.59547e+00 -8.91665e-01 1.79624e+00 -2.01161e+00 -1.00071e+00 -2.57802e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.96379e+00 -1.36909e+00 1.07138e+00 -4.07909e+00 -3.08296e+00 -1.68944e+00 +O 1.57989e+00 -4.94191e-01 -1.19340e+00 -2.14863e+00 1.90173e+00 -4.00768e-01 +H 1.24835e+00 -1.86125e+00 1.62980e+00 2.19922e+00 1.60496e+00 -1.11372e+00 +H 1.66470e+00 -8.80640e-01 -1.93401e-01 4.15187e-01 -9.75083e-01 3.18252e-01 +H 7.20465e-01 3.01478e-02 -1.26265e+00 1.37819e+00 -5.22760e-01 2.23630e-01 +H 1.59574e+00 -1.00700e+00 -2.01551e+00 4.53423e-01 -7.10732e-01 2.81753e-01 +H 2.51673e+00 -8.19886e-01 1.54126e+00 1.78169e+00 1.78488e+00 2.38034e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.98626e+00 -1.44507e+00 9.92884e-01 1.59574e+00 2.41400e+00 -2.53531e+00 +O 1.48285e+00 -4.05815e-01 -1.12866e+00 -4.65138e-01 1.28852e+00 -3.23423e+00 +H 1.55467e+00 -2.00668e+00 1.56293e+00 -1.59938e+00 -2.06875e+00 2.21061e+00 +H 1.57868e+00 -9.49296e-01 -2.92027e-01 -2.03417e-01 -1.07387e+00 1.86699e+00 +H 6.46705e-01 3.16579e-03 -1.40324e+00 -7.36138e-01 7.78527e-01 1.52720e+00 +H 1.53480e+00 -8.91059e-01 -1.96526e+00 1.38476e+00 -1.08231e+00 -1.06209e-01 +H 2.35804e+00 -7.02098e-01 1.48490e+00 2.36506e-02 -2.56065e-01 2.70977e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.08816e+00 -1.49482e+00 1.01094e+00 -1.27050e-01 2.55051e+00 -1.89954e+00 +O 1.40458e+00 -3.95945e-01 -1.05002e+00 -4.01149e-01 1.54266e+00 -1.49323e+00 +H 1.92989e+00 -2.33910e+00 1.31918e+00 -5.96090e-01 -2.89316e+00 1.06010e+00 +H 1.58826e+00 -8.51702e-01 -1.66295e-01 -2.32266e-01 -3.91860e-01 1.80209e+00 +H 6.62123e-01 1.42049e-01 -1.39375e+00 -6.44488e-02 -8.55104e-02 1.18276e+00 +H 1.64409e+00 -9.59523e-01 -1.76151e+00 7.96527e-01 -1.18142e+00 -1.32282e+00 +H 2.66517e+00 -1.05177e+00 1.61422e+00 6.24475e-01 4.58921e-01 6.70638e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.14098e+00 -1.38816e+00 9.03508e-01 1.08468e+00 1.22118e+00 2.33476e-01 +O 1.34463e+00 -2.91023e-01 -1.00322e+00 -4.10489e-01 -1.47476e-01 -2.45180e+00 +H 1.84845e+00 -2.27740e+00 1.04947e+00 3.96068e-01 -9.10550e-01 7.24497e-01 +H 1.75602e+00 -8.63694e-01 -2.51722e-01 1.54432e-01 -1.17509e-01 1.64796e+00 +H 3.47697e-01 -4.10767e-01 -1.03116e+00 1.44306e+00 9.12989e-02 -4.56113e-01 +H 1.84299e+00 -6.29584e-01 -1.81481e+00 -1.49530e+00 8.05316e-01 6.76223e-01 +H 2.98203e+00 -1.11371e+00 1.35303e+00 -1.17240e+00 -9.42306e-01 -3.74165e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.17915e+00 -1.43919e+00 8.69462e-01 3.81972e+00 2.29102e+00 2.71720e+00 +O 1.20323e+00 -3.03775e-01 -9.96167e-01 5.37124e+00 -1.01559e+00 -4.50276e+00 +H 2.11111e+00 -2.39258e+00 9.21870e-01 2.97414e-01 -4.39874e-01 2.82608e-01 +H 1.86569e+00 -7.55230e-01 -3.81640e-01 -4.34418e-01 -6.27264e-01 2.17840e+00 +H 3.52376e-01 -6.38443e-02 -8.76935e-01 -4.69678e+00 1.05920e+00 1.34267e+00 +H 1.40467e+00 -5.65755e-01 -1.93973e+00 -5.90745e-01 6.10972e-01 1.06025e+00 +H 3.02945e+00 -1.08609e+00 1.55971e+00 -3.76636e+00 -1.87849e+00 -3.07844e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.36841e+00 -1.50401e+00 8.86787e-01 -4.03304e+00 -4.04719e+00 -9.24967e-01 +O 1.15866e+00 -2.57696e-01 -8.82746e-01 -2.50920e+00 -1.23400e+00 -7.70053e-01 +H 2.24500e+00 -2.26795e+00 1.56791e+00 2.88084e-01 1.99811e+00 -1.99363e+00 +H 1.80929e+00 -1.16649e+00 -1.55310e-01 -4.78354e-01 5.33433e-01 1.03568e+00 +H 1.40646e-01 -3.87656e-01 -9.98222e-01 1.97417e+00 1.24350e-01 1.45710e+00 +H 1.28094e+00 -2.21653e-01 -1.84522e+00 1.33682e+00 4.80159e-02 -1.45817e-01 +H 3.03855e+00 -9.38010e-01 1.07643e+00 3.42149e+00 2.57729e+00 1.34164e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.33166e+00 -1.50806e+00 7.82798e-01 2.46300e+00 -1.16690e+00 -6.05581e-01 +O 1.03114e+00 -2.29005e-01 -9.71731e-01 -1.74201e+00 1.98019e-01 -4.91508e+00 +H 2.42481e+00 -2.49572e+00 5.97580e-01 -9.02876e-01 1.30463e+00 2.31407e-01 +H 1.69426e+00 -9.96905e-01 7.04561e-02 6.20306e-01 -2.37510e-01 -2.70571e-01 +H 2.89815e-02 -1.79148e-01 -1.15587e+00 1.75871e+00 -1.74727e-01 1.41075e+00 +H 1.24847e+00 -2.12522e-01 -2.04729e+00 1.67842e-01 -2.15087e-01 4.07002e+00 +H 3.33411e+00 -1.25761e+00 7.35856e-01 -2.36500e+00 2.91540e-01 7.90452e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.41815e+00 -1.45469e+00 7.50773e-01 -3.76224e-01 6.81159e-01 8.22712e-01 +O 1.03714e+00 -3.58409e-01 -7.61477e-01 2.44935e+00 -7.52682e-01 -3.52617e+00 +H 2.65577e+00 -2.30319e+00 4.56013e-01 2.07633e-01 -2.13419e+00 -9.26268e-01 +H 1.75587e+00 -8.46706e-01 5.91193e-02 4.71135e-02 1.07922e-01 2.35654e-01 +H 2.14049e-01 3.56358e-02 -8.38940e-01 -3.00242e+00 1.31523e+00 1.02959e+00 +H 1.26945e+00 -4.13549e-01 -1.74521e+00 3.22061e-01 -2.04604e-01 1.89423e+00 +H 3.12064e+00 -1.19335e+00 1.33876e+00 3.52510e-01 9.87120e-01 4.70146e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.46244e+00 -1.49260e+00 5.49991e-01 -3.44132e-01 -5.18663e+00 -8.25430e-01 +O 1.00334e+00 -2.69058e-01 -7.37878e-01 -3.17440e+00 1.50274e+00 2.11026e+00 +H 2.47914e+00 -2.53256e+00 3.99877e-01 -3.25498e-01 3.05204e+00 2.41733e-01 +H 1.66924e+00 -8.98744e-01 -7.76851e-02 4.90220e-01 5.88997e-01 -4.23144e-01 +H 2.13618e-01 1.90999e-01 -2.35195e-01 2.16477e+00 -1.16604e+00 -1.80539e+00 +H 1.05794e+00 -4.83893e-02 -1.66624e+00 5.39468e-02 1.17636e-01 -4.27311e-01 +H 3.15814e+00 -1.36966e+00 1.16363e+00 1.13502e+00 1.09135e+00 1.12938e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.55245e+00 -1.60123e+00 5.45141e-01 8.75605e-01 -1.48934e-02 7.91331e-01 +O 8.48221e-01 -2.78817e-01 -6.37564e-01 7.79120e-01 1.28741e+00 1.27535e+00 +H 2.88748e+00 -2.53296e+00 4.41144e-01 -5.70596e-01 1.30354e+00 1.95250e-02 +H 1.73775e+00 -9.90493e-01 -8.80530e-02 -3.66307e-01 1.21815e-01 -1.14358e-01 +H 6.56905e-01 5.32431e-01 -2.44625e-02 4.00619e-01 -1.84095e+00 -1.88342e+00 +H 1.16385e+00 2.75288e-02 -1.52530e+00 -4.65814e-01 4.37458e-02 9.43143e-01 +H 3.06853e+00 -1.10046e+00 1.23721e+00 -6.52600e-01 -9.00655e-01 -1.03155e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.65747e+00 -1.62640e+00 4.33959e-01 -5.38183e+00 -1.96464e+00 -3.15404e+00 +O 8.06486e-01 -2.23957e-01 -5.89284e-01 6.03017e-01 -5.67014e+00 6.23623e+00 +H 2.77524e+00 -2.55420e+00 5.79436e-01 -2.46907e-01 -1.04017e+00 -1.11202e-01 +H 1.61252e+00 -8.38818e-01 -4.00679e-01 -6.65272e-02 -1.18744e-01 9.93227e-01 +H 4.55274e-01 2.20861e-01 1.64817e-01 -5.04357e-01 1.04921e+00 8.00007e-01 +H 8.84410e-01 1.38020e-01 -1.35672e+00 1.96677e-01 4.50405e+00 -7.67415e+00 +H 3.34505e+00 -1.25777e+00 8.16481e-01 5.40004e+00 3.24031e+00 2.91005e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.65977e+00 -1.57491e+00 3.21303e-01 1.84665e+00 9.05365e-01 6.75888e-01 +O 8.62077e-01 -2.49531e-01 -4.65384e-01 -2.30366e+00 2.77429e+00 -3.26236e-01 +H 2.42289e+00 -2.37377e+00 -1.30217e-01 7.16574e-01 -1.23447e+00 -2.87254e-01 +H 1.56554e+00 -8.33393e-01 3.28343e-03 1.36321e+00 2.31681e-01 4.87703e-01 +H 3.41608e-01 4.34840e-01 1.08932e-01 1.35368e+00 -1.66809e+00 -1.34044e+00 +H 1.23056e+00 1.86060e-01 -1.28381e+00 -4.84598e-01 -3.90687e-01 1.04567e+00 +H 3.66876e+00 -1.41473e+00 3.49130e-01 -2.49186e+00 -6.18133e-01 -2.55227e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.69609e+00 -1.67168e+00 2.21218e-01 1.41091e+00 4.20885e+00 3.82339e-01 +O 7.60539e-01 -1.75510e-01 -2.46653e-01 1.79003e+00 1.34743e+00 -1.39016e+00 +H 2.72887e+00 -2.38951e+00 -3.57986e-01 -9.41366e-01 -2.67776e+00 -1.54653e+00 +H 1.77619e+00 -8.02397e-01 8.94145e-02 -8.31819e-01 -8.24456e-01 -4.20740e-01 +H 7.05688e-02 2.83475e-02 3.95732e-01 -4.82059e-02 1.42768e-01 2.14487e-01 +H 9.56444e-01 6.46925e-01 -8.34030e-01 -6.62687e-01 -1.86102e+00 1.51703e+00 +H 3.47849e+00 -1.18358e+00 -1.82451e-01 -7.16841e-01 -3.35871e-01 1.24353e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.74746e+00 -1.62742e+00 5.60959e-02 -1.70400e+00 -3.12462e+00 -2.35621e+00 +O 7.98158e-01 -1.16549e-01 -1.34423e-01 2.57662e+00 -4.59130e+00 2.15968e+00 +H 2.79630e+00 -2.48535e+00 -5.52595e-01 -7.21840e-01 2.37475e+00 1.70796e+00 +H 1.81665e+00 -8.35219e-01 -1.99195e-01 -1.24189e-01 3.45706e-01 4.58219e-01 +H 2.02842e-01 -3.53588e-01 5.89096e-01 -3.26802e-01 7.00059e-01 -3.66152e-01 +H 6.58929e-01 5.85476e-01 -6.85003e-01 -1.19546e+00 3.07318e+00 -1.93924e+00 +H 3.66360e+00 -1.41899e+00 8.58277e-02 1.49575e+00 1.22220e+00 3.35728e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.67192e+00 -1.66792e+00 -3.49309e-02 5.37699e+00 8.49113e-01 1.01947e+00 +O 7.49733e-01 -1.95675e-01 -1.07165e-02 1.11960e+00 2.38554e+00 -8.34668e-01 +H 2.71709e+00 -2.41204e+00 -5.92630e-01 -1.60094e+00 -1.99050e+00 -1.55060e+00 +H 1.99780e+00 -9.25172e-01 -2.34495e-02 -2.37923e+00 5.85904e-01 -4.21161e-01 +H -3.01838e-02 -4.10677e-01 5.69943e-01 1.02704e+00 1.27009e+00 -8.18985e-01 +H 9.56466e-01 8.11585e-01 -3.05379e-01 -1.80005e+00 -3.30079e+00 1.56807e+00 +H 3.62770e+00 -1.35313e+00 -2.25718e-01 -1.74347e+00 2.00600e-01 1.03787e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.70969e+00 -1.65554e+00 -1.52913e-01 1.56319e+00 3.98785e-01 -1.06447e+00 +O 7.41283e-01 -1.96119e-01 3.91124e-02 8.96109e-01 3.26616e+00 -8.77401e-01 +H 2.53354e+00 -2.39255e+00 -8.61271e-01 6.46064e-01 2.07069e+00 1.62583e+00 +H 1.94005e+00 -8.00120e-01 -6.67177e-02 -4.14167e-01 -1.26345e+00 1.83992e-02 +H 3.16212e-01 -4.67235e-02 8.85818e-01 -2.36948e-01 -9.03585e-01 9.48213e-01 +H 8.09672e-01 8.05251e-01 -1.87747e-01 3.72360e-02 -2.24060e+00 -3.09213e-01 +H 3.68688e+00 -1.29944e+00 -1.44713e-01 -2.49146e+00 -1.32802e+00 -3.41384e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.65983e+00 -1.69723e+00 -2.06041e-01 -2.51554e+00 -1.50494e+00 -1.31707e+00 +O 7.85844e-01 -1.65948e-01 7.73527e-02 1.30766e+00 -2.43549e-01 -7.99830e-01 +H 2.63137e+00 -2.12526e+00 -1.13370e+00 -1.08444e-01 1.08516e+00 1.93828e+00 +H 1.82143e+00 -9.86026e-01 1.12571e-01 -1.64727e-01 -1.61346e-01 -1.24215e+00 +H 1.82927e-01 -2.69174e-01 7.84879e-01 -1.27058e+00 -2.62161e-01 1.33854e+00 +H 9.01264e-01 7.83449e-01 -4.24879e-02 1.67440e-01 1.70278e-01 -1.18660e-01 +H 3.46533e+00 -1.26521e+00 -6.94338e-02 2.58411e+00 9.16615e-01 2.00871e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.69614e+00 -1.74388e+00 -3.05896e-01 9.05102e-01 5.53785e+00 8.02146e+00 +O 7.94003e-01 -1.46072e-01 1.49313e-01 -4.21090e+00 2.98618e+00 8.11506e-01 +H 2.72382e+00 -2.22332e+00 -1.01157e+00 3.79891e-01 -4.74165e+00 -6.99076e+00 +H 1.63723e+00 -6.13412e-01 7.48224e-02 2.29138e+00 -1.05838e+00 -8.24115e-01 +H 2.48881e-01 -3.85913e-01 9.37297e-01 5.91430e-01 -1.07653e-01 -5.43431e-01 +H 5.41384e-01 8.21422e-01 -1.05194e-01 1.43495e+00 -2.22671e+00 2.66476e-01 +H 3.61883e+00 -1.63390e+00 5.56880e-02 -1.39178e+00 -3.89756e-01 -7.41178e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.70576e+00 -1.63888e+00 -3.38043e-01 1.47741e+00 -1.97218e+00 3.65136e-02 +O 8.16227e-01 -1.59112e-01 1.51815e-01 1.03509e+00 -5.18310e-01 -9.87040e-01 +H 2.33827e+00 -2.32882e+00 -1.01460e+00 1.57657e+00 1.12889e+00 1.82932e+00 +H 1.90148e+00 -1.10341e+00 2.60795e-02 6.73563e-03 9.53332e-01 2.14075e-01 +H 1.93545e-01 -5.14980e-01 7.40330e-01 -1.83549e+00 -1.18722e+00 1.22704e+00 +H 8.66913e-01 7.27504e-01 4.73673e-01 5.82299e-01 1.38053e+00 3.23058e-03 +H 3.51352e+00 -1.86848e+00 3.23517e-01 -2.84276e+00 2.15011e-01 -2.32314e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.70797e+00 -1.54389e+00 -3.59048e-01 -3.86166e+00 1.60772e-01 -3.67269e+00 +O 7.72254e-01 -2.07844e-01 1.18730e-01 1.02417e+00 4.88326e+00 -1.71654e+00 +H 2.53803e+00 -2.39081e+00 -8.02605e-01 2.39075e-02 3.11781e-01 -6.38531e-02 +H 1.59503e+00 -7.31613e-01 -1.19848e-01 1.22314e+00 -1.46078e+00 -2.64865e-02 +H 3.13608e-01 -5.18050e-01 8.59991e-01 -1.26524e+00 -8.70906e-01 2.23903e+00 +H 1.11491e+00 7.66162e-01 2.71001e-01 -1.29512e+00 -2.31255e+00 -2.46700e-01 +H 3.37726e+00 -1.69777e+00 1.98901e-01 4.15077e+00 -7.11721e-01 3.48717e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.72522e+00 -1.64896e+00 -4.13560e-01 2.05834e+00 -2.68437e+00 4.98618e-01 +O 7.72504e-01 -1.69150e-01 2.99423e-01 -1.45815e+00 8.19475e-01 7.09137e-01 +H 2.59126e+00 -2.61304e+00 -7.96484e-01 -5.35664e-01 2.78637e+00 8.44704e-01 +H 1.93075e+00 -1.00642e+00 -7.58510e-02 -1.85133e-01 -6.74516e-01 9.42019e-03 +H -1.20079e-01 -4.02390e-01 6.80401e-01 1.40800e+00 -3.78775e-01 -5.85976e-01 +H 7.08500e-01 8.13099e-01 3.63807e-01 7.14383e-01 -8.17206e-01 -3.42575e-01 +H 3.53133e+00 -1.79872e+00 2.15653e-01 -2.00174e+00 9.49082e-01 -1.13340e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.72145e+00 -1.54028e+00 -4.06029e-01 5.15584e+00 5.22095e+00 2.85260e+00 +O 7.63696e-01 -1.77374e-01 1.99827e-01 1.32551e+00 -1.87334e+00 -5.44396e-01 +H 2.47291e+00 -2.36563e+00 -5.74734e-01 -2.71184e+00 -5.73751e+00 -1.49393e+00 +H 2.01180e+00 -8.48089e-01 -4.24108e-03 -9.40501e-01 -7.53662e-01 4.72019e-02 +H 1.15978e-01 -3.04140e-01 8.88906e-01 -2.53470e-01 3.67878e-01 4.16554e-01 +H 9.24471e-01 7.14546e-01 -3.31937e-02 -4.52657e-01 1.76563e+00 -2.55880e-03 +H 3.59304e+00 -1.68986e+00 1.47133e-01 -2.12287e+00 1.00997e+00 -1.27539e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.66588e+00 -1.60920e+00 -4.49750e-01 2.50433e+00 -7.60329e-01 1.13709e+00 +O 8.13726e-01 -2.17789e-01 2.91789e-01 7.66561e-01 2.31219e+00 -1.42687e+00 +H 2.60857e+00 -2.34408e+00 -1.09672e+00 -2.85450e-01 4.23036e-01 5.06268e-01 +H 1.93056e+00 -9.68928e-01 -1.76576e-01 -1.66347e+00 5.72102e-01 -1.66436e-01 +H 3.27392e-01 -5.77080e-01 1.00426e+00 -1.03609e+00 -4.05441e-01 1.30651e+00 +H 6.47583e-01 7.75168e-01 2.47494e-01 3.26514e-01 -1.94203e+00 1.46513e-01 +H 3.23810e+00 -1.78130e+00 3.58115e-01 -6.12468e-01 -1.99513e-01 -1.50302e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.69904e+00 -1.50904e+00 -3.95071e-01 -4.19116e-01 -1.28456e-01 -1.46972e+00 +O 7.51634e-01 -2.46061e-01 3.57585e-01 2.06978e+00 -3.39145e+00 -6.68058e-01 +H 2.57287e+00 -2.14013e+00 -1.13219e+00 -1.52643e-01 4.54903e-01 2.25256e-02 +H 1.78215e+00 -8.96972e-01 -1.41165e-01 4.26489e-01 -7.13225e-01 1.34713e+00 +H 3.76015e-01 -5.20156e-02 1.17558e+00 -7.44949e-01 1.97219e-01 2.54784e+00 +H 5.50761e-01 4.24124e-01 -2.04289e-01 -1.20166e+00 3.39169e+00 -2.69476e+00 +H 3.20197e+00 -2.01088e+00 2.51301e-01 2.21035e-02 1.89301e-01 9.15041e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.65823e+00 -1.55959e+00 -5.50996e-01 3.65828e+00 -3.97986e-01 5.08293e+00 +O 8.78623e-01 -1.98610e-01 4.74358e-01 -1.78482e+00 1.43226e+00 -1.36989e+00 +H 2.28759e+00 -1.85290e+00 -1.29333e+00 -3.34091e+00 -7.80270e-01 -5.81153e+00 +H 2.04052e+00 -1.03639e+00 9.50748e-02 -9.69620e-01 2.50538e-01 -3.16259e-01 +H 3.26316e-01 -1.40537e-01 1.28245e+00 5.52576e-01 -1.11897e-01 -5.54516e-01 +H 3.52054e-01 3.24411e-01 -2.51370e-01 1.51680e+00 -1.40452e+00 2.04505e+00 +H 2.92290e+00 -2.46158e+00 -2.31327e-01 3.67803e-01 1.01188e+00 9.24133e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.67573e+00 -1.56357e+00 -5.06486e-01 -1.05447e+00 -4.93724e-01 -1.90252e+00 +O 8.33404e-01 -1.94390e-01 4.60292e-01 1.30854e-01 2.31281e+00 -2.97185e+00 +H 2.51735e+00 -1.98233e+00 -1.43404e+00 3.99777e-01 8.53132e-01 2.19024e+00 +H 1.78152e+00 -1.00910e+00 -1.28619e-01 8.16350e-01 -5.13774e-01 3.73320e-01 +H 3.04721e-01 -1.13452e-01 1.21523e+00 -9.81854e-01 -9.13717e-01 2.51160e+00 +H 5.11849e-01 6.58876e-01 2.33390e-02 1.13923e+00 -1.60807e+00 1.62948e-02 +H 3.10745e+00 -2.21673e+00 8.67133e-02 -4.49933e-01 3.63401e-01 -2.17025e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.60032e+00 -1.62529e+00 -5.49521e-01 1.23750e+00 2.55943e-01 8.78207e-01 +O 8.83659e-01 -1.34264e-01 3.57516e-01 -1.46342e+00 4.53962e+00 -9.34689e-01 +H 2.57757e+00 -1.81026e+00 -1.46249e+00 -2.90528e-01 -3.89615e-01 -2.16352e+00 +H 1.82542e+00 -1.17812e+00 -1.37705e-01 -1.26482e+00 1.37032e+00 3.72078e-01 +H 7.02019e-01 -2.46821e-02 1.27585e+00 -6.87321e-02 -9.80162e-01 1.76013e+00 +H 6.04106e-01 9.04555e-01 1.86821e-01 1.30153e+00 -3.76151e+00 -6.12064e-01 +H 3.00068e+00 -2.31724e+00 -4.57463e-02 5.48428e-01 -1.03449e+00 6.99843e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.68158e+00 -1.57831e+00 -5.27772e-01 -9.50173e-01 -2.97146e+00 1.69659e+00 +O 8.06369e-01 -1.95061e-01 4.41574e-01 7.71920e-01 -3.15939e+00 1.71699e-01 +H 2.40762e+00 -2.21948e+00 -1.27081e+00 4.11059e-01 1.18702e+00 1.03914e+00 +H 1.91504e+00 -9.25230e-01 -3.02887e-01 -3.80204e-01 5.46233e-01 -5.62796e-02 +H 7.94630e-01 -2.63308e-01 1.39154e+00 -1.99180e-02 -6.66415e-01 7.88669e-01 +H 6.63506e-01 6.96030e-01 3.67591e-01 -6.26142e-01 3.81334e+00 -1.14609e+00 +H 2.60317e+00 -2.15947e+00 3.52281e-01 7.93525e-01 1.25063e+00 -2.49365e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.65451e+00 -1.77245e+00 -6.00380e-01 -1.40243e+00 1.06650e+00 2.85701e-01 +O 8.68152e-01 -8.66311e-03 5.11905e-01 -4.46460e-01 1.22172e+00 8.56847e-01 +H 1.96481e+00 -1.79851e+00 -1.32696e+00 1.11855e+00 -8.03162e-01 5.98915e-01 +H 2.18184e+00 -1.09737e+00 6.49944e-02 5.37990e-01 -9.05875e-01 -2.85119e-01 +H 4.66845e-01 1.17183e-01 1.42786e+00 8.19544e-01 -4.13356e-01 -1.62869e+00 +H 7.41320e-01 8.90192e-01 9.73101e-02 2.91281e-01 -1.33725e+00 5.31311e-01 +H 3.00939e+00 -2.65166e+00 -2.69563e-01 -9.18397e-01 1.17147e+00 -3.58919e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.54785e+00 -1.77515e+00 -6.03415e-01 -1.38292e+00 1.43525e+00 3.08740e+00 +O 8.83214e-01 -3.68244e-02 4.31399e-01 -6.13829e-01 2.62246e+00 5.57158e-01 +H 2.42267e+00 -1.82075e+00 -1.51500e+00 -8.99182e-01 1.42108e-01 -2.63712e+00 +H 1.92276e+00 -1.30726e+00 8.81389e-02 7.55151e-02 5.78550e-01 -1.47714e+00 +H 3.75357e-01 -9.70202e-02 1.28256e+00 5.76668e-01 8.02333e-02 -1.07957e+00 +H 8.37332e-01 9.97796e-01 2.05991e-01 3.53064e-01 -3.44788e+00 6.38815e-01 +H 3.24863e+00 -2.28605e+00 -2.82615e-01 1.89071e+00 -1.41065e+00 9.10415e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.52989e+00 -1.74833e+00 -5.71867e-01 6.88136e-02 -1.24480e+00 9.49464e-01 +O 9.77537e-01 -2.14086e-02 4.69826e-01 -3.05179e+00 4.28450e-01 2.98469e+00 +H 2.36824e+00 -2.24356e+00 -1.42887e+00 -2.01282e-01 5.81457e-01 1.17411e+00 +H 1.71910e+00 -1.41069e+00 -5.52170e-03 3.08558e-01 8.86730e-01 -1.27268e+00 +H 2.02653e-01 6.88502e-03 1.26705e+00 3.21576e+00 8.22811e-02 -3.40433e+00 +H 1.03292e+00 9.00772e-01 1.07011e-01 -1.36012e-01 -1.18200e+00 5.16106e-01 +H 3.05488e+00 -2.32312e+00 5.46016e-02 -2.04084e-01 4.47863e-01 -9.47316e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.45205e+00 -1.75675e+00 -5.87372e-01 -9.31629e-02 3.24524e+00 3.14399e+00 +O 1.07637e+00 -1.57519e-03 4.87441e-01 -2.26075e+00 -4.10471e+00 2.96160e+00 +H 2.05576e+00 -2.28530e+00 -1.24780e+00 -2.73194e-01 -2.26906e+00 -7.94283e-01 +H 1.67237e+00 -9.46115e-01 -3.42664e-01 1.15045e+00 -6.31160e-01 7.94498e-01 +H 2.00349e-01 -1.53191e-01 1.06348e+00 2.79180e+00 1.94218e-01 -1.85036e+00 +H 9.43067e-01 8.12304e-01 1.19483e-01 -4.20321e-01 3.79622e+00 -1.71044e+00 +H 2.78424e+00 -2.08054e+00 3.29650e-01 -8.94846e-01 -2.30789e-01 -2.54503e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.37846e+00 -1.77248e+00 -6.58761e-01 -3.20071e+00 1.74005e+00 -2.46984e+00 +O 1.13186e+00 -1.05526e-02 4.94552e-01 -2.83418e+00 9.43334e-01 2.00997e+00 +H 1.94659e+00 -2.53094e+00 -1.17012e+00 1.46066e+00 8.69724e-01 1.72040e+00 +H 1.70284e+00 -9.35060e-01 -3.87565e-01 2.52757e-01 -1.04535e+00 -3.64215e-02 +H 3.37306e-01 -9.70924e-02 1.16488e+00 2.21572e+00 -7.37095e-01 -1.70984e+00 +H 9.57892e-01 9.25934e-01 2.95476e-01 7.48397e-01 -1.29367e-01 -6.27730e-01 +H 2.96051e+00 -1.73881e+00 7.65925e-02 1.35729e+00 -1.64133e+00 1.11350e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.37535e+00 -1.78751e+00 -6.81603e-01 -2.88532e+00 -1.73088e+00 -3.26549e+00 +O 1.16478e+00 -9.36362e-03 6.15955e-01 -1.20395e+00 -2.71498e-02 1.24452e+00 +H 1.66908e+00 -2.45164e+00 -1.07801e+00 2.28302e+00 1.51637e+00 1.30705e+00 +H 1.98682e+00 -1.05150e+00 -1.89843e-01 -1.43965e+00 1.72673e+00 1.31559e+00 +H 4.89968e-01 -1.46101e-01 1.35594e+00 1.40158e+00 2.79979e-01 -1.49399e+00 +H 1.14513e+00 9.38923e-01 4.10594e-01 -1.26557e-02 -3.03525e-01 9.99831e-02 +H 3.16427e+00 -2.09239e+00 -2.98621e-01 1.85683e+00 -1.46152e+00 7.92365e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.32074e+00 -1.77329e+00 -6.99531e-01 2.60092e-01 3.84169e+00 1.45701e+00 +O 1.13633e+00 -2.39848e-02 5.47977e-01 1.56568e+00 5.86291e-01 -1.39383e+00 +H 1.78126e+00 -2.34529e+00 -1.16577e+00 -1.56671e+00 -2.17735e+00 -1.49190e+00 +H 1.78884e+00 -8.23026e-01 -3.91828e-02 -8.62264e-01 -9.06697e-01 3.79249e-01 +H 2.85326e-01 -1.78533e-01 9.72792e-01 -2.04780e-01 -2.15497e-01 -1.39853e-01 +H 1.10934e+00 7.29583e-01 -8.20447e-02 -4.80902e-01 -1.46597e-01 7.86429e-01 +H 3.11078e+00 -2.14767e+00 -3.66266e-01 1.28893e+00 -9.81908e-01 4.02916e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.24719e+00 -1.73730e+00 -7.28413e-01 -2.30973e-01 1.32152e-01 9.61131e-01 +O 1.23136e+00 -1.64017e-02 5.89300e-01 -2.31818e+00 2.69240e-01 -2.33587e-01 +H 1.80490e+00 -2.39862e+00 -1.31664e+00 7.86708e-01 1.97140e-01 9.60324e-01 +H 1.58456e+00 -1.02575e+00 -7.51939e-02 3.50913e-01 5.88119e-01 -7.82469e-01 +H 3.44659e-01 -2.13063e-01 9.82964e-01 8.59402e-01 -2.77002e-01 4.45840e-01 +H 9.10038e-01 7.36633e-01 3.25334e-02 1.07521e+00 -3.45342e-01 -8.82551e-03 +H 2.88489e+00 -2.05918e+00 -3.67239e-02 -5.23204e-01 -5.64364e-01 -1.34223e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.23890e+00 -1.69689e+00 -6.50825e-01 2.28960e+00 -5.28311e+00 -2.42905e+00 +O 1.23780e+00 -1.09113e-01 5.37107e-01 1.00056e+00 5.48967e+00 -1.67835e+00 +H 2.04887e+00 -2.18075e+00 -1.59249e+00 3.91041e-01 1.88028e+00 3.41067e+00 +H 1.74766e+00 -8.94970e-01 8.38527e-02 4.68805e-01 2.10223e-01 -1.80835e+00 +H 7.58457e-01 -4.70408e-01 1.20468e+00 -2.80122e+00 -6.34106e-01 3.67378e+00 +H 1.31014e+00 9.26433e-01 4.41396e-01 -1.68891e-01 -3.12978e+00 4.84512e-01 +H 2.78614e+00 -2.37080e+00 -9.49509e-02 -1.17980e+00 1.46668e+00 -1.65329e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.27922e+00 -1.75283e+00 -7.54509e-01 7.35260e-03 1.56000e+00 -1.73084e-01 +O 1.25666e+00 -1.07880e-01 5.91783e-01 -1.38945e+00 -1.93095e+00 1.95752e+00 +H 1.78993e+00 -2.01739e+00 -1.52506e+00 -5.84797e-01 -6.86695e-03 -6.36985e-01 +H 1.91662e+00 -8.67091e-01 -7.65164e-03 -9.45126e-01 -2.87706e-01 2.85658e-02 +H 7.27440e-01 -4.18388e-01 1.45061e+00 1.85761e+00 1.43286e+00 -2.60313e+00 +H 1.51875e+00 8.04716e-01 5.27916e-01 -7.95773e-02 8.54068e-01 6.14068e-01 +H 2.73560e+00 -2.49189e+00 -4.24041e-01 1.13399e+00 -1.62138e+00 8.12958e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.39747e+00 -1.74929e+00 -7.99860e-01 -2.75537e+00 -1.92128e+00 3.63173e-01 +O 1.13516e+00 2.57604e-02 6.71591e-01 1.52553e+00 1.68951e+00 -6.60781e+00 +H 1.48831e+00 -1.78492e+00 -1.42866e+00 3.36487e+00 -5.63138e-01 2.10516e+00 +H 2.02228e+00 -9.77464e-01 -5.64802e-02 -7.88753e-02 -1.09312e+00 -5.06457e-01 +H 1.21668e+00 -2.20138e-01 1.53278e+00 6.63907e-01 -8.22636e-02 4.36142e+00 +H 1.60751e+00 8.86282e-01 3.50083e-01 -1.31476e+00 -1.98920e+00 1.93672e+00 +H 2.65932e+00 -2.75798e+00 -3.71286e-01 -1.40537e+00 3.95950e+00 -1.65221e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.27896e+00 -1.74830e+00 -8.53461e-01 -5.34114e-01 2.43578e+00 1.52682e+00 +O 1.17104e+00 -2.51813e-02 6.61833e-01 1.56264e-01 -4.45813e+00 -3.78110e+00 +H 1.74721e+00 -1.82153e+00 -1.65972e+00 -1.99106e-01 -8.81389e-03 -8.66823e-02 +H 1.80968e+00 -9.85760e-01 -3.84058e-02 3.33741e-02 2.34292e-01 -1.25597e+00 +H 8.12843e-01 -1.39344e-01 1.48060e+00 -1.87113e+00 -1.22325e+00 3.75248e+00 +H 1.50037e+00 7.98752e-01 6.98908e-01 2.26403e+00 4.87497e+00 -4.38015e-01 +H 2.21781e+00 -2.54528e+00 -3.54737e-01 1.50693e-01 -1.85495e+00 2.82492e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.23856e+00 -1.66986e+00 -7.48923e-01 8.17811e-01 -1.23139e-01 1.71269e+00 +O 1.28736e+00 -8.29580e-02 6.70549e-01 -4.02792e-01 2.93147e+00 1.96841e+00 +H 2.05839e+00 -1.64217e+00 -1.66893e+00 -3.66058e-01 -7.22089e-01 -1.63947e+00 +H 1.64357e+00 -1.11198e+00 -1.28773e-01 -1.63851e-01 1.61991e+00 1.79294e-01 +H 6.02524e-01 -1.65773e-01 1.40486e+00 1.30101e+00 4.51120e-01 -1.32018e+00 +H 1.73757e+00 8.68975e-01 7.24319e-01 -1.53347e+00 -3.13184e+00 -7.00501e-02 +H 2.40200e+00 -2.48107e+00 -2.62189e-01 3.47349e-01 -1.02548e+00 -8.30650e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.17645e+00 -1.77353e+00 -7.33595e-01 5.96372e-01 -1.77312e+00 -1.19944e-01 +O 1.23551e+00 -2.87778e-03 6.13975e-01 -7.34745e-01 1.07866e-01 4.63657e-01 +H 1.93242e+00 -1.57436e+00 -1.65021e+00 -1.09272e-01 6.58896e-02 -2.36135e-02 +H 1.76706e+00 -1.15150e+00 -1.81809e-02 3.56788e-01 6.59399e-01 2.53943e-02 +H 3.68745e-01 -3.49756e-01 8.53538e-01 -3.80329e-01 2.46422e-01 1.67470e-01 +H 1.32651e+00 8.02230e-01 1.16451e+00 4.66731e-01 -5.84428e-01 -4.30226e-01 +H 2.24566e+00 -2.75609e+00 -5.73103e-01 -1.95618e-01 1.27802e+00 -8.27023e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.29220e+00 -1.64416e+00 -7.74013e-01 -1.02004e+00 -1.59940e+00 -1.07169e+00 +O 1.30166e+00 -1.21464e-01 6.35956e-01 -5.18480e+00 6.46239e-01 2.43585e+00 +H 2.03392e+00 -1.50483e+00 -1.70439e+00 4.68161e-01 -1.52761e-01 -3.17344e-01 +H 1.65518e+00 -9.98625e-01 -2.60330e-01 5.62211e-01 9.37782e-01 9.76247e-01 +H 4.25798e-01 6.16575e-02 1.21129e+00 2.45507e+00 -1.03902e+00 -2.26056e+00 +H 1.86712e+00 4.89009e-01 1.05121e+00 1.95342e+00 1.18015e+00 4.67117e-01 +H 1.87027e+00 -2.50587e+00 -5.35484e-01 7.65884e-01 2.69371e-02 -2.29478e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.15354e+00 -1.76099e+00 -6.41059e-01 8.87858e-01 -1.92231e+00 -4.12721e+00 +O 1.31803e+00 -5.82329e-02 5.28641e-01 -3.71443e+00 4.25809e+00 3.63032e+00 +H 2.11075e+00 -1.74913e+00 -1.64177e+00 -9.06026e-02 9.48281e-01 1.13962e+00 +H 1.56729e+00 -8.05737e-01 -7.85004e-02 1.27773e+00 -1.74098e+00 -3.18925e-01 +H 3.53955e-01 -2.34975e-02 8.32444e-01 1.65269e+00 -1.73582e-01 -6.98955e-01 +H 1.83179e+00 5.28591e-01 1.14663e+00 7.14957e-02 -1.06371e+00 -1.06468e+00 +H 2.37604e+00 -2.69934e+00 -6.17188e-01 -8.45918e-02 -3.05591e-01 1.43979e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.10899e+00 -1.74657e+00 -7.48873e-01 -1.33114e+00 -2.54938e+00 1.10435e+00 +O 1.35320e+00 -2.42004e-02 5.71274e-01 1.17891e+00 1.53582e+00 -2.69884e-01 +H 2.66606e+00 -1.44786e+00 -1.37901e+00 2.90843e+00 2.03870e+00 -4.17544e+00 +H 2.01319e+00 -8.20588e-01 -9.34611e-02 -1.36828e+00 -8.30539e-01 1.67840e+00 +H 6.51814e-01 -2.57965e-01 1.13995e+00 -2.02920e+00 -1.65386e+00 5.20798e-01 +H 1.70800e+00 6.53192e-01 1.14410e+00 1.26960e+00 8.88546e-01 -2.34367e-01 +H 2.36978e+00 -2.69941e+00 -7.70651e-01 -6.28386e-01 5.70845e-01 1.37599e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.07256e+00 -1.81335e+00 -6.67793e-01 1.59829e+00 3.63162e-03 -4.95275e+00 +O 1.31200e+00 -3.63488e-02 5.49213e-01 9.20329e-01 5.27679e-01 -6.84009e-01 +H 2.62499e+00 -1.56201e+00 -1.50096e+00 -1.73067e+00 5.14225e-02 1.66973e+00 +H 1.68627e+00 -1.00516e+00 -8.90391e-02 -5.68002e-02 6.91109e-01 9.80876e-01 +H 4.39695e-01 1.08371e-02 8.62965e-01 -2.31551e+00 4.62973e-02 4.82374e-01 +H 1.85204e+00 2.29258e-01 1.27778e+00 9.08157e-01 4.18385e-01 8.28264e-01 +H 2.58558e+00 -2.53106e+00 -3.69743e-01 6.76131e-01 -1.73856e+00 1.67564e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.09208e+00 -1.68720e+00 -7.28667e-01 1.12586e+00 -7.69742e+00 -2.10690e-01 +O 1.41728e+00 -3.23016e-02 5.88705e-01 -3.37965e+00 3.70544e+00 3.71686e+00 +H 2.65719e+00 -1.45292e+00 -1.43140e+00 1.19124e+00 1.42037e+00 -1.54376e+00 +H 1.75816e+00 -1.11160e+00 -2.45075e-02 -4.08277e-02 2.39473e+00 1.58850e+00 +H 4.20905e-01 3.65622e-02 7.25958e-01 1.17107e+00 -6.82119e-01 -1.04568e+00 +H 1.57318e+00 6.20071e-01 1.35664e+00 1.10379e+00 -1.50208e+00 -1.51130e+00 +H 2.46059e+00 -2.59550e+00 -3.59446e-01 -1.17137e+00 2.36107e+00 -9.93916e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.12186e+00 -1.82545e+00 -7.06208e-01 -2.54950e+00 4.77551e+00 -4.65545e+00 +O 1.34978e+00 -1.10882e-02 6.22732e-01 -3.64755e+00 1.20649e+00 -2.23411e+00 +H 2.33612e+00 -1.58355e+00 -1.70071e+00 -6.91180e-01 -6.49591e-01 2.94727e+00 +H 1.61214e+00 -8.84542e-01 3.32053e-02 3.44012e-01 -3.90387e-01 -1.09133e-01 +H 4.35559e-01 4.28280e-01 6.69467e-01 1.64210e+00 -1.18545e+00 -3.97660e-01 +H 1.78631e+00 1.55395e-01 1.40555e+00 1.86623e+00 4.08602e-01 2.90890e+00 +H 2.63884e+00 -2.51681e+00 -5.05792e-01 3.03593e+00 -4.16516e+00 1.54011e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.19492e+00 -1.76437e+00 -7.47648e-01 2.00747e+00 -2.86956e+00 -2.40397e+00 +O 1.32178e+00 5.31553e-03 6.28336e-01 4.08762e+00 4.77463e-01 4.42429e+00 +H 2.74217e+00 -1.52542e+00 -1.52695e+00 -3.97066e-01 9.11092e-02 2.32728e-01 +H 1.92571e+00 -8.95981e-01 -2.17589e-01 -7.71799e-01 -2.17335e-01 1.87595e+00 +H 4.11567e-01 1.40919e-01 6.98889e-01 -2.67836e+00 2.85312e-01 -1.70321e-01 +H 1.65703e+00 1.33894e-01 1.69311e+00 -1.13169e+00 -5.89455e-01 -4.55374e+00 +H 2.48441e+00 -2.74949e+00 -5.65393e-01 -1.11611e+00 2.82252e+00 5.95100e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.11962e+00 -1.82225e+00 -7.89042e-01 -3.58303e+00 6.92890e+00 -5.98804e-01 +O 1.30238e+00 5.89701e-02 6.94685e-01 3.81581e-01 -1.05645e+00 -3.77117e+00 +H 2.42501e+00 -1.49485e+00 -1.62662e+00 9.77970e-01 -8.03019e-01 -9.70999e-01 +H 1.93853e+00 -8.40639e-01 -1.32493e-01 -6.89397e-01 -1.24784e+00 3.13099e-01 +H 3.75615e-01 -1.23522e-01 7.40157e-01 -1.14249e+00 -1.47575e-01 -9.94046e-02 +H 1.56959e+00 2.33566e-01 1.54842e+00 1.33000e+00 6.75287e-01 3.09407e+00 +H 2.45252e+00 -2.50934e+00 -3.41062e-01 2.72542e+00 -4.34939e+00 2.03305e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.18643e+00 -1.76437e+00 -8.15849e-01 4.31936e-01 -4.66650e+00 -6.47581e-01 +O 1.28263e+00 -3.90992e-03 6.35604e-01 7.14878e-01 6.33370e-01 3.00364e+00 +H 2.82585e+00 -1.30196e+00 -1.33739e+00 1.31768e+00 3.63977e-01 -8.35012e-01 +H 1.90060e+00 -1.22656e+00 -1.08639e-01 -1.80916e+00 3.05744e+00 2.61128e+00 +H 3.86785e-01 3.23083e-01 5.94952e-01 -6.68258e-01 2.57825e-02 -5.92323e-01 +H 1.48332e+00 2.24373e-01 1.61083e+00 2.10549e-02 -6.24406e-01 -2.16769e+00 +H 2.49197e+00 -2.62632e+00 -3.78953e-01 -8.23111e-03 1.21040e+00 -1.37234e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.13552e+00 -1.72658e+00 -8.59327e-01 -1.38844e+00 5.84344e+00 -3.58654e+00 +O 1.26303e+00 -7.88158e-02 7.23058e-01 -1.73101e-01 -1.75745e-01 -7.66451e-01 +H 2.81947e+00 -1.36280e+00 -1.48294e+00 -9.59603e-01 4.29694e-01 2.06412e-01 +H 1.90370e+00 -1.04220e+00 -1.14186e-01 -6.76158e-01 5.56859e-01 6.52411e-01 +H 5.06162e-01 4.83423e-01 4.53259e-01 7.00259e-01 -3.79033e-01 5.03941e-01 +H 1.60631e+00 1.57279e-01 1.58626e+00 -2.08273e-01 3.57248e-01 2.26680e-01 +H 2.53935e+00 -2.46215e+00 -6.36411e-01 2.70535e+00 -6.63253e+00 2.76348e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.22312e+00 -1.75416e+00 -8.89201e-01 2.24564e+00 -4.14020e-01 2.08447e+00 +O 1.19594e+00 -1.58039e-01 7.22528e-01 -1.39449e+00 3.47529e+00 1.28900e+00 +H 2.88018e+00 -1.32610e+00 -1.50346e+00 -7.45484e-01 -5.27484e-01 5.48038e-01 +H 1.79411e+00 -8.74626e-01 -5.40554e-02 -1.52091e-02 -3.23748e-01 -4.13680e-01 +H 5.71594e-01 6.30338e-01 4.32911e-01 1.58807e+00 -2.54845e+00 -4.87058e-02 +H 1.51486e+00 2.56882e-01 1.60007e+00 8.24466e-02 -1.53581e+00 -1.73810e+00 +H 2.80295e+00 -2.44216e+00 -3.35253e-01 -1.76094e+00 1.87427e+00 -1.72107e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.34201e+00 -1.57586e+00 -7.83634e-01 8.57860e-01 1.56436e+00 -3.25008e+00 +O 1.08237e+00 -2.17715e-01 6.39490e-01 -8.84385e-01 2.39773e-01 5.35827e+00 +H 2.60087e+00 -1.54721e+00 -1.76867e+00 -6.72239e-01 1.58605e-01 2.16173e+00 +H 1.50534e+00 -8.04697e-01 1.42586e-02 1.59457e+00 -1.58445e+00 -2.77234e+00 +H 9.69895e-01 6.77478e-01 4.10810e-01 -2.99666e-01 2.11508e+00 -9.65031e-01 +H 1.60465e+00 -2.39989e-01 1.50169e+00 -8.75943e-01 1.30998e-02 -1.17686e+00 +H 2.43663e+00 -2.46229e+00 -5.46953e-01 2.79843e-01 -2.50639e+00 6.44262e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.35093e+00 -1.66586e+00 -8.25952e-01 -3.98237e-01 3.78516e-01 5.20226e-01 +O 1.14326e+00 -2.00220e-01 7.40996e-01 1.45375e+00 -1.90234e+00 5.42263e-01 +H 2.85128e+00 -1.52042e+00 -1.62650e+00 1.61929e-01 6.20072e-01 -4.61062e-01 +H 1.58048e+00 -9.01590e-01 -5.79677e-02 1.69335e-01 8.80791e-01 5.03093e-01 +H 6.23126e-01 5.65793e-01 4.42887e-01 4.41380e-01 7.56500e-02 7.44428e-01 +H 1.67081e+00 -2.43467e-01 1.62468e+00 -1.60466e+00 9.27237e-01 -2.13425e+00 +H 2.32132e+00 -2.60793e+00 -7.25732e-01 -2.23500e-01 -9.79897e-01 2.85194e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.36796e+00 -1.63107e+00 -7.06247e-01 -2.12288e+00 -4.05717e+00 1.44699e+00 +O 1.06336e+00 -1.74718e-01 6.10968e-01 -4.36483e-01 -2.63515e+00 -9.11728e-01 +H 2.59018e+00 -1.51473e+00 -1.61830e+00 2.23539e-01 2.31915e-01 -1.30781e+00 +H 1.67576e+00 -9.21919e-01 -2.02981e-01 3.46670e-01 4.95182e-01 4.65603e-01 +H 7.95873e-01 5.84804e-01 1.58236e-01 -8.39378e-01 2.41132e+00 -6.36744e-01 +H 1.54068e+00 1.11541e-02 1.39213e+00 8.37717e-01 7.12008e-01 1.50147e+00 +H 1.84802e+00 -2.56674e+00 -6.07040e-01 1.99089e+00 2.84196e+00 -5.57762e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.42278e+00 -1.63498e+00 -7.94243e-01 -2.23211e+00 -5.44163e-01 2.71925e+00 +O 1.04683e+00 -2.32468e-01 7.53493e-01 -2.87309e-01 -2.35368e+00 -2.62928e+00 +H 2.71725e+00 -1.18002e+00 -1.52816e+00 1.88868e+00 2.00762e+00 -2.89949e+00 +H 1.77087e+00 -9.34611e-01 -2.01731e-01 6.78478e-01 -4.83648e-01 1.09384e+00 +H 8.84562e-01 5.41251e-01 2.47384e-01 -5.78916e-01 1.85306e+00 6.40233e-03 +H 1.47621e+00 -5.54623e-02 1.55824e+00 9.59665e-01 7.40627e-01 1.83319e+00 +H 1.74087e+00 -2.18995e+00 -1.17796e+00 -4.28556e-01 -1.21982e+00 -1.23904e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.38327e+00 -1.67568e+00 -7.10249e-01 2.44849e+00 3.07129e+00 -6.38948e-01 +O 1.02724e+00 -1.66258e-01 6.60041e-01 6.73258e-01 1.13426e+00 2.97210e+00 +H 3.23911e+00 -1.31716e+00 -1.24416e+00 -3.12042e+00 -1.77523e+00 1.68249e+00 +H 1.68438e+00 -8.73461e-01 -3.66462e-02 6.26500e-02 6.52684e-02 -2.46978e-01 +H 4.52758e-01 6.09082e-01 3.90686e-01 1.03686e+00 -1.22708e+00 1.73640e-01 +H 1.40449e+00 8.71210e-03 1.64591e+00 -1.27473e+00 -5.46442e-01 -3.40487e+00 +H 2.08600e+00 -2.56309e+00 -8.79415e-01 1.73924e-01 -7.22018e-01 -5.37409e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.38744e+00 -1.60767e+00 -7.77505e-01 -2.30102e-01 2.48956e-01 4.52190e-01 +O 1.03415e+00 -2.51946e-01 6.28155e-01 6.17412e-01 -8.54803e-01 6.72147e-01 +H 3.31308e+00 -1.46179e+00 -8.69359e-01 1.52277e+00 -5.69530e-01 -8.39509e-01 +H 1.92729e+00 -7.76649e-01 -4.62720e-01 -1.15678e+00 4.52903e-02 1.25562e+00 +H 7.64343e-01 6.34371e-01 4.22127e-01 -3.91602e-01 8.83740e-01 6.50293e-01 +H 1.24969e+00 -3.93443e-01 1.59059e+00 -4.70881e-01 7.48098e-01 -1.47640e+00 +H 1.87735e+00 -2.23977e+00 -1.28010e+00 1.09263e-01 -5.01884e-01 -7.14326e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.39718e+00 -1.57631e+00 -6.37715e-01 4.60455e+00 -3.92490e-02 -7.60806e-01 +O 1.05310e+00 -2.63278e-01 5.95396e-01 -5.38757e-01 -1.83438e+00 -2.13293e+00 +H 3.38312e+00 -1.51278e+00 -9.27955e-01 -2.51017e+00 -6.35605e-02 7.79432e-01 +H 1.81632e+00 -8.24807e-01 1.32785e-02 -1.50017e-01 -3.29271e-02 -2.67685e-01 +H 7.75011e-01 5.40927e-01 2.50016e-01 -8.94021e-01 2.67783e+00 -7.06021e-01 +H 1.18904e+00 -2.76108e-01 1.48757e+00 3.63483e-01 3.56230e-01 4.09150e+00 +H 1.95131e+00 -2.17335e+00 -1.20380e+00 -8.74751e-01 -1.06411e+00 -1.00330e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.54844e+00 -1.54960e+00 -7.10096e-01 -1.61280e+00 -1.09797e+00 -1.55466e+00 +O 9.56228e-01 -3.21707e-01 6.01520e-01 -5.81658e-02 -3.02144e-02 1.84508e+00 +H 3.48018e+00 -1.32809e+00 -6.77452e-01 3.01557e-01 -9.99836e-03 -2.92753e-01 +H 1.67137e+00 -1.04976e+00 1.13946e-01 3.12886e-01 8.59051e-01 -3.15107e-01 +H 6.13266e-01 3.69881e-01 6.43271e-03 1.79211e-01 -5.39303e-02 5.34702e-01 +H 1.04029e+00 -4.90870e-02 1.58257e+00 -2.00954e-01 -4.45598e-01 -2.30519e+00 +H 2.24506e+00 -1.89162e+00 -1.62354e+00 1.07817e+00 7.78652e-01 2.08795e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.55584e+00 -1.60367e+00 -6.64570e-01 -6.01053e+00 -2.05228e-01 2.03530e-01 +O 8.52456e-01 -3.26331e-01 6.19316e-01 7.85963e-01 -6.41134e-01 -3.62255e+00 +H 3.40557e+00 -1.39682e+00 -7.61458e-01 6.11501e+00 1.43308e+00 -7.98974e-02 +H 1.69447e+00 -6.20958e-01 -1.16192e-01 -4.96414e-01 -1.50978e+00 1.31296e+00 +H 8.00236e-01 5.99010e-01 4.67358e-01 -9.01762e-01 2.13065e+00 -3.27166e-01 +H 1.14916e+00 -3.77597e-01 1.49302e+00 9.76349e-01 -7.49198e-01 2.82340e+00 +H 2.28337e+00 -1.72468e+00 -1.58025e+00 -4.68450e-01 -4.58399e-01 -3.10334e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.61407e+00 -1.48456e+00 -6.27299e-01 2.15599e+00 2.25590e-01 6.79658e-01 +O 8.31090e-01 -4.02557e-01 5.79601e-01 -3.28665e-01 1.79878e+00 -3.73864e+00 +H 3.56441e+00 -1.33861e+00 -2.54212e-01 -2.45877e+00 -3.04238e-01 -1.04254e+00 +H 1.59882e+00 -9.03366e-01 -9.09223e-02 2.41506e-01 1.12566e-01 7.81479e-01 +H 4.92847e-01 4.94204e-01 1.36995e-01 7.42780e-01 -2.58419e+00 2.50002e+00 +H 8.25859e-01 -6.55359e-01 1.50140e+00 -4.33507e-01 7.52040e-01 6.73515e-01 +H 2.67365e+00 -1.60820e+00 -1.58658e+00 8.06697e-02 -5.64432e-04 1.46482e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.65076e+00 -1.32418e+00 -6.56107e-01 1.62168e+00 -2.92701e+00 -5.86602e+00 +O 9.10416e-01 -4.25705e-01 5.09167e-01 -1.38178e+00 2.04134e+00 5.80321e-01 +H 3.55408e+00 -1.28728e+00 -3.19693e-01 -4.67516e-02 1.46667e-01 3.78439e-01 +H 1.68839e+00 -9.59684e-01 -1.48715e-01 1.27887e-01 6.40497e-01 2.58303e-01 +H 6.80200e-01 5.76102e-01 4.72562e-01 3.74165e-01 -2.68987e+00 2.05480e-01 +H 3.60649e-01 -9.70700e-01 1.10248e+00 -1.16207e-02 7.09574e-01 -1.98661e-01 +H 2.74232e+00 -1.79096e+00 -1.70569e+00 -6.83574e-01 2.07889e+00 4.64218e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.69179e+00 -1.33729e+00 -5.90613e-01 -1.44080e+00 -1.04555e-01 -1.92632e+00 +O 7.45230e-01 -5.70974e-01 4.95503e-01 -9.76480e-01 2.81920e+00 3.86136e-02 +H 3.49133e+00 -1.50713e+00 -8.79394e-02 5.65269e-01 -4.72639e-01 -4.81389e-01 +H 1.74781e+00 -1.09164e+00 1.09699e-02 1.48880e-01 -2.38277e-01 -5.82155e-01 +H 6.86197e-01 4.19075e-01 2.97181e-01 3.42112e-01 -1.82083e+00 3.21678e-01 +H -1.34146e-01 -7.75983e-01 8.59272e-01 4.92824e-01 -6.55233e-01 -1.17629e-01 +H 2.58283e+00 -1.63488e+00 -1.57435e+00 8.68128e-01 4.72354e-01 2.74715e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.75211e+00 -1.17932e+00 -5.49846e-01 4.38371e+00 -7.12206e-01 8.39830e-01 +O 8.56702e-01 -5.81610e-01 4.28573e-01 -1.06820e+00 3.66496e+00 1.24626e+00 +H 3.55640e+00 -1.48629e+00 -4.04696e-02 -1.13121e+00 4.70474e-01 -7.48657e-01 +H 1.91050e+00 -8.24780e-01 2.44550e-02 -1.00827e+00 -5.34916e-01 -4.63397e-01 +H 5.74228e-01 3.73872e-01 4.51981e-01 4.71529e-01 -1.23800e+00 1.78473e-02 +H 7.55800e-02 -1.09265e+00 4.67634e-01 -1.25673e+00 -1.32927e+00 1.60435e-02 +H 2.76805e+00 -1.57840e+00 -1.40986e+00 -3.90869e-01 -3.21227e-01 -9.07947e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.75306e+00 -1.20611e+00 -4.85707e-01 2.55633e+00 -2.21169e+00 -2.67362e+00 +O 6.48361e-01 -6.31364e-01 3.32289e-01 -1.23276e+00 1.69979e+00 6.84777e-01 +H 3.34841e+00 -1.83253e+00 -7.89023e-03 -5.96075e-01 7.62654e-01 2.41667e-01 +H 1.72425e+00 -9.14812e-01 2.02834e-02 -2.10351e-01 -4.54220e-01 -5.68311e-01 +H 3.84016e-01 2.77488e-01 6.17141e-01 6.40658e-01 -7.31861e-01 -3.64718e-01 +H -6.82769e-02 -1.20842e+00 6.09899e-01 9.76211e-02 -5.90010e-01 -1.27806e-02 +H 2.92351e+00 -1.56317e+00 -1.46743e+00 -1.25542e+00 1.52528e+00 2.69290e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.81453e+00 -1.12900e+00 -5.00067e-01 1.41952e+00 -1.96209e+00 3.63611e+00 +O 7.25516e-01 -6.55181e-01 4.37171e-01 -3.22275e-02 -2.40985e+00 5.11803e-02 +H 3.38565e+00 -1.82742e+00 -4.54452e-02 -9.51601e-01 1.34146e+00 -9.65326e-01 +H 1.78573e+00 -9.21682e-01 2.33761e-02 -5.63400e-01 2.55112e-01 -5.96070e-01 +H 5.47342e-01 2.59581e-01 5.00794e-01 -7.40110e-01 1.74711e+00 5.77442e-02 +H -2.16042e-02 -1.18866e+00 8.44273e-02 4.26326e-01 7.50683e-01 2.98447e-01 +H 3.06331e+00 -1.04425e+00 -1.38430e+00 4.41414e-01 2.77484e-01 -2.48202e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.83770e+00 -1.11177e+00 -4.42313e-01 8.15501e-01 1.08807e+00 -1.72172e+00 +O 5.98382e-01 -7.85471e-01 3.25389e-01 9.98903e-01 2.05310e+00 1.64860e+00 +H 3.58820e+00 -1.63368e+00 -1.18246e-01 -2.10495e-01 1.24037e-01 5.95598e-02 +H 1.79902e+00 -9.46189e-01 5.94594e-02 -4.70044e-01 -5.69374e-02 -3.49955e-01 +H 4.12769e-01 1.62997e-01 6.11995e-01 2.10839e-01 -1.63341e+00 -3.55601e-01 +H 3.56734e-02 -9.56836e-01 -4.11904e-01 -8.84646e-01 -3.67094e-01 -1.06693e+00 +H 3.09619e+00 -5.51672e-01 -1.25058e+00 -4.60071e-01 -1.20780e+00 1.78606e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.82187e+00 -1.05587e+00 -4.31890e-01 6.09541e+00 2.24221e+00 -2.68710e+00 +O 5.77475e-01 -8.19527e-01 3.06075e-01 -2.66539e+00 1.21175e+00 -1.31933e-01 +H 3.58795e+00 -1.31507e+00 1.61339e-01 -1.62250e+00 -6.17141e-02 -1.73600e-01 +H 1.90668e+00 -8.70163e-01 -1.28288e-01 -2.60789e+00 2.11887e-01 1.69970e+00 +H 3.26859e-01 -2.63681e-01 1.16738e+00 9.49067e-02 -1.69463e+00 -3.15607e+00 +H -1.73374e-01 -8.75422e-01 -4.59448e-01 2.23302e+00 5.85526e-01 3.28788e+00 +H 3.23466e+00 -2.04219e-01 -9.19137e-01 -1.52759e+00 -2.49514e+00 1.16112e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.85627e+00 -9.73134e-01 -4.58524e-01 -6.05739e-01 -5.39741e-01 -1.56787e-01 +O 6.49401e-01 -8.21583e-01 2.79020e-01 -4.96303e+00 -1.21161e+00 -3.88907e-01 +H 3.23653e+00 -1.61030e+00 1.94820e-01 6.04099e-01 1.21305e+00 -8.58971e-01 +H 1.80111e+00 -7.97714e-01 -2.07591e-01 -3.00064e-02 -3.56973e-01 3.09130e-01 +H 4.46835e-01 -7.37481e-01 1.27748e+00 1.52038e-01 -2.62830e-01 -2.41210e+00 +H -2.62514e-01 -1.19699e+00 -3.06500e-01 3.99951e+00 1.68590e+00 2.88906e+00 +H 3.29697e+00 -1.94555e-01 -8.36955e-01 8.43137e-01 -5.27821e-01 6.18641e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.90328e+00 -9.25809e-01 -3.74148e-01 2.21224e+00 -2.35452e+00 8.34539e-02 +O 5.96491e-01 -8.98336e-01 2.44047e-01 1.87096e+00 3.04901e-01 -1.47385e+00 +H 3.47913e+00 -1.60395e+00 7.78467e-02 -7.10952e-01 5.42903e-01 -6.85892e-01 +H 1.90583e+00 -1.08974e+00 -2.12603e-01 -8.07425e-01 1.04076e+00 1.10991e-01 +H 5.12404e-01 -1.24841e+00 1.07948e+00 1.12230e-01 -1.43691e+00 3.39462e+00 +H -2.85757e-01 -6.97503e-01 6.77327e-02 -2.33920e+00 8.28281e-01 -1.55167e+00 +H 3.31743e+00 -8.07876e-02 -2.05429e-01 -3.37640e-01 1.07452e+00 1.22368e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.85622e+00 -8.23511e-01 -3.52889e-01 -9.55176e-01 3.19764e+00 1.08327e-01 +O 5.64607e-01 -1.08643e+00 1.78552e-01 -3.57849e+00 2.01312e+00 -6.18976e-01 +H 3.45307e+00 -1.44874e+00 3.45284e-02 9.43265e-01 -5.12510e-01 5.82247e-01 +H 1.59891e+00 -8.70422e-01 7.51640e-02 1.29937e+00 -8.48889e-01 5.03750e-01 +H -1.89561e-02 -1.03465e+00 1.01563e+00 1.63622e+00 -3.10820e-02 -1.41352e+00 +H 1.86106e-01 -3.93478e-01 -4.86685e-01 2.65754e-01 -1.75416e+00 1.39861e+00 +H 3.09512e+00 1.25668e-01 -8.29623e-02 3.89056e-01 -2.06413e+00 -5.60490e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.83465e+00 -7.17994e-01 -3.27396e-01 -2.20039e+00 3.56790e+00 1.28260e+00 +O 6.05343e-01 -1.15582e+00 1.67925e-01 -2.43924e+00 2.33685e+00 -2.30478e-01 +H 3.51931e+00 -1.19565e+00 -6.29806e-01 3.28492e+00 -4.57336e+00 -2.18605e+00 +H 1.84339e+00 -9.08923e-01 1.34679e-01 -8.51608e-01 -8.75859e-01 1.03451e-01 +H -1.01638e-01 -9.06896e-01 8.72009e-01 1.97668e+00 -7.69306e-01 -1.16103e+00 +H 3.18365e-01 -5.61083e-01 -6.05918e-01 3.38986e-01 -1.42289e+00 1.25698e+00 +H 3.35101e+00 -2.86607e-03 1.85745e-02 -1.09300e-01 1.73646e+00 9.34593e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.90218e+00 -6.61831e-01 -2.27748e-01 -6.64518e-01 2.96817e+00 4.98580e+00 +O 5.65686e-01 -1.18187e+00 1.04533e-01 -3.58093e+00 8.12155e-01 1.38640e+00 +H 3.30060e+00 -9.87583e-01 -9.71439e-01 1.16983e+00 -1.46112e+00 -3.51077e+00 +H 1.83271e+00 -5.09253e-01 -1.96558e-02 1.87761e-01 -1.45247e+00 -7.75961e-01 +H -3.11254e-02 -1.07808e+00 1.00522e+00 2.13640e+00 -3.36684e-01 -3.39345e+00 +H -1.16055e-01 -1.18431e+00 -6.73819e-01 1.71677e+00 1.35082e-01 2.09254e+00 +H 3.55460e+00 -1.39972e-01 3.20827e-01 -9.65378e-01 -6.65083e-01 -7.84670e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.83299e+00 -5.71132e-01 -2.28210e-01 2.87736e+00 2.03946e-01 -3.34746e+00 +O 5.39393e-01 -1.21663e+00 8.92730e-02 1.44654e+00 3.11498e-01 1.29237e+00 +H 3.38611e+00 -6.58863e-01 -1.06753e+00 -1.22449e+00 7.74308e-02 1.32565e+00 +H 1.86354e+00 -7.65789e-01 -2.28189e-01 -1.83332e+00 -6.01192e-01 5.42227e-01 +H 2.79211e-01 -1.47661e+00 9.71183e-01 4.76881e-01 -9.39337e-03 8.89690e-01 +H -2.46941e-01 -1.40336e+00 -3.46452e-01 -2.15361e+00 -2.83261e-01 -2.21499e+00 +H 3.37779e+00 -3.74733e-01 5.11658e-01 4.10604e-01 3.00908e-01 1.51255e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.88306e+00 -5.63083e-01 -2.49914e-01 5.20773e-01 3.56315e+00 5.04539e-01 +O 5.67700e-01 -1.26519e+00 1.12725e-01 -2.38955e+00 6.88744e-01 -2.34343e+00 +H 3.11453e+00 -4.17261e-03 -1.11407e+00 -7.14181e-01 -1.55093e+00 2.51067e+00 +H 1.77485e+00 -7.33278e-01 -9.31735e-02 3.88373e-01 -7.09054e-01 -2.12324e-01 +H 2.07986e-01 -1.75781e+00 8.97272e-01 1.84385e-01 6.96812e-01 -1.24150e+00 +H -1.60603e-01 -1.07685e+00 -6.67805e-01 2.39652e+00 -9.84754e-01 3.35059e+00 +H 3.14152e+00 4.75451e-02 5.78522e-01 -3.86410e-01 -1.70401e+00 -2.56850e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.87745e+00 -6.15177e-01 -2.34315e-01 1.04419e-01 -2.24236e-01 -2.53687e+00 +O 5.82289e-01 -1.28744e+00 1.41067e-01 1.70684e+00 -1.00628e+00 3.71479e+00 +H 2.77836e+00 -7.70806e-02 -1.03520e+00 6.29115e-01 2.47489e-01 -1.23403e-01 +H 1.91699e+00 -9.65932e-01 -9.57878e-02 -1.00845e+00 -4.54115e-01 1.52833e+00 +H 2.94285e-01 -1.99955e+00 7.80517e-01 7.79234e-01 1.10831e+00 -6.37933e-01 +H -1.03769e-02 -1.38750e+00 -5.32963e-01 -2.52784e+00 -1.43895e-01 -3.22600e+00 +H 3.46562e+00 -1.92042e-01 3.74900e-01 3.16676e-01 4.72883e-01 1.28111e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.81389e+00 -5.10639e-01 -1.73511e-01 6.54896e+00 2.06232e+00 9.93594e-01 +O 6.27961e-01 -1.24915e+00 1.25625e-01 -1.30547e+00 -1.93530e+00 1.00774e+00 +H 3.13726e+00 -2.43700e-01 -1.02345e+00 -1.94142e-01 1.91024e-02 -1.45985e+00 +H 1.90580e+00 -7.14514e-01 -7.05032e-03 -4.31462e+00 -1.07356e+00 7.47050e-01 +H 3.95589e-01 -2.00961e+00 8.05303e-01 4.36797e-01 2.12534e+00 -2.48345e+00 +H 2.52094e-01 -1.40635e+00 -7.78442e-01 -5.03515e-02 -3.65383e-01 1.45184e+00 +H 3.34784e+00 4.13076e-02 4.66941e-01 -1.12123e+00 -8.32452e-01 -2.56800e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.86361e+00 -4.38243e-01 -2.74589e-01 -3.14940e+00 -1.70747e+00 -1.11787e-01 +O 5.35429e-01 -1.42657e+00 1.63228e-01 -4.00892e-01 1.88031e+00 -5.19790e+00 +H 3.24424e+00 -4.48490e-01 -1.14814e+00 5.61617e-01 1.05316e-01 -3.08558e-01 +H 1.71270e+00 -1.11738e+00 -4.60753e-02 -2.60127e-01 8.50190e-01 -7.49221e-01 +H 4.49202e-01 -1.83056e+00 9.39602e-01 -1.75258e-01 -2.62586e+00 5.71104e+00 +H -3.32794e-01 -1.71758e+00 -2.99421e-01 2.39634e+00 9.97688e-01 -8.17652e-02 +H 3.39658e+00 -9.18843e-02 4.16477e-01 1.02770e+00 4.99894e-01 7.38157e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.76832e+00 -3.13135e-01 -2.40888e-01 2.24116e+00 -2.24603e+00 -2.88699e+00 +O 7.25792e-01 -1.43739e+00 1.11126e-01 -1.87436e+00 -5.26857e-01 1.90592e-01 +H 3.51100e+00 -7.47979e-01 -9.05022e-01 -2.61134e+00 2.13333e+00 2.71267e+00 +H 1.50406e+00 -8.29457e-01 -2.29195e-01 1.26610e+00 3.24691e-01 8.05615e-01 +H 5.72533e-01 -1.50152e+00 1.06946e+00 1.07658e+00 -1.52423e-01 3.91571e-01 +H -1.29865e-01 -1.07549e+00 -1.32422e-01 -6.61668e-01 1.41084e-01 -1.02746e+00 +H 3.04990e+00 4.91623e-01 1.92550e-01 5.63439e-01 3.26155e-01 -1.86063e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.68037e+00 -3.32098e-01 -2.88702e-01 1.74231e+00 2.56405e+00 2.24348e-01 +O 7.79567e-01 -1.59921e+00 1.47588e-01 -1.37044e+00 -7.28526e-01 3.07300e+00 +H 3.64320e+00 -5.11590e-01 -2.53994e-01 -5.07890e-01 -5.44693e-01 -1.07038e-02 +H 1.85347e+00 -1.07355e+00 1.94556e-01 -7.74836e-01 4.72538e-01 -5.14458e-01 +H 2.35115e-01 -1.71991e+00 1.01619e+00 1.75058e+00 -8.28744e-02 -1.70971e+00 +H 1.69604e-01 -1.04771e+00 -3.39418e-01 -2.28828e-01 4.60207e-01 -9.85284e-01 +H 2.68052e+00 6.82578e-01 -1.62176e-01 -6.10957e-01 -2.14075e+00 -7.70762e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.73866e+00 -2.46585e-01 -3.85707e-01 -9.85554e-01 3.33042e+00 7.57969e-01 +O 7.07269e-01 -1.63977e+00 2.30160e-01 4.55435e+00 1.08405e+00 1.65969e+00 +H 3.50118e+00 -6.25794e-01 1.25951e-01 -7.74149e-01 4.65323e-01 -2.64579e-01 +H 1.77905e+00 -5.76179e-01 -4.90876e-02 7.53395e-01 -1.32468e+00 -9.64460e-02 +H 3.10701e-01 -1.57808e+00 1.07657e+00 -1.24414e+00 -9.17638e-02 1.00583e+00 +H 1.41922e-01 -1.67569e+00 -4.68747e-01 -3.16194e+00 -3.59294e-01 -2.73227e+00 +H 2.67298e+00 8.11650e-01 -2.82786e-01 8.58071e-01 -3.10410e+00 -3.30179e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.70789e+00 -2.20244e-01 -3.91576e-01 -2.53391e-01 -1.52486e+00 -1.27577e-01 +O 7.71821e-01 -1.60536e+00 2.13421e-01 1.20648e+00 3.77498e+00 2.84451e+00 +H 3.44137e+00 -6.32106e-01 7.12710e-02 9.83859e-01 6.84056e-01 9.20081e-02 +H 1.88511e+00 -9.22907e-01 -1.50204e-01 -1.10426e+00 1.03208e+00 -1.94975e-01 +H 2.75018e-01 -1.30961e+00 1.04070e+00 7.88129e-01 -8.95693e-01 -1.72939e+00 +H 4.18756e-01 -2.35013e+00 -1.72412e-01 -1.44772e+00 -2.72358e+00 -1.22911e+00 +H 2.71140e+00 7.49804e-01 -4.64765e-01 -1.73187e-01 -3.47006e-01 3.44595e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.71633e+00 -1.84058e-01 -4.65505e-01 2.01494e+00 -5.33458e+00 -7.17747e-01 +O 6.90300e-01 -1.63548e+00 3.68714e-01 2.40298e-01 -3.45860e+00 -4.79538e-01 +H 3.59035e+00 -4.37637e-01 -1.38569e-01 5.41025e-01 3.84837e-01 -6.88289e-02 +H 2.07203e+00 -8.33469e-01 -9.22907e-02 -1.88682e+00 -1.77123e-01 5.83063e-01 +H 1.77858e-01 -1.75730e+00 1.22534e+00 9.88251e-01 1.61994e-01 -1.45097e+00 +H 7.87624e-01 -2.62487e+00 -4.35702e-02 -6.30063e-01 3.39443e+00 1.61395e+00 +H 2.54063e+00 6.88772e-01 -4.15475e-01 -1.26764e+00 5.02901e+00 5.20127e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.70302e+00 -2.06175e-01 -5.66481e-01 -7.70652e+00 8.81402e-01 -1.03266e+00 +O 7.61801e-01 -1.64877e+00 4.18162e-01 1.16817e+00 -3.77875e+00 -2.74444e-01 +H 3.55776e+00 -2.03083e-01 -4.26755e-01 7.43971e+00 -8.76803e-01 1.66366e+00 +H 2.01966e+00 -7.57266e-01 6.88797e-02 1.51080e-01 8.60322e-02 -7.52366e-01 +H 2.86633e-01 -1.45596e+00 1.21252e+00 -6.80604e-01 7.66708e-01 1.00908e+00 +H 7.76538e-01 -2.72264e+00 5.19754e-01 3.08969e-01 3.71310e+00 -8.05057e-01 +H 2.50041e+00 7.42911e-01 -7.60559e-01 -6.80759e-01 -7.91691e-01 1.91753e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.67531e+00 -1.77516e-01 -6.36416e-01 2.09210e+00 8.69805e-01 -4.38616e-01 +O 8.39465e-01 -1.56858e+00 5.08136e-01 9.86800e-01 -2.60715e+00 -4.21231e-01 +H 3.69157e+00 -2.49623e-01 -4.43964e-01 -2.74873e+00 3.22449e-01 -5.34545e-01 +H 2.01801e+00 -8.23334e-01 -1.50808e-01 -4.31741e-01 7.04406e-02 6.33618e-02 +H 4.81313e-01 -1.09161e+00 1.22418e+00 -8.71744e-01 1.41240e+00 1.39824e+00 +H 7.92582e-01 -2.50687e+00 8.89953e-01 4.01914e-01 1.62261e+00 -1.22870e+00 +H 2.37043e+00 6.35100e-01 -1.16556e+00 5.71475e-01 -1.69051e+00 1.16146e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.57933e+00 -2.86281e-01 -7.05584e-01 2.22873e+00 -2.03944e-01 1.47226e+00 +O 8.82295e-01 -1.56400e+00 5.15414e-01 -8.19053e-01 4.23318e-01 1.92192e-01 +H 3.58656e+00 -2.03363e-01 -2.49589e-01 -4.05895e+00 1.44762e-01 -2.39367e+00 +H 1.80851e+00 -9.41723e-01 -1.07553e-01 4.19527e-01 7.81354e-01 -3.51113e-01 +H 1.57943e-01 -1.19802e+00 1.03662e+00 -2.22979e-01 1.52948e+00 -5.52303e-01 +H 8.99773e-01 -2.35599e+00 1.02755e+00 1.32535e+00 -1.87155e+00 1.17283e-02 +H 2.29594e+00 2.43729e-01 -1.51867e+00 1.12738e+00 -8.03469e-01 1.62093e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.52790e+00 -3.21215e-01 -7.07931e-01 -1.13546e+00 -3.67575e-01 -3.72352e-01 +O 8.82612e-01 -1.58172e+00 5.32750e-01 -3.68974e+00 2.51988e+00 8.27633e-01 +H 3.30730e+00 -1.24069e-01 -2.20958e-01 1.32385e+00 6.13375e-01 2.15727e-01 +H 1.57589e+00 -1.01144e+00 1.25661e-01 1.73418e+00 7.81091e-01 -1.43001e+00 +H 2.82811e-01 -1.06914e+00 1.13967e+00 5.51490e-01 -4.86168e-01 -6.99664e-01 +H 1.03476e+00 -2.40866e+00 8.95766e-01 1.09891e+00 -2.93402e+00 1.02496e+00 +H 2.49916e+00 1.60878e-01 -1.54983e+00 1.16630e-01 -1.26591e-01 4.33771e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.60061e+00 -3.75916e-01 -7.06230e-01 -2.25738e-01 1.94796e+00 -2.36572e+00 +O 8.72142e-01 -1.39779e+00 5.42993e-01 -1.60944e+00 1.97411e-01 3.46506e+00 +H 3.36769e+00 1.57253e-01 -4.32533e-01 -1.34149e-01 -4.25309e-01 5.00397e-01 +H 1.70129e+00 -8.45194e-01 2.13174e-03 1.98300e-01 2.35786e-01 2.76915e-01 +H 2.64559e-01 -8.54288e-01 1.17743e+00 1.10195e+00 -5.40046e-01 -2.07731e+00 +H 1.21643e+00 -1.99712e+00 1.26048e+00 2.07741e-01 6.15695e-03 -1.24504e+00 +H 2.25096e+00 1.76091e-01 -1.48970e+00 4.61253e-01 -1.42200e+00 1.44575e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.56381e+00 -4.26278e-01 -7.29937e-01 -1.92409e+00 -3.70383e+00 5.63596e-01 +O 9.06258e-01 -1.45658e+00 5.82972e-01 1.17202e-01 -1.81811e+00 2.57826e-01 +H 3.23871e+00 3.69520e-02 -3.20306e-01 2.05827e+00 1.47649e+00 1.31334e+00 +H 1.65225e+00 -1.23508e+00 -2.76791e-01 2.72889e-01 1.58878e+00 1.61981e+00 +H 2.11141e-01 -9.42129e-01 9.96947e-01 -2.40538e-01 7.69701e-01 -4.02387e-01 +H 1.08569e+00 -2.19496e+00 1.19046e+00 1.71768e-01 -1.43702e-03 -4.22080e-01 +H 2.27706e+00 -6.79280e-02 -1.51612e+00 -4.55535e-01 1.68830e+00 -2.93002e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.63557e+00 -4.53197e-01 -7.71617e-01 8.97502e-01 2.30820e+00 -2.02208e-01 +O 9.06291e-01 -1.37791e+00 6.08993e-01 -2.10813e+00 1.38621e+00 -6.98939e-01 +H 3.20954e+00 3.39518e-01 -4.02047e-01 -1.69186e+00 -2.21279e+00 -1.43500e+00 +H 1.59879e+00 -8.96931e-01 5.21196e-02 1.52297e+00 9.75711e-01 -1.41044e+00 +H -1.15626e-02 -1.21304e+00 7.52622e-01 -1.33803e+00 1.29470e+00 -6.06761e-01 +H 1.06119e+00 -2.06983e+00 1.15620e+00 2.04976e+00 -3.71341e+00 2.56678e+00 +H 2.39705e+00 -2.82302e-01 -1.73664e+00 6.67861e-01 -3.84905e-02 1.78659e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.64252e+00 -4.59193e-01 -7.12509e-01 -7.80475e-01 -1.12676e+00 -1.40913e+00 +O 7.93930e-01 -1.34962e+00 5.93671e-01 -8.91653e-01 -1.10867e+00 3.67257e+00 +H 3.21983e+00 2.83614e-01 -4.40488e-01 -4.18205e-01 -3.92412e-01 -6.81800e-01 +H 1.75678e+00 -8.10418e-01 -8.73168e-02 1.89157e-01 5.41831e-01 2.81390e-01 +H 1.56144e-01 -9.46068e-01 1.34223e+00 2.06123e+00 -7.55638e-01 -2.65300e+00 +H 1.17035e+00 -2.16114e+00 1.10171e+00 -8.12101e-01 1.69162e+00 -1.34654e+00 +H 2.55404e+00 -7.13468e-01 -1.70000e+00 6.52138e-01 1.14995e+00 2.13653e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.67781e+00 -4.54198e-01 -7.51726e-01 -3.52404e-01 3.30083e-02 6.95884e-01 +O 7.92385e-01 -1.37253e+00 6.26706e-01 2.42970e-01 4.60624e+00 -2.88106e+00 +H 2.91815e+00 4.84806e-01 -8.46800e-01 -1.21085e-01 -4.74006e-01 -2.67940e-02 +H 1.68158e+00 -9.32184e-01 1.00951e-01 -5.66594e-01 2.26912e-01 -2.09514e-01 +H 2.89878e-01 -8.18799e-01 1.23129e+00 -5.01644e-02 1.35334e-01 3.48043e-01 +H 9.91719e-01 -2.18258e+00 9.38504e-01 8.27349e-01 -4.64754e+00 2.15870e+00 +H 2.88322e+00 -9.25118e-01 -1.56741e+00 1.98790e-02 1.20041e-01 -8.52490e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.80233e+00 -5.09900e-01 -7.63604e-01 -2.07784e+00 -3.63832e+00 2.80443e+00 +O 6.67791e-01 -1.32410e+00 6.12668e-01 3.48568e+00 -5.85894e+00 -1.50263e+00 +H 3.06906e+00 3.46615e-01 -6.46427e-01 1.13213e+00 3.75731e+00 1.32799e+00 +H 1.61657e+00 -1.02234e+00 -6.73749e-02 -7.58532e-01 4.55064e-01 1.12800e+00 +H 1.98531e-01 -7.32885e-01 1.13344e+00 -1.27519e+00 2.21945e+00 1.70375e+00 +H 7.31204e-01 -2.30887e+00 1.11520e+00 -1.64479e-01 3.91908e+00 -1.94285e+00 +H 2.75322e+00 -5.51213e-01 -1.67288e+00 -3.41802e-01 -8.53679e-01 -3.51878e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.70989e+00 -4.73763e-01 -7.45788e-01 7.44883e-01 -6.19205e-01 -1.42173e+00 +O 7.35597e-01 -1.24068e+00 6.23099e-01 -2.47708e+00 -1.10278e-01 3.04567e+00 +H 3.01304e+00 4.77482e-01 -9.19794e-01 -4.34145e-01 -2.26844e+00 -6.54522e-02 +H 1.40406e+00 -1.01812e+00 -1.27744e-01 1.02855e+00 4.84944e-01 5.33221e-01 +H 1.19359e-01 -4.66134e-01 9.57716e-01 1.82703e+00 -2.07885e+00 -1.01939e+00 +H 8.67524e-01 -1.96157e+00 1.37987e+00 6.17888e-02 2.14615e+00 -2.46364e+00 +H 3.13525e+00 -1.16568e+00 -1.38257e+00 -7.50972e-01 2.44570e+00 1.39128e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.79828e+00 -6.05971e-01 -6.38669e-01 -2.50011e+00 9.42329e-02 3.12791e+00 +O 7.30883e-01 -1.20226e+00 4.95139e-01 3.92968e-01 6.60848e-01 -1.11783e+00 +H 3.09279e+00 1.87445e-01 -9.97728e-01 2.78269e-01 2.88609e+00 -7.54028e-01 +H 1.78470e+00 -9.28854e-01 -1.07893e-01 -5.19747e-01 1.15039e+00 2.46526e-01 +H 2.56898e-01 -6.10742e-01 1.09200e+00 5.91905e-02 6.22932e-01 -1.82675e-01 +H 9.12210e-01 -1.95424e+00 1.02167e+00 1.95593e-01 -1.75323e+00 9.66784e-01 +H 3.21057e+00 -1.25465e+00 -1.09722e+00 2.09381e+00 -3.66114e+00 -2.28675e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.74608e+00 -6.98171e-01 -6.25969e-01 1.13072e+00 -1.15666e+00 1.06957e-01 +O 7.39594e-01 -1.12120e+00 4.95629e-01 -2.10686e+00 7.78414e+00 -9.25378e-01 +H 2.91608e+00 -4.73698e-02 -1.26662e+00 2.26858e-01 2.27983e+00 -1.19721e+00 +H 1.79604e+00 -5.89484e-01 2.55030e-02 -2.74174e-01 -2.08329e+00 -4.65768e-01 +H 1.85481e-01 -4.68671e-01 1.08636e+00 1.31214e+00 -1.88793e+00 -1.56887e+00 +H 8.04346e-01 -1.88501e+00 9.33764e-01 5.66538e-01 -5.00380e+00 2.89821e+00 +H 3.07282e+00 -1.49640e+00 -1.11510e+00 -8.55264e-01 6.78514e-02 1.15209e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.77158e+00 -6.92529e-01 -5.50818e-01 1.37068e+00 3.13945e+00 -8.69360e-01 +O 6.77880e-01 -1.18004e+00 5.05610e-01 -3.47861e-01 -2.26926e+00 -4.37316e-01 +H 2.68175e+00 1.07754e-01 -1.11527e+00 8.12541e-01 1.02671e-01 1.03941e-01 +H 1.87251e+00 -6.97972e-01 -1.55977e-01 -1.55068e+00 -1.79428e+00 1.35683e+00 +H 2.77258e-01 -5.85944e-01 1.07077e+00 -1.22128e+00 2.98486e+00 1.67771e+00 +H 2.81083e-01 -1.97208e+00 9.24480e-01 8.12620e-01 -3.59826e-01 -9.30371e-01 +H 2.90082e+00 -1.38180e+00 -1.17947e+00 1.23935e-01 -1.80363e+00 -9.01453e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.92622e+00 -6.90275e-01 -5.71959e-01 -7.73546e-01 1.09635e+00 -9.02956e-01 +O 5.91068e-01 -1.09550e+00 4.84929e-01 6.57329e-01 9.50933e-01 -5.19004e-01 +H 2.98082e+00 2.07712e-01 -1.07930e+00 -2.25292e-01 -2.29222e+00 1.21250e+00 +H 1.76681e+00 -9.93182e-01 -1.00384e-01 2.57508e-01 8.28365e-01 9.33831e-02 +H 5.15900e-02 -3.97536e-01 9.50026e-01 1.05675e+00 -7.35205e-01 -7.18191e-01 +H 4.49556e-01 -1.92665e+00 9.34405e-01 -1.17115e-01 -5.19251e-01 3.05901e-01 +H 3.49111e+00 -1.35055e+00 -1.05462e+00 -8.55698e-01 6.71048e-01 5.28422e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.96292e+00 -6.78657e-01 -5.62115e-01 -2.95378e+00 -2.21020e+00 4.23221e-01 +O 5.21844e-01 -1.17113e+00 4.14509e-01 3.26610e+00 6.66279e+00 -1.77985e+00 +H 3.39223e+00 1.31715e-01 -5.35327e-01 1.30483e+00 2.47767e+00 1.21188e-01 +H 1.61189e+00 -1.02670e+00 1.19593e-01 -1.31715e+00 -4.38270e-01 -1.37608e-01 +H 3.34243e-01 -2.17023e-01 8.58830e-01 -1.94448e-01 -3.60569e+00 -6.96251e-01 +H 3.27567e-01 -1.97180e+00 8.19736e-01 -8.68754e-01 -2.25948e+00 2.09547e+00 +H 3.61308e+00 -1.36559e+00 -5.31161e-01 7.63206e-01 -6.26815e-01 -2.61480e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.87553e+00 -5.93743e-01 -5.75162e-01 2.37271e+00 -3.87777e-01 8.63473e-01 +O 6.17099e-01 -1.18644e+00 3.77543e-01 -3.63120e+00 4.01449e+00 1.13089e+00 +H 3.18825e+00 2.97875e-01 -3.28354e-01 -3.59843e-01 -1.39643e-01 -3.47156e-01 +H 1.44001e+00 -9.25001e-01 2.26751e-02 4.10923e+00 3.35558e-01 -1.90797e+00 +H 3.71011e-01 -4.50307e-01 1.02420e+00 -1.67767e-01 -1.64186e+00 -6.00367e-01 +H 5.52852e-01 -2.05153e+00 6.77004e-01 -2.02472e-01 -2.88291e+00 1.33589e+00 +H 3.74690e+00 -1.10623e+00 -4.22827e-01 -2.12067e+00 7.02187e-01 -4.74699e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.76442e+00 -6.24954e-01 -5.71084e-01 3.16388e+00 1.39444e+00 -6.98614e-01 +O 5.94933e-01 -1.19645e+00 3.89457e-01 1.97783e+00 -3.01855e-01 -4.59346e+00 +H 3.07295e+00 3.42627e-01 -6.58028e-01 -1.19434e+00 -1.81414e+00 2.86106e-01 +H 1.64843e+00 -9.61194e-01 -1.64524e-02 -1.52987e-01 -6.19473e-01 -1.91373e-01 +H 4.74101e-01 -7.60478e-01 1.15093e+00 -9.55531e-01 2.84029e+00 4.80635e+00 +H 2.32438e-01 -2.05344e+00 4.79864e-01 -3.79878e-01 -1.94527e+00 -1.83925e-01 +H 3.66340e+00 -1.10081e+00 -7.20688e-01 -2.45893e+00 4.46054e-01 5.74927e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.82298e+00 -5.49299e-01 -5.84584e-01 3.19042e+00 9.09398e-01 -2.26566e+00 +O 6.16039e-01 -1.19802e+00 4.92916e-01 -6.26354e+00 -3.93561e+00 1.47345e+00 +H 3.17276e+00 2.91234e-01 -1.12453e+00 -1.50604e+00 -2.56535e+00 1.90777e+00 +H 1.49958e+00 -1.10306e+00 2.76602e-01 4.97898e+00 1.09248e+00 -1.32618e+00 +H 4.15588e-01 -1.23578e+00 1.46458e+00 5.45052e-01 6.49238e-01 -4.60326e-01 +H 2.94412e-01 -2.16331e+00 2.19249e-01 8.24545e-01 2.49829e+00 9.73234e-02 +H 3.58552e+00 -1.20365e+00 -7.75720e-01 -1.76941e+00 1.35149e+00 5.73575e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.81631e+00 -4.77203e-01 -5.49256e-01 -6.38350e-01 1.92396e+00 -2.02295e+00 +O 6.79234e-01 -1.28175e+00 5.14714e-01 1.08452e+00 2.23353e+00 -1.01261e+01 +H 2.77749e+00 1.58446e-01 -1.35090e+00 -3.84087e-01 -1.06314e+00 2.08173e+00 +H 1.61863e+00 -9.04227e-01 1.91145e-01 2.64327e-03 2.31162e-01 -6.92407e-02 +H 6.60585e-01 -1.51103e+00 1.33420e+00 -3.41448e-01 -2.78743e+00 8.73752e+00 +H 5.19468e-01 -2.01016e+00 -1.42831e-01 -3.97409e-01 3.89956e-01 1.11297e+00 +H 3.51092e+00 -1.04768e+00 -8.60638e-01 6.74057e-01 -9.28090e-01 2.86184e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.66435e+00 -3.95084e-01 -5.81089e-01 6.10724e-01 -2.51302e-01 -5.16315e-01 +O 7.78397e-01 -1.40727e+00 4.24017e-01 -6.88963e-01 -1.11342e+00 3.17528e+00 +H 2.44338e+00 3.68633e-01 -1.17370e+00 5.72425e-01 -9.29453e-01 2.54233e-01 +H 1.81068e+00 -9.59642e-01 -2.79002e-01 -3.95232e-01 3.57972e-01 3.03431e-01 +H 9.33688e-01 -1.59664e+00 1.43236e+00 -3.16353e-01 5.80341e-01 -2.77772e+00 +H -1.30553e-01 -1.73397e+00 2.53194e-01 7.40134e-01 2.53677e-01 -2.27657e-01 +H 3.37613e+00 -1.01454e+00 -8.87605e-01 -5.22738e-01 1.10215e+00 -2.11332e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.62222e+00 -3.38418e-01 -5.50236e-01 1.57420e-02 3.61903e+00 -2.29365e+00 +O 9.46950e-01 -1.48286e+00 4.60229e-01 -4.81562e+00 -7.52288e-01 4.06308e+00 +H 2.33543e+00 3.30754e-01 -1.30579e+00 7.77098e-01 -2.01492e+00 2.26387e+00 +H 1.86935e+00 -8.67869e-01 2.93067e-02 -8.96742e-01 3.50915e-01 -3.19297e-02 +H 7.98864e-01 -1.63285e+00 1.50600e+00 1.01075e+00 3.93950e-01 -3.31719e+00 +H -1.82270e-02 -1.18593e+00 2.12294e-01 2.62980e+00 -6.94217e-01 1.75054e-01 +H 3.21182e+00 -9.73435e-01 -9.12345e-01 1.27892e+00 -9.02453e-01 -8.59137e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.68440e+00 -2.57442e-01 -5.98588e-01 -8.59013e-01 7.87899e-01 -2.04721e+00 +O 7.88187e-01 -1.59052e+00 5.09350e-01 5.47698e+00 -6.30347e-01 1.05892e+00 +H 2.53237e+00 4.64347e-01 -1.30099e+00 1.93719e-02 -9.09253e-01 1.81809e+00 +H 1.49902e+00 -9.84288e-01 1.58040e-02 1.92553e-01 4.49955e-02 -5.96393e-01 +H 9.97486e-01 -1.40280e+00 1.44095e+00 -2.68009e-01 -3.58668e-01 4.01317e-01 +H -5.00540e-02 -1.33412e+00 3.36984e-01 -4.92315e+00 1.39366e+00 -1.05720e+00 +H 3.07817e+00 -9.08421e-01 -1.20026e+00 3.61289e-01 -3.28258e-01 4.22547e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.71842e+00 -2.88827e-01 -6.42127e-01 -5.38981e-02 -6.04943e+00 6.81894e-01 +O 8.10237e-01 -1.56006e+00 5.28315e-01 -2.33892e-02 3.45594e-01 -1.04355e+00 +H 2.68808e+00 5.92446e-01 -7.24193e-01 -2.96209e-01 5.40872e+00 -3.70079e-01 +H 1.76020e+00 -9.02301e-01 8.82255e-02 -5.16304e-01 -1.50561e-01 -9.93888e-01 +H 7.74747e-01 -1.78958e+00 1.43208e+00 1.39051e+00 -3.95172e-01 2.34497e+00 +H -1.62516e-01 -1.62243e+00 4.13334e-01 4.78807e-01 8.30190e-01 -1.61946e+00 +H 3.34106e+00 -6.39684e-01 -1.33225e+00 -9.79503e-01 1.06943e-02 1.00006e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.66080e+00 -3.05498e-01 -5.88698e-01 -1.96324e+00 -4.07109e+00 -2.59812e+00 +O 8.30701e-01 -1.48713e+00 5.61428e-01 -1.10319e+00 -6.83145e-01 -2.89937e-02 +H 2.98860e+00 5.43451e-01 -4.42726e-01 7.30940e-01 2.73137e+00 4.66134e-01 +H 1.73312e+00 -6.97094e-01 -1.07212e-01 6.64485e-01 9.04003e-02 -1.45970e-02 +H 1.08505e+00 -2.35170e+00 8.72319e-01 1.77007e+00 -4.68094e-01 6.09593e-01 +H -7.59131e-02 -1.81244e+00 4.06488e-01 -3.86210e-01 1.54430e+00 -6.82907e-01 +H 2.63641e+00 -5.55912e-01 -1.58756e+00 2.87088e-01 8.56224e-01 2.24886e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.63088e+00 -3.61498e-01 -6.10848e-01 1.56695e+00 3.25191e+00 -1.58322e+00 +O 8.74657e-01 -1.41365e+00 5.42939e-01 -4.96684e+00 -4.11783e+00 -4.16196e-01 +H 3.02359e+00 5.45031e-01 -2.87127e-01 -1.10324e+00 -2.59052e+00 -7.20810e-01 +H 1.64794e+00 -1.05730e+00 7.93213e-02 2.58749e+00 1.39777e+00 -1.11325e+00 +H 1.05552e+00 -2.25264e+00 1.07135e+00 -2.89220e-02 1.26921e+00 -5.91491e-01 +H 2.30140e-01 -1.75019e+00 -2.49722e-01 1.69676e+00 1.12955e+00 2.63140e+00 +H 2.55185e+00 -2.31151e-01 -1.60826e+00 2.47791e-01 -3.40139e-01 1.79359e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.59280e+00 -2.90414e-01 -5.86352e-01 -1.95556e-01 -3.85524e+00 3.68483e+00 +O 8.31895e-01 -1.46835e+00 4.91107e-01 2.56721e+00 2.79930e-01 2.46039e+00 +H 3.32844e+00 -1.22626e-01 1.99583e-02 -1.67202e-01 3.07925e-01 -3.92005e-01 +H 1.45084e+00 -9.51468e-01 -1.81492e-01 9.67119e-01 3.29012e-01 -3.00530e-01 +H 1.26713e+00 -2.20735e+00 9.50966e-01 1.47335e+00 5.09490e-01 3.31540e-01 +H 8.33288e-02 -1.94915e+00 3.61376e-01 -4.74239e+00 -1.19140e+00 -2.07544e+00 +H 2.51969e+00 2.94176e-01 -1.24987e+00 9.73889e-02 3.62031e+00 -3.70885e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.62980e+00 -3.69830e-01 -6.30980e-01 -2.70025e+00 3.18619e+00 -4.53416e+00 +O 8.52100e-01 -1.54482e+00 4.85313e-01 4.91183e+00 1.24354e+00 1.91362e+00 +H 3.36315e+00 3.42590e-02 -2.13679e-01 1.44387e+00 5.21563e-01 1.32161e+00 +H 1.81823e+00 -8.84716e-01 -7.10420e-02 -1.67041e-01 -6.74485e-02 3.47084e-01 +H 9.92972e-01 -2.03557e+00 1.30327e+00 -6.44370e-01 -1.88862e-01 -2.47301e-01 +H 8.43581e-02 -1.62511e+00 3.71788e-02 -4.20100e+00 -9.64482e-01 -1.72868e+00 +H 2.25454e+00 4.74635e-01 -1.32875e+00 1.35688e+00 -3.73044e+00 2.92782e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.65698e+00 -2.25870e-01 -6.82447e-01 1.86004e+00 -5.75349e+00 3.80899e+00 +O 7.88453e-01 -1.59280e+00 5.00635e-01 -3.78621e-01 1.27991e+00 -2.56443e+00 +H 3.48670e+00 -4.56179e-02 -1.90641e-01 -4.40089e-01 -2.38554e-01 -2.09050e-01 +H 1.94489e+00 -9.10396e-01 -1.44871e-01 -1.76189e-01 1.16670e+00 -5.51600e-01 +H 7.72965e-01 -2.01597e+00 1.32600e+00 1.58516e-01 -9.66082e-01 1.91266e+00 +H -1.45995e-01 -1.57884e+00 1.76875e-01 1.15770e+00 5.69481e-02 2.08001e-01 +H 2.40302e+00 5.07499e-01 -1.10958e+00 -2.18140e+00 4.45454e+00 -2.60447e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.63490e+00 -1.93921e-01 -5.60657e-01 3.72788e+00 1.81818e+00 4.07588e-02 +O 8.82926e-01 -1.57432e+00 4.74659e-01 -1.80863e+00 -1.34094e+00 1.10072e+00 +H 3.21843e+00 -1.44254e-01 2.27701e-01 1.26868e+00 1.08110e+00 -7.74644e-01 +H 2.08807e+00 -8.09606e-01 -3.18959e-02 -4.38172e+00 -8.53427e-01 -6.89741e-01 +H 9.86530e-01 -2.23672e+00 1.19169e+00 3.68397e-01 4.39958e-01 -4.38243e-01 +H -1.12780e-01 -1.66809e+00 3.40660e-01 1.83022e+00 6.95627e-01 -3.17529e-01 +H 2.59630e+00 7.27153e-01 -1.00235e+00 -1.00489e+00 -1.84049e+00 1.07872e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.58313e+00 -2.72742e-01 -5.56854e-01 2.54198e+00 -1.59586e+00 3.15467e+00 +O 9.06460e-01 -1.52918e+00 4.25426e-01 -1.99194e+00 -2.06786e+00 1.16907e+00 +H 3.22936e+00 1.71712e-01 1.10290e-01 -1.89702e+00 8.97633e-03 -2.21321e+00 +H 1.75976e+00 -8.10071e-01 -5.21514e-02 1.06905e+00 -8.66199e-01 6.15430e-01 +H 9.90127e-01 -2.35101e+00 9.61394e-01 8.19989e-01 8.49911e-01 -1.73091e-01 +H 5.16698e-02 -1.71368e+00 1.30073e-02 -1.44549e-01 6.17966e-01 -4.17871e-01 +H 1.98451e+00 1.01778e-01 -1.14680e+00 -3.97645e-01 3.05314e+00 -2.13512e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.61146e+00 -3.00130e-01 -5.62383e-01 1.63908e+00 -4.07455e-02 3.40282e+00 +O 8.98770e-01 -1.54161e+00 4.29858e-01 -4.51680e+00 -8.25952e-01 -1.43354e+00 +H 3.32833e+00 1.97698e-01 1.25221e-02 -2.22388e+00 -1.09307e+00 -1.60926e+00 +H 1.60245e+00 -6.24237e-01 -1.07380e-01 1.85503e+00 -1.54808e+00 1.03490e+00 +H 1.09052e+00 -2.46327e+00 8.15208e-01 -3.35918e-01 1.88775e+00 -1.03121e+00 +H -7.05760e-02 -1.53641e+00 -9.47856e-02 3.57295e+00 -5.75573e-01 2.36859e+00 +H 2.31431e+00 1.89560e-01 -1.27806e+00 9.49451e-03 2.19578e+00 -2.73232e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.66807e+00 -2.14025e-01 -5.40709e-01 9.35783e-02 -7.90817e-01 1.46706e+00 +O 7.83240e-01 -1.54815e+00 4.40908e-01 8.64083e+00 -1.93535e+00 3.96623e+00 +H 3.39604e+00 -5.67737e-02 1.27587e-01 -9.48883e-01 3.65035e-01 -1.57186e+00 +H 1.69609e+00 -9.35829e-01 9.36629e-03 -5.93665e-01 2.20817e-01 -6.99669e-01 +H 9.76364e-01 -2.48688e+00 7.94315e-01 -2.09505e-01 2.07152e+00 -7.60220e-01 +H -1.22943e-02 -1.54901e+00 1.14647e-01 -7.26454e+00 4.14750e-01 -3.34975e+00 +H 2.60871e+00 4.15534e-01 -1.29250e+00 2.82181e-01 -3.45964e-01 9.48229e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.73283e+00 -2.74287e-01 -5.72267e-01 -5.20296e+00 -3.98378e+00 -3.70382e+00 +O 7.72723e-01 -1.52211e+00 4.17655e-01 -3.13445e+00 2.03004e+00 -4.22575e-01 +H 3.20648e+00 2.19121e-01 -1.80525e-02 3.21332e+00 3.53416e+00 3.79972e+00 +H 1.70469e+00 -7.17614e-01 -1.31185e-01 8.51260e-01 -1.74926e-01 -1.13863e-01 +H 1.03162e+00 -2.39419e+00 6.12944e-01 8.29272e-01 -1.88735e+00 3.81805e-01 +H -2.75638e-01 -1.54819e+00 4.69810e-01 3.18338e+00 5.56572e-01 -3.65250e-01 +H 2.58214e+00 1.72962e-01 -1.42970e+00 2.60172e-01 -7.46230e-02 4.24041e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.71721e+00 -2.62770e-01 -4.79739e-01 -2.22096e-01 -1.64241e+00 2.32525e+00 +O 7.88067e-01 -1.50318e+00 4.28654e-01 1.61610e+00 -1.86657e-01 1.68987e+00 +H 2.97548e+00 3.98944e-01 1.70240e-01 2.79201e-01 6.14789e-01 -5.08080e-01 +H 1.68431e+00 -9.45865e-01 2.24017e-01 2.79613e-01 -5.03174e-02 -1.30686e+00 +H 7.78718e-01 -2.44604e+00 4.99622e-01 7.78136e-01 -1.34607e+00 3.02993e-01 +H -1.99606e-02 -1.29057e+00 4.72903e-02 -2.45903e+00 1.46247e+00 -1.34776e+00 +H 2.31817e+00 9.96727e-02 -1.24775e+00 -2.72012e-01 1.14816e+00 -1.15547e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.77851e+00 -3.09177e-01 -5.25511e-01 -1.76600e+00 4.43278e+00 7.40981e-01 +O 7.18693e-01 -1.58807e+00 3.85765e-01 -8.51750e-01 -1.62011e+00 -2.29962e+00 +H 2.58452e+00 5.08077e-01 2.19331e-01 1.23712e+00 -2.76099e+00 -2.73261e+00 +H 1.91993e+00 -9.08423e-01 -2.34707e-01 -3.09096e-02 -8.71517e-02 -5.68053e-01 +H 3.33978e-01 -2.36420e+00 -2.01883e-01 1.27020e+00 2.00436e+00 1.74905e+00 +H -3.10321e-02 -9.68515e-01 3.92362e-01 8.38700e-02 -9.43928e-02 2.30766e-01 +H 2.68805e+00 2.01745e-01 -1.46923e+00 5.74708e-02 -1.87445e+00 2.87948e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.79869e+00 -2.83199e-01 -3.96857e-01 -2.05951e+00 3.89896e-01 2.53769e+00 +O 7.30467e-01 -1.59431e+00 3.76374e-01 2.10151e+00 -1.23594e+00 -2.64038e+00 +H 3.21887e+00 4.70692e-01 1.48527e-02 1.68172e-01 3.61325e-01 2.56094e-01 +H 1.47681e+00 -7.36619e-01 1.74762e-01 -8.28810e-01 -1.98557e+00 -4.21780e-01 +H 8.46026e-01 -2.37982e+00 -3.71862e-01 -6.79159e-01 2.94853e+00 2.76277e+00 +H -1.91912e-01 -1.47067e+00 6.66340e-01 2.39085e-01 1.87402e-01 -3.24499e-01 +H 3.28339e+00 -4.67398e-01 -1.15968e+00 1.05881e+00 -6.65558e-01 -2.16991e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.77324e+00 -2.17724e-01 -3.92397e-01 -1.50743e+00 -5.78266e-01 -5.85919e-01 +O 7.18606e-01 -1.53865e+00 2.24763e-01 3.38047e+00 2.90661e+00 -2.54775e-01 +H 2.88430e+00 7.37450e-01 -2.03184e-01 1.01501e-01 -5.33358e-01 -5.61832e-01 +H 1.54092e+00 -7.11961e-01 -1.55747e-01 7.17705e-01 -1.21422e+00 3.16829e-01 +H 5.49250e-01 -2.31901e+00 -2.53936e-01 -9.10341e-01 -1.48725e+00 -8.53700e-01 +H 6.27850e-02 -1.12759e+00 7.46567e-01 -1.84227e+00 3.92733e-02 8.17260e-01 +H 2.98707e+00 -4.55054e-01 -1.33468e+00 6.03644e-02 8.67211e-01 1.12214e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.74232e+00 -2.81657e-01 -2.21175e-01 -4.83834e-01 1.24633e+00 1.46109e-02 +O 7.59491e-01 -1.56804e+00 2.23540e-01 1.79322e-01 -1.61197e+00 -1.16452e+00 +H 2.47646e+00 6.65048e-01 -4.70641e-02 3.25483e-01 -1.29159e+00 -9.95606e-02 +H 1.68933e+00 -1.15489e+00 -1.63391e-01 -9.47351e-02 1.01960e+00 8.02650e-01 +H 5.44751e-01 -2.49481e+00 -5.64210e-02 -1.77827e-01 1.11821e+00 6.92894e-01 +H 1.97570e-01 -1.13222e+00 8.79486e-01 4.28744e-02 -2.54625e-01 -4.96423e-02 +H 3.29727e+00 -2.14508e-01 -1.00580e+00 2.08773e-01 -2.25912e-01 -1.96493e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.69202e+00 -2.77395e-01 -1.94503e-01 2.28768e+00 7.95063e-01 -2.08151e+00 +O 7.59543e-01 -1.51872e+00 2.97175e-02 -1.89281e+00 1.53129e+00 9.12148e-01 +H 2.53030e+00 6.70394e-01 -6.57126e-02 2.97920e-01 -2.13876e-02 -7.42844e-02 +H 1.63970e+00 -9.61631e-01 -5.61607e-02 1.07771e+00 9.50695e-02 -7.27773e-01 +H 8.97944e-01 -2.47199e+00 -4.32674e-02 -7.30542e-01 -1.79107e-01 9.40160e-01 +H 2.42027e-01 -1.01239e+00 7.46784e-01 4.01819e-01 -2.42400e+00 -1.10791e+00 +H 3.26260e+00 -3.59173e-01 -1.04923e+00 -1.44185e+00 2.03092e-01 2.13909e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.75070e+00 -2.17202e-01 -1.41022e-01 2.25252e+00 -2.79492e+00 -8.43180e-01 +O 6.72228e-01 -1.56665e+00 8.69283e-02 1.34077e+00 -6.26126e-01 -2.94210e+00 +H 2.85464e+00 7.10179e-01 -3.67878e-01 1.97423e-01 1.70829e-01 -2.93296e-01 +H 1.56701e+00 -1.10333e+00 -3.38598e-01 -8.07287e-01 6.71278e-01 1.50528e+00 +H 6.85756e-01 -2.51006e+00 -2.38831e-01 -5.23003e-01 9.13321e-01 1.21761e+00 +H 5.81721e-01 -1.38869e+00 1.02692e+00 8.55853e-02 -4.72524e-01 5.71797e-01 +H 3.62670e+00 -7.46818e-01 -4.01619e-01 -2.54600e+00 2.13811e+00 7.83906e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.78743e+00 -9.88477e-02 -1.45929e-01 -4.08261e+00 1.32905e+00 2.86146e+00 +O 6.86614e-01 -1.65623e+00 -9.11458e-04 -5.17055e-02 8.29469e-01 1.87967e+00 +H 2.55886e+00 8.11517e-01 -3.73833e-01 -1.71281e-02 1.22299e-01 -1.57261e-01 +H 2.00563e+00 -7.04031e-01 1.98266e-01 1.87757e-01 -1.33020e-01 -1.04597e+00 +H 7.39362e-01 -2.39351e+00 -5.78593e-01 2.79330e-01 -1.06255e+00 -1.31804e+00 +H 1.85702e-01 -2.04704e+00 7.46380e-01 3.46346e-01 6.70221e-01 -2.81160e-01 +H 3.51786e+00 -4.43967e-01 -5.44237e-01 3.33792e+00 -1.75554e+00 -1.93867e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.77143e+00 -1.28337e-01 -8.24724e-02 -3.23463e-01 -2.08435e+00 5.03092e-01 +O 6.48438e-01 -1.64511e+00 5.53039e-02 -9.18865e-02 2.13868e-01 4.74874e+00 +H 2.81137e+00 3.45184e-01 -9.57483e-01 -2.01414e-01 -8.30745e-01 4.69561e-01 +H 2.23544e+00 -1.03272e+00 -1.27645e-02 -1.91604e+00 1.85227e+00 -9.69943e-01 +H 5.31817e-02 -2.10925e+00 -4.61717e-01 -1.42021e+00 -1.42004e+00 -2.91604e+00 +H 1.37418e-01 -1.90983e+00 9.29164e-01 2.09067e+00 1.24433e+00 -1.78012e+00 +H 3.56757e+00 -6.36960e-01 1.02752e-01 1.86232e+00 1.02473e+00 -5.52664e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.68083e+00 -9.39954e-02 -1.11931e-01 1.38441e+00 -7.92431e+00 7.84803e+00 +O 7.60516e-01 -1.72792e+00 -5.93766e-02 5.34958e-02 7.90976e-01 -1.33792e+00 +H 2.77528e+00 4.55182e-01 -7.57294e-01 1.08696e+00 5.56169e+00 -6.76839e+00 +H 1.93033e+00 -9.01152e-01 -2.12920e-01 -2.50309e-01 6.48111e-01 5.72057e-01 +H 9.43002e-02 -1.42607e+00 -7.22258e-01 4.77192e-01 -5.04014e-01 6.05752e-01 +H 2.78348e-01 -1.79017e+00 7.71970e-01 5.34779e-02 1.70253e-02 2.86371e-01 +H 3.60871e+00 -4.88412e-01 2.28841e-01 -2.80524e+00 1.41052e+00 -1.20601e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.62643e+00 -2.28419e-01 -1.10988e-01 2.28293e+00 2.97880e+00 -6.87544e-01 +O 8.32563e-01 -1.68196e+00 2.77090e-02 2.27939e-01 -4.81087e-01 1.04859e+00 +H 3.12960e+00 -3.03005e-01 -9.24893e-01 3.26467e-01 -1.08279e-01 -4.39899e-01 +H 1.82868e+00 -7.69339e-01 -6.14849e-02 -2.93000e+00 -2.10452e+00 -2.73693e-01 +H 1.12789e-01 -1.61160e+00 -6.11314e-01 -5.11785e-01 -4.19578e-01 8.43775e-01 +H 6.45981e-01 -1.98727e+00 9.55420e-01 -7.58921e-01 2.42212e-01 -1.73872e+00 +H 3.15250e+00 -4.23512e-01 6.42403e-01 1.36342e+00 -1.07584e-01 1.24757e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.64342e+00 -1.55395e-01 -1.43414e-01 4.12591e+00 2.24943e+00 -8.21922e-01 +O 8.16983e-01 -1.60944e+00 5.05828e-02 -2.06849e+00 -9.67897e-01 -9.49411e-01 +H 3.21698e+00 -2.40725e-01 -9.84187e-01 -1.70671e+00 -1.32820e-01 1.69867e+00 +H 1.75941e+00 -5.20255e-01 7.69542e-02 -1.56324e+00 -1.75244e+00 -4.32412e-01 +H 1.42567e-01 -1.71206e+00 -6.84298e-01 1.08444e+00 3.36150e-01 1.15567e+00 +H 5.40267e-01 -2.28122e+00 7.02083e-01 3.08348e-01 4.81343e-01 -1.28191e-01 +H 3.09526e+00 3.37221e-01 5.73525e-01 -1.80216e-01 -2.13723e-01 -5.22319e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.71830e+00 -1.76734e-01 -1.75233e-01 -2.06363e+00 7.00223e-01 2.73115e+00 +O 7.45115e-01 -1.70236e+00 6.01425e-02 4.24790e+00 1.58555e+00 1.16285e+00 +H 3.56677e+00 -5.83116e-01 -2.65670e-01 1.27515e+00 -7.67701e-01 -4.36142e-01 +H 1.81482e+00 -9.75396e-01 -6.46608e-02 1.81594e-01 3.87472e-01 -1.07627e-01 +H 4.46943e-02 -1.61963e+00 -5.05088e-01 -3.03758e+00 1.79376e-01 -2.29765e+00 +H 6.53764e-01 -2.37601e+00 7.00675e-01 -3.53556e-01 -1.23807e+00 1.00517e+00 +H 2.78101e+00 3.16868e-01 7.26614e-01 -2.49882e-01 -8.46883e-01 -2.05774e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.78545e+00 -1.39051e-01 -1.79711e-01 -1.18335e+01 -2.10470e-01 -6.72176e-01 +O 7.31348e-01 -1.64952e+00 1.11165e-01 -4.28077e+00 1.79805e+00 -1.28727e+00 +H 3.59178e+00 -3.08875e-01 -1.55312e-01 1.15913e+01 -2.69508e+00 3.40320e-01 +H 1.56514e+00 -1.05770e+00 1.01053e-01 9.43674e-01 2.05040e-01 -8.14579e-01 +H -1.04645e-01 -1.46644e+00 -4.96432e-01 2.42998e+00 9.17702e-01 1.50978e+00 +H 7.05144e-01 -2.57215e+00 6.76038e-03 1.49881e+00 -2.64671e+00 3.58179e-01 +H 2.67536e+00 7.50539e-01 2.24739e-02 -3.49492e-01 2.63151e+00 5.65744e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.76862e+00 -1.94176e-01 -2.13223e-01 5.14264e-01 1.46500e-02 2.56919e-01 +O 6.82722e-01 -1.68430e+00 1.17721e-01 1.89542e+00 1.04663e+00 1.07775e+00 +H 3.67143e+00 -4.28946e-01 1.38902e-01 -1.20598e+00 1.65537e-01 -2.40949e-01 +H 1.93287e+00 -8.12784e-01 2.66794e-02 -6.38114e-03 -1.49230e-01 -1.11852e-01 +H 2.39832e-02 -1.43711e+00 -5.03575e-01 -1.14097e+00 9.24467e-02 -9.66594e-01 +H 8.08962e-01 -2.62791e+00 9.26762e-02 -1.13604e-01 -6.60174e-01 -1.20609e-01 +H 2.60811e+00 7.72777e-01 -1.67206e-01 5.73114e-02 -5.09816e-01 1.05374e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.75094e+00 -1.41861e-01 -1.93066e-01 -7.14447e-01 -3.37389e+00 4.51624e-01 +O 7.58609e-01 -1.66657e+00 1.25173e-01 -1.01223e+00 -2.55943e+00 -8.91134e-01 +H 3.42499e+00 -1.61314e-01 4.89775e-01 3.30318e-01 1.74640e-01 2.49615e-01 +H 1.71146e+00 -9.61426e-01 7.99059e-02 -7.37674e-02 -1.17604e-01 -7.90086e-01 +H -1.60407e-01 -1.34410e+00 -1.10630e-01 1.50806e+00 -4.90473e-02 3.49541e-01 +H 7.52954e-01 -2.69569e+00 -1.52267e-01 5.43339e-01 3.39040e+00 8.69078e-01 +H 2.43085e+00 7.18787e-01 -2.91991e-01 -5.81273e-01 2.53501e+00 -2.38686e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.82530e+00 -1.53952e-01 -2.21020e-01 -1.89278e+00 -9.42625e-01 1.95186e-01 +O 7.07478e-01 -1.67448e+00 1.30379e-01 3.93986e+00 -3.63148e+00 -4.26864e-01 +H 3.42636e+00 -2.02586e-01 5.68877e-01 -7.91977e-01 6.63540e-01 -9.59653e-01 +H 1.68116e+00 -8.45885e-01 -1.04591e-01 3.49132e-01 -4.05388e-01 2.10816e-01 +H -1.23490e-01 -1.60923e+00 -3.01863e-01 -1.53992e+00 6.93538e-01 -8.75995e-01 +H 9.91803e-01 -2.73188e+00 -1.08211e-01 -8.35043e-01 4.22221e+00 1.05491e+00 +H 2.61360e+00 7.46581e-01 -5.64341e-01 7.70728e-01 -5.99741e-01 8.01623e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.73750e+00 -1.13223e-01 -1.91369e-01 -1.19803e+00 -5.38765e-01 8.17906e-01 +O 7.91159e-01 -1.75022e+00 2.09638e-01 7.31091e-01 1.44208e+00 3.63003e-01 +H 3.39554e+00 -2.70313e-02 5.17770e-01 8.24559e-02 -4.23090e-01 3.77601e-02 +H 1.68600e+00 -9.00945e-01 1.19191e-01 4.25897e-01 -7.61281e-01 -7.58979e-01 +H -5.66419e-02 -1.34088e+00 4.92697e-02 -7.91888e-01 6.94591e-01 2.66559e-01 +H 7.03400e-01 -2.55792e+00 -3.04175e-01 9.68419e-01 -5.62309e-01 -3.68494e-01 +H 2.47453e+00 8.06556e-01 -3.33563e-01 -2.17935e-01 1.48710e-01 -3.57864e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.61247e+00 -8.38516e-02 -2.91346e-01 7.23024e-01 6.86087e-01 -9.64531e-02 +O 8.45179e-01 -1.73845e+00 7.40997e-02 -9.93910e-01 9.05167e-01 -2.41578e-01 +H 3.36105e+00 1.99123e-01 2.73312e-01 -6.35008e-01 -7.73499e-01 3.07789e-01 +H 1.73583e+00 -8.28506e-01 -1.04352e-01 -1.19523e-01 -5.09355e-01 1.10102e-01 +H -1.01060e-01 -1.39006e+00 1.16208e-01 1.64454e+00 -7.94966e-01 -1.40304e-01 +H 8.71818e-01 -2.53955e+00 -4.96016e-01 -8.46559e-02 6.80007e-01 3.70061e-01 +H 2.57956e+00 6.01015e-01 -9.72761e-01 -5.34478e-01 -1.93395e-01 -3.09570e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.68147e+00 -8.55867e-02 -2.78531e-01 -9.31473e-01 7.51094e-01 1.63913e+00 +O 8.65521e-01 -1.71002e+00 2.64960e-01 2.65442e+00 -9.08250e-01 -4.14177e-01 +H 3.00856e+00 2.97013e-01 6.52152e-01 -5.40134e-01 -7.81442e-02 -3.33594e+00 +H 1.78596e+00 -6.84711e-01 6.93994e-02 5.81981e-01 1.76783e-01 -1.46969e+00 +H -4.75927e-02 -1.78313e+00 2.50297e-01 -3.31395e+00 9.55628e-01 4.37957e-01 +H 1.03576e+00 -2.57056e+00 -1.58175e-01 1.01467e+00 2.98147e-01 1.34761e-01 +H 2.51614e+00 5.26799e-01 -1.11870e+00 5.34597e-01 -1.19533e+00 3.00801e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.65825e+00 2.48080e-02 -3.00356e-01 -1.54213e+00 -2.85411e+00 7.80946e+00 +O 8.67213e-01 -1.82142e+00 2.82574e-01 -1.20275e+00 3.29517e+00 1.51838e+00 +H 2.84225e+00 6.40334e-01 4.91667e-01 -6.86174e-02 -5.84834e-01 -2.63324e+00 +H 1.89043e+00 -8.62350e-01 1.09770e-01 2.07344e-02 9.06432e-01 -1.50476e+00 +H -1.10283e-01 -1.63044e+00 1.51207e-01 1.43834e+00 5.80888e-01 7.36084e-01 +H 9.19710e-01 -2.50748e+00 -3.12493e-01 1.09844e+00 -3.05006e+00 -2.22928e+00 +H 2.69203e+00 2.16696e-01 -1.17970e+00 2.55994e-01 1.70655e+00 -3.69675e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.56523e+00 -2.07167e-02 -3.42239e-01 -2.27441e+00 -3.76371e+00 3.24337e+00 +O 9.17106e-01 -1.84167e+00 2.62093e-01 1.05862e+00 7.91122e+00 2.33979e+00 +H 2.69381e+00 7.21295e-01 1.98620e-01 3.78666e-01 1.84211e+00 1.20718e+00 +H 1.88059e+00 -9.49076e-01 -3.13694e-02 3.53993e-01 9.83109e-03 -2.70209e-01 +H 2.13276e-01 -1.16028e+00 4.94343e-02 3.41520e-01 -1.61537e+00 5.21397e-01 +H 7.18530e-01 -2.59263e+00 -1.54324e-01 -1.06316e+00 -5.05259e+00 -2.98525e+00 +H 2.79324e+00 6.55852e-02 -1.20805e+00 1.20471e+00 6.68502e-01 -4.05643e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.62760e+00 -6.70725e-02 -3.04542e-01 -4.15901e+00 5.33860e-01 5.25183e+00 +O 9.06523e-01 -1.85388e+00 2.31315e-01 8.05753e+00 4.80132e-02 -1.37241e+00 +H 2.03748e+00 7.23112e-01 7.31604e-02 2.16316e+00 -1.64542e+00 -9.02680e-01 +H 1.78678e+00 -8.67292e-01 -1.63928e-01 9.42008e-01 -4.83935e-01 5.64764e-02 +H 1.05955e-01 -1.56182e+00 3.70637e-01 -7.06573e+00 1.40273e+00 1.10548e+00 +H 1.08706e+00 -2.76809e+00 4.59170e-02 -5.93249e-01 -6.57549e-01 -4.59638e-02 +H 2.72959e+00 1.32674e-01 -1.18317e+00 6.55182e-01 8.02349e-01 -4.09269e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.59629e+00 -4.76517e-02 -2.86071e-01 -2.30535e-01 4.78755e-01 -1.08298e-01 +O 9.15038e-01 -1.77290e+00 1.45301e-01 -8.40038e-01 -2.78974e+00 9.16035e-01 +H 2.38272e+00 8.61713e-01 1.32624e-02 1.72737e-01 -3.91648e-01 -1.16025e-01 +H 1.81435e+00 -7.73902e-01 -5.80737e-03 1.32755e-01 -2.71235e-01 -3.54021e-01 +H 1.38818e-01 -1.74998e+00 7.99513e-01 1.64339e+00 -2.64758e-02 -1.31430e+00 +H 1.16268e+00 -2.78720e+00 2.86809e-02 -6.69087e-01 3.13038e+00 4.17349e-01 +H 2.79051e+00 -1.14104e-02 -1.25040e+00 -2.09205e-01 -1.30204e-01 5.59273e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.57099e+00 3.97160e-02 -2.72696e-01 2.34449e+00 -1.12228e+01 -4.53620e+00 +O 9.26613e-01 -1.78449e+00 1.66323e-01 3.64785e+00 -2.79603e+00 2.87526e-01 +H 2.50391e+00 8.68907e-01 -1.67202e-01 -1.34412e+00 1.00929e+01 2.13385e+00 +H 1.89526e+00 -9.79795e-01 1.39134e-01 -1.54942e+00 7.58553e-01 -6.75305e-01 +H 7.53161e-03 -1.58159e+00 2.92052e-01 -7.64955e-01 2.00246e-01 3.01276e-01 +H 1.16635e+00 -2.79547e+00 3.50271e-01 -1.11952e+00 3.19290e+00 -4.41983e-01 +H 2.97366e+00 -3.79027e-02 -1.24185e+00 -1.21436e+00 -2.25717e-01 2.93081e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.56804e+00 -5.74633e-02 -2.56079e-01 1.22743e+00 4.78575e+00 -2.00367e+00 +O 9.41819e-01 -1.76474e+00 1.69679e-01 2.93973e+00 3.67942e-01 8.53980e-01 +H 2.19627e+00 8.67766e-01 1.37482e-01 1.03494e+00 -3.33949e+00 -1.03675e+00 +H 1.92965e+00 -1.02320e+00 -5.63499e-02 -6.96310e-01 5.74462e-01 -4.65910e-01 +H 1.24680e-01 -1.58482e+00 -2.05751e-01 -2.51425e+00 5.30525e-01 -1.23261e+00 +H 9.50169e-01 -2.62499e+00 5.66337e-01 1.25129e-01 -8.93831e-01 3.95841e-01 +H 3.08086e+00 2.93181e-01 -1.18135e+00 -2.11670e+00 -2.02534e+00 3.48914e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.61126e+00 3.63834e-02 -2.44762e-01 3.37032e+00 -9.19505e+00 -2.17956e+00 +O 9.18267e-01 -1.91356e+00 1.64266e-01 7.03405e+00 9.55573e-01 3.65060e+00 +H 2.18766e+00 7.59583e-01 -3.33546e-02 -3.60754e+00 6.69805e+00 1.17269e+00 +H 1.99705e+00 -8.37691e-01 -1.45180e-01 -2.56347e-01 6.90878e-01 8.43772e-01 +H 1.88452e-01 -1.94269e+00 -2.97623e-01 -6.22752e+00 -5.57890e-01 -3.57487e+00 +H 8.97231e-01 -2.47483e+00 9.50707e-01 -2.23306e-01 1.07843e-01 -3.47008e-01 +H 3.00371e+00 -1.10688e-01 -1.13626e+00 -8.96493e-02 1.30064e+00 4.34435e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.56125e+00 9.80225e-02 -2.55891e-01 -1.96879e+00 -4.33116e+00 3.80172e+00 +O 9.31951e-01 -1.96868e+00 1.65643e-01 8.98049e+00 2.31007e+00 5.48620e+00 +H 2.34325e+00 9.59261e-01 1.13764e-02 -8.96166e-01 2.10948e+00 9.08252e-01 +H 1.79050e+00 -8.03653e-01 -1.07299e-01 3.43747e-01 8.34570e-01 4.63937e-01 +H 2.09765e-01 -2.09488e+00 -2.61842e-01 -7.76359e+00 -1.44851e+00 -4.22050e+00 +H 8.96733e-01 -2.27587e+00 1.11390e+00 -2.34510e-01 3.83304e-01 -1.58858e+00 +H 2.78455e+00 9.38293e-02 -1.12087e+00 1.53883e+00 1.42412e-01 -4.85111e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.50119e+00 5.49250e-02 -2.53469e-01 -2.18351e+00 2.96580e+00 -1.14595e+00 +O 1.04323e+00 -1.91156e+00 1.39608e-01 4.83395e+00 2.89326e+00 -6.50657e+00 +H 2.06890e+00 9.19621e-01 1.64705e-01 1.30591e+00 -2.35351e+00 -7.07526e-01 +H 1.73614e+00 -7.95116e-01 -1.22226e-01 6.74732e-01 -1.18611e-01 2.33743e-01 +H 2.60552e-01 -1.89589e+00 -3.08153e-01 -3.60699e+00 -2.71293e-01 -1.94153e+00 +H 9.12210e-01 -2.11712e+00 9.57831e-01 -1.23715e+00 -2.12137e+00 8.18163e+00 +H 2.53318e+00 3.52551e-01 -1.23908e+00 2.12991e-01 -9.94281e-01 1.88614e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.37990e+00 1.03149e-01 -1.99579e-01 6.90621e-01 -3.69455e+00 -1.05406e+00 +O 1.15982e+00 -1.88732e+00 9.62456e-02 -1.37866e+00 -1.54119e+00 1.29516e+00 +H 2.19590e+00 8.37331e-01 2.70530e-01 -9.56431e-01 4.12105e+00 2.52799e+00 +H 1.77817e+00 -8.88734e-01 3.32581e-02 -4.40686e-01 -4.09507e-01 -5.66680e-01 +H 3.21194e-01 -1.98221e+00 -5.34553e-01 2.34245e+00 -6.41614e-02 2.57393e+00 +H 1.19740e+00 -2.38268e+00 1.04812e+00 -8.62812e-01 1.43834e+00 -3.56391e+00 +H 2.81074e+00 3.10213e-01 -1.00926e+00 6.05510e-01 1.50032e-01 -1.21252e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.34250e+00 1.19418e-01 -2.16250e-01 -5.31420e-01 2.13595e-01 1.07934e+00 +O 1.18849e+00 -1.89440e+00 7.58856e-02 1.51663e+00 -5.52257e-01 3.94388e+00 +H 2.16672e+00 8.29168e-01 4.79299e-01 1.02936e+00 -9.60334e-01 -1.68666e+00 +H 1.90215e+00 -9.43457e-01 2.25068e-02 -2.31550e-01 7.83444e-01 -8.73495e-01 +H 6.37104e-01 -2.33630e+00 -5.07197e-01 -1.66790e+00 -9.61250e-01 -2.41851e+00 +H 1.22776e+00 -2.46571e+00 8.87450e-01 1.14108e-01 7.95243e-01 -8.89920e-01 +H 3.07253e+00 1.71684e-01 -8.64712e-01 -2.29134e-01 6.81605e-01 8.45355e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.21210e+00 9.70957e-02 -3.42553e-01 -1.76549e+00 8.92418e-01 8.49895e-01 +O 1.28208e+00 -1.95506e+00 1.70743e-01 2.27443e-01 -2.51335e-02 1.23761e+00 +H 2.09902e+00 7.36069e-01 3.81804e-01 -6.09960e-01 3.39160e-02 -4.84655e-02 +H 1.78487e+00 -9.73830e-01 -5.94996e-02 6.10586e-01 4.81182e-01 7.29454e-02 +H 6.98360e-01 -2.29357e+00 -4.52391e-01 -1.95842e+00 -6.64226e-01 -2.26865e+00 +H 1.48503e+00 -2.68981e+00 7.30848e-01 8.55048e-01 -4.63483e-01 1.06679e+00 +H 3.12767e+00 1.48065e-01 -4.68313e-01 2.64074e+00 -2.54580e-01 -9.10046e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.18700e+00 1.78285e-01 -3.86475e-01 -1.08482e+00 1.48433e+00 1.05036e+00 +O 1.28775e+00 -1.96759e+00 2.16688e-01 -4.15830e-02 1.13772e+00 5.43694e-02 +H 1.93583e+00 8.98485e-01 2.69033e-01 2.42182e-01 -1.13587e+00 -1.04639e+00 +H 1.67797e+00 -8.34385e-01 -1.80170e-01 8.33010e-01 -2.39065e-01 4.15519e-01 +H 7.51982e-01 -2.49717e+00 -3.57265e-01 -5.67897e-01 -6.49201e-01 -5.79837e-01 +H 1.82370e+00 -2.52816e+00 7.75589e-01 3.14462e-01 -2.75074e-01 2.42768e-01 +H 3.13962e+00 2.42020e-01 -5.12750e-01 3.04563e-01 -3.22896e-01 -1.36846e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.16633e+00 2.65657e-01 -4.72906e-01 3.65383e+00 2.69984e+00 -1.33191e+00 +O 1.24058e+00 -2.09778e+00 3.45665e-01 -3.17373e+00 1.93870e+00 -4.18682e+00 +H 2.07180e+00 1.32165e+00 -2.30316e-01 -3.07114e-01 -4.09401e+00 -3.46936e-01 +H 1.74266e+00 -6.43786e-01 -2.10321e-01 -8.49600e-01 -2.43805e-02 9.82903e-01 +H 9.59980e-01 -2.70492e+00 -4.23293e-01 1.11342e+00 9.14836e-01 2.17316e+00 +H 1.93706e+00 -2.37634e+00 8.56954e-01 2.48868e+00 -2.03961e+00 1.62827e+00 +H 3.14067e+00 9.84609e-02 -8.42641e-01 -2.92556e+00 6.04617e-01 1.08136e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.05910e+00 2.42668e-01 -4.92578e-01 -1.43141e+00 -2.72877e-01 -1.90455e+00 +O 1.30203e+00 -2.03720e+00 4.19563e-01 -9.95400e-01 2.40144e+00 -2.26148e+00 +H 1.96349e+00 9.91836e-01 2.32767e-02 -9.88837e-01 2.53825e+00 2.44436e+00 +H 1.89535e+00 -6.27283e-01 -1.18276e-01 -1.00808e+00 -2.63157e+00 1.55145e+00 +H 8.49707e-01 -2.55053e+00 -2.76906e-01 5.25093e-01 -2.46445e-01 9.59348e-01 +H 1.76524e+00 -2.52658e+00 1.05578e+00 7.40004e-01 -1.71708e+00 1.08095e+00 +H 2.88005e+00 3.13709e-01 -8.89114e-01 3.15851e+00 -7.17270e-02 -1.87009e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.09181e+00 1.87134e-01 -3.86019e-01 9.69876e-01 -3.49638e+00 -4.72225e+00 +O 1.42979e+00 -1.99576e+00 3.47150e-01 -8.25847e-02 -2.68889e+00 1.32554e+00 +H 1.92224e+00 7.14388e-01 3.09151e-01 -6.15471e-01 3.42118e+00 4.08095e+00 +H 2.08557e+00 -8.11864e-01 -1.67999e-01 -1.02676e+00 -6.61285e-01 7.78168e-01 +H 9.34410e-01 -2.61226e+00 -2.64713e-01 7.95023e-01 9.09396e-01 9.97455e-01 +H 1.66229e+00 -2.55691e+00 1.18749e+00 -5.54889e-01 1.50765e+00 -2.37156e+00 +H 2.84960e+00 3.61344e-01 -9.45666e-01 5.14884e-01 1.00838e+00 -8.82401e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.04387e+00 1.40455e-01 -4.69845e-01 1.29684e+00 -8.22141e-01 -1.74284e+00 +O 1.37435e+00 -1.91383e+00 3.70512e-01 -3.34888e-01 -6.57280e+00 -1.26314e+00 +H 1.73381e+00 7.41746e-01 1.66970e-01 -7.40256e-01 1.58218e+00 1.41008e+00 +H 1.80103e+00 -1.12413e+00 -9.37899e-02 6.55262e-01 1.71108e+00 -5.07832e-01 +H 1.06186e+00 -2.60879e+00 -3.99317e-01 4.08415e-01 2.51410e+00 2.30014e+00 +H 2.08614e+00 -2.53219e+00 7.67179e-01 -1.09363e+00 1.51104e+00 -1.50986e-01 +H 2.91296e+00 4.43460e-01 -7.70796e-01 -1.91912e-01 7.64317e-02 -4.53663e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.04890e+00 2.06020e-01 -3.79187e-01 4.80559e+00 -6.37309e+00 -1.58957e+00 +O 1.40828e+00 -2.03939e+00 3.97500e-01 3.47617e-01 -8.53143e-01 -1.06015e+00 +H 1.54537e+00 9.07030e-01 -2.38380e-01 -3.36410e+00 5.36129e+00 8.86665e-01 +H 1.77057e+00 -7.97297e-01 -1.80163e-01 -5.38123e-01 -1.47096e-01 9.18844e-01 +H 1.01755e+00 -2.62059e+00 -2.93680e-01 -1.79697e-02 4.55965e-01 5.57245e-01 +H 2.11895e+00 -2.60982e+00 7.60340e-01 -3.35483e-01 5.54718e-01 4.74302e-02 +H 2.96563e+00 2.30485e-01 -7.35499e-01 -8.97595e-01 1.00137e+00 2.39555e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.03637e+00 1.91591e-01 -4.98235e-01 1.99578e+00 6.83645e-01 -1.19772e-01 +O 1.46503e+00 -1.98457e+00 3.12712e-01 3.98549e+00 1.87394e+00 5.20566e+00 +H 1.62389e+00 1.05116e+00 -2.34659e-01 4.52611e-01 -1.04251e+00 -1.27343e-01 +H 1.83683e+00 -1.06347e+00 -7.33741e-02 -4.07256e-01 8.53102e-01 1.24253e-01 +H 1.01119e+00 -2.48683e+00 -2.40109e-01 -3.53823e+00 -3.65837e+00 -4.36928e+00 +H 2.04890e+00 -2.57202e+00 8.73863e-01 -6.29370e-01 1.03676e+00 -7.09489e-01 +H 3.03527e+00 3.19470e-01 -5.62039e-01 -1.85889e+00 2.53451e-01 -4.06634e-03 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.01152e+00 1.90270e-01 -4.25892e-01 2.28426e-01 2.24765e-01 -5.91594e-01 +O 1.45928e+00 -1.93746e+00 3.37356e-01 -1.20612e+00 -3.62236e+00 -2.45917e+00 +H 1.31814e+00 7.61656e-01 -8.15591e-02 1.53593e-01 4.21711e-01 1.14919e-02 +H 1.80339e+00 -9.97543e-01 -1.80904e-01 5.75200e-01 3.15017e-01 9.91838e-01 +H 1.09906e+00 -2.61020e+00 -4.69488e-01 1.55990e+00 2.08423e+00 3.56292e+00 +H 2.01371e+00 -2.40848e+00 1.04074e+00 -8.71918e-01 6.65906e-01 -1.62438e+00 +H 2.85918e+00 6.50116e-01 -5.50807e-01 -4.39062e-01 -8.93424e-02 1.08877e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.05303e+00 1.33792e-01 -4.09320e-01 -1.40428e+00 4.11397e+00 8.55238e-01 +O 1.33142e+00 -2.02423e+00 2.78204e-01 1.01910e-01 -1.40711e+00 3.29999e-01 +H 1.48194e+00 9.52579e-01 -5.26603e-02 1.37663e+00 -2.97450e+00 -9.81817e-01 +H 1.73633e+00 -1.12261e+00 -1.06221e-01 1.87715e-01 4.07424e-01 3.01318e-01 +H 1.26843e+00 -2.73287e+00 -4.07057e-01 7.79326e-02 3.73742e-01 6.65413e-01 +H 1.76167e+00 -2.36376e+00 1.11187e+00 -4.16974e-01 3.39748e-01 -1.08961e+00 +H 2.83251e+00 6.29009e-01 -7.21467e-01 7.71383e-02 -8.53257e-01 -8.05905e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.07598e+00 2.56253e-01 -3.10467e-01 -5.57586e-01 3.66112e-01 -1.51221e+00 +O 1.38460e+00 -2.03878e+00 2.33899e-01 -6.79653e-01 9.26386e-01 -1.13645e+00 +H 1.28530e+00 8.01693e-01 -6.23373e-01 1.67512e+00 -6.99229e-01 3.76199e-01 +H 1.62326e+00 -9.75626e-01 -1.36735e-02 8.00115e-01 3.52193e-02 -5.49034e-01 +H 1.38776e+00 -2.78172e+00 -3.76981e-01 7.99043e-02 3.22481e-02 -3.93005e-01 +H 1.56590e+00 -2.31982e+00 1.10489e+00 3.99957e-01 -5.49840e-01 1.85089e+00 +H 2.82426e+00 3.39534e-01 -9.97109e-01 -1.71788e+00 -1.10848e-01 1.36364e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.07795e+00 2.19314e-01 -2.77940e-01 1.80395e+00 1.67877e+00 -1.49595e+00 +O 1.34032e+00 -2.03795e+00 1.90283e-01 9.67979e-01 -1.68029e+00 -2.83262e+00 +H 1.45173e+00 9.32230e-01 -5.36598e-01 9.83271e-02 -5.73092e-01 1.39335e-01 +H 1.74577e+00 -7.50115e-01 -2.48646e-01 -9.71394e-01 -1.13934e+00 6.13716e-01 +H 1.72254e+00 -2.78654e+00 -4.07202e-01 -1.21189e+00 1.71367e+00 1.35655e+00 +H 1.75750e+00 -2.21262e+00 1.02012e+00 3.36617e-01 -2.19860e-01 1.30336e+00 +H 2.87144e+00 2.56643e-01 -8.95530e-01 -1.02365e+00 2.20101e-01 9.15676e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.05057e+00 2.49255e-01 -2.98261e-01 -4.22848e+00 -2.94438e+00 2.72441e+00 +O 1.35077e+00 -2.05597e+00 2.18850e-01 1.03108e-01 1.33992e+00 2.47080e-02 +H 1.37659e+00 8.94145e-01 -4.78778e-01 -3.06919e-01 5.32687e-01 -2.71792e-01 +H 1.83762e+00 -1.06368e+00 4.00465e-02 -8.45913e-01 9.75162e-02 -2.55319e-01 +H 1.54205e+00 -2.73426e+00 -4.16223e-01 2.32859e-01 -6.37751e-01 -1.15841e+00 +H 1.52410e+00 -2.44959e+00 1.06726e+00 1.54602e-01 -1.39208e-01 1.18669e+00 +H 2.84654e+00 4.35566e-01 -6.28030e-01 4.89073e+00 1.75123e+00 -2.25028e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.11124e+00 3.18372e-01 -2.24516e-01 1.62978e+00 3.86079e-01 -1.67961e+00 +O 1.34567e+00 -2.12245e+00 1.86189e-01 1.09741e+00 -2.00606e+00 3.32847e+00 +H 1.44499e+00 8.68440e-01 -6.40859e-01 -1.59681e+00 4.00419e-01 3.44150e-01 +H 1.81114e+00 -6.73316e-01 -1.32747e-01 4.21206e-02 -5.29689e-01 1.80092e-02 +H 1.65976e+00 -2.95792e+00 -2.34344e-01 -3.08641e-01 9.88346e-01 -3.98539e-01 +H 1.47085e+00 -2.47274e+00 1.19111e+00 -6.45699e-01 1.74560e+00 -3.06299e+00 +H 2.80569e+00 4.77563e-01 -9.46401e-01 -2.18189e-01 -9.84714e-01 1.45043e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.09363e+00 3.75229e-01 -1.75790e-01 -2.27001e+00 -1.47175e+00 -2.93515e+00 +O 1.37116e+00 -2.16745e+00 1.77662e-01 1.61941e+00 5.04541e+00 -1.90681e+00 +H 1.56625e+00 6.67090e-01 -1.00420e+00 5.22209e-01 1.69754e-02 1.79001e+00 +H 1.66263e+00 -8.90784e-01 -2.25401e-01 1.11266e+00 7.69928e-02 1.42149e+00 +H 1.26836e+00 -2.87508e+00 -3.86308e-01 -3.74948e-01 -2.44979e+00 -2.08304e+00 +H 1.13258e+00 -2.37531e+00 1.03209e+00 -8.79614e-01 -5.80583e-01 3.15279e+00 +H 2.98452e+00 5.99067e-01 -5.14049e-01 2.70263e-01 -6.37183e-01 5.60717e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.09678e+00 3.30942e-01 -1.61586e-01 -1.11352e+00 -3.17637e+00 1.97285e+00 +O 1.45798e+00 -2.12481e+00 9.13204e-02 -5.44039e-01 -2.28994e-01 -3.07037e+00 +H 1.77795e+00 6.74637e-01 -9.34655e-01 -1.84669e+00 2.05042e+00 -3.43950e+00 +H 1.71563e+00 -8.75602e-01 -2.52590e-01 8.21756e-01 2.92561e-02 2.10574e+00 +H 1.13662e+00 -2.60859e+00 -7.43464e-01 8.60815e-01 7.81554e-01 1.42289e+00 +H 8.86880e-01 -2.52233e+00 7.70033e-01 6.60339e-02 7.58881e-01 4.36414e-01 +H 2.96683e+00 6.92590e-01 -1.14325e-01 1.75564e+00 -2.14815e-01 5.71978e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.98790e+00 2.17432e-01 -1.51834e-01 4.65326e-01 1.63144e+00 -2.74592e+00 +O 1.47944e+00 -2.01421e+00 6.54534e-02 -1.48534e+00 -3.80857e+00 1.55982e+00 +H 2.12884e+00 5.75215e-01 -1.14175e+00 2.76724e-02 -7.65843e-01 3.61469e+00 +H 1.65261e+00 -1.04764e+00 -9.20935e-02 7.36473e-01 2.57283e+00 -9.48969e-01 +H 1.16258e+00 -2.60883e+00 -6.35293e-01 1.56154e-01 2.73701e-01 -2.00475e-01 +H 8.49280e-01 -2.08216e+00 8.15030e-01 3.17426e-01 -1.94094e-01 -2.69127e-01 +H 2.69847e+00 4.66904e-01 4.75049e-01 -2.17757e-01 2.90274e-01 -1.01000e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.97872e+00 2.15542e-01 -8.98702e-02 1.21049e-01 2.39825e+00 2.20748e+00 +O 1.47209e+00 -2.00891e+00 4.48607e-02 1.90000e+00 -1.40600e+00 -4.24764e+00 +H 2.25792e+00 5.97174e-01 -8.75021e-01 7.05489e-01 9.21864e-01 -3.07850e+00 +H 1.75823e+00 -8.57842e-01 -9.13658e-02 -1.62318e-01 -1.02000e+00 7.44785e-01 +H 1.27352e+00 -2.53400e+00 -8.06348e-01 4.03755e-01 1.02294e+00 1.89682e+00 +H 8.11627e-01 -2.18159e+00 6.48868e-01 -2.52902e+00 -7.17666e-01 2.24486e+00 +H 2.32955e+00 8.51362e-01 5.77046e-01 -4.38982e-01 -1.19936e+00 2.32169e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.03006e+00 2.97162e-01 -1.97546e-01 4.71588e-02 -6.04269e-01 -6.58223e-01 +O 1.42514e+00 -2.15941e+00 3.90823e-02 -3.45875e+00 4.00882e+00 4.16634e+00 +H 2.49051e+00 7.94627e-01 -9.66062e-01 -9.00114e-01 -1.29251e+00 2.10741e+00 +H 1.69816e+00 -9.70695e-01 4.79412e-02 -1.93173e-01 -7.45610e-01 -1.17203e+00 +H 1.93908e+00 -2.62202e+00 -5.35711e-01 1.91438e+00 -2.89384e+00 -2.51750e+00 +H 6.31807e-01 -2.57175e+00 5.41422e-01 2.11756e+00 6.46991e-01 -1.55588e+00 +H 2.24656e+00 6.06160e-01 6.90707e-01 4.72993e-01 8.80391e-01 -3.70146e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.02774e+00 3.32953e-01 -1.97447e-01 -2.34045e+00 1.05311e+00 2.96330e+00 +O 1.39455e+00 -2.09890e+00 1.10469e-01 5.87511e+00 -2.33068e+00 -3.13293e+00 +H 2.70072e+00 5.70034e-01 -7.76814e-01 1.99023e+00 8.22400e-01 -1.70933e+00 +H 1.68646e+00 -1.17006e+00 -4.54782e-02 -3.61812e-01 2.17529e+00 2.47700e-01 +H 1.87052e+00 -2.74357e+00 -5.56282e-01 -1.50525e+00 1.46095e+00 1.85398e+00 +H 5.83395e-01 -2.37975e+00 3.81842e-01 -4.07294e+00 -8.80912e-01 1.17444e+00 +H 1.84293e+00 1.16765e+00 3.74857e-01 4.15166e-01 -2.30016e+00 -1.39707e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.05376e+00 2.47184e-01 -1.72263e-01 8.25710e-01 -1.46763e+00 -1.10556e+00 +O 1.46832e+00 -2.13725e+00 1.10307e-01 -9.66790e-01 2.20758e+00 1.50061e+00 +H 2.70182e+00 5.29851e-01 -8.81130e-01 -1.16531e+00 -7.59936e-02 1.43964e+00 +H 1.76937e+00 -9.86320e-01 1.08388e-01 -4.48809e-02 -4.68122e-01 -7.46761e-01 +H 1.98535e+00 -2.63752e+00 -5.11010e-01 -1.43336e-01 -8.21033e-01 -7.42611e-01 +H 4.80284e-01 -2.25391e+00 1.22032e-01 1.37730e+00 -3.75230e-01 -5.09198e-01 +H 1.69493e+00 9.22155e-01 3.89785e-01 1.17246e-01 1.00047e+00 1.63871e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.97872e+00 2.54210e-01 -2.29286e-01 -6.34395e-01 -2.25984e+00 -5.27085e-01 +O 1.43595e+00 -2.02059e+00 1.54439e-01 -3.17618e+00 2.92116e+00 1.47346e+00 +H 2.83477e+00 4.75036e-01 -5.28189e-01 1.66220e+00 4.88020e-01 -5.51686e-01 +H 1.68624e+00 -9.40712e-01 2.67222e-02 1.69375e-01 4.05848e-01 -4.11243e-01 +H 2.00854e+00 -2.67364e+00 -1.50321e-03 4.75728e+00 -3.77192e+00 -6.82134e-01 +H 6.48914e-01 -2.40298e+00 -2.02154e-01 -1.75594e+00 3.56751e-01 -4.31206e-01 +H 1.57865e+00 9.82326e-01 1.75957e-01 -1.02248e+00 1.85999e+00 1.12981e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.01955e+00 1.85319e-01 -2.41991e-01 -3.65735e+00 2.82892e+00 2.09377e+00 +O 1.43844e+00 -2.09742e+00 1.45549e-01 1.65888e+00 -3.74440e+00 -2.10019e+00 +H 2.62201e+00 6.88470e-01 -7.39750e-01 1.74044e+00 6.25616e-01 -1.20179e+00 +H 1.84746e+00 -1.13967e+00 8.14147e-02 -6.40003e-01 5.88886e-01 -5.98914e-01 +H 2.27229e+00 -2.75224e+00 -2.47076e-02 -2.68063e+00 1.77133e+00 7.65840e-01 +H 7.93425e-01 -2.33132e+00 -6.37410e-01 1.45690e+00 9.14033e-01 1.83176e+00 +H 1.34665e+00 9.58927e-01 7.28412e-02 2.12189e+00 -2.98438e+00 -7.90591e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.02542e+00 2.03753e-01 -2.12782e-01 -3.79035e+00 1.59938e+00 3.58975e+00 +O 1.41334e+00 -2.00374e+00 1.26336e-01 8.89943e-01 -1.66758e+00 5.54839e-02 +H 2.46510e+00 8.48731e-01 -6.65898e-01 2.84348e+00 1.91239e+00 -2.84450e+00 +H 1.81549e+00 -8.75406e-01 -1.68691e-01 -1.79853e-01 -1.31851e+00 1.86934e-02 +H 2.05133e+00 -2.53409e+00 7.46806e-01 -1.78348e+00 9.51966e-01 -1.98621e+00 +H 1.06544e+00 -2.52774e+00 -6.66053e-01 9.31216e-01 4.77532e-01 1.76085e+00 +H 1.33518e+00 8.01900e-01 2.53438e-01 1.08901e+00 -1.95516e+00 -5.94121e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.99071e+00 2.52123e-01 -1.79933e-01 1.34688e+00 1.06985e+00 -1.12548e+00 +O 1.47006e+00 -2.05828e+00 7.73191e-02 -2.25158e+00 -9.11615e-01 -8.03196e+00 +H 2.71195e+00 4.10619e-01 -8.50430e-01 -8.91147e-01 2.82484e-01 8.61302e-01 +H 1.73945e+00 -8.12910e-01 -2.36398e-01 -1.02243e+00 -1.91221e-02 6.09179e-01 +H 1.60076e+00 -2.28734e+00 9.05988e-01 1.05903e+00 -1.84198e+00 6.57932e+00 +H 1.04637e+00 -2.88273e+00 -4.18459e-01 1.34338e+00 2.77344e+00 1.37929e+00 +H 1.40030e+00 1.05097e+00 -9.15531e-02 4.15848e-01 -1.35300e+00 -2.71697e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.10484e+00 2.80301e-01 -1.23548e-01 8.32444e-01 -2.89900e-01 3.49420e-01 +O 1.43666e+00 -2.07835e+00 8.14324e-02 -2.44892e+00 2.97604e-01 5.30336e+00 +H 2.73450e+00 1.89345e-01 -8.38219e-01 8.43249e-01 1.30013e+00 -6.21629e-01 +H 1.59668e+00 -5.43832e-01 -2.32948e-01 -1.31819e+00 -1.96307e+00 1.02479e+00 +H 1.00766e+00 -2.46518e+00 1.10521e+00 2.14468e+00 1.38426e+00 -5.14061e+00 +H 1.70873e+00 -2.77325e+00 -4.85388e-01 1.42850e-01 -1.64238e+00 -4.44902e-01 +H 1.61757e+00 1.08299e+00 4.67246e-02 -1.96091e-01 9.13348e-01 -4.70464e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.00544e+00 2.83114e-01 -6.82701e-02 8.25051e+00 -5.34753e+00 -2.85661e+00 +O 1.45684e+00 -2.09938e+00 3.27387e-03 3.32807e+00 2.34748e+00 -3.48470e+00 +H 2.37818e+00 6.09899e-01 -9.24307e-01 1.97352e-01 -4.73741e-01 7.84297e-01 +H 1.91073e+00 -9.44867e-01 -3.50430e-02 -1.81884e+00 3.19262e-01 1.12561e+00 +H 9.05092e-01 -2.54951e+00 6.35939e-01 -7.29858e-02 -1.02888e+00 -7.99854e-02 +H 1.94390e+00 -2.41687e+00 -8.52611e-01 -2.11982e+00 -9.71368e-01 2.66338e+00 +H 1.34283e+00 8.00528e-01 3.77173e-02 -7.76440e+00 5.15499e+00 1.84800e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.01690e+00 3.69802e-01 -4.74757e-02 7.54332e-01 -1.28436e+00 -1.27535e+00 +O 1.46663e+00 -2.12605e+00 -6.61110e-02 2.70917e+00 3.27402e+00 -4.27428e+00 +H 2.50268e+00 7.16106e-01 -8.75770e-01 -1.46830e+00 -3.08672e-01 1.77804e+00 +H 1.92915e+00 -9.14162e-01 -8.23425e-02 -9.93924e-01 4.81118e-01 1.73337e-01 +H 1.04478e+00 -2.33359e+00 6.91602e-01 -2.15303e+00 -1.48654e+00 4.17508e+00 +H 2.05355e+00 -2.81242e+00 -3.81885e-01 2.09487e-01 -5.14796e-01 8.31860e-02 +H 1.14990e+00 8.06993e-01 1.41503e-01 9.42359e-01 -1.60821e-01 -6.60029e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.92459e+00 3.26461e-01 -9.88426e-02 -2.15127e+00 -3.06004e+00 3.12065e+00 +O 1.51869e+00 -2.19486e+00 -8.51653e-02 1.86999e+00 2.25963e+00 -6.76446e-01 +H 2.42971e+00 5.85642e-01 -8.11262e-01 1.46501e+00 1.97975e+00 -2.45029e+00 +H 1.71917e+00 -9.81670e-01 -1.63512e-01 -5.59306e-01 -3.04884e-02 -6.76072e-02 +H 1.07843e+00 -2.16736e+00 7.30014e-01 -3.20519e+00 -8.14839e-02 1.99388e+00 +H 2.31221e+00 -2.39750e+00 4.23562e-01 1.79893e+00 -8.38631e-01 -9.03483e-01 +H 1.30305e+00 9.47680e-01 3.41431e-01 7.81814e-01 -2.28808e-01 -1.01664e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.94634e+00 3.18877e-01 -8.45666e-02 1.36335e+00 -1.81909e-01 -2.57413e+00 +O 1.56000e+00 -2.13823e+00 -1.15911e-01 -3.24018e+00 -5.34912e-02 7.66652e-01 +H 2.26605e+00 8.98442e-01 -9.11888e-01 -1.51249e+00 -1.59536e+00 3.03036e+00 +H 1.63351e+00 -1.03901e+00 -7.70082e-02 -3.23724e-01 1.39942e-01 -6.71086e-01 +H 7.08605e-01 -2.59094e+00 3.36866e-01 2.71107e+00 1.53974e+00 -1.32711e+00 +H 2.33607e+00 -2.35371e+00 3.76583e-01 1.19108e+00 -1.13901e+00 8.72046e-01 +H 1.37176e+00 7.23610e-01 5.58560e-01 -1.89156e-01 1.29003e+00 -9.66485e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.89793e+00 2.75333e-01 -6.86255e-02 -1.51054e+00 -1.12480e+00 2.10115e+00 +O 1.63221e+00 -2.09305e+00 -6.33742e-02 -3.06660e+00 -1.47263e+00 -9.33565e-01 +H 2.29719e+00 7.09365e-01 -7.57881e-01 1.54449e+00 1.04930e+00 -3.47908e+00 +H 1.68598e+00 -9.72729e-01 1.80139e-02 1.09178e+00 -3.48718e-01 1.49461e-01 +H 6.34839e-01 -2.35281e+00 -3.87299e-01 3.76956e+00 1.62692e-01 1.34293e+00 +H 2.24135e+00 -2.82944e+00 2.82020e-01 -1.53336e+00 1.56501e+00 -6.24328e-01 +H 2.00542e+00 9.18663e-01 6.19302e-01 -2.95354e-01 1.69186e-01 1.44351e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.83498e+00 3.38221e-01 -4.28458e-02 5.58107e-01 3.34860e-01 -2.15188e+00 +O 1.57979e+00 -2.13006e+00 -1.74160e-02 1.86224e+00 2.14800e+00 1.72429e+00 +H 2.07353e+00 7.09037e-01 -9.61675e-01 -4.84886e-01 -9.21267e-01 1.83489e+00 +H 1.85235e+00 -8.31652e-01 8.57351e-02 -1.21638e+00 2.63044e-01 -3.24573e-01 +H 1.00796e+00 -2.42157e+00 -7.06005e-01 -7.01669e-01 -4.16051e-01 -1.18989e+00 +H 2.49949e+00 -2.36136e+00 -1.98933e-01 -7.40780e-02 -1.05156e+00 -2.88478e-01 +H 2.00013e+00 1.04312e+00 5.99729e-01 5.66207e-02 -3.57090e-01 3.95630e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.87746e+00 2.99506e-01 -3.63231e-02 2.73662e+00 4.40969e-01 3.31334e+00 +O 1.62520e+00 -2.13462e+00 -6.32712e-02 -3.36179e+00 -1.74216e-01 -1.37024e+00 +H 2.07340e+00 9.99636e-01 -6.34509e-01 -3.72472e-01 7.48272e-01 -1.78757e+00 +H 1.81015e+00 -1.14251e+00 -3.95830e-02 2.13845e-01 1.23295e+00 -4.47732e-01 +H 9.84549e-01 -2.42052e+00 -7.92676e-01 1.23366e+00 3.98984e-01 1.25660e+00 +H 2.31984e+00 -2.72992e+00 9.42509e-02 1.78272e+00 -1.50533e+00 2.27568e-01 +H 2.62679e+00 5.80609e-01 6.36149e-01 -2.23265e+00 -1.14155e+00 -1.19195e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.74162e+00 2.88282e-01 -3.55125e-02 9.89867e-01 -2.07307e+00 2.25351e+00 +O 1.64863e+00 -2.03857e+00 -6.77867e-02 1.50274e+00 -4.17410e+00 2.02276e+00 +H 1.52562e+00 9.81809e-01 -5.81676e-01 -9.06610e-01 2.53899e+00 -2.19665e+00 +H 1.71031e+00 -1.05444e+00 -1.20136e-01 1.13837e-02 2.40749e+00 -4.50871e-01 +H 1.22590e+00 -2.54410e+00 -7.50131e-01 -4.86775e-01 -3.68032e-01 -8.74386e-01 +H 2.36143e+00 -2.58652e+00 4.03169e-01 -1.31446e+00 1.22873e+00 -9.26159e-01 +H 2.53792e+00 5.29047e-01 4.41814e-01 2.03978e-01 4.39816e-01 1.71961e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.87400e+00 3.16489e-01 2.92132e-02 -4.72925e-01 -2.16176e+00 -2.37507e+00 +O 1.69571e+00 -2.18281e+00 -1.03270e-01 6.82985e-01 -1.79471e+00 -1.23445e+00 +H 1.14649e+00 8.54057e-01 -2.50999e-01 -9.82336e-01 6.82134e-01 -2.49404e-01 +H 1.72405e+00 -7.40090e-01 5.81843e-03 1.84964e-01 -2.67426e-01 -2.59497e-01 +H 1.47879e+00 -2.69794e+00 -9.59365e-01 3.28016e-01 1.38439e+00 1.83214e+00 +H 2.43961e+00 -2.72593e+00 2.89536e-01 -1.10038e+00 9.43360e-01 -4.26853e-01 +H 2.28721e+00 6.27965e-01 7.84012e-01 1.35965e+00 1.21412e+00 2.71314e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.69671e+00 3.63028e-01 3.33980e-02 3.76850e-02 -1.12839e+00 -3.13280e-02 +O 1.66857e+00 -2.15075e+00 -1.47146e-01 -9.84910e-01 3.22999e+00 9.22859e+00 +H 7.66208e-01 5.64226e-01 2.16937e-01 1.08196e-01 2.75687e-01 4.51358e-02 +H 1.77981e+00 -9.51511e-01 -9.21156e-02 3.83191e-03 -2.46775e-02 9.57789e-01 +H 1.79929e+00 -2.32147e+00 -9.60420e-01 1.36340e+00 -2.53309e+00 -9.85460e+00 +H 2.24991e+00 -2.73297e+00 3.85135e-01 -2.55026e-01 5.41406e-01 -2.94718e-02 +H 2.25017e+00 8.45249e-01 6.80422e-01 -2.73188e-01 -3.60881e-01 -3.16114e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.70018e+00 2.40870e-01 6.14297e-02 -2.66261e-01 4.42539e+00 1.55992e+00 +O 1.79445e+00 -2.06717e+00 -1.51070e-01 -3.97981e+00 5.16449e-01 -5.71297e+00 +H 7.91951e-01 6.34389e-01 2.16778e-01 1.32055e+00 -5.66886e-01 -2.54070e-01 +H 1.68713e+00 -7.94575e-01 -2.37669e-01 1.20894e+00 -6.02920e-01 1.05141e+00 +H 1.94112e+00 -2.60443e+00 -9.90047e-01 -1.35758e+00 1.39821e+00 2.58776e-01 +H 2.42073e+00 -2.53036e+00 2.39971e-01 5.01060e+00 -2.65646e+00 4.85035e+00 +H 2.39782e+00 8.55516e-01 5.77253e-01 -1.93643e+00 -2.51375e+00 -1.75353e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.54312e+00 2.35944e-01 7.79396e-03 -3.82981e+00 4.14619e-01 7.20040e-01 +O 1.89240e+00 -2.05446e+00 -1.49380e-01 6.46686e-01 -1.53656e+00 1.98055e+00 +H 6.83391e-01 3.62857e-01 5.56519e-01 2.03626e+00 6.03821e-01 -1.01681e+00 +H 1.60702e+00 -8.15464e-01 -4.15116e-03 1.17494e+00 -4.07983e-01 3.73786e-02 +H 1.72268e+00 -2.41136e+00 -9.84140e-01 -5.22822e-01 -6.20898e-01 -2.51622e+00 +H 2.09999e+00 -2.86089e+00 3.77220e-01 -1.63251e-01 1.10556e+00 1.65985e-01 +H 2.29076e+00 7.23181e-01 3.41160e-01 6.58145e-01 4.41402e-01 6.29132e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.51929e+00 3.18288e-01 -5.90834e-02 9.80373e-01 5.41276e-01 -9.79720e-01 +O 1.97614e+00 -2.11037e+00 -1.18647e-01 -2.04616e+00 -3.25281e+00 -2.10661e+00 +H 9.38637e-01 8.58534e-01 4.87526e-01 6.96448e-02 3.23191e-01 2.38171e-01 +H 1.48683e+00 -6.97474e-01 4.47002e-02 5.79117e-01 -4.92212e-01 3.28247e-01 +H 1.51623e+00 -2.33665e+00 -1.01267e+00 1.23189e+00 9.70738e-01 1.53345e+00 +H 1.84672e+00 -3.07398e+00 2.20671e-01 5.69606e-01 2.45973e+00 2.62059e-01 +H 2.39787e+00 7.18612e-01 -3.49071e-01 -1.38446e+00 -5.49808e-01 7.24359e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.46939e+00 1.95088e-01 1.15536e-02 -1.84585e+00 -2.30002e-01 1.62322e+00 +O 1.92890e+00 -2.13473e+00 -1.34700e-01 2.60724e+00 3.18356e+00 5.94834e+00 +H 1.11576e+00 6.38566e-01 8.08026e-01 -1.14971e-02 -7.75020e-01 2.43987e-01 +H 1.99176e+00 -6.84963e-01 6.03783e-02 -7.16331e-01 -1.39192e+00 -7.04968e-02 +H 1.63167e+00 -2.55415e+00 -8.60657e-01 -1.79983e+00 -3.06506e+00 -3.39778e+00 +H 1.91606e+00 -2.55599e+00 7.68392e-01 -2.78550e-01 -3.63251e-01 -2.14530e+00 +H 1.94096e+00 8.45751e-01 -4.14558e-01 2.04487e+00 2.64169e+00 -2.20200e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.52031e+00 3.34977e-01 2.36662e-02 1.73427e+00 3.71596e+00 -2.98428e+00 +O 1.88544e+00 -2.06576e+00 -1.98573e-01 1.74483e-01 -2.18663e+00 -1.14780e+00 +H 1.50220e+00 5.42309e-01 9.59621e-01 2.56913e-01 2.12187e-01 4.38448e-01 +H 1.45645e+00 -6.22645e-01 -2.36154e-01 5.99840e-01 -1.53100e+00 2.27161e-02 +H 1.97992e+00 -2.82784e+00 -9.08681e-01 -3.72513e-01 2.16585e+00 2.45761e+00 +H 1.91991e+00 -2.43302e+00 7.19024e-01 2.55464e-02 -1.40454e-01 -1.35565e+00 +H 2.19923e+00 9.34827e-01 -5.93439e-01 -2.41857e+00 -2.23585e+00 2.56891e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.48123e+00 2.27258e-01 8.27983e-02 1.33076e-02 -2.77243e+00 1.11001e+00 +O 1.91569e+00 -2.10014e+00 -1.11050e-01 1.52584e+00 -2.56240e+00 5.53762e-01 +H 1.71166e+00 5.48250e-01 9.58561e-01 1.56202e-01 1.88728e-01 4.42468e-01 +H 1.97869e+00 -7.54037e-01 -1.93434e-01 -1.10136e+00 -2.34964e-01 1.02727e+00 +H 2.04189e+00 -2.70183e+00 -9.26478e-01 -1.32259e-01 1.21726e+00 1.94682e+00 +H 2.27718e+00 -2.60924e+00 7.39690e-01 -1.00005e+00 1.48736e+00 -2.85099e+00 +H 1.65665e+00 8.68676e-01 -5.43266e-01 5.38381e-01 2.67636e+00 -2.22934e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.51640e+00 3.29797e-01 7.58785e-02 -5.50721e-01 3.74190e+00 -1.53614e+00 +O 1.93507e+00 -2.06931e+00 -2.04730e-01 -7.33154e-02 -4.17872e-01 -1.00159e+00 +H 1.58275e+00 1.06881e+00 7.11456e-01 5.97033e-02 -1.07484e+00 4.85701e-01 +H 1.54752e+00 -6.40541e-01 2.96308e-03 7.60734e-01 -3.13353e+00 1.27509e+00 +H 1.92714e+00 -2.35083e+00 -1.18187e+00 2.50865e-01 -2.51419e-01 2.56750e+00 +H 2.17911e+00 -2.76807e+00 4.71355e-01 -4.25182e-01 8.83483e-01 -1.76535e+00 +H 1.43750e+00 6.90752e-01 -8.20515e-01 -2.21205e-02 2.52268e-01 -2.52017e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.43016e+00 2.58889e-01 9.17193e-02 3.90158e-01 2.06141e+00 -7.08363e-01 +O 2.01970e+00 -2.10952e+00 -1.65615e-01 8.21399e-02 3.42362e+00 5.51013e-01 +H 1.85667e+00 8.23168e-01 9.06134e-01 -1.35697e+00 -1.76550e+00 -3.25075e+00 +H 1.80846e+00 -7.74096e-01 -1.39703e-01 -4.95084e-01 7.48260e-01 1.27209e+00 +H 2.06668e+00 -2.45635e+00 -9.99556e-01 3.06468e-01 -9.47861e-01 -4.03256e+00 +H 2.00297e+00 -2.88435e+00 3.14742e-01 -2.10623e-01 -2.23804e+00 2.88659e+00 +H 1.11816e+00 7.90076e-01 -7.84235e-01 1.28396e+00 -1.28203e+00 3.28198e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.43453e+00 2.49700e-01 4.93286e-03 1.52439e+00 -1.96328e+00 1.25217e+00 +O 2.04499e+00 -2.02468e+00 -9.90962e-02 -5.71381e-01 -3.25827e+00 -1.30594e+00 +H 2.27402e+00 6.10187e-01 3.50351e-01 -6.67676e-01 7.67569e-01 -4.71639e-01 +H 1.78860e+00 -9.23104e-01 -2.97576e-01 -8.09085e-01 7.23017e-02 1.28689e+00 +H 1.77760e+00 -2.66143e+00 -8.78752e-01 7.81777e-01 1.56200e+00 2.15920e+00 +H 1.86510e+00 -2.51306e+00 7.76112e-01 1.50050e-01 1.27630e+00 -1.71404e+00 +H 1.01369e+00 7.41064e-01 -6.67836e-01 -4.08074e-01 1.54345e+00 -1.20659e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.45807e+00 1.56546e-01 6.40688e-03 2.71242e+00 3.08437e-02 -1.53803e-01 +O 2.10602e+00 -2.01916e+00 -1.13939e-01 2.56782e+00 4.60846e+00 3.05531e+00 +H 2.30939e+00 7.66436e-01 1.63661e-01 -3.18759e+00 -1.23109e+00 -1.06669e+00 +H 1.68157e+00 -8.81607e-01 -5.06635e-01 8.48071e-01 5.27953e-01 2.64243e+00 +H 1.78779e+00 -2.65683e+00 -5.92419e-01 -2.54321e+00 -6.32592e+00 -4.90429e+00 +H 1.93728e+00 -2.31181e+00 7.85457e-01 -5.30964e-04 4.55330e-01 5.85530e-01 +H 6.57615e-01 4.20961e-01 -4.35169e-01 -3.97002e-01 1.93449e+00 -1.58397e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.47432e+00 1.95308e-01 -2.18530e-02 -2.58359e-01 4.35575e+00 1.31005e-01 +O 2.05853e+00 -1.95689e+00 -9.71983e-02 1.56722e+00 -2.62902e+00 3.45616e+00 +H 2.07840e+00 1.02247e+00 -4.13539e-02 -1.26060e+00 -2.09705e+00 -2.08098e-02 +H 1.77248e+00 -9.79397e-01 -1.42532e-01 -6.03382e-01 1.59836e+00 -7.47959e-01 +H 1.99180e+00 -2.68673e+00 -6.76932e-01 -3.39531e-01 -1.10261e+00 -1.44703e+00 +H 2.12166e+00 -2.27332e+00 8.51149e-01 -5.89311e-02 3.33101e-01 -1.41137e+00 +H 5.48919e-01 5.37290e-01 -9.10990e-02 9.53534e-01 -4.58586e-01 3.98253e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.46383e+00 2.27687e-01 6.28177e-03 -4.81759e+00 -2.05274e+00 3.27230e+00 +O 1.99601e+00 -1.97696e+00 -5.16216e-02 2.24405e+00 -2.16152e+00 4.84715e+00 +H 2.03984e+00 7.09112e-01 -4.32150e-01 4.86181e+00 3.82748e+00 -3.32609e+00 +H 1.70998e+00 -9.81947e-01 4.06054e-02 -6.03636e-01 1.19484e+00 -8.65716e-01 +H 2.01162e+00 -2.52268e+00 -8.09806e-01 1.57491e-01 -1.00432e+00 -1.34772e+00 +H 2.54001e+00 -2.29942e+00 7.87343e-01 -1.54411e+00 4.40310e-01 -2.82925e+00 +H 6.02841e-01 5.96840e-01 -2.27022e-01 -2.98143e-01 -2.44160e-01 2.49360e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.44473e+00 2.12293e-01 -3.37876e-02 -1.32486e+00 4.01033e+00 2.44017e-01 +O 1.98562e+00 -2.00168e+00 -1.10768e-02 1.69641e+00 -3.12727e+00 -3.32481e-01 +H 1.99985e+00 8.34090e-01 -5.36152e-01 -4.82918e-01 4.26049e-02 1.01222e-01 +H 1.70176e+00 -7.33925e-01 -5.44550e-02 7.74939e-01 -2.57761e+00 1.77174e-01 +H 1.91791e+00 -2.43385e+00 -9.03887e-01 1.45103e-01 3.12126e-01 1.22560e+00 +H 2.69692e+00 -2.52544e+00 5.02590e-01 -1.63373e+00 1.34029e+00 -1.12801e+00 +H 4.96671e-01 4.50348e-01 8.65927e-02 8.24939e-01 -4.50801e-04 -2.87453e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.44347e+00 2.10335e-01 -4.08364e-02 4.01124e+00 -7.54392e-01 -6.39232e+00 +O 1.95053e+00 -2.09003e+00 -6.41702e-02 -2.32692e+00 1.84595e+00 -2.21107e-01 +H 1.55450e+00 8.29946e-01 -8.44772e-01 -7.15102e-01 -9.80754e-01 2.46875e+00 +H 1.89016e+00 -1.07980e+00 -1.88252e-01 -4.55820e-01 1.61635e+00 8.78982e-01 +H 1.91408e+00 -2.54676e+00 -8.43637e-01 -1.79306e-01 -2.27553e+00 -3.44134e+00 +H 2.47202e+00 -2.48982e+00 5.48204e-01 2.77551e+00 -1.65847e+00 3.15140e+00 +H 9.37110e-01 4.81404e-01 6.34169e-01 -3.10968e+00 2.20682e+00 3.55540e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.50460e+00 3.31467e-01 -5.50129e-02 -1.48303e+00 -9.43573e-01 3.66234e+00 +O 1.97350e+00 -2.09809e+00 -3.22789e-02 -1.23792e+00 2.54141e-02 -2.49048e+00 +H 1.33405e+00 1.04957e+00 -6.69965e-01 -2.80927e-01 -1.99888e-02 -4.34236e-01 +H 1.50709e+00 -9.48486e-01 -9.66869e-02 1.63138e+00 2.75641e-02 -2.11782e-01 +H 1.98327e+00 -2.48491e+00 -9.74638e-01 -8.95375e-03 5.77074e-01 1.96123e+00 +H 2.82941e+00 -2.31204e+00 3.69449e-01 6.17873e-02 3.94920e-01 1.38282e-01 +H 1.01980e+00 5.32454e-01 8.47588e-01 1.31769e+00 -6.13578e-02 -2.62532e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.45697e+00 3.30556e-01 -4.50426e-02 1.11817e+00 -3.38572e+00 -3.39722e+00 +O 1.94642e+00 -2.17329e+00 -7.96886e-02 -1.40850e+00 2.01692e+00 -1.26529e+00 +H 1.09795e+00 8.26661e-01 -7.89552e-01 -9.96718e-02 -5.35415e-02 1.37861e-01 +H 1.68839e+00 -1.02815e+00 1.04075e-01 1.56545e-02 -8.23782e-01 -1.10236e+00 +H 1.86849e+00 -2.30386e+00 -1.07026e+00 -1.52644e-01 6.97868e-04 1.22580e+00 +H 2.87706e+00 -2.25600e+00 8.67883e-02 1.34699e+00 -3.28406e-01 5.02888e-01 +H 1.33480e+00 7.43762e-01 7.36638e-01 -8.19962e-01 2.57384e+00 3.89834e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.61308e+00 4.52520e-01 -2.44883e-02 -2.22001e+00 3.58407e-01 1.14454e+00 +O 1.90656e+00 -2.13054e+00 -3.96453e-02 1.14328e+00 -5.60583e-01 -1.43876e+00 +H 7.46818e-01 6.16168e-01 -4.95652e-01 1.30586e+00 -6.11134e-02 2.61711e-01 +H 1.92359e+00 -1.10527e+00 -2.62774e-01 -8.85026e-01 3.47937e-02 6.34935e-01 +H 1.45129e+00 -2.71828e+00 -7.49728e-01 1.09948e+00 1.25857e+00 1.35597e+00 +H 2.88505e+00 -2.36572e+00 5.00927e-02 -1.47245e+00 -2.30726e-01 -1.59138e-01 +H 1.33278e+00 7.66898e-01 9.08092e-01 1.02893e+00 -7.99307e-01 -1.79923e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.60577e+00 3.26777e-01 -1.34033e-01 -9.20351e-01 -1.28560e-01 3.46903e-01 +O 1.89170e+00 -2.15194e+00 6.16891e-03 1.65427e+00 4.11176e+00 2.73777e+00 +H 7.37868e-01 6.96706e-01 -3.56813e-01 -4.27775e-01 -3.69478e-01 -1.42299e+00 +H 1.66653e+00 -9.09567e-01 -1.22497e-01 8.57951e-01 -1.21293e-02 7.68228e-01 +H 1.25219e+00 -2.47421e+00 -5.46799e-01 -1.70352e+00 -2.77205e+00 -2.56727e+00 +H 2.82407e+00 -2.43623e+00 3.76214e-02 -7.11698e-01 -4.55307e-01 -7.59445e-01 +H 1.56550e+00 7.40397e-01 7.39378e-01 1.25111e+00 -3.74254e-01 8.96856e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.62416e+00 3.64001e-01 -1.01701e-01 -2.13447e+00 1.20905e+00 1.27025e-01 +O 1.88547e+00 -2.16929e+00 4.73310e-02 3.74767e-02 -4.78429e-01 -4.32754e-01 +H 6.96727e-01 6.83905e-01 -4.02522e-01 1.94333e+00 -9.98337e-01 2.88089e-01 +H 1.73136e+00 -8.02496e-01 -9.46857e-02 3.29697e-01 3.85205e-01 7.22131e-01 +H 1.05475e+00 -2.71170e+00 -4.48574e-02 1.40472e+00 5.23955e-01 6.54445e-02 +H 2.70712e+00 -2.73663e+00 -1.31129e-01 -1.79150e+00 1.21047e+00 2.20615e-01 +H 1.80852e+00 1.01301e+00 6.58686e-01 2.10793e-01 -1.85194e+00 -9.90550e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.65271e+00 3.49031e-01 -2.12141e-01 -4.96914e+00 1.86221e+00 -1.38615e+00 +O 1.88333e+00 -2.14316e+00 6.26107e-02 1.78530e+00 -7.85415e-01 -2.35431e+00 +H 6.21860e-01 7.90953e-01 -3.81468e-01 4.04447e+00 -1.96879e+00 3.61110e-01 +H 1.59641e+00 -7.44611e-01 -2.18571e-01 4.14135e-01 5.24509e-01 1.34151e+00 +H 1.45143e+00 -2.98817e+00 2.66826e-01 -5.32360e-01 5.18155e-01 3.14161e-01 +H 2.52981e+00 -2.46352e+00 -6.62834e-01 -1.16413e+00 9.31942e-01 1.57666e+00 +H 1.97475e+00 9.35873e-01 5.07733e-01 4.21683e-01 -1.08263e+00 1.46929e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.62869e+00 3.19698e-01 -1.90497e-01 -2.96686e+00 -4.37766e+00 -4.62695e+00 +O 1.90218e+00 -2.17904e+00 7.36277e-02 -1.59184e+00 -1.37408e+00 1.21013e+00 +H 7.35030e-01 5.18717e-01 -5.72709e-01 8.84703e-01 5.94679e-01 3.55832e-01 +H 1.55658e+00 -7.66405e-01 -2.98963e-02 1.31897e+00 1.33731e-01 3.00885e-01 +H 1.42490e+00 -2.71593e+00 8.32245e-01 1.39884e+00 1.36690e+00 -2.33711e+00 +H 1.96777e+00 -2.77417e+00 -7.24040e-01 -1.94332e-01 7.82064e-01 1.18754e+00 +H 1.85368e+00 8.76149e-01 4.71977e-01 1.15054e+00 2.87433e+00 3.90959e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.56719e+00 3.58691e-01 -2.20149e-01 1.29226e+00 4.98825e+00 1.84874e+00 +O 1.96317e+00 -2.17169e+00 6.93818e-02 5.00130e-01 1.70857e+00 2.56798e-01 +H 5.85951e-01 4.74409e-01 -2.42353e-01 7.93717e-01 1.12523e-01 5.72750e-01 +H 1.85485e+00 -5.23381e-01 -1.76493e-01 4.39936e-01 -4.66672e+00 -1.93837e-01 +H 1.83327e+00 -2.38800e+00 1.00570e+00 -2.47715e-01 -8.47026e-01 -7.81695e-01 +H 1.61714e+00 -2.78139e+00 -5.83604e-01 -2.06764e-01 -6.47475e-01 5.42595e-01 +H 2.16393e+00 8.20888e-01 5.39969e-01 -2.57159e+00 -6.48004e-01 -2.24538e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.48713e+00 3.72860e-01 -2.45465e-01 4.17849e+00 -1.65376e+00 1.29165e+00 +O 2.05365e+00 -2.15959e+00 1.22313e-01 2.49005e-01 -2.63043e+00 3.81375e-01 +H 6.80633e-01 7.21692e-01 -5.13401e-01 -2.68001e+00 1.12205e+00 -5.04382e-01 +H 1.67532e+00 -6.30130e-01 -1.74011e-01 -5.72320e-01 -7.52187e-01 -2.89670e-01 +H 2.28362e+00 -2.44504e+00 1.08111e+00 -5.88455e-01 4.15734e-01 -2.49619e+00 +H 1.99380e+00 -3.04059e+00 -4.62178e-01 2.15697e-01 2.96457e+00 2.06070e+00 +H 2.02944e+00 8.01938e-01 4.49598e-01 -8.02420e-01 5.34115e-01 -4.43450e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.40869e+00 3.95193e-01 -2.50468e-01 -1.20035e+00 2.57425e-01 -1.65245e+00 +O 2.01522e+00 -2.21120e+00 1.31480e-01 1.83657e+00 -3.50367e-01 1.85624e+00 +H 5.67061e-01 4.76180e-01 -7.45169e-01 2.95126e-01 9.97903e-01 5.98434e-01 +H 1.64189e+00 -5.25714e-01 -1.97002e-01 1.17040e+00 -2.73082e+00 6.69628e-01 +H 2.66048e+00 -2.30958e+00 9.75230e-01 -2.14317e+00 -2.05092e-01 -3.16023e+00 +H 2.10094e+00 -3.00927e+00 -4.63368e-01 1.86157e-01 1.19542e+00 1.24097e+00 +H 1.82658e+00 1.02918e+00 3.23634e-01 -1.44671e-01 8.35403e-01 4.47369e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.38730e+00 4.29825e-01 -3.33134e-01 9.51223e-01 3.37455e-01 4.69141e-01 +O 2.01465e+00 -2.30383e+00 1.72329e-01 1.01917e+00 1.26712e+00 1.08185e+00 +H 4.94894e-01 3.57123e-01 -6.50732e-01 -1.28663e+00 7.09735e-01 -3.73889e-01 +H 1.62377e+00 -5.30071e-01 -9.86362e-02 8.85737e-01 -1.38318e-02 6.97804e-01 +H 2.84901e+00 -2.39077e+00 7.16586e-01 -1.30689e+00 -5.02501e-02 -8.82175e-01 +H 2.14436e+00 -2.86208e+00 -5.93771e-01 1.14877e-01 -3.20223e-01 -3.10548e-01 +H 1.58809e+00 1.25259e+00 2.33387e-01 -3.77446e-01 -1.92997e+00 -6.82126e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.39965e+00 3.11378e-01 -3.11150e-01 -3.60744e+00 -1.77574e-01 -2.14561e+00 +O 2.06343e+00 -2.13992e+00 2.73126e-01 -6.90485e-01 -2.13952e+00 -2.67290e+00 +H 3.71326e-01 5.09559e-01 -3.99541e-01 2.38362e+00 -1.95125e+00 -1.88401e-01 +H 1.82648e+00 -5.97604e-01 -1.00436e-01 -5.68250e-01 -4.03238e-01 8.36143e-01 +H 2.50328e+00 -2.88480e+00 7.98404e-01 -7.70824e-01 1.63632e+00 -1.08066e+00 +H 1.73710e+00 -2.59078e+00 -6.36736e-01 1.26340e+00 1.08249e+00 3.22913e+00 +H 1.58306e+00 1.04748e+00 2.13866e-01 1.99004e+00 1.95269e+00 2.02228e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.41502e+00 1.86420e-01 -3.49887e-01 -2.46903e+00 1.59033e+00 -1.75882e+00 +O 2.12729e+00 -2.02067e+00 1.72574e-01 -9.87639e-01 -6.78367e-01 3.35834e+00 +H 4.67823e-01 3.34596e-01 -5.42363e-01 -3.44556e-02 -1.11227e+00 -2.36844e-01 +H 1.69173e+00 -7.42788e-01 6.77731e-03 8.02742e-01 -1.53137e+00 6.34741e-01 +H 1.83145e+00 -2.43376e+00 1.09882e+00 9.77134e-01 1.06339e+00 -2.99276e+00 +H 1.85440e+00 -2.63181e+00 -5.15893e-01 -6.64350e-02 -3.90110e-01 -1.44411e-01 +H 1.60585e+00 1.06638e+00 -7.07096e-02 1.77763e+00 1.05836e+00 1.13968e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.51622e+00 1.23724e-01 -3.64836e-01 -2.01414e+00 1.13402e+00 -1.11168e+00 +O 2.02308e+00 -1.98781e+00 2.69138e-01 7.80200e-01 -1.97645e+00 -7.29913e-01 +H 5.50104e-01 1.81324e-01 -6.24770e-01 1.67825e+00 1.00470e+00 5.10065e-01 +H 1.74478e+00 -1.13126e+00 -2.12771e-01 4.45044e-01 2.01882e+00 8.52932e-01 +H 1.41631e+00 -2.14240e+00 1.00582e+00 -2.12496e-01 -6.45984e-01 -3.33686e-02 +H 1.95972e+00 -2.59619e+00 -4.91010e-01 -2.26708e-02 -1.03348e+00 8.91161e-01 +H 1.90038e+00 9.35347e-01 2.13854e-02 -6.54316e-01 -5.01453e-01 -3.79269e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.56256e+00 1.37921e-01 -4.42713e-01 2.10262e+00 1.32015e+00 -3.27237e-01 +O 1.91391e+00 -2.02063e+00 2.84934e-01 1.69867e+00 -1.87317e+00 -3.64234e+00 +H 6.47688e-01 3.68944e-01 -4.25566e-01 -1.07748e+00 7.26461e-01 8.05200e-02 +H 1.78675e+00 -9.47671e-01 -1.35775e-01 -1.89957e-01 2.54059e-01 8.46139e-01 +H 1.71923e+00 -2.33747e+00 1.16142e+00 1.17523e-01 -6.87882e-01 3.75357e-01 +H 2.34052e+00 -2.65039e+00 -4.46417e-01 -1.40712e+00 1.33166e+00 3.02352e+00 +H 2.18184e+00 8.80514e-01 -1.80679e-01 -1.24426e+00 -1.07126e+00 -3.55873e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.55514e+00 2.65492e-01 -5.41945e-01 -1.39281e-04 7.40823e-01 7.83461e-01 +O 1.83390e+00 -2.05698e+00 3.31327e-01 3.68970e+00 -6.77966e-01 -3.71477e+00 +H 7.79225e-01 8.01870e-01 -1.85119e-01 1.17190e+00 -9.24487e-01 -4.22072e-01 +H 1.73644e+00 -6.80955e-01 -6.56687e-02 -6.53393e-01 -4.20923e-01 -5.79522e-02 +H 1.75531e+00 -2.30506e+00 1.21214e+00 -5.17484e-01 -6.51030e-01 2.90463e+00 +H 2.72946e+00 -2.57218e+00 4.21343e-02 -3.11264e+00 1.79542e+00 7.30888e-01 +H 2.38786e+00 7.76621e-01 -4.22579e-01 -5.77969e-01 1.38259e-01 -2.24198e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.56226e+00 2.40261e-01 -5.63870e-01 -8.54355e-01 1.46130e+00 -1.08837e+00 +O 1.90393e+00 -2.17401e+00 3.65561e-01 1.19391e-01 -2.24534e+00 4.03699e+00 +H 7.22318e-01 7.30933e-01 -5.78835e-01 -6.77046e-02 -5.87745e-01 2.28802e-01 +H 1.73265e+00 -6.64260e-01 -2.72223e-01 -3.16547e-01 -2.50598e+00 1.17113e+00 +H 1.40934e+00 -2.43546e+00 1.33085e+00 1.95465e+00 1.15340e+00 -3.99717e+00 +H 2.74935e+00 -2.76548e+00 4.25456e-01 -2.14346e+00 1.62478e+00 -3.27698e-01 +H 2.32611e+00 7.86424e-01 -5.72888e-01 1.30807e+00 1.09955e+00 -2.36518e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.60214e+00 3.69852e-01 -6.09671e-01 1.34900e+00 6.60385e-01 -1.41733e-01 +O 1.85167e+00 -2.16387e+00 4.45563e-01 2.33197e+00 2.54675e+00 -3.60783e+00 +H 1.09177e+00 1.01447e+00 -6.99201e-02 -3.18767e-01 -9.80437e-01 3.12363e-01 +H 1.86577e+00 -5.52363e-01 -2.13463e-01 -8.07529e-01 2.87293e-01 4.36644e-01 +H 1.37986e+00 -2.51473e+00 1.11487e+00 -3.02062e+00 -1.50509e+00 3.66364e+00 +H 2.59118e+00 -2.75965e+00 3.95599e-01 7.94380e-01 -2.46071e-01 -4.28637e-01 +H 2.41430e+00 9.01631e-01 -8.18598e-01 -3.28431e-01 -7.62767e-01 -2.34463e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.51189e+00 1.58958e-01 -5.69935e-01 1.87872e+00 -2.42215e+00 -2.62129e+00 +O 1.94090e+00 -2.01017e+00 4.10755e-01 -1.91434e+00 -5.67039e+00 -1.10407e+00 +H 9.90371e-01 7.58815e-01 -1.38706e-01 -2.68938e+00 2.15932e+00 2.45390e+00 +H 1.77244e+00 -8.15852e-01 -2.43974e-01 -8.19358e-01 -8.06433e-01 1.03386e+00 +H 1.10187e+00 -2.78698e+00 3.65366e-01 2.88480e+00 3.71758e+00 3.51962e-01 +H 2.63046e+00 -2.70567e+00 1.03429e-01 -7.97376e-01 2.01647e+00 6.31757e-01 +H 2.30318e+00 5.94496e-01 -8.23283e-01 1.45691e+00 1.00564e+00 -7.46071e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.50788e+00 1.90787e-01 -5.58841e-01 2.42115e+00 4.14873e+00 1.46512e+00 +O 1.90586e+00 -1.96022e+00 4.26124e-01 -1.84441e+00 -8.01108e+00 4.63911e+00 +H 1.08240e+00 8.35153e-01 1.42401e-01 1.00339e+00 -1.67199e+00 -2.05308e+00 +H 1.81753e+00 -1.12808e+00 8.51730e-02 -9.90570e-01 6.03047e+00 -3.16730e+00 +H 1.06192e+00 -2.49272e+00 6.28373e-01 8.09839e-01 1.89655e+00 8.39348e-02 +H 2.35010e+00 -2.64437e+00 -3.56517e-02 1.96448e+00 -5.47955e-01 -1.49323e+00 +H 2.42933e+00 7.24071e-01 -7.63932e-01 -3.36391e+00 -1.84469e+00 5.25387e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.53584e+00 1.54590e-01 -5.05551e-01 -2.30444e+00 2.25506e+00 7.70351e-01 +O 1.92113e+00 -2.00717e+00 3.89414e-01 1.75620e+00 -3.51523e+00 -1.95259e+00 +H 7.41449e-01 8.30260e-01 -1.76671e-01 3.43270e+00 -2.40783e+00 -1.34645e+00 +H 1.74481e+00 -9.39396e-01 -1.36460e-02 -8.98824e-01 2.26593e-01 4.08691e-02 +H 1.24106e+00 -2.70720e+00 6.04242e-01 3.54087e-01 1.44691e+00 -8.06222e-02 +H 2.50842e+00 -2.53566e+00 -3.15729e-01 -1.46534e+00 1.71327e+00 2.12138e+00 +H 2.30221e+00 5.82518e-01 -9.42603e-01 -8.74354e-01 2.81267e-01 4.47032e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.55268e+00 3.21463e-01 -6.00979e-01 1.90897e+00 -1.95879e+00 -6.99729e-01 +O 1.91932e+00 -2.06043e+00 4.27735e-01 -5.02308e-01 1.16380e+00 5.17064e-01 +H 9.68687e-01 1.02825e+00 -4.26947e-01 -1.26552e+00 1.13185e+00 5.59437e-01 +H 1.92431e+00 -1.16467e+00 -1.63238e-01 -1.65010e+00 -1.11931e-01 1.50315e+00 +H 1.15467e+00 -2.48722e+00 9.12658e-01 3.81905e-01 1.45789e+00 -6.84986e-01 +H 2.29192e+00 -2.74079e+00 -8.73034e-02 1.22622e+00 -1.78411e+00 -1.21259e+00 +H 2.21184e+00 6.72399e-01 -1.21333e+00 -9.92040e-02 1.01315e-01 1.76968e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.62485e+00 3.47148e-01 -5.37866e-01 1.00306e+00 2.04303e-01 4.21066e-02 +O 1.86048e+00 -2.14763e+00 4.70207e-01 1.38119e+00 4.01080e+00 -8.81584e-02 +H 1.20445e+00 1.15525e+00 -2.01384e-01 -6.49086e-01 -5.60363e-01 4.60888e-01 +H 1.86064e+00 -1.07999e+00 6.20076e-02 -3.51992e-01 -1.42956e+00 -4.38765e-03 +H 1.32288e+00 -2.08240e+00 1.24556e+00 -6.68846e-01 -1.33004e-01 1.47673e+00 +H 1.49940e+00 -2.83106e+00 -5.66991e-02 -7.09543e-01 -1.28926e+00 -1.72904e+00 +H 2.41619e+00 7.82960e-01 -9.08546e-01 -4.80564e-03 -8.02949e-01 -1.58124e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.62123e+00 2.22948e-01 -5.47802e-01 8.90299e-02 -2.92348e+00 -2.52183e-02 +O 1.80267e+00 -2.10516e+00 4.01501e-01 -1.39395e+00 6.13715e-01 2.05124e+00 +H 1.23438e+00 8.54536e-01 3.19696e-02 -5.71944e-01 1.18944e+00 8.42940e-01 +H 1.64656e+00 -9.43932e-01 -4.94638e-02 -3.17273e-01 -7.97449e-02 -6.96915e-01 +H 1.51266e+00 -1.99397e+00 1.36289e+00 9.40182e-01 -1.18478e-01 -1.13848e+00 +H 1.22751e+00 -2.87718e+00 1.78969e-01 4.35153e-01 6.87938e-01 -7.72822e-01 +H 2.54939e+00 4.12906e-01 -6.52106e-01 8.18792e-01 6.30640e-01 -2.60833e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.73578e+00 2.16819e-01 -4.67700e-01 -3.03080e+00 -1.84379e-01 1.34211e+00 +O 1.69835e+00 -2.03976e+00 2.80266e-01 1.05466e+00 -6.78893e-01 2.29703e+00 +H 1.09235e+00 8.81492e-01 -9.22338e-02 8.67366e-01 -1.01870e+00 -4.78253e-01 +H 1.79563e+00 -9.45597e-01 3.79047e-02 -3.61730e-01 9.27201e-02 -2.69729e-01 +H 1.87742e+00 -2.40234e+00 1.21136e+00 -4.33850e-01 7.79923e-01 -1.91093e+00 +H 1.09442e+00 -2.59895e+00 -2.10002e-01 -3.54215e-01 -1.84982e-01 -2.27092e-01 +H 2.48492e+00 6.85884e-01 -7.31303e-01 2.25860e+00 1.19426e+00 -7.53029e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.70777e+00 2.05529e-01 -3.89184e-01 -3.57725e+00 3.86680e+00 1.39325e+00 +O 1.76715e+00 -2.03288e+00 2.97378e-01 -9.41357e-01 -2.87634e+00 -6.82724e+00 +H 8.45272e-01 7.72964e-01 5.38322e-02 3.48610e+00 -2.60242e+00 -1.71873e+00 +H 1.85968e+00 -1.03041e+00 -8.55629e-02 -5.04728e-01 3.88707e-01 -4.34570e-01 +H 1.77058e+00 -2.14102e+00 1.16343e+00 1.91923e-01 -5.99898e-01 6.73184e+00 +H 1.32422e+00 -2.87927e+00 -1.23592e-01 1.20409e+00 2.73205e+00 6.32720e-01 +H 2.15116e+00 9.13034e-01 -9.04668e-01 1.41178e-01 -9.08897e-01 2.22755e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.77299e+00 2.50870e-01 -3.35793e-01 -8.48986e-01 4.83894e+00 -2.25594e+00 +O 1.63220e+00 -2.04144e+00 2.60270e-01 6.67059e-01 -8.13493e+00 5.59495e+00 +H 7.72796e-01 4.43823e-01 -4.74905e-01 2.36285e+00 -2.08539e-01 3.16875e-01 +H 1.76700e+00 -1.16615e+00 1.04523e-01 1.45311e+00 6.01070e+00 -2.06969e+00 +H 2.21566e+00 -2.41059e+00 1.07519e+00 -1.82374e+00 1.43102e+00 -2.22960e+00 +H 1.69180e+00 -2.74272e+00 -3.88813e-01 3.04811e-03 1.04485e-01 -1.24432e+00 +H 2.24594e+00 1.17788e+00 -7.65543e-01 -1.81341e+00 -4.04172e+00 1.88769e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.66447e+00 2.46392e-01 -2.90527e-01 -5.24306e-01 8.29788e-01 -1.30726e+00 +O 1.76647e+00 -2.08682e+00 2.48989e-01 2.40992e+00 -4.19099e+00 -1.45720e+00 +H 7.66954e-01 6.93340e-01 -5.01947e-01 2.20507e+00 -1.01278e+00 2.68636e-01 +H 1.82872e+00 -1.08828e+00 -1.60642e-01 -3.58011e-01 7.82236e-01 7.48597e-01 +H 2.41108e+00 -2.38025e+00 9.63291e-01 -9.39395e-01 1.34009e+00 -2.52385e-01 +H 2.11098e+00 -2.80361e+00 -4.50860e-01 -1.55956e+00 2.09550e+00 1.34324e+00 +H 2.37670e+00 5.76583e-01 -9.00370e-01 -1.23375e+00 1.56124e-01 6.56408e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.64725e+00 4.15472e-01 -2.67144e-01 1.81908e+00 -2.59257e+00 2.36858e+00 +O 1.77359e+00 -2.19357e+00 1.64078e-01 -1.81256e+00 2.91488e+00 9.43963e-01 +H 8.49495e-01 5.04109e-01 -7.35984e-01 -1.27234e+00 8.35479e-01 -1.71198e+00 +H 1.70993e+00 -1.10452e+00 -2.94884e-02 1.01261e-01 -2.57075e-01 -8.79180e-02 +H 2.26235e+00 -2.33800e+00 9.56048e-01 5.52649e-01 -1.01765e-01 1.88072e+00 +H 2.20923e+00 -2.71734e+00 -4.55285e-01 1.12067e+00 -1.45906e+00 -2.68688e+00 +H 2.47657e+00 5.70971e-01 -7.31264e-01 -5.08799e-01 6.60006e-01 -7.06645e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.57100e+00 3.18352e-01 -2.38937e-01 2.74487e+00 -4.33274e-01 5.43250e-01 +O 1.82426e+00 -2.20367e+00 1.74681e-01 -4.48714e-01 1.80999e+00 2.67546e+00 +H 6.64790e-01 2.51297e-01 -4.04500e-01 -2.36756e+00 1.24546e+00 -7.12234e-01 +H 1.70965e+00 -1.12919e+00 -4.58303e-02 1.15615e+00 -6.67723e-01 5.64851e-01 +H 2.19458e+00 -2.48343e+00 1.09839e+00 -6.64458e-01 6.62873e-01 -2.45373e+00 +H 2.07926e+00 -2.71543e+00 -5.76135e-01 6.83688e-01 -1.00922e+00 -8.09039e-01 +H 2.00632e+00 1.19402e+00 -4.49940e-01 -1.10399e+00 -1.60815e+00 1.91511e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.65282e+00 2.81018e-01 -2.10609e-01 -1.16889e+00 1.13195e+00 -4.55576e-01 +O 1.73172e+00 -2.06502e+00 1.17998e-01 -2.52984e+00 -3.75295e-01 -8.37195e+00 +H 8.04302e-01 7.72416e-01 -3.94969e-01 1.48769e+00 -5.33296e-01 2.36574e-01 +H 1.66301e+00 -1.10692e+00 -2.23644e-01 -9.62023e-02 1.61707e+00 9.30257e-01 +H 2.02134e+00 -2.17940e+00 9.26719e-01 2.81215e+00 -1.03888e+00 6.76212e+00 +H 2.21042e+00 -2.51303e+00 -6.12319e-01 -3.64353e-04 -6.33646e-01 9.81134e-01 +H 2.41285e+00 8.86678e-01 -2.70480e-01 -5.04747e-01 -1.67993e-01 -8.25780e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.67412e+00 1.64773e-01 -1.92351e-01 -5.56737e-01 4.84590e+00 -3.91817e-01 +O 1.79536e+00 -2.03821e+00 2.56169e-02 -1.62540e+00 -2.86838e+00 3.33686e+00 +H 9.93602e-01 8.89364e-01 -3.17948e-01 8.24418e-01 -1.44496e+00 9.56893e-02 +H 1.64265e+00 -8.89598e-01 -1.59146e-01 -1.67243e-01 -1.19209e+00 1.64469e-01 +H 1.51802e+00 -2.42135e+00 9.64762e-01 8.91345e-01 1.13841e+00 -2.89350e+00 +H 2.56437e+00 -2.50898e+00 -2.69647e-01 7.26918e-01 -5.12141e-01 -3.16190e-01 +H 2.55947e+00 5.55387e-01 -1.55589e-01 -9.32774e-02 3.32518e-02 4.34519e-03 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.78084e+00 2.65220e-01 -1.03700e-01 1.42141e+00 3.89584e+00 -1.13116e-01 +O 1.61798e+00 -2.08990e+00 -1.21159e-01 1.08892e+00 1.54908e+00 -8.97582e+00 +H 1.03239e+00 8.94391e-01 -3.08559e-01 9.03216e-01 -1.32248e+00 2.42174e-01 +H 1.79600e+00 -1.03136e+00 -1.16839e-01 -5.86672e-01 9.18326e-01 -1.20224e+00 +H 1.40460e+00 -2.09451e+00 6.91530e-01 -2.89871e+00 -1.42096e+00 1.03043e+01 +H 2.47837e+00 -2.42095e+00 -2.26437e-01 2.15677e+00 -1.66486e+00 -2.74256e-01 +H 2.60996e+00 8.92240e-01 -9.22786e-02 -2.08487e+00 -1.95484e+00 1.89933e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.79217e+00 3.24200e-01 -5.14457e-02 2.75063e-01 -1.51514e+00 1.20401e+00 +O 1.72765e+00 -2.09415e+00 -3.31292e-02 -3.29037e+00 -7.39371e-01 2.35628e+00 +H 1.41226e+00 4.64255e-01 -9.02798e-01 -2.63281e-01 1.10091e+00 -1.17756e+00 +H 1.87023e+00 -9.64135e-01 -3.36443e-02 8.99300e-02 4.96723e-01 2.11754e-01 +H 9.06294e-01 -2.57070e+00 3.76107e-01 1.83794e+00 1.82453e+00 -7.02308e-01 +H 2.12284e+00 -2.77270e+00 -5.33051e-01 1.54341e+00 -9.34268e-01 -1.48344e+00 +H 2.48438e+00 9.61286e-01 1.95937e-01 -1.92657e-01 -2.33408e-01 -4.08935e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.82511e+00 2.85737e-01 -5.45577e-02 2.43390e+00 -1.14854e-01 2.02674e+00 +O 1.65448e+00 -2.10002e+00 -5.96840e-02 -2.71942e+00 1.31445e+00 5.02995e-01 +H 1.26398e+00 4.49552e-01 -8.03729e-01 2.08590e-02 8.54612e-01 -8.92337e-01 +H 1.81440e+00 -9.12745e-01 1.55107e-01 -1.45330e-01 5.04424e-01 -5.76108e-01 +H 9.61849e-01 -2.67482e+00 3.13693e-01 -1.35473e-02 5.60264e-01 8.50289e-02 +H 2.40251e+00 -2.61751e+00 -1.27094e-01 2.97890e+00 -1.79120e+00 -3.44606e-01 +H 2.68928e+00 8.46020e-01 5.92494e-02 -2.55534e+00 -1.32775e+00 -8.01683e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.78206e+00 2.64805e-01 -3.38361e-02 -6.13736e+00 5.94177e-01 -5.06467e+00 +O 1.64690e+00 -2.07935e+00 -2.30069e-02 2.73779e+00 -3.83435e+00 3.21782e-01 +H 1.43098e+00 7.99077e-01 -7.97669e-01 5.67036e-01 -3.68942e-01 1.02179e+00 +H 1.61414e+00 -7.05984e-01 -1.48188e-01 7.09619e-01 -2.09131e+00 7.46495e-01 +H 1.05938e+00 -2.66292e+00 4.58799e-01 -1.22584e+00 4.00755e-01 2.17985e-01 +H 2.45477e+00 -2.76137e+00 4.07618e-02 -1.78601e+00 2.73726e+00 -7.36230e-01 +H 2.42300e+00 6.54890e-01 4.10168e-01 5.13479e+00 2.56250e+00 3.49254e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.72627e+00 2.42563e-01 -7.64012e-02 1.07295e+00 7.49677e-02 -4.05834e-01 +O 1.74221e+00 -2.13633e+00 -6.21485e-02 2.20572e+00 -6.72071e-01 -5.02020e-01 +H 1.37939e+00 7.67991e-01 -8.00271e-01 -5.49494e-01 2.74521e-01 -4.96549e-01 +H 1.82002e+00 -9.02999e-01 -3.42084e-01 -6.70082e-01 -2.46355e-02 1.40896e+00 +H 1.01840e+00 -2.57541e+00 4.50336e-01 1.16415e+00 3.28549e-01 -4.00601e-01 +H 2.68391e+00 -2.55323e+00 -4.73541e-03 -2.83720e+00 4.30651e-01 2.16017e-01 +H 2.58874e+00 6.74807e-01 1.18194e-01 -3.86099e-01 -4.11935e-01 1.79978e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.75581e+00 2.96304e-01 -4.07025e-02 -1.01306e+00 6.58212e+00 -1.67291e+00 +O 1.63770e+00 -2.08763e+00 -6.64205e-02 1.54858e+00 -3.67042e+00 3.65856e+00 +H 1.21348e+00 5.18198e-01 -9.82797e-01 2.43066e+00 -9.84721e-02 3.67843e+00 +H 1.95374e+00 -6.24728e-01 -2.95297e-02 6.88645e-01 -3.76278e+00 4.23453e-01 +H 1.18903e+00 -2.42735e+00 8.20270e-01 5.25486e-01 1.33361e+00 -2.52689e+00 +H 2.45305e+00 -2.72838e+00 6.64395e-02 -1.87201e+00 1.82117e+00 -1.13971e+00 +H 2.40089e+00 9.94205e-01 4.77946e-01 -2.30826e+00 -2.20521e+00 -2.42085e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.71559e+00 2.06580e-01 -1.32837e-01 1.26768e+00 2.74014e+00 7.40765e+00 +O 1.82320e+00 -2.03969e+00 3.91103e-02 -2.80895e-01 -7.01512e-01 1.37310e+00 +H 1.93119e+00 2.69870e-01 -9.85329e-01 1.45630e+00 1.30825e+00 -5.77194e+00 +H 1.71298e+00 -9.79270e-01 -1.23653e-02 1.55408e-01 1.25419e+00 3.45411e-01 +H 1.09350e+00 -2.58854e+00 2.18296e-01 -1.81765e+00 -1.10431e+00 5.54859e-01 +H 2.42789e+00 -2.50729e+00 -4.71056e-01 2.06967e+00 -1.23817e+00 -1.60944e+00 +H 2.44763e+00 7.84609e-01 4.50684e-01 -2.85053e+00 -2.25866e+00 -2.29978e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.67350e+00 2.77428e-01 -2.56220e-01 -6.94551e-01 1.70946e+00 -1.94837e+00 +O 1.83453e+00 -2.06613e+00 1.24448e-01 -1.59380e+00 -1.95689e+00 -7.02469e-01 +H 1.53708e+00 1.06468e+00 -8.98572e-01 2.58603e-01 -2.16573e+00 1.29268e+00 +H 1.77875e+00 -9.97977e-01 -4.35359e-02 -1.19043e+00 -2.11866e-01 -2.77205e-01 +H 9.43097e-01 -2.63479e+00 1.75645e-01 2.39313e+00 2.02870e+00 -5.93937e-02 +H 2.25892e+00 -2.32036e+00 -7.24139e-01 1.57978e-02 -5.22789e-01 4.14655e-01 +H 2.16044e+00 6.08304e-01 4.71933e-01 8.11298e-01 1.11921e+00 1.28013e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.65475e+00 3.81364e-01 -2.17631e-01 2.11960e+00 -3.34655e-01 1.85141e-01 +O 1.80311e+00 -2.16308e+00 1.36944e-01 3.48140e-01 -6.36920e-02 -4.51673e-01 +H 1.79231e+00 7.08791e-01 -1.13852e+00 -4.00833e-01 -2.67676e-01 4.20916e-01 +H 1.67605e+00 -8.07249e-01 -2.08183e-01 5.50010e-01 1.01473e+00 6.29963e-01 +H 1.15057e+00 -2.56704e+00 7.22420e-01 -1.29330e-01 1.36569e-01 2.27149e-02 +H 2.34216e+00 -2.91197e+00 -2.21415e-01 -5.01600e-01 1.10884e+00 1.48299e-01 +H 2.43222e+00 8.51216e-01 2.99037e-01 -1.98602e+00 -1.59417e+00 -9.55413e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.59500e+00 3.28246e-01 -2.22368e-01 2.08109e-01 3.24194e+00 -2.54465e+00 +O 1.85380e+00 -2.18497e+00 1.64216e-01 -1.05030e+00 2.00451e+00 2.16716e+00 +H 1.74207e+00 9.08324e-01 -1.08771e+00 -3.65546e-01 -2.66507e+00 1.80691e+00 +H 1.67705e+00 -7.64207e-01 -7.82942e-02 4.41538e-01 -4.47727e-01 5.39382e-01 +H 1.21507e+00 -2.52335e+00 9.20016e-01 1.57878e+00 3.26365e-01 -3.10509e+00 +H 1.80324e+00 -2.48454e+00 -7.49777e-01 -7.87364e-01 -1.24048e+00 4.07912e-01 +H 1.65101e+00 1.05862e+00 4.27248e-01 -2.52024e-02 -1.21953e+00 7.28366e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.62903e+00 3.71153e-01 -3.97264e-01 3.70623e-01 -8.47190e-01 4.75648e-01 +O 1.88190e+00 -2.20444e+00 2.71957e-01 -3.92671e+00 1.59538e+00 -1.34526e+00 +H 2.12149e+00 8.08319e-01 -1.09807e+00 -6.53555e-02 -2.72068e-01 -6.34424e-01 +H 1.74573e+00 -1.12011e+00 -7.13542e-02 5.96689e-01 -5.36837e-01 1.04539e+00 +H 9.32351e-01 -2.44331e+00 6.93075e-01 2.75467e+00 5.98889e-01 -7.89888e-01 +H 1.75759e+00 -2.55210e+00 -6.54280e-01 5.40111e-01 -5.84903e-01 7.45786e-01 +H 1.93911e+00 8.70082e-01 3.64484e-01 -2.70040e-01 4.66801e-02 5.02740e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.60981e+00 2.50306e-01 -3.60394e-01 8.16583e-01 1.30585e+00 9.42490e-02 +O 1.84640e+00 -2.05983e+00 2.83227e-01 4.10611e-01 4.42045e+00 5.36106e+00 +H 2.33138e+00 6.91362e-01 -1.01730e+00 -2.65252e+00 -8.83403e-01 2.72388e+00 +H 1.83208e+00 -8.73793e-01 1.48669e-02 -4.67793e-01 4.48039e-01 -8.05345e-01 +H 1.70233e+00 -2.30540e+00 1.23661e+00 2.63754e-01 3.90445e-01 -1.23993e+00 +H 1.78074e+00 -2.79546e+00 -1.95229e-01 -4.56244e-01 -4.62347e+00 -3.68881e+00 +H 1.07222e+00 8.25507e-01 3.33402e-01 2.08560e+00 -1.05793e+00 -2.44511e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.64910e+00 1.63976e-01 -4.95480e-01 -3.74031e+00 1.24644e+00 7.74102e-01 +O 1.78461e+00 -1.99159e+00 3.19712e-01 8.93469e-02 -2.10978e+00 3.41748e+00 +H 2.40275e+00 4.01167e-01 -9.58591e-01 2.60059e+00 1.40143e+00 -1.18844e+00 +H 1.64887e+00 -7.16935e-01 -6.62373e-02 8.21772e-01 -2.66552e+00 1.01184e-02 +H 1.69793e+00 -2.10126e+00 1.34991e+00 3.04718e-01 -2.90332e-02 -2.88207e+00 +H 2.23899e+00 -2.80322e+00 -1.58183e-02 -5.21092e-01 9.64103e-01 3.22252e-01 +H 1.21008e+00 7.44896e-01 1.38423e-01 4.45011e-01 1.19223e+00 -4.53426e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.66708e+00 1.83876e-01 -5.81704e-01 -1.52308e+00 -5.32422e+00 -7.86827e-01 +O 1.73588e+00 -2.04331e+00 5.16544e-01 6.13124e-01 -6.20780e-01 -2.00036e+00 +H 2.41984e+00 2.85273e-01 -1.09744e+00 2.30029e+00 1.39035e+00 -1.45418e+00 +H 1.73929e+00 -9.72485e-01 -1.29067e-01 -3.50927e-01 6.57027e-01 9.38196e-01 +H 2.03824e+00 -2.09646e+00 1.41722e+00 7.99876e-02 5.19676e-01 1.09283e+00 +H 2.28610e+00 -2.73748e+00 7.70679e-02 -7.03692e-01 4.78869e-01 4.51371e-02 +H 1.43911e+00 8.26324e-01 1.74280e-02 -4.15686e-01 2.89911e+00 2.16504e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.60476e+00 1.58774e-01 -6.15203e-01 1.98156e-01 3.63747e+00 -7.67921e-01 +O 1.84006e+00 -1.99570e+00 5.12617e-01 -8.27415e-01 -1.82800e+00 -5.39779e+00 +H 2.37750e+00 7.33127e-01 -1.14823e+00 -3.21752e+00 -2.03779e+00 2.23074e+00 +H 1.85223e+00 -9.75913e-01 -8.64406e-02 -4.74384e-01 1.00418e-01 2.68613e-01 +H 2.35769e+00 -1.93152e+00 1.23837e+00 2.54972e+00 8.03606e-01 4.57704e+00 +H 2.33491e+00 -2.76305e+00 3.58224e-02 -1.51452e+00 1.62065e+00 4.57458e-01 +H 7.92963e-01 7.99144e-01 -2.68307e-01 3.28591e+00 -2.29638e+00 -1.36815e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.64897e+00 1.61970e-01 -7.62473e-01 -3.33689e+00 1.88297e-01 1.95297e+00 +O 1.76905e+00 -1.96624e+00 5.94492e-01 1.98332e+00 3.26186e+00 3.93398e+00 +H 2.22134e+00 3.84998e-01 -1.48805e+00 2.30600e-01 2.57604e-01 -6.64119e-01 +H 1.70184e+00 -9.36514e-01 -3.98930e-02 5.44847e-01 -1.20864e-01 5.34771e-02 +H 2.42800e+00 -2.16524e+00 1.41562e+00 -2.13777e+00 1.02038e+00 -2.88654e+00 +H 1.69952e+00 -2.71786e+00 8.80630e-02 -2.63009e-01 -3.06995e+00 -2.01481e+00 +H 7.45178e-01 6.98152e-01 -7.47092e-01 2.97896e+00 -1.53727e+00 -3.74985e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.62127e+00 1.75706e-01 -7.31574e-01 -3.48160e+00 -2.85833e+00 3.35986e+00 +O 1.90799e+00 -1.93813e+00 6.45099e-01 -2.03094e+00 -5.78340e-02 -9.05723e-01 +H 2.33252e+00 5.16499e-01 -1.22925e+00 4.16461e-02 1.72097e+00 -1.37474e+00 +H 1.88001e+00 -1.04903e+00 1.48472e-01 1.08151e-01 1.27977e+00 -6.91849e-01 +H 2.69085e+00 -2.11569e+00 1.13109e+00 1.54418e+00 -5.67279e-01 7.53906e-01 +H 1.61555e+00 -2.63039e+00 2.16378e-02 4.07422e-01 -2.19069e-01 4.14070e-01 +H 6.17369e-01 3.91249e-01 -5.88668e-01 3.41118e+00 7.01821e-01 -1.55552e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.61796e+00 9.89055e-02 -7.51451e-01 5.59389e+00 -2.59199e-01 -1.26894e+00 +O 1.90224e+00 -1.84661e+00 6.21557e-01 -2.59602e+00 -1.53437e-01 -1.71259e+00 +H 2.04161e+00 3.22791e-01 -1.64880e+00 -7.39336e-02 -6.87586e-01 2.01851e+00 +H 1.77559e+00 -1.06530e+00 -6.19797e-02 8.15187e-01 1.25323e+00 -2.45785e-01 +H 2.55941e+00 -2.01384e+00 1.24076e+00 2.23832e+00 -2.80752e-01 1.81241e+00 +H 1.30611e+00 -2.56993e+00 4.40374e-01 -1.67714e-01 -8.06542e-01 2.25103e-01 +H 7.74768e-01 2.26529e-01 -9.82264e-01 -5.80989e+00 9.34303e-01 -8.28687e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.55347e+00 4.55710e-02 -6.72953e-01 2.52057e+00 5.96214e-01 -1.09379e+00 +O 1.95548e+00 -1.93310e+00 6.08713e-01 8.51362e-01 1.10621e+00 1.96909e-01 +H 2.17679e+00 3.90951e-01 -1.38077e+00 -7.30742e-01 -5.98559e-01 1.15898e+00 +H 1.82277e+00 -9.92554e-01 -1.96647e-01 -7.46622e-01 -3.67876e-01 4.02049e-01 +H 2.54126e+00 -1.58049e+00 1.37541e+00 -1.72513e+00 -2.05847e+00 -1.35500e+00 +H 1.49103e+00 -2.81842e+00 5.53639e-01 1.22667e+00 1.38586e+00 9.04718e-01 +H 6.86381e-01 2.04947e-01 -1.01442e+00 -1.39620e+00 -6.33647e-02 -2.13947e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.49614e+00 -4.55150e-02 -8.98175e-01 -3.99713e+00 1.88572e+00 -7.12107e-01 +O 1.93351e+00 -1.80884e+00 7.36163e-01 8.22363e-01 1.33457e+00 -3.69929e-01 +H 2.00406e+00 4.45582e-01 -1.54300e+00 7.18621e-01 -4.33459e-02 -2.58843e-01 +H 1.78260e+00 -1.17904e+00 -2.56487e-03 -1.16339e+00 8.50737e-01 -1.84907e+00 +H 2.59533e+00 -1.41569e+00 1.27522e+00 1.02650e+00 -3.06732e-01 1.69300e+00 +H 1.51193e+00 -2.62374e+00 8.81885e-01 -7.60931e-01 -1.85763e+00 5.39622e-01 +H 5.24624e-01 3.93388e-01 -1.07662e+00 3.35402e+00 -1.86330e+00 9.57287e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.49448e+00 -3.89266e-02 -8.27031e-01 -1.31161e+00 -2.01202e-01 1.99368e-01 +O 1.98396e+00 -1.75768e+00 8.07514e-01 2.52773e+00 -2.65829e+00 3.02986e+00 +H 2.16697e+00 1.46383e-01 -1.44469e+00 1.66482e+00 6.28183e-01 -1.24678e+00 +H 1.94215e+00 -1.17482e+00 6.40030e-04 -6.06045e-01 1.27118e+00 -8.52657e-01 +H 2.73957e+00 -1.51691e+00 1.51763e+00 -2.23522e+00 -5.84612e-01 -2.28218e+00 +H 2.06561e+00 -2.74747e+00 5.71755e-01 -1.19241e-01 1.87237e+00 4.76074e-01 +H 6.94201e-01 1.48904e-01 -1.35607e+00 7.95921e-02 -3.27629e-01 6.76374e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.40382e+00 -1.05742e-01 -9.72701e-01 1.81592e+00 -1.56245e-01 -1.16586e+00 +O 1.97242e+00 -1.72743e+00 8.30532e-01 -5.29208e-01 -1.59503e-01 6.09943e-01 +H 1.78113e+00 -2.29122e-02 -1.90375e+00 -5.41056e-01 -1.95961e-01 1.77608e+00 +H 1.77894e+00 -1.05321e+00 8.35103e-02 7.71975e-02 6.59071e-01 -1.00038e+00 +H 2.40740e+00 -1.38000e+00 1.61238e+00 2.41238e-01 4.19136e-01 4.62694e-01 +H 2.38929e+00 -2.54453e+00 5.66136e-01 3.32640e-01 -7.12278e-01 -4.25329e-01 +H 4.69849e-01 -1.36954e-01 -1.08762e+00 -1.39669e+00 1.45720e-01 -2.57132e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.43966e+00 -6.31325e-03 -9.78384e-01 2.31140e+00 -1.84546e+00 2.11571e+00 +O 1.97662e+00 -1.73892e+00 9.43085e-01 4.90475e-01 2.40866e+00 7.48788e-01 +H 1.97967e+00 -3.52427e-02 -1.80452e+00 -1.14451e+00 -1.69005e-02 5.06525e-01 +H 1.67228e+00 -8.60632e-01 -1.21265e-01 2.48681e-01 7.59217e-01 -1.24905e-01 +H 2.28723e+00 -1.25908e+00 1.83280e+00 -7.59684e-01 -1.52236e+00 -2.81909e+00 +H 2.72979e+00 -2.22599e+00 5.64409e-01 5.63353e-02 -1.02226e-01 6.44142e-01 +H 4.96871e-01 4.33345e-02 -1.01646e+00 -1.20266e+00 3.19063e-01 -1.07122e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.37720e+00 -1.28615e-01 -1.06920e+00 -6.94269e-01 1.44913e+00 4.94716e+00 +O 1.97814e+00 -1.77092e+00 8.75218e-01 4.09555e-01 1.33065e+00 9.61270e-02 +H 1.38364e+00 -2.99797e-01 -1.99383e+00 -6.50184e-01 6.56541e-01 -1.26871e+00 +H 1.71233e+00 -1.12874e+00 2.39107e-02 3.73187e-01 -4.12176e-01 -9.38285e-05 +H 2.00653e+00 -1.15837e+00 1.67648e+00 1.95486e-01 -1.19824e+00 -1.02999e+00 +H 2.85233e+00 -2.25199e+00 7.71024e-01 -1.09916e+00 8.05620e-01 1.13605e-01 +H 8.81075e-01 6.95401e-01 -6.13758e-01 1.46540e+00 -2.63149e+00 -2.85806e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.50082e+00 -1.62171e-01 -1.06772e+00 1.30749e+00 -2.84839e+00 -5.41877e-02 +O 1.97158e+00 -1.67041e+00 8.79928e-01 1.54418e+00 -9.44925e-01 -8.35044e-01 +H 1.49889e+00 -5.16302e-01 -1.98014e+00 -5.51836e-02 3.92269e-01 6.43422e-01 +H 1.95123e+00 -9.67990e-01 -2.65323e-02 -5.86505e-01 -4.89196e-02 5.68780e-01 +H 1.53910e+00 -1.43425e+00 1.68883e+00 -9.34214e-01 8.19841e-01 7.02979e-01 +H 2.72447e+00 -2.25624e+00 1.17616e+00 -5.94673e-01 8.84758e-01 -1.09477e+00 +H 1.13798e+00 6.94851e-01 -1.04792e+00 -6.81101e-01 1.74534e+00 6.89034e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.60644e+00 -1.91933e-01 -1.00285e+00 -5.45427e-01 3.60436e+00 1.13557e+00 +O 1.87884e+00 -1.62308e+00 8.68799e-01 2.25351e+00 2.64506e-01 -1.37029e+00 +H 2.05370e+00 -5.18280e-01 -1.84236e+00 -6.75610e-01 1.46108e+00 1.26756e+00 +H 1.78628e+00 -7.68148e-01 1.31811e-01 -2.47578e-01 -7.60210e-01 -9.38027e-01 +H 1.29724e+00 -1.61792e+00 1.60591e+00 -6.86891e-01 -4.62214e-02 1.54535e+00 +H 2.84110e+00 -1.73017e+00 1.09296e+00 -1.24800e+00 -8.76971e-02 3.49817e-01 +H 1.42675e+00 8.99069e-01 -7.93981e-01 1.15001e+00 -4.43591e+00 -1.99004e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.57754e+00 -2.27675e-01 -9.45949e-01 -1.12424e-01 2.17096e+00 7.97915e-02 +O 1.84393e+00 -1.67649e+00 8.54445e-01 4.02611e+00 -4.14498e-01 1.88092e+00 +H 1.70029e+00 -4.35192e-01 -1.88877e+00 -6.76758e-02 7.69948e-01 3.28858e-01 +H 1.76804e+00 -1.13697e+00 -3.68418e-02 -3.16884e-01 1.01948e+00 -5.27881e-01 +H 1.07122e+00 -1.65250e+00 1.39470e+00 -1.15019e+00 6.78097e-02 9.10816e-01 +H 2.68898e+00 -1.36620e+00 1.39592e+00 -2.51158e+00 -9.88023e-01 -1.37048e+00 +H 1.55686e+00 7.72902e-01 -6.97226e-01 1.32630e-01 -2.62577e+00 -1.30197e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.66783e+00 -2.03964e-01 -9.95225e-01 -1.91233e+00 2.03903e+00 -5.06961e-01 +O 1.83636e+00 -1.56433e+00 8.24985e-01 2.02599e+00 2.53961e-01 1.18473e+00 +H 1.02219e+00 -6.23194e-01 -1.62748e+00 6.49334e-01 1.06542e+00 1.51810e-01 +H 1.51022e+00 -8.11909e-01 -9.05291e-02 1.00011e+00 -1.17658e-02 2.70666e-01 +H 1.21620e+00 -1.96432e+00 1.40368e+00 -1.16984e+00 -7.64410e-01 9.68417e-01 +H 2.59918e+00 -1.26526e+00 1.39882e+00 -1.02457e+00 -4.15406e-01 -9.71332e-01 +H 1.38571e+00 7.60468e-01 -7.54411e-01 4.31362e-01 -2.16680e+00 -1.09726e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.74835e+00 -2.56126e-01 -1.00830e+00 -5.31369e-01 7.09073e-01 -9.36133e-01 +O 1.81475e+00 -1.59088e+00 8.89420e-01 -1.95772e+00 -2.92391e+00 3.82766e+00 +H 1.62155e+00 -8.34019e-01 -1.84164e+00 -9.86514e-02 2.26832e+00 1.53913e+00 +H 1.68619e+00 -9.24668e-01 1.07194e-01 -7.48289e-02 7.06930e-01 -1.20858e+00 +H 8.82113e-01 -2.13809e+00 1.24063e+00 4.20156e+00 2.48302e+00 -9.39810e-01 +H 2.53159e+00 -1.31718e+00 1.56863e+00 -2.02897e+00 -8.80924e-01 -1.06200e+00 +H 1.40862e+00 7.03626e-01 -9.53464e-01 4.90055e-01 -2.36235e+00 -1.22032e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.69494e+00 -2.17379e-01 -1.07480e+00 -6.79360e-01 2.28715e+00 1.02556e+00 +O 1.79550e+00 -1.60336e+00 9.19058e-01 1.90972e+00 2.33343e+00 2.43689e+00 +H 1.62806e+00 -8.02939e-01 -1.83729e+00 -2.64637e-01 8.27484e-01 -5.97242e-01 +H 1.59788e+00 -9.77337e-01 1.03339e-01 1.37649e-01 6.76252e-01 -6.76662e-01 +H 1.22964e+00 -2.33790e+00 1.03404e+00 -1.28829e+00 -1.46349e+00 4.23996e-01 +H 1.98884e+00 -1.10638e+00 1.80984e+00 -6.09220e-01 -1.34095e+00 -2.23648e+00 +H 1.37477e+00 7.73222e-01 -1.17689e+00 7.94042e-01 -3.31997e+00 -3.76154e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.72454e+00 -2.45382e-01 -1.12271e+00 2.99467e-01 -6.45211e+00 4.12136e+00 +O 1.83994e+00 -1.62714e+00 9.75051e-01 -2.23109e-01 4.35030e-02 -3.11652e+00 +H 1.91044e+00 -7.57103e-01 -1.86427e+00 4.86426e-01 -4.43681e-01 -2.49750e+00 +H 1.83577e+00 -9.47111e-01 5.06414e-02 3.30966e-01 -2.80566e-01 3.41132e-02 +H 9.44049e-01 -1.98357e+00 8.71019e-01 -2.22320e-01 -4.65992e-01 5.34708e-01 +H 1.82999e+00 -1.01557e+00 1.68182e+00 -1.24089e-02 1.10777e+00 2.00115e+00 +H 1.61411e+00 6.16478e-01 -1.13923e+00 -6.59027e-01 6.49102e+00 -1.07719e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.65435e+00 -2.83233e-01 -1.19582e+00 2.91718e-01 -2.50909e+00 1.81172e+00 +O 1.78691e+00 -1.55521e+00 1.08287e+00 -2.08977e+00 -3.40240e-02 1.22708e+00 +H 2.43943e+00 -4.81254e-01 -1.80059e+00 -1.64616e+00 1.60691e+00 9.79385e-01 +H 1.64876e+00 -9.91649e-01 -8.19089e-03 5.82408e-01 6.81227e-01 4.00607e-01 +H 1.11689e+00 -2.33019e+00 1.05183e+00 1.46976e+00 1.53643e+00 4.12833e-01 +H 1.68900e+00 -1.09439e+00 2.05658e+00 2.14270e-01 -1.28852e+00 -3.61370e+00 +H 1.19357e+00 5.57622e-01 -1.01080e+00 1.17779e+00 7.04086e-03 -1.21794e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.74452e+00 -3.68628e-01 -1.19170e+00 -4.61813e+00 3.32163e+00 -3.71465e+00 +O 1.80879e+00 -1.51525e+00 1.07337e+00 -4.68439e-01 -3.06432e+00 -1.90604e+00 +H 2.57882e+00 -3.58037e-01 -1.52256e+00 4.51260e+00 2.00852e-01 -2.11522e+00 +H 1.76790e+00 -7.26790e-01 -3.75514e-01 -2.46773e-02 -3.54322e+00 6.47205e+00 +H 1.38898e+00 -2.43653e+00 1.19158e+00 1.01078e+00 2.13136e+00 -2.59449e-01 +H 1.57232e+00 -1.03298e+00 1.82568e+00 -5.49400e-01 1.10608e+00 2.07589e+00 +H 1.39229e+00 5.41544e-01 -1.07298e+00 1.37118e-01 -1.52291e-01 -5.52584e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.64931e+00 -3.53360e-01 -1.21159e+00 3.43519e-02 6.92349e-01 -2.71780e+00 +O 1.79718e+00 -1.49729e+00 1.09518e+00 -2.01299e+00 1.21010e+00 2.41810e+00 +H 2.51499e+00 -3.74077e-01 -1.68268e+00 -6.25539e-01 1.60794e-01 4.53863e-01 +H 1.63267e+00 -5.67288e-01 -2.70205e-01 1.23859e-01 -1.06267e+00 2.20211e+00 +H 1.56653e+00 -2.45728e+00 1.12010e+00 1.49713e-01 1.00814e+00 7.30380e-02 +H 1.29558e+00 -1.06021e+00 1.93251e+00 1.76847e+00 -1.73232e+00 -2.74454e+00 +H 9.61711e-01 2.35432e-01 -1.59470e+00 5.62154e-01 -2.76375e-01 3.15234e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.70032e+00 -3.84421e-01 -1.24340e+00 7.32125e-01 1.53134e+00 -2.41008e+00 +O 1.85496e+00 -1.47776e+00 1.07590e+00 5.79050e-01 -3.12453e+00 -2.26313e+00 +H 2.54620e+00 -2.19255e-01 -1.70515e+00 1.34135e-01 -7.62609e-01 1.15411e-01 +H 1.80748e+00 -1.00427e+00 -4.41328e-01 -5.52374e-01 7.33475e-01 1.79220e+00 +H 1.76012e+00 -2.50895e+00 1.18095e+00 -4.41351e-02 3.30752e+00 5.54841e-01 +H 1.52699e+00 -9.23503e-01 1.77255e+00 -4.85711e-01 -3.25654e-01 9.48372e-01 +H 1.29446e+00 5.26457e-01 -1.32626e+00 -3.63107e-01 -1.35943e+00 1.26245e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.59529e+00 -3.69505e-01 -1.23846e+00 1.69347e+00 -8.74918e-02 9.25658e-01 +O 1.78647e+00 -1.40653e+00 1.09194e+00 5.93271e-02 6.49079e+00 -2.21176e+00 +H 2.49694e+00 -1.08494e-01 -1.61372e+00 -1.82765e+00 -1.27044e-01 3.91541e-01 +H 1.77586e+00 -8.31549e-01 -1.12460e-01 -8.34777e-01 -1.50559e-01 -6.56297e-01 +H 1.75641e+00 -2.25594e+00 1.32071e+00 1.74927e-01 -6.03793e+00 8.82888e-01 +H 1.10898e+00 -9.96338e-01 1.63294e+00 -2.10489e-01 4.80821e-01 3.47734e-01 +H 8.94974e-01 3.09344e-01 -1.41503e+00 9.45204e-01 -5.68608e-01 3.20326e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.60542e+00 -4.61225e-01 -1.30105e+00 7.54006e-01 -2.74934e-01 -5.80337e-01 +O 1.88037e+00 -1.36744e+00 1.20369e+00 -2.48692e+00 1.56352e+00 1.29822e+00 +H 2.35527e+00 1.02231e-01 -1.56671e+00 3.52651e-01 -4.54850e-01 6.47587e-01 +H 1.61642e+00 -1.01962e+00 -4.37199e-01 1.07361e-01 8.17282e-01 6.32318e-01 +H 2.26987e+00 -2.22492e+00 1.36922e+00 -5.03915e-02 -4.00440e-01 5.33540e-01 +H 1.20539e+00 -1.12269e+00 1.99591e+00 2.46580e+00 -1.18317e+00 -2.73827e+00 +H 8.18065e-01 -3.03674e-02 -1.62637e+00 -1.14241e+00 -6.73600e-02 2.06870e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.64060e+00 -5.57081e-01 -1.24769e+00 3.50009e+00 3.68885e-01 6.30913e-01 +O 1.81107e+00 -1.28688e+00 1.15623e+00 2.24396e+00 -2.25432e+00 -3.45198e+00 +H 2.27253e+00 1.82739e-01 -1.43065e+00 -6.31877e-01 -5.55498e-01 -1.43143e-01 +H 1.77034e+00 -8.53764e-01 -2.54287e-01 -7.51931e-01 -4.16842e-01 4.82890e-01 +H 2.18895e+00 -2.08324e+00 1.56095e+00 -1.18235e-01 2.77289e-01 -2.25667e-01 +H 1.37636e+00 -8.18302e-01 1.78407e+00 -2.10089e+00 2.23389e+00 3.19663e+00 +H 7.97907e-01 -3.85709e-01 -1.60558e+00 -2.14119e+00 3.46632e-01 -4.89585e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.71443e+00 -6.18352e-01 -1.22155e+00 -1.29286e+00 2.59676e-01 -3.09378e+00 +O 1.83130e+00 -1.22648e+00 1.05000e+00 -3.46194e-01 -1.94340e+00 4.42337e+00 +H 2.35674e+00 8.47508e-02 -1.25990e+00 3.09055e-01 1.12024e+00 -6.52331e-01 +H 1.79375e+00 -9.83167e-01 -3.26181e-01 -5.82109e-01 -9.80490e-01 2.59215e+00 +H 2.05096e+00 -2.15882e+00 1.46237e+00 -5.22738e-01 2.61034e+00 -1.36905e+00 +H 1.40775e+00 -7.41121e-01 1.86108e+00 1.06782e+00 -1.06320e+00 -2.32001e+00 +H 7.85309e-01 -3.93251e-01 -1.51756e+00 1.36715e+00 -3.13302e-03 4.19728e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.80159e+00 -6.02147e-01 -1.12498e+00 3.66209e-01 -1.37589e+00 -3.05147e-03 +O 1.75414e+00 -1.11493e+00 1.11399e+00 7.45899e-01 -4.26701e+00 6.13871e-01 +H 2.12680e+00 2.07251e-01 -1.47630e+00 3.57237e-01 1.34409e+00 -5.54788e-01 +H 1.77024e+00 -8.31785e-01 -4.86831e-02 1.01294e-01 7.27437e-01 4.66496e-01 +H 1.70461e+00 -2.14128e+00 1.24508e+00 3.63195e-01 2.55573e+00 -3.26167e-01 +H 1.22610e+00 -7.78466e-01 1.81463e+00 -9.20428e-01 1.01417e+00 9.10563e-01 +H 9.85600e-01 -8.95582e-01 -1.49810e+00 -1.01345e+00 1.41634e-03 -1.10698e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.73202e+00 -6.67298e-01 -1.20183e+00 4.09061e+00 2.01825e+00 5.15236e-01 +O 1.67887e+00 -1.20150e+00 1.04628e+00 -8.43992e-01 1.58733e+00 4.24151e+00 +H 2.61851e+00 -2.56056e-01 -1.63435e+00 -3.54933e+00 -1.75353e+00 6.18508e-01 +H 1.81009e+00 -9.61249e-01 -3.73902e-02 -5.87912e-01 9.03482e-01 -1.07301e+00 +H 1.60694e+00 -2.10646e+00 1.25370e+00 1.18380e-01 -2.26351e+00 7.52250e-02 +H 1.29306e+00 -7.69905e-01 1.91087e+00 1.03207e+00 -2.58371e-01 -2.82370e+00 +H 1.01946e+00 -1.07858e+00 -1.66402e+00 -2.59846e-01 -2.33653e-01 -1.55390e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.82017e+00 -6.37809e-01 -1.21336e+00 -6.98801e-01 -7.20176e-01 2.26950e-01 +O 1.70703e+00 -1.09542e+00 1.07261e+00 -1.02944e+00 -2.10547e+00 1.75578e+00 +H 2.62113e+00 -1.35103e-01 -1.33525e+00 4.06164e-01 5.67966e-01 -5.49365e-01 +H 1.51644e+00 -7.39763e-01 -1.96840e-01 5.31292e-01 -4.93268e-01 4.17606e-01 +H 1.37754e+00 -1.97663e+00 1.51165e+00 8.38208e-01 2.42338e+00 -1.29428e+00 +H 1.61733e+00 -4.04830e-01 1.74404e+00 -5.70850e-02 -1.12469e-01 1.01762e-01 +H 1.12229e+00 -5.85340e-01 -1.86728e+00 9.69481e-03 4.39919e-01 -6.58483e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.73095e+00 -6.79344e-01 -1.16362e+00 5.87223e+00 1.92968e+00 2.15885e+00 +O 1.75306e+00 -1.15690e+00 1.10172e+00 1.29112e+00 -4.02465e+00 -8.33805e-01 +H 2.59851e+00 -9.63170e-01 -1.56058e+00 -1.68272e-02 8.64286e-01 5.07554e-01 +H 1.73856e+00 -1.13730e+00 -2.22815e-01 -6.98318e-01 2.73637e-01 1.24736e+00 +H 1.64145e+00 -1.93460e+00 1.68293e+00 1.07549e-01 4.50346e-01 -3.67725e-01 +H 1.44374e+00 -4.29025e-01 1.54185e+00 -1.29674e+00 3.13687e+00 1.80552e+00 +H 1.21426e+00 -1.02776e+00 -1.77356e+00 -5.25900e+00 -2.63034e+00 -4.51780e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.72800e+00 -6.90230e-01 -1.18062e+00 6.21036e-01 -2.94669e+00 -3.84882e+00 +O 1.85133e+00 -1.06567e+00 1.03128e+00 2.65937e+00 -7.89982e+00 -6.45329e-01 +H 2.24874e+00 -1.32727e+00 -1.84216e+00 -8.00050e-01 2.02598e+00 2.05616e+00 +H 1.63829e+00 -1.13894e+00 -3.69187e-02 4.46120e-01 1.49624e+00 -4.85892e-01 +H 1.75716e+00 -2.05207e+00 1.38850e+00 3.90686e-01 2.97704e+00 -4.13444e-01 +H 1.42399e+00 -5.09504e-01 1.57107e+00 -2.93336e+00 3.64969e+00 3.33137e+00 +H 8.54989e-01 -8.61984e-01 -1.57351e+00 -3.83917e-01 6.97521e-01 5.89892e-03 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.59983e+00 -7.39833e-01 -1.21130e+00 1.70384e+00 -2.33310e+00 -2.71391e+00 +O 1.95657e+00 -1.01669e+00 1.10548e+00 5.18356e-01 -9.12126e-01 5.21388e-01 +H 2.00033e+00 -1.51010e+00 -1.82748e+00 -1.33856e+00 2.62675e+00 2.03419e+00 +H 1.88926e+00 -7.34426e-01 -9.01796e-02 -1.00302e+00 -3.70779e-01 1.75773e-01 +H 2.02185e+00 -1.96966e+00 1.34245e+00 -6.23611e-02 8.49997e-01 -2.19295e-01 +H 1.60064e+00 -5.39560e-01 1.86685e+00 -3.51579e-03 2.00054e-01 -1.83200e-01 +H 8.05217e-01 -3.70827e-01 -1.63345e+00 1.85289e-01 -6.08120e-02 3.85044e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.49079e+00 -7.77267e-01 -1.21313e+00 -6.14574e-01 -1.64666e+00 -3.81361e+00 +O 2.03570e+00 -1.00840e+00 1.13359e+00 -7.81470e-02 4.82933e-01 -1.40007e-01 +H 1.47799e+00 -1.58784e+00 -1.93695e+00 -9.88986e-02 3.00556e+00 2.77248e+00 +H 1.73502e+00 -9.28707e-01 -2.11051e-01 -1.50045e-01 7.36207e-02 8.15920e-01 +H 2.27330e+00 -1.88429e+00 1.42686e+00 1.44410e-01 -3.87464e-01 5.48592e-01 +H 1.84271e+00 -4.35727e-01 1.89755e+00 8.59076e-02 -3.78248e-01 -4.10727e-01 +H 8.68378e-01 -2.97467e-02 -1.43195e+00 7.11241e-01 -1.14983e+00 2.27372e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.37741e+00 -9.12861e-01 -1.19092e+00 1.20311e+00 -1.95640e+00 2.04327e+00 +O 2.06100e+00 -9.41611e-01 1.05225e+00 2.25607e+00 -2.13717e+00 3.45020e-01 +H 1.41441e+00 -1.68177e+00 -1.72564e+00 -2.44195e-01 -8.65090e-01 -1.44031e+00 +H 1.82166e+00 -1.04668e+00 -1.59938e-01 -8.33297e-01 1.37252e+00 2.51632e-01 +H 2.84217e+00 -1.49123e+00 1.36580e+00 -1.36822e+00 1.10312e+00 -2.45875e-01 +H 1.78391e+00 -3.41626e-01 1.74103e+00 -2.43796e-01 4.24584e-01 2.46347e-01 +H 1.07302e+00 -1.23230e-01 -1.55514e+00 -7.69729e-01 2.05846e+00 -1.20015e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.33763e+00 -9.30227e-01 -1.10080e+00 -1.24087e+00 -8.59098e-01 -6.32690e+00 +O 2.02581e+00 -8.24701e-01 1.07835e+00 -9.58737e-01 1.92600e+00 2.44212e+00 +H 9.71219e-01 -1.77773e+00 -1.52428e+00 5.93482e-01 1.55479e+00 8.55122e-01 +H 1.59691e+00 -1.02068e+00 -1.33004e-01 1.33814e+00 6.18135e-01 1.84159e+00 +H 2.85720e+00 -1.17498e+00 1.41987e+00 -7.58945e-02 1.95895e-01 2.77157e-01 +H 1.65348e+00 -6.92975e-02 1.68733e+00 1.27155e+00 -2.26328e+00 -1.58761e+00 +H 1.83659e+00 -4.19043e-01 -1.85842e+00 -9.27647e-01 -1.17253e+00 2.49850e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.34852e+00 -9.97454e-01 -1.18184e+00 1.43129e+00 5.96280e+00 8.09311e-01 +O 2.12623e+00 -8.52560e-01 1.04720e+00 4.03481e-01 8.20683e-01 2.21555e+00 +H 1.17950e+00 -1.84287e+00 -1.31955e+00 -1.57687e+00 -6.42394e+00 -2.99110e+00 +H 1.75597e+00 -1.16097e+00 -2.25203e-01 6.11948e-01 2.10038e+00 9.01169e-01 +H 3.06162e+00 -7.03824e-01 1.36410e+00 -1.48967e+00 -2.61223e-01 -4.16251e-01 +H 1.50562e+00 -3.99065e-01 1.70462e+00 1.30652e+00 -9.33508e-01 -1.35457e+00 +H 1.90387e+00 -4.83549e-01 -1.84196e+00 -6.86807e-01 -1.26530e+00 8.35852e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.38874e+00 -1.08097e+00 -1.16626e+00 -2.79244e+00 -3.62502e+00 1.24128e+00 +O 2.10248e+00 -7.34991e-01 1.14614e+00 -2.22132e+00 -4.08350e-02 -4.70809e-01 +H 8.12416e-01 -1.86262e+00 -1.48218e+00 1.37344e+00 1.67833e+00 6.71703e-01 +H 1.76047e+00 -1.06120e+00 -1.80263e-01 2.08714e-01 5.58363e-01 4.85194e-01 +H 2.96751e+00 -6.32715e-01 1.48926e+00 1.41402e+00 2.05988e-01 6.56021e-01 +H 1.45811e+00 -2.59202e-01 1.71708e+00 7.61856e-01 -4.23264e-01 -4.69758e-01 +H 1.73079e+00 -5.64787e-01 -1.84283e+00 1.25576e+00 1.64640e+00 -2.11364e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.34666e+00 -1.18205e+00 -1.23173e+00 1.28308e-01 9.18833e-01 -1.85009e+00 +O 2.10124e+00 -6.68998e-01 1.05274e+00 6.78891e+00 1.70959e+00 -2.70371e+00 +H 1.39894e+00 -2.16434e+00 -1.19207e+00 4.27680e-01 6.54982e-01 -6.54161e-01 +H 1.50792e+00 -8.04891e-01 -3.13492e-01 8.41482e-01 2.13271e-01 8.22418e-01 +H 2.89146e+00 -1.33886e-01 1.50619e+00 -2.47907e+00 -1.69456e+00 -1.69277e+00 +H 1.46291e+00 -6.59764e-01 1.64868e+00 -4.69352e+00 5.65410e-02 4.65457e+00 +H 1.86126e+00 -6.49862e-01 -1.94702e+00 -1.01376e+00 -1.85872e+00 1.42376e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.29417e+00 -1.17225e+00 -1.23326e+00 -3.69360e+00 -2.78143e+00 5.89890e+00 +O 2.08838e+00 -5.78367e-01 1.08539e+00 -3.96854e+00 -8.01893e-02 -7.57788e-01 +H 9.93568e-01 -2.15723e+00 -7.73798e-01 1.29264e+00 3.49267e+00 -2.71071e+00 +H 1.75892e+00 -8.25886e-01 -4.17624e-02 -6.42404e-01 4.30998e-01 -1.64995e-01 +H 2.95555e+00 -5.35277e-01 1.35716e+00 3.36468e+00 1.65939e-01 9.52571e-01 +H 1.47478e+00 -3.52280e-01 1.82719e+00 5.37602e-01 -2.13834e-01 -9.98202e-01 +H 2.10786e+00 -1.24716e+00 -1.63714e+00 3.10961e+00 -1.01406e+00 -2.21985e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.35310e+00 -1.31794e+00 -1.13000e+00 -2.45415e+00 -4.18741e+00 8.37278e+00 +O 2.08242e+00 -5.53435e-01 1.04553e+00 -2.53537e-01 6.28284e-01 1.73063e+00 +H 7.34638e-01 -1.91972e+00 -1.47378e+00 -1.59378e+00 -1.64507e+00 -1.52334e-01 +H 1.59288e+00 -1.06328e+00 -7.52355e-05 2.16150e-01 5.28637e-01 -1.80930e-01 +H 3.04043e+00 -3.45579e-01 1.07634e+00 -6.72763e-01 -2.38156e-01 -7.89758e-02 +H 1.66933e+00 -2.29434e-01 1.92420e+00 6.73486e-01 -8.79062e-01 -2.20319e+00 +H 1.66004e+00 -8.76936e-01 -1.77351e+00 4.08463e+00 5.79281e+00 -7.48804e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.42810e+00 -1.42973e+00 -1.17144e+00 5.63524e+00 3.53532e+00 1.77448e-01 +O 2.16677e+00 -4.95290e-01 1.01178e+00 9.82455e-01 -2.65188e-01 -1.09874e+00 +H 5.63495e-01 -1.53827e+00 -1.38588e+00 -4.81667e+00 -1.05665e+00 -2.95766e-01 +H 1.85155e+00 -8.81275e-01 -1.22688e-01 -1.08918e+00 -6.96041e-01 9.86159e-01 +H 3.11854e+00 -2.99326e-01 1.17810e+00 -9.74088e-01 -5.96949e-02 1.10109e-01 +H 1.57457e+00 -1.23446e-01 1.68282e+00 1.42177e-01 1.49407e-02 -1.88786e-01 +H 1.63167e+00 -6.26916e-01 -1.75036e+00 1.20096e-01 -1.47262e+00 3.09535e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.42017e+00 -1.41513e+00 -1.16344e+00 -2.44260e+00 -1.55973e+00 5.21161e+00 +O 2.08274e+00 -4.55388e-01 1.04269e+00 3.12949e-01 9.43113e-01 3.38204e+00 +H 4.13050e-01 -1.63266e+00 -1.10155e+00 2.49188e+00 7.33342e-01 -7.20405e-01 +H 1.74873e+00 -8.01620e-01 -1.55825e-01 2.64300e-02 -1.36510e+00 -2.31498e-01 +H 2.90298e+00 -5.18668e-01 1.69960e+00 -2.13774e+00 -9.49791e-02 -2.58248e+00 +H 1.35546e+00 -9.42704e-02 1.65891e+00 1.35324e+00 -7.26900e-01 -1.57236e+00 +H 1.66815e+00 -8.80104e-01 -1.85138e+00 3.95739e-01 2.07019e+00 -3.48691e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.55119e+00 -1.45854e+00 -1.09997e+00 -1.98479e+00 -3.51208e+00 5.88845e-01 +O 1.98278e+00 -3.15795e-01 1.02177e+00 -1.28537e+00 -5.32673e-01 4.73807e-01 +H 9.91769e-01 -2.35680e+00 -1.25325e+00 1.84694e+00 3.09125e+00 7.12878e-01 +H 1.60760e+00 -8.29235e-01 2.95875e-02 6.23316e-01 9.81787e-02 2.80673e-01 +H 2.43687e+00 -9.88352e-01 1.60207e+00 -5.74276e-01 8.77390e-01 -5.66273e-01 +H 1.22773e+00 1.08137e-01 1.53889e+00 1.30568e+00 -7.21491e-01 -6.93254e-01 +H 1.56929e+00 -1.02834e+00 -1.94524e+00 6.84336e-02 6.99370e-01 -7.96651e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.56042e+00 -1.51096e+00 -1.10810e+00 2.77955e+00 1.11606e+01 3.53622e-01 +O 1.91463e+00 -3.19108e-01 9.75588e-01 -2.05946e+00 1.53720e+00 -2.67933e-02 +H 1.40000e+00 -2.33696e+00 -1.23145e+00 -1.39951e+00 -8.49594e+00 -1.77519e+00 +H 1.73432e+00 -9.69258e-01 -1.05348e-02 -7.69002e-02 -2.50098e-01 4.87138e-02 +H 2.25613e+00 -7.15984e-01 1.77698e+00 3.75826e-01 -5.18590e-01 3.61132e-01 +H 1.12285e+00 2.52799e-01 1.27636e+00 1.60587e+00 -1.19802e+00 -8.14512e-01 +H 1.97305e+00 -9.51274e-01 -1.87973e+00 -1.22548e+00 -2.23510e+00 1.85294e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.56619e+00 -1.44009e+00 -1.08224e+00 -3.00576e+00 -4.93891e+00 2.59435e-01 +O 1.87597e+00 -3.64065e-01 9.50605e-01 2.31916e+00 5.94771e-01 5.93136e-01 +H 1.26264e+00 -2.42517e+00 -1.33874e+00 6.53132e-01 3.20924e+00 9.32198e-01 +H 1.71653e+00 -1.10122e+00 3.62550e-01 -7.14143e-01 -8.62945e-01 -3.54939e+00 +H 2.05965e+00 -8.42263e-01 1.71816e+00 7.41596e-01 -4.38428e-01 3.35822e+00 +H 1.18317e+00 2.47825e-01 1.04507e+00 -2.09212e+00 1.55218e+00 2.27212e-01 +H 2.20107e+00 -1.29300e+00 -1.73032e+00 2.09819e+00 8.83900e-01 -1.82072e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.67485e+00 -1.46586e+00 -9.88930e-01 -4.65745e+00 -4.96429e+00 1.07973e+00 +O 1.82734e+00 -2.92797e-01 9.09922e-01 -1.83708e+00 7.37063e-01 -1.97975e+00 +H 1.37300e+00 -2.40626e+00 -1.13893e+00 2.01629e-01 1.08444e+00 3.82259e-01 +H 1.83828e+00 -1.18934e+00 -2.51933e-02 6.62916e-01 1.36501e+00 1.36392e+00 +H 2.17953e+00 -4.23580e-01 1.73058e+00 2.14743e+00 -5.95323e-01 3.64837e+00 +H 8.99523e-01 -1.27018e-01 1.11042e+00 -3.29223e-01 3.74619e-01 -2.01020e-01 +H 2.18086e+00 -1.25796e+00 -1.68122e+00 3.81174e+00 1.99848e+00 -4.29359e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.71427e+00 -1.60796e+00 -9.45501e-01 -1.30195e-01 7.21332e-01 -2.66855e-01 +O 1.70238e+00 -1.97250e-01 8.52704e-01 2.51967e+00 1.43704e+00 1.61479e+00 +H 2.08183e+00 -2.49946e+00 -1.00662e+00 3.02822e-01 1.60819e-01 -2.01751e-01 +H 1.86895e+00 -8.46320e-01 -2.92627e-02 -6.28586e-01 -1.42720e+00 1.04007e-01 +H 2.37694e+00 6.39897e-02 1.50632e+00 4.45536e-01 -3.58960e-01 -6.58246e-01 +H 9.24015e-01 6.24908e-02 1.28287e+00 -2.65950e+00 2.19404e-01 3.01307e-01 +H 1.99539e+00 -1.00652e+00 -1.64582e+00 1.50277e-01 -7.52656e-01 -8.93325e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.75561e+00 -1.64935e+00 -9.73406e-01 -5.28930e-01 -8.04419e-01 1.45763e+00 +O 1.71246e+00 -2.08366e-01 8.54197e-01 -2.81144e+00 3.44446e+00 1.06284e+00 +H 2.38534e+00 -2.40435e+00 -7.92954e-01 -8.96847e-01 1.33140e+00 -4.13343e-01 +H 1.39512e+00 -7.80552e-01 -2.24744e-01 1.84707e+00 -8.33866e-01 1.46033e+00 +H 2.61941e+00 2.56354e-01 7.58809e-01 -2.34709e+00 -4.30343e-01 4.73389e-01 +H 8.62262e-01 4.72030e-01 1.29049e+00 4.24908e+00 -2.60755e+00 -1.81961e+00 +H 1.74862e+00 -1.28627e+00 -1.83165e+00 4.88320e-01 -9.96711e-02 -2.22133e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.79784e+00 -1.66558e+00 -1.02073e+00 1.01942e+00 -1.98289e+00 9.62099e-02 +O 1.68378e+00 -2.16088e-01 9.18499e-01 -1.75015e+00 -3.76855e+00 -1.29852e+00 +H 2.36241e+00 -2.46554e+00 -8.27337e-01 -4.46471e-01 1.30085e+00 6.77635e-01 +H 1.26377e+00 -8.38867e-01 1.00085e-01 2.31866e+00 1.94385e-01 7.20870e-01 +H 2.44018e+00 2.46305e-01 6.00063e-01 1.11551e+00 1.29838e+00 -5.82144e-01 +H 9.20042e-01 2.75411e-01 1.11136e+00 -1.29424e+00 2.29279e+00 1.16955e+00 +H 1.49764e+00 -2.00230e+00 -1.86532e+00 -9.62753e-01 6.65069e-01 -7.83499e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.89371e+00 -1.57139e+00 -1.06338e+00 1.58824e+00 -9.13706e-01 1.53538e+00 +O 1.63732e+00 -2.14987e-01 8.48008e-01 2.09735e+00 2.32342e+00 1.56043e+00 +H 2.51099e+00 -2.33461e+00 -7.96001e-01 -1.82463e+00 1.00550e+00 -1.30134e+00 +H 1.65629e+00 -9.67500e-01 1.26951e-01 -5.94464e-01 -3.18402e-01 -1.52366e+00 +H 2.46980e+00 3.51848e-01 7.41420e-01 -1.72903e+00 -8.14779e-01 3.55743e-01 +H 9.17675e-01 2.57602e-01 1.31084e+00 1.60068e-01 -4.59029e-01 -4.45587e-01 +H 1.05365e+00 -1.82009e+00 -1.46863e+00 3.02450e-01 -8.23052e-01 -1.80991e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.82557e+00 -1.63337e+00 -1.00735e+00 1.37502e+00 -2.36537e+00 -2.45372e+00 +O 1.57428e+00 -1.45522e-01 9.25514e-01 -1.16096e+00 -1.31216e+00 5.23208e-01 +H 2.55820e+00 -2.43960e+00 -1.13246e+00 -2.87820e+00 3.27569e+00 5.10014e-01 +H 1.68065e+00 -7.75946e-01 1.35976e-02 1.75767e-01 1.92617e-02 9.00405e-02 +H 1.90386e+00 7.56405e-01 9.61877e-01 -7.28710e-02 3.28777e-01 -1.67662e-02 +H 7.84205e-01 -3.31249e-01 1.51701e+00 1.26510e+00 5.34925e-01 -9.60854e-01 +H 1.36526e+00 -1.47911e+00 -1.91747e+00 1.29617e+00 -4.81163e-01 2.30806e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.83608e+00 -1.69893e+00 -1.02318e+00 -2.64506e+00 3.60108e+00 -1.98379e+00 +O 1.64754e+00 -1.63441e-01 1.03201e+00 -9.47621e-01 -1.42285e+00 -1.04824e+00 +H 2.54795e+00 -2.22607e+00 -1.25540e+00 2.66772e+00 -2.10464e+00 -1.80597e-01 +H 1.95409e+00 -8.57145e-01 8.25625e-02 -9.43776e-01 7.82078e-01 3.10697e-01 +H 1.47977e+00 7.78766e-01 8.32343e-01 3.78915e-01 -2.88114e-01 -1.56442e-01 +H 7.59836e-01 -5.11751e-01 1.34151e+00 1.21255e+00 2.93625e-01 -2.19914e-01 +H 1.62081e+00 -1.29596e+00 -1.98767e+00 2.77261e-01 -8.61192e-01 3.27826e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.84694e+00 -1.68587e+00 -1.12914e+00 -3.56056e+00 6.40193e+00 -6.34829e-01 +O 1.58515e+00 -1.68842e-01 1.04879e+00 2.39641e+00 6.48807e-01 -4.22512e+00 +H 2.52376e+00 -2.25262e+00 -9.98900e-01 3.94645e+00 -3.15746e+00 3.62142e-02 +H 1.76827e+00 -9.69091e-01 1.07189e-01 -8.10095e-01 4.43120e-01 -3.39020e-01 +H 1.58031e+00 7.88533e-01 8.52375e-01 5.09480e-01 -4.17835e-01 -8.31024e-01 +H 1.10993e+00 -1.49939e-01 1.81990e+00 -2.23879e+00 -1.52202e+00 3.38007e+00 +H 2.01855e+00 -1.02769e+00 -1.94248e+00 -2.42861e-01 -2.39650e+00 2.61377e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.86643e+00 -1.58080e+00 -1.02896e+00 1.10613e+00 -1.67315e+00 1.30947e+00 +O 1.59531e+00 -2.52428e-01 9.32322e-01 1.62171e+00 -3.30892e+00 -1.83665e+00 +H 2.13743e+00 -2.47870e+00 -1.16207e+00 6.08201e-01 -1.21230e+00 8.55259e-01 +H 1.79448e+00 -1.04439e+00 -1.07839e-01 -3.04104e-01 1.32368e+00 4.54000e-01 +H 1.46496e+00 6.56831e-01 9.39596e-01 -7.69284e-01 2.46611e+00 5.96937e-01 +H 1.23330e+00 -8.15213e-01 1.59221e+00 -8.47525e-01 3.14871e-01 1.53629e+00 +H 1.59937e+00 -1.33419e+00 -1.86255e+00 -1.41514e+00 2.08978e+00 -2.91534e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.89689e+00 -1.54269e+00 -9.67030e-01 4.75982e-01 3.66504e-01 -2.09490e+00 +O 1.53102e+00 -2.60826e-01 8.98283e-01 8.83142e-01 1.53609e+00 -4.38825e-01 +H 1.85342e+00 -2.47742e+00 -9.00546e-01 -1.13401e-01 -1.64939e+00 6.99954e-01 +H 1.97970e+00 -6.63518e-01 1.28344e-01 3.02208e-01 -1.51650e+00 -1.33463e+00 +H 1.33642e+00 6.48729e-01 7.19557e-01 -8.07926e-01 1.06940e+00 9.97259e-01 +H 1.31559e+00 -8.02719e-01 1.62402e+00 -8.16273e-01 -4.24814e-01 1.87477e+00 +H 2.06518e+00 -1.45974e+00 -1.92116e+00 7.61402e-02 6.18609e-01 2.96332e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.99360e+00 -1.63820e+00 -9.98160e-01 -1.47803e+00 -3.26035e+00 1.66228e+00 +O 1.61181e+00 -2.02978e-01 9.27155e-01 -7.11194e-01 1.80247e+00 -1.48172e+00 +H 1.91632e+00 -2.66945e+00 -1.01308e+00 5.89789e-02 2.79587e+00 3.17461e-01 +H 1.66290e+00 -7.68766e-01 -3.04444e-02 3.67198e-01 -9.88187e-01 8.69102e-01 +H 1.29179e+00 6.89488e-01 6.08685e-01 5.89782e-01 -6.48927e-01 6.76204e-01 +H 9.31460e-01 -4.69608e-01 1.56418e+00 -7.87456e-02 -5.15349e-01 5.80513e-02 +H 2.44704e+00 -1.41764e+00 -1.77032e+00 1.25195e+00 8.14486e-01 -2.10146e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.08181e+00 -1.60333e+00 -1.05464e+00 -2.79696e-01 2.09554e+00 7.29072e-01 +O 1.44963e+00 -1.87082e-01 1.07042e+00 1.78394e+00 -5.43703e+00 -1.73385e+00 +H 1.93666e+00 -2.49996e+00 -1.39279e+00 -8.02052e-02 5.71993e-01 -3.68771e-01 +H 1.58202e+00 -9.16889e-01 1.86747e-01 4.38429e-01 1.59640e+00 -1.10914e-01 +H 1.17641e+00 6.98173e-01 9.68883e-01 -1.26855e+00 1.62804e+00 1.76038e-01 +H 1.13022e+00 -8.51153e-01 1.71257e+00 -5.29170e-01 1.54808e+00 7.27567e-01 +H 2.11927e+00 -8.67862e-01 -1.73665e+00 -6.46734e-02 -2.00303e+00 5.80859e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.08941e+00 -1.51227e+00 -1.06598e+00 1.73529e+00 3.36678e+00 -1.12791e+00 +O 1.51064e+00 -2.66471e-01 9.91134e-01 -4.12467e-01 1.26237e+00 2.53167e+00 +H 1.75017e+00 -2.32471e+00 -1.33002e+00 -1.04662e+00 -2.48274e+00 -6.59783e-01 +H 1.71320e+00 -8.21863e-01 1.94338e-01 -6.66877e-03 -1.53293e+00 -1.53427e+00 +H 1.32357e+00 6.36731e-01 7.64504e-01 1.09312e-01 1.19591e+00 -6.31650e-01 +H 8.98213e-01 -4.48730e-01 1.73751e+00 3.60670e-01 -9.76265e-01 -6.05136e-01 +H 2.44627e+00 -1.08989e+00 -1.92208e+00 -7.39441e-01 -8.33183e-01 2.02701e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.11446e+00 -1.42190e+00 -1.10403e+00 -1.57586e+00 -1.72895e+00 4.62378e+00 +O 1.42091e+00 -3.86471e-01 1.00282e+00 -7.11851e-01 9.43064e-01 1.21860e+00 +H 1.88472e+00 -2.31599e+00 -1.31435e+00 -1.72532e-01 -8.46204e-01 -2.85663e-01 +H 1.69729e+00 -8.50229e-01 1.24529e-01 1.41667e-01 -1.96115e-01 -7.42635e-01 +H 1.19700e+00 6.05380e-01 8.88569e-01 -6.95237e-03 -2.32914e+00 7.26619e-01 +H 9.41001e-01 -9.76670e-01 1.67540e+00 5.79627e-01 1.72151e+00 -1.21038e+00 +H 2.40477e+00 -1.01869e+00 -1.83754e+00 1.74605e+00 2.43594e+00 -4.33025e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.02821e+00 -1.31032e+00 -1.11923e+00 3.30485e+00 1.66990e+00 -3.22658e+00 +O 1.45658e+00 -4.19444e-01 1.01768e+00 -1.57975e+00 1.11299e+00 1.47693e+00 +H 1.92459e+00 -2.05783e+00 -1.77375e+00 -7.89568e-01 8.19918e-01 1.33971e+00 +H 1.54879e+00 -7.73031e-01 -2.80727e-01 -2.11618e-01 -9.29440e-01 8.88951e-01 +H 1.35640e+00 5.52017e-01 1.26669e+00 2.12304e-01 -1.61734e+00 -5.43720e-01 +H 8.41509e-01 -8.97119e-01 1.67148e+00 1.22492e+00 7.52411e-01 -1.51595e+00 +H 2.74725e+00 -6.84188e-01 -1.58327e+00 -2.16114e+00 -1.80850e+00 1.58064e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.11861e+00 -1.31434e+00 -1.13237e+00 -4.34419e-01 -1.41433e+00 1.17705e+00 +O 1.37976e+00 -5.86080e-01 9.81548e-01 2.78228e-01 3.23351e-01 -6.46047e-01 +H 1.30938e+00 -1.71982e+00 -1.48394e+00 3.85471e-01 4.08784e-01 -8.88056e-01 +H 1.91400e+00 -8.69611e-01 -2.37957e-01 -6.08679e-01 -3.06855e-01 1.24780e+00 +H 1.16009e+00 3.19668e-01 1.16730e+00 -2.96786e-01 5.59068e-01 5.42168e-01 +H 1.18237e+00 -1.15316e+00 1.71492e+00 -1.33587e-01 -3.23591e-01 7.17893e-01 +H 2.71469e+00 -7.70892e-01 -1.60029e+00 8.09763e-01 7.53544e-01 -2.15097e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.11757e+00 -1.24739e+00 -1.10467e+00 2.72159e+00 2.05777e+00 -1.64068e+00 +O 1.28121e+00 -6.66017e-01 9.82944e-01 3.87935e+00 -4.40133e+00 2.43115e+00 +H 1.19011e+00 -1.46654e+00 -1.23312e+00 -4.55014e-01 -5.88200e-02 -7.26523e-01 +H 2.12075e+00 -7.75596e-01 -1.36462e-01 -7.05534e-01 -2.27773e-01 -8.56233e-01 +H 9.00129e-01 6.79634e-03 1.44180e+00 -2.33364e+00 4.03318e+00 1.31678e+00 +H 1.78736e+00 -1.04145e+00 1.84062e+00 -1.30242e+00 4.12138e-01 -2.95090e+00 +H 2.57917e+00 -7.06217e-01 -1.89931e+00 -1.80440e+00 -1.81523e+00 2.42646e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.18527e+00 -1.12416e+00 -1.15519e+00 6.80923e-01 -5.29109e-01 -1.31740e+00 +O 1.31183e+00 -7.16445e-01 1.05706e+00 -1.20811e+00 9.56243e-01 -6.48456e-01 +H 1.79717e+00 -1.49286e+00 -1.97534e+00 -5.81730e-01 5.44867e-02 8.02811e-01 +H 1.74583e+00 -8.06078e-01 -2.51609e-01 -1.15207e+00 -2.82570e-01 9.28244e-01 +H 5.79003e-01 -6.76302e-02 1.32613e+00 1.96969e+00 -1.27448e+00 -1.06677e-01 +H 2.07728e+00 -7.60685e-01 1.64633e+00 -5.59737e-01 4.40960e-01 5.06532e-01 +H 2.89522e+00 -5.54704e-01 -1.43303e+00 8.51019e-01 6.34456e-01 -1.65077e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.15954e+00 -1.15369e+00 -1.08819e+00 2.03893e+00 6.93729e-02 -2.98920e+00 +O 1.27977e+00 -7.64897e-01 1.04271e+00 -3.40352e+00 2.41097e+00 -1.58914e-01 +H 1.87035e+00 -1.47755e+00 -1.96856e+00 8.51722e-02 2.02849e-01 6.30463e-01 +H 1.59854e+00 -1.18192e+00 -2.61125e-01 -5.88938e-01 6.26788e-01 1.68958e+00 +H 5.64316e-01 2.58107e-02 1.05766e+00 2.47301e+00 -2.68869e+00 1.89733e-01 +H 1.98834e+00 -5.01539e-01 1.62182e+00 4.07755e-01 2.14739e-01 5.84165e-01 +H 2.86041e+00 -4.48873e-01 -1.13552e+00 -1.01241e+00 -8.36019e-01 5.42565e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.15627e+00 -1.00285e+00 -1.12700e+00 -1.90983e+00 -2.14313e+00 2.45991e+00 +O 1.28480e+00 -8.14103e-01 1.02619e+00 1.88976e+00 -2.01394e+00 1.19379e+00 +H 1.78941e+00 -1.82895e+00 -1.47272e+00 7.00944e-01 5.21851e-01 -1.16303e+00 +H 1.78758e+00 -9.03990e-01 -3.32710e-02 1.20784e-01 5.16515e-01 -6.64594e-02 +H 6.03008e-01 -1.79554e-01 1.14754e+00 -8.97990e-01 9.07760e-01 7.84156e-01 +H 1.75614e+00 -1.18048e+00 1.83796e+00 -1.22701e+00 1.07497e+00 -1.26852e+00 +H 2.66550e+00 -3.65664e-01 -1.55459e+00 1.32331e+00 1.13593e+00 -1.93983e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.26629e+00 -1.03632e+00 -1.02605e+00 2.53954e+00 1.69445e+00 1.10654e+00 +O 1.24194e+00 -8.32261e-01 1.00144e+00 -2.03571e+00 8.22828e-01 2.95446e+00 +H 1.87511e+00 -1.64167e+00 -1.57685e+00 -1.58759e+00 -2.36846e+00 -2.44180e+00 +H 1.83365e+00 -9.03842e-01 -6.59240e-02 -6.75511e-01 -3.58317e-02 8.22538e-01 +H 2.82219e-01 -3.98260e-01 1.06677e+00 3.22221e+00 -1.41347e+00 3.58892e-01 +H 1.71669e+00 -1.01719e+00 1.89527e+00 -1.68651e+00 7.03969e-01 -2.07005e+00 +H 2.51005e+00 -2.20955e-01 -1.45027e+00 2.23510e-01 5.96532e-01 -7.30602e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.24953e+00 -9.11626e-01 -1.09922e+00 1.32211e+00 3.72304e+00 1.58748e+00 +O 1.22412e+00 -8.85079e-01 9.79884e-01 4.23650e+00 -2.18952e+00 1.20724e+00 +H 2.12164e+00 -1.82245e+00 -1.15493e+00 -5.52845e-01 -2.43521e+00 -1.88391e+00 +H 1.99555e+00 -7.05666e-01 -7.05928e-02 -6.74064e-01 9.32657e-02 -3.77352e-01 +H 4.27480e-01 -4.74054e-01 1.08008e+00 -3.49621e+00 1.86080e+00 6.62977e-01 +H 1.63248e+00 -1.10293e+00 1.85379e+00 -7.21711e-01 4.20925e-01 -8.94443e-01 +H 2.16984e+00 -1.63277e-01 -1.72877e+00 -1.13778e-01 -1.47337e+00 -3.02131e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.44185e+00 -8.79361e-01 -1.15556e+00 -7.56342e-01 -2.69693e+00 2.25659e+00 +O 1.04038e+00 -9.17387e-01 1.07645e+00 1.42335e-01 -4.17946e-01 -1.06572e+00 +H 2.66928e+00 -1.85027e+00 -1.53701e+00 -8.65166e-01 3.84097e+00 1.01849e-01 +H 1.80889e+00 -1.05357e+00 -1.14663e-01 1.53651e-01 1.02051e+00 -8.30477e-01 +H 7.31912e-03 -1.03726e+00 1.00853e+00 3.20447e+00 1.15851e-02 1.18566e+00 +H 1.60413e+00 -1.08696e+00 1.90873e+00 -2.32819e+00 1.33687e-01 -1.40691e+00 +H 2.18177e+00 -3.37636e-02 -1.62512e+00 4.49290e-01 -1.89187e+00 -2.41009e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.48465e+00 -7.50168e-01 -1.18447e+00 -4.91467e-01 -5.59822e-01 1.39826e+00 +O 1.08013e+00 -1.02605e+00 1.04193e+00 4.39718e+00 -3.31725e-03 -5.12850e+00 +H 2.79214e+00 -1.50833e+00 -1.79988e+00 -1.12522e+00 1.52467e+00 1.31510e+00 +H 1.99167e+00 -9.12884e-01 -1.99713e-01 2.56332e-01 -7.67637e-01 -1.16612e+00 +H 2.07474e-01 -1.10607e+00 1.17374e+00 -4.82443e+00 -3.80156e-01 1.18414e+00 +H 1.60935e+00 -8.76271e-01 1.75926e+00 1.33249e+00 5.32804e-01 3.37217e+00 +H 1.88643e+00 -6.65000e-02 -1.54177e+00 4.55152e-01 -3.46556e-01 -9.75026e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.52768e+00 -7.46245e-01 -1.12914e+00 -2.35092e+00 3.64231e-01 8.71709e-01 +O 1.01632e+00 -1.01793e+00 1.01495e+00 -1.10040e+00 -7.64985e-01 -4.20326e+00 +H 2.80035e+00 -1.66162e+00 -1.39115e+00 -4.02434e-01 9.87226e-01 -1.55476e-01 +H 1.70629e+00 -8.03551e-01 -9.88239e-02 1.06306e+00 -2.50027e-01 -1.28959e-02 +H 1.15428e-01 -1.39600e+00 8.48533e-01 1.07363e+00 4.85212e-01 4.08261e-01 +H 1.14794e+00 -8.78467e-01 1.92361e+00 6.33576e-01 5.02916e-01 1.97952e+00 +H 2.06538e+00 -2.35234e-01 -1.87501e+00 1.08350e+00 -1.32453e+00 1.11215e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.55686e+00 -5.95694e-01 -1.04653e+00 -1.01480e+00 -4.77547e-01 2.59686e+00 +O 9.87662e-01 -1.13629e+00 9.58747e-01 -4.40740e-01 8.74833e-01 1.28556e-01 +H 3.03171e+00 -1.41020e+00 -1.22296e+00 5.68982e-01 -4.55449e-01 -9.08379e-01 +H 1.90729e+00 -8.99206e-01 -2.15155e-01 3.83820e-03 8.43385e-01 -7.79639e-03 +H 2.17125e-03 -1.21991e+00 7.81567e-01 1.69584e+00 3.15865e-01 6.33372e-01 +H 1.14902e+00 -5.36634e-01 1.75266e+00 -6.61275e-01 -1.13416e+00 -1.45055e+00 +H 1.97287e+00 -3.16743e-01 -1.75157e+00 -1.51904e-01 3.31500e-02 -9.92099e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.56868e+00 -6.27007e-01 -1.03269e+00 2.50879e+00 -2.16874e+00 1.04689e+00 +O 9.75646e-01 -1.18317e+00 9.31127e-01 1.04554e+00 7.74760e-01 -6.63410e-01 +H 3.37778e+00 -1.24142e+00 -1.16818e+00 -1.71056e+00 1.53314e+00 -2.35438e-01 +H 1.85556e+00 -1.04018e+00 -4.82526e-01 -7.78775e-01 1.07879e-01 1.26324e+00 +H 3.28406e-01 -1.90848e+00 9.16984e-01 2.87366e-02 8.75899e-01 1.15568e+00 +H 1.04988e+00 -5.35428e-01 1.69314e+00 -9.35902e-01 -1.85365e+00 -1.10269e+00 +H 2.28451e+00 -3.15789e-02 -1.70356e+00 -1.57821e-01 7.30699e-01 -1.46429e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.51843e+00 -5.82916e-01 -8.55486e-01 -1.36781e+00 1.12284e+00 -8.27954e-01 +O 9.53633e-01 -1.27346e+00 6.85552e-01 -1.45547e+00 -1.98962e+00 -1.45037e+00 +H 3.41750e+00 -8.38169e-01 -9.15519e-01 1.68117e+00 -7.29733e-01 -3.76934e-01 +H 1.87254e+00 -1.06934e+00 -2.09767e-01 -1.48331e-01 -2.00989e-01 1.45227e+00 +H 2.09814e-01 -1.90673e+00 6.92895e-01 5.29587e-01 2.57579e-01 -1.60726e-01 +H 9.52828e-01 -8.62936e-01 1.51142e+00 1.74351e-01 1.26588e+00 2.22726e+00 +H 2.01610e+00 -6.26067e-01 -1.67794e+00 5.86626e-01 2.73987e-01 -8.63466e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.54913e+00 -5.65341e-01 -8.48447e-01 2.17516e+00 -2.34500e-02 -4.22857e-01 +O 9.23478e-01 -1.22873e+00 7.08357e-01 1.23236e+00 -6.95214e-01 1.77108e+00 +H 3.52936e+00 -7.53829e-01 -9.60571e-01 -1.76682e+00 3.39030e-01 2.98293e-01 +H 1.67771e+00 -7.95900e-01 3.03289e-02 -2.01192e-01 -8.41554e-01 -2.96747e-01 +H 9.17905e-01 -2.26160e+00 5.30658e-01 2.11523e-01 2.73531e+00 1.19424e+00 +H 1.36956e+00 -9.03678e-01 1.60296e+00 -1.65238e+00 -1.80910e+00 -1.88167e+00 +H 2.19231e+00 -2.43241e-01 -1.67075e+00 1.42482e-03 2.95037e-01 -6.62261e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.62243e+00 -5.03784e-01 -7.80482e-01 6.63962e-01 -1.89466e+00 -3.60631e+00 +O 8.32074e-01 -1.33571e+00 7.30078e-01 2.23774e+00 -1.63799e+00 -2.63273e+00 +H 3.56345e+00 -7.74702e-01 -6.81147e-01 -5.77941e-01 4.32700e-01 3.69844e-01 +H 1.66499e+00 -1.10587e+00 2.02566e-01 6.51526e-01 5.13355e-01 -1.07553e+00 +H 3.33709e-01 -2.06908e+00 4.09066e-01 -1.25299e+00 -7.56544e-01 2.52273e-01 +H 6.46935e-01 -7.63988e-01 1.40299e+00 -1.68684e+00 2.08641e+00 3.18131e+00 +H 2.50762e+00 -8.10971e-01 -1.80905e+00 -3.54165e-02 1.25672e+00 3.51111e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.61484e+00 -5.43135e-01 -7.83577e-01 -2.91541e+00 2.18477e+00 -1.48212e+00 +O 8.74713e-01 -1.25387e+00 6.18326e-01 -1.17483e+00 1.42513e+00 2.70517e+00 +H 3.40658e+00 -8.89930e-01 -5.08629e-01 3.21635e+00 -1.45095e+00 1.00974e+00 +H 1.73615e+00 -6.67565e-01 -1.49049e-01 5.11458e-02 -1.20517e+00 -1.50371e-01 +H 4.60732e-01 -2.14411e+00 6.06206e-01 3.38052e-01 8.19638e-01 3.76501e-02 +H 6.18439e-01 -7.35151e-01 1.47747e+00 4.31177e-01 -1.71732e+00 -2.26961e+00 +H 2.54364e+00 -3.93125e-01 -1.73808e+00 5.34068e-02 -5.60587e-02 1.49563e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.69595e+00 -6.13907e-01 -7.14469e-01 2.46774e-01 7.65812e-01 -1.22964e+00 +O 8.46448e-01 -1.36823e+00 6.11289e-01 6.15269e-02 2.11959e+00 1.05473e-01 +H 3.61700e+00 -7.75627e-01 -4.85739e-01 -2.59376e-02 -5.61662e-01 1.09805e+00 +H 1.69038e+00 -8.61607e-01 -2.78409e-01 3.88514e-01 -1.06173e+00 1.28850e+00 +H 3.91416e-02 -1.72139e+00 2.37760e-01 -5.09334e-01 -4.99360e-01 -2.85138e-01 +H 5.32579e-01 -5.77418e-01 1.13268e+00 3.92522e-01 -1.05742e+00 -3.44183e-01 +H 2.75715e+00 -2.93927e-01 -1.61488e+00 -5.54141e-01 2.94865e-01 -6.33044e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.69570e+00 -4.96651e-01 -6.21501e-01 -2.01712e+00 6.95322e-01 -2.95402e+00 +O 8.15776e-01 -1.35126e+00 5.86058e-01 -1.08751e+00 -1.88422e+00 -1.55050e+00 +H 3.36491e+00 -1.09471e+00 -8.80470e-01 2.23360e+00 -1.35690e+00 1.06827e-01 +H 1.94802e+00 -1.08219e+00 1.55850e-02 -8.39943e-01 1.01456e+00 -7.21268e-01 +H 1.40290e-02 -1.75236e+00 1.17559e-01 1.71104e+00 6.90140e-01 8.53696e-01 +H 4.82425e-01 -7.68780e-01 1.24706e+00 -3.54598e-01 8.77235e-01 1.02204e+00 +H 2.34087e+00 -3.19606e-01 -1.61386e+00 3.54526e-01 -3.62111e-02 3.24321e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.70706e+00 -5.40399e-01 -6.05515e-01 2.14760e+00 2.38936e+00 -2.54950e+00 +O 8.04246e-01 -1.30249e+00 4.83416e-01 -3.45140e+00 -2.74653e+00 8.24549e-01 +H 3.16714e+00 -1.35766e+00 -8.08505e-01 3.09231e-01 -9.81849e-01 2.40825e-01 +H 1.70225e+00 -7.34874e-01 -5.02980e-01 -3.89033e-01 -3.29413e-01 5.17101e-01 +H 1.71334e-01 -2.22733e+00 5.28652e-01 2.47268e+00 4.05864e+00 -2.31723e-01 +H 3.38309e-01 -5.92084e-01 1.00586e+00 3.91659e-01 -1.23747e+00 -5.89299e-01 +H 3.07620e+00 9.59081e-02 -1.34242e+00 -1.48074e+00 -1.15272e+00 1.78809e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.67253e+00 -5.20512e-01 -5.49555e-01 3.87166e+00 -5.05327e+00 2.34578e+00 +O 7.71719e-01 -1.30005e+00 4.70238e-01 -4.81857e+00 -2.04866e+00 1.51381e+00 +H 3.09706e+00 -1.28602e+00 -1.01397e+00 -5.04663e-01 1.88243e-01 8.30431e-01 +H 1.79755e+00 -6.81743e-01 -1.62992e-01 -2.52086e+00 -1.03075e+00 1.33964e+00 +H 1.02214e-01 -1.90420e+00 -7.63294e-02 2.05475e+00 1.90970e+00 1.66112e+00 +H 2.62445e-01 -1.15568e+00 1.37857e+00 1.74181e+00 -2.48277e-01 -2.76253e+00 +H 2.69593e+00 1.24163e-01 -1.12294e+00 1.75840e-01 6.28309e+00 -4.92840e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.68533e+00 -5.41272e-01 -5.97593e-01 7.20526e+00 5.55721e+00 -2.33792e+00 +O 7.81761e-01 -1.30464e+00 4.15631e-01 -4.37705e+00 -1.55995e+00 -5.11613e-01 +H 3.41168e+00 -1.12035e+00 -8.63712e-01 -1.71929e-01 -5.72466e-01 -8.99102e-03 +H 1.82591e+00 -8.41692e-01 -4.95343e-01 -5.00291e+00 -1.79216e+00 9.91712e-01 +H -6.58410e-02 -1.82996e+00 6.15897e-02 2.78310e+00 1.43300e+00 9.92048e-01 +H 3.44181e-01 -6.88133e-01 1.04133e+00 5.71667e-01 -2.97296e-01 -2.85844e-01 +H 2.87922e+00 4.13606e-01 -1.00353e+00 -1.00814e+00 -2.76836e+00 1.16070e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.75837e+00 -4.66139e-01 -4.53875e-01 5.17464e-01 -9.53067e-01 1.66375e+00 +O 7.01079e-01 -1.37179e+00 4.22420e-01 2.43614e+00 1.93336e+00 2.80454e+00 +H 3.41671e+00 -9.03874e-01 -9.79999e-01 6.90971e-01 -1.36641e+00 -8.12403e-02 +H 1.87825e+00 -9.27082e-01 3.68857e-02 -5.23661e-01 -5.33502e-01 -7.16668e-01 +H 5.66975e-02 -1.72906e+00 -1.22744e-01 -2.10221e+00 -1.02786e+00 -1.68800e+00 +H 3.09246e-01 -8.31164e-01 1.14663e+00 3.53351e-02 -7.24291e-01 -7.28296e-01 +H 2.55322e+00 2.73253e-01 -9.61036e-01 -1.05402e+00 2.67176e+00 -1.25391e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.79317e+00 -5.33545e-01 -4.34221e-01 -1.80207e+00 3.49482e+00 1.41265e+00 +O 7.10386e-01 -1.30580e+00 2.73951e-01 -2.12512e+00 -1.68325e+00 -1.88319e+00 +H 3.48207e+00 -9.77589e-01 -8.45690e-01 1.98800e+00 -1.77500e+00 -1.23823e+00 +H 1.83135e+00 -8.28446e-01 1.76461e-02 -1.57319e-01 -1.37834e+00 -1.07096e+00 +H -8.12410e-02 -1.77058e+00 -2.24408e-01 2.56043e+00 1.43312e+00 1.17085e+00 +H 3.83998e-01 -9.98194e-01 1.09240e+00 -9.05430e-01 4.30407e-01 1.69585e+00 +H 2.74835e+00 4.12107e-01 -6.80082e-01 4.41626e-01 -5.21856e-01 -8.67913e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.83819e+00 -4.37706e-01 -3.78286e-01 8.18974e-02 6.54201e-01 -7.10877e-01 +O 6.04126e-01 -1.35068e+00 2.64133e-01 -1.86510e-01 -1.67040e+00 5.13576e-01 +H 3.72001e+00 -8.65311e-01 -7.00243e-01 -2.40341e+00 1.19009e+00 5.45007e-01 +H 1.83500e+00 -9.57214e-01 -1.34923e-01 3.75048e-01 -1.90544e-01 3.17984e-01 +H 2.42608e-01 -2.09973e+00 -3.22803e-01 5.78005e-01 1.44816e+00 1.45235e+00 +H 4.38070e-01 -1.59536e+00 1.25169e+00 4.63242e-01 4.57767e-01 -2.49917e+00 +H 2.62106e+00 4.95592e-01 -7.19214e-01 1.09172e+00 -1.88926e+00 3.81132e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.90090e+00 -4.40861e-01 -3.55275e-01 -7.09551e-01 -3.16579e+00 9.79357e-01 +O 5.85866e-01 -1.32186e+00 2.32544e-01 1.62359e+00 2.13072e+00 4.04314e+00 +H 3.68583e+00 -1.05665e+00 -1.96263e-01 -1.43695e+00 1.22220e+00 -1.52298e-01 +H 1.76539e+00 -7.09780e-01 1.66569e-01 2.18588e-02 -9.86292e-01 -1.41315e+00 +H 6.15461e-01 -2.17260e+00 -1.77528e-01 5.37593e-02 -1.28939e+00 -5.89668e-01 +H 5.10789e-01 -1.47654e+00 1.26488e+00 -2.49469e-01 1.67172e-01 -2.86266e+00 +H 3.18128e+00 4.47151e-01 -3.96966e-01 6.96791e-01 1.92141e+00 -4.69062e-03 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.89103e+00 -3.55696e-01 -3.16763e-01 -1.53149e+00 4.90206e-01 -6.19983e-01 +O 5.27962e-01 -1.40868e+00 1.58143e-01 -4.49278e-01 -2.95567e+00 -2.01200e-01 +H 3.57651e+00 -8.18116e-01 1.47338e-01 1.02526e+00 1.05308e-01 1.90288e-01 +H 1.56285e+00 -1.05489e+00 -8.78381e-02 -8.73591e-01 4.30773e-02 4.18469e-01 +H 2.32536e-01 -2.38919e+00 -1.50197e-01 1.36760e+00 3.06689e+00 3.40483e-01 +H 2.47504e-01 -1.44568e+00 1.11580e+00 8.07953e-01 6.71115e-01 -8.40915e-01 +H 3.18994e+00 5.13185e-01 -7.02182e-01 -3.46358e-01 -1.42097e+00 7.12915e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.95944e+00 -5.43729e-01 -2.75034e-01 -7.12602e-02 1.11245e+00 -3.84268e-02 +O 5.75854e-01 -1.24628e+00 2.21289e-01 2.98188e+00 5.33602e+00 3.43051e+00 +H 3.83353e+00 -8.43447e-01 1.00945e-01 -1.23346e+00 5.55732e-01 -4.31105e-01 +H 1.85874e+00 -9.43812e-01 1.88887e-01 -2.01503e-01 6.76595e-01 -5.74860e-01 +H 5.03020e-01 -1.91487e+00 -3.47454e-01 -1.34533e+00 -4.74324e+00 -3.27618e+00 +H 4.82767e-02 -1.24818e+00 1.03279e+00 3.83134e-02 -5.19800e-01 -3.17689e-01 +H 3.03132e+00 4.04860e-01 -6.78645e-01 -1.68679e-01 -2.41769e+00 1.20779e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.87453e+00 -4.73984e-01 -2.11583e-01 -3.27383e+00 -2.25379e+00 -1.10426e+00 +O 6.09932e-01 -1.28255e+00 2.19519e-02 -3.78211e+00 -2.13711e+00 -8.19308e-01 +H 3.65059e+00 -2.39797e-01 1.93755e-01 2.96651e+00 8.80894e-01 1.78396e+00 +H 1.57394e+00 -9.72143e-01 -2.12597e-02 1.91962e+00 -8.84815e-01 -3.55061e-01 +H 6.58618e-02 -2.09911e+00 -3.32644e-01 2.32763e+00 1.86538e+00 -3.15932e-01 +H 3.47588e-01 -1.35492e+00 9.24460e-01 -2.56343e-01 5.63780e-01 1.94958e+00 +H 2.51924e+00 2.57961e-01 -6.61781e-01 9.85579e-02 1.96558e+00 -1.13908e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.98453e+00 -6.23890e-01 -1.82538e-01 -1.15003e+00 -8.01492e-01 3.68274e+00 +O 5.57530e-01 -1.12273e+00 7.17554e-02 3.24894e-02 8.44156e-01 3.66947e-01 +H 3.43810e+00 -1.99937e-01 6.48586e-01 -1.18431e+00 -8.32844e-01 -2.20176e+00 +H 1.83961e+00 -7.19460e-01 -7.20046e-02 8.25503e-01 -2.99256e-01 1.38171e+00 +H 6.75224e-01 -1.97616e+00 -2.77415e-01 1.93054e-01 -2.00699e+00 -1.39355e+00 +H -6.34977e-02 -1.34953e+00 7.84366e-01 2.49497e-01 9.78446e-01 3.86688e-01 +H 2.97572e+00 -5.40980e-02 -9.08320e-01 1.03381e+00 2.11786e+00 -2.22277e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.87895e+00 -6.22852e-01 -1.07421e-01 1.96898e+00 2.57344e-01 2.12005e+00 +O 5.84911e-01 -1.23378e+00 -3.76211e-02 1.49438e+00 5.16734e+00 2.81275e+00 +H 3.31263e+00 -5.81893e-01 7.94472e-01 -8.35546e-01 -3.54341e-01 -9.89266e-01 +H 1.75950e+00 -7.60812e-01 -3.47059e-02 -4.72304e-02 -3.91592e-01 -7.97014e-01 +H 2.59453e-01 -1.96859e+00 -3.87512e-01 -1.49296e+00 -5.41173e+00 -3.18760e+00 +H -2.77081e-02 -1.08258e+00 6.83254e-01 -3.67896e-02 7.15131e-01 5.89620e-01 +H 3.50772e+00 -1.02765e-01 -6.45371e-01 -1.05071e+00 1.78849e-02 -5.48522e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.99506e+00 -6.55756e-01 -8.66639e-02 -6.05179e-01 -1.75628e+00 3.76275e+00 +O 5.51699e-01 -1.07182e+00 -1.89493e-02 -1.10558e+00 -2.38224e+00 5.26609e-01 +H 3.68772e+00 -6.87773e-01 7.22427e-01 -1.95664e+00 5.09648e-01 -3.47276e+00 +H 1.81435e+00 -1.06234e+00 3.00444e-02 2.63918e-01 7.52845e-01 -6.27226e-02 +H 9.59582e-02 -1.86491e+00 -4.57045e-01 1.29390e+00 1.33587e+00 -1.74432e-01 +H 9.39693e-02 -1.21351e+00 8.52306e-01 8.59493e-01 9.11518e-01 -2.67916e-01 +H 3.12464e+00 -2.73701e-01 -9.47427e-01 1.25004e+00 6.28576e-01 -3.11510e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.93161e+00 -6.97087e-01 -8.61106e-02 -2.14401e+00 2.37074e+00 -5.15425e+00 +O 4.97309e-01 -1.16971e+00 -4.04608e-03 -6.87515e-01 1.22291e+00 6.32862e-01 +H 3.33297e+00 -8.14692e-01 7.22074e-01 1.54459e+00 -3.08648e-01 3.24818e+00 +H 1.77160e+00 -9.39893e-01 -1.56732e-01 6.98392e-01 1.08906e+00 1.11271e+00 +H 3.99794e-01 -2.04889e+00 -3.14538e-01 -7.08676e-01 -1.54501e+00 -4.74497e-01 +H -3.73806e-01 -8.83843e-01 4.33637e-01 2.09952e+00 -3.09152e-01 -8.06121e-01 +H 3.22743e+00 1.94620e-01 -5.46356e-01 -8.02245e-01 -2.51974e+00 1.44122e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.98205e+00 -7.56838e-01 -1.03037e-01 -1.98929e+00 -2.54876e+00 9.15707e-01 +O 5.78729e-01 -9.95742e-01 -4.55644e-02 -4.70979e-01 -7.90720e-01 -1.84535e-01 +H 3.30357e+00 -7.86785e-01 7.73918e-01 2.32488e+00 5.90964e-01 1.46759e+00 +H 1.95122e+00 -9.12202e-01 1.79085e-01 -7.00237e-01 3.38331e-01 -2.34094e+00 +H 2.99241e-02 -1.71198e+00 -4.64051e-01 8.34820e-01 9.48674e-01 7.01753e-01 +H 1.94639e-02 -4.68641e-01 5.32962e-01 -3.61667e-01 -4.91424e-02 1.07100e-02 +H 3.25394e+00 -7.45553e-02 -6.90158e-01 3.62515e-01 1.51070e+00 -5.70282e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.97084e+00 -7.76713e-01 -6.77852e-02 -1.53374e+00 -3.16224e+00 2.08773e+00 +O 5.41089e-01 -9.89770e-01 -3.61612e-02 6.00170e+00 -3.00601e+00 -2.42358e-01 +H 3.54627e+00 -1.36801e+00 5.07402e-01 -6.99508e-01 1.31804e+00 -1.19649e+00 +H 1.81976e+00 -1.01147e+00 -1.24228e-01 5.64838e-01 5.50714e-01 9.01316e-03 +H -1.50082e-01 -1.49303e+00 -2.97507e-01 -2.93024e+00 -3.64322e+00 -1.75237e+00 +H 1.43423e-01 -2.48246e-01 1.71775e-01 -2.53744e+00 6.63886e+00 2.01961e+00 +H 3.36871e+00 -8.35193e-02 -5.44169e-01 1.13432e+00 1.30392e+00 -9.25238e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.93625e+00 -8.89849e-01 -1.08122e-01 -9.05856e-01 1.37401e-01 -3.36027e-01 +O 4.98642e-01 -1.03184e+00 -8.22934e-02 6.04985e+00 3.85288e+00 2.87163e-01 +H 3.45534e+00 -1.61034e+00 2.41113e-01 6.77073e-01 -1.01396e-01 2.68336e-01 +H 1.61092e+00 -1.09273e+00 -7.45345e-02 1.77562e-01 1.49626e+00 1.22038e-01 +H 1.47724e-01 -1.80565e+00 -1.90793e-01 -4.17969e+00 -6.98387e+00 -9.75608e-01 +H -2.14795e-02 -2.95365e-01 8.11423e-02 -1.68855e+00 2.18553e+00 5.49658e-01 +H 3.37082e+00 -2.53639e-02 1.32213e-02 -1.30518e-01 -5.86756e-01 8.43542e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 3.04160e+00 -8.47315e-01 -5.53345e-02 -1.86017e+00 2.35183e+00 3.84680e-01 +O 3.72838e-01 -1.00709e+00 -6.87082e-02 -5.04536e-01 -1.49414e+00 -3.71946e-01 +H 3.42022e+00 -1.74146e+00 -2.36759e-02 9.93792e-01 6.78148e-01 3.87585e-01 +H 1.94991e+00 -9.37348e-01 2.30916e-02 1.04995e+00 8.58043e-01 1.02214e-01 +H 1.87351e-01 -1.86049e+00 -5.94853e-01 -1.82239e-01 1.99418e+00 1.33253e+00 +H -4.28809e-01 -7.80370e-01 5.04086e-01 1.66623e+00 -6.83411e-01 -1.13030e+00 +H 3.49587e+00 8.90628e-02 2.23376e-01 -1.16311e+00 -3.70467e+00 -7.04726e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.98062e+00 -7.15004e-01 -1.29878e-02 2.62481e-01 -5.07982e+00 1.75265e-01 +O 4.96706e-01 -1.02168e+00 -1.09939e-01 2.96430e+00 2.88242e+00 -7.30012e-02 +H 3.23699e+00 -1.76237e+00 1.04669e-01 -5.49407e-01 3.35707e+00 -9.70284e-01 +H 1.64197e+00 -9.71360e-01 -1.19201e-01 -3.94701e-01 5.85814e-01 5.74682e-01 +H 7.94825e-03 -1.76228e+00 -2.85396e-01 -1.70123e+00 -3.64604e+00 -1.30241e+00 +H 1.11310e-01 -6.57952e-01 6.71719e-01 -3.08176e-01 9.63455e-01 1.21689e+00 +H 3.47300e+00 -4.24358e-01 7.64587e-01 -2.73368e-01 9.37118e-01 3.78925e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.94052e+00 -7.19080e-01 3.49337e-02 2.86937e+00 -1.92659e+00 2.27980e+00 +O 5.56033e-01 -9.94082e-01 -1.27755e-01 -1.07101e+00 -3.87333e+00 -1.32768e+00 +H 3.76637e+00 -1.37746e+00 2.79453e-01 -2.97913e+00 2.00450e+00 -1.23321e+00 +H 1.75285e+00 -1.17379e+00 -1.35337e-01 -3.21346e-01 1.20901e+00 6.70238e-01 +H 2.69273e-03 -1.90685e+00 -3.38900e-01 1.78557e+00 3.47192e+00 9.79930e-01 +H 2.11260e-01 -5.59757e-01 6.70584e-01 -1.13047e-01 -3.34935e-01 -5.75535e-02 +H 2.94738e+00 -1.47029e-01 8.60735e-01 -1.70293e-01 -5.50610e-01 -1.31156e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.89614e+00 -7.94804e-01 3.83648e-02 2.68427e+00 4.68421e-01 7.55113e-01 +O 5.71581e-01 -1.06914e+00 -2.35735e-01 2.25372e+00 -3.00465e+00 -6.00027e+00 +H 3.65590e+00 -1.40054e+00 2.14877e-01 -9.65299e-01 8.08202e-02 -2.79141e-01 +H 1.58436e+00 -1.21894e+00 4.98787e-04 4.99058e-01 1.37073e+00 1.27365e+00 +H 4.17352e-01 -1.69338e+00 -1.06192e+00 2.85634e-01 1.77350e+00 1.93646e+00 +H -2.45640e-01 -9.72723e-01 1.35774e-01 -3.23625e+00 5.02381e-01 2.81588e+00 +H 3.34046e+00 7.94791e-02 2.80355e-01 -1.52114e+00 -1.19128e+00 -5.01737e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.83923e+00 -6.28522e-01 1.24813e-01 4.77074e+00 2.56833e+00 -7.27825e-01 +O 5.87102e-01 -1.10402e+00 -9.16541e-02 -4.15167e+00 -6.53852e-01 -1.34942e+00 +H 3.41796e+00 -1.38708e+00 2.08139e-01 -8.36846e-01 -1.56716e+00 4.37635e-01 +H 1.65430e+00 -6.25805e-01 5.08194e-02 -3.86992e-01 -8.01066e-01 -6.16263e-01 +H 1.79920e-01 -1.43373e+00 -1.04365e+00 1.67871e+00 1.43033e+00 3.46981e+00 +H -2.15349e-01 -9.05242e-01 5.44373e-01 2.29430e+00 -4.20730e-01 -1.79712e+00 +H 3.65446e+00 -1.15839e-02 -1.42863e-01 -3.36824e+00 -5.55800e-01 5.83225e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.87668e+00 -7.33946e-01 7.58985e-02 3.23695e+00 -1.50273e+00 -4.46872e-01 +O 5.91134e-01 -1.20916e+00 -2.24438e-01 -3.25430e+00 -8.02649e-01 1.58734e+00 +H 3.45443e+00 -1.57788e+00 4.17279e-02 -1.47193e+00 1.65414e+00 2.88244e-01 +H 1.56187e+00 -9.95911e-01 -1.11737e-01 1.96048e+00 1.07858e+00 2.28544e-01 +H 1.89706e-01 -1.24478e+00 -1.06249e+00 -2.49668e-01 -1.66842e-01 -2.46275e+00 +H -1.52891e-01 -9.73051e-01 3.71882e-01 1.07019e+00 9.70410e-02 4.59972e-01 +H 3.53840e+00 -7.04740e-02 -2.56705e-01 -1.29176e+00 -3.57596e-01 3.45478e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.85290e+00 -5.79213e-01 1.20210e-01 2.58294e+00 -2.20580e+00 1.02280e+00 +O 5.91427e-01 -1.18213e+00 -1.84464e-01 -2.19030e-02 -1.66887e-01 5.08238e-01 +H 3.44760e+00 -1.39279e+00 2.87970e-01 -1.19080e+00 1.41108e+00 8.81089e-03 +H 1.91555e+00 -8.99171e-01 -1.91090e-01 -1.35375e+00 -4.20001e-02 4.75632e-01 +H 1.98737e-01 -8.77762e-01 -9.91743e-01 -7.94170e-01 1.29034e-01 -8.48209e-01 +H 3.23153e-02 -8.51758e-01 5.42436e-01 2.73111e-01 -1.48692e-01 -2.37088e-01 +H 3.32736e+00 -1.02960e-01 -5.49583e-01 5.04628e-01 1.02323e+00 -9.30277e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.95126e+00 -6.69208e-01 1.87257e-02 -1.06672e+00 3.52451e-01 -6.02403e-01 +O 5.29483e-01 -1.23279e+00 -1.52375e-01 1.45774e+00 4.45039e-01 6.26627e-01 +H 3.54513e+00 -1.08450e+00 6.72960e-01 8.74444e-02 7.59046e-01 -7.36779e-01 +H 1.57749e+00 -9.46275e-01 -2.67227e-02 3.55632e-01 -1.13983e-01 -2.33867e-01 +H 9.39202e-02 -1.31849e+00 -9.82838e-01 -4.23160e-01 -8.74049e-02 -1.26408e+00 +H -2.71824e-02 -1.42124e+00 5.89541e-01 -5.64112e-01 -1.64914e-01 8.86409e-01 +H 3.30223e+00 4.95134e-02 -5.73102e-01 1.53133e-01 -1.19028e+00 1.32407e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.88664e+00 -6.29784e-01 5.60614e-02 -3.46359e+00 -2.28761e+00 -1.58579e+00 +O 5.51345e-01 -1.14186e+00 -1.40713e-01 1.41241e-01 1.60441e+00 -2.88859e+00 +H 3.19390e+00 -7.80617e-01 8.98834e-01 2.05740e+00 1.98760e-01 2.73259e+00 +H 1.56055e+00 -1.07067e+00 -5.70726e-02 1.84918e+00 1.32680e+00 1.15617e+00 +H 6.38171e-01 -1.52533e+00 -1.02762e+00 -8.21164e-01 4.59525e-01 -1.32610e+00 +H 2.58519e-01 -1.90247e+00 2.59988e-01 -1.57379e+00 -3.15920e+00 2.89209e+00 +H 3.30067e+00 -4.83006e-02 -5.17546e-01 1.81090e+00 1.85736e+00 -9.80349e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.95150e+00 -6.69429e-01 1.16421e-01 6.42944e-01 3.33572e+00 -5.62364e+00 +O 5.56651e-01 -1.05729e+00 -2.25800e-01 8.52453e-01 -2.18416e+00 9.42587e-01 +H 3.36096e+00 -8.07308e-01 9.27360e-01 1.45951e+00 -1.94567e-01 2.31731e+00 +H 1.69670e+00 -1.02196e+00 -1.78730e-01 -1.40966e-01 1.01587e+00 -1.80547e-01 +H 2.33062e-01 -1.74745e+00 -8.46426e-01 1.74005e-01 6.39524e-01 -5.54363e-01 +H 4.77305e-01 -1.61731e+00 5.91767e-01 -5.60211e-01 8.82500e-01 4.86393e-02 +H 3.51421e+00 1.02213e-01 -5.10208e-01 -2.42780e+00 -3.49489e+00 3.05001e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.95763e+00 -7.01447e-01 1.18713e-01 -1.22481e+00 -2.24887e+00 -2.52936e+00 +O 5.58868e-01 -1.19219e+00 -2.69420e-01 -5.37249e-01 4.11172e-02 2.56823e+00 +H 2.78105e+00 -5.53226e-01 9.99593e-01 -8.85735e-02 1.74844e-01 4.11235e+00 +H 1.87689e+00 -1.08413e+00 -1.49093e-01 3.16783e-01 6.71000e-01 9.96006e-02 +H 2.70424e-01 -1.52404e+00 -1.09124e+00 -6.02043e-01 -6.65132e-01 -1.79178e+00 +H -1.68669e-01 -1.44785e+00 3.96556e-01 1.80727e+00 5.08876e-01 -1.13750e+00 +H 3.10546e+00 1.82631e-01 -1.70427e-01 3.28683e-01 1.51819e+00 -1.32155e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.89046e+00 -6.46085e-01 1.35892e-01 3.38987e+00 2.34416e+00 -1.99653e+00 +O 6.06051e-01 -1.20220e+00 -2.59736e-01 2.47987e-01 5.40663e-01 2.04798e+00 +H 3.46659e+00 -6.17154e-01 8.83406e-01 -1.06372e-01 -9.48244e-01 2.01580e+00 +H 1.83875e+00 -8.98226e-01 3.48831e-02 -1.46435e+00 -2.39920e-02 -2.89727e-01 +H 4.57846e-01 -1.30995e+00 -1.22314e+00 -1.08660e+00 3.70651e-01 1.04219e+00 +H -8.27242e-02 -8.84601e-01 4.45077e-01 1.17259e+00 -8.69173e-01 -2.90967e+00 +H 3.42593e+00 5.09325e-02 -3.94498e-01 -2.15320e+00 -1.41418e+00 8.99533e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.79939e+00 -6.87705e-01 1.88969e-01 9.88823e-01 -3.33633e+00 5.47431e+00 +O 5.83388e-01 -1.23820e+00 -2.02135e-01 2.19418e+00 -2.34925e+00 -9.43563e-01 +H 3.39212e+00 -9.41275e-01 9.82601e-01 -1.32345e+00 7.34590e-01 -2.02912e+00 +H 1.79050e+00 -9.33529e-01 5.43487e-02 -1.36356e+00 -6.68925e-01 5.07519e-01 +H 6.04548e-01 -1.32819e+00 -1.16233e+00 -8.35775e-01 2.64268e-02 -1.14949e-01 +H 1.14664e-02 -5.82672e-01 7.64521e-02 -2.33250e+00 2.20069e+00 5.55259e-01 +H 3.11482e+00 -1.48788e-01 -4.37825e-01 2.67237e+00 3.39293e+00 -3.44982e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.87646e+00 -5.33886e-01 1.66840e-01 9.40922e-01 4.75942e+00 -3.55198e+00 +O 5.92373e-01 -1.23961e+00 -2.64062e-01 -4.96335e+00 -1.21913e+00 8.70703e-01 +H 3.31704e+00 -1.25877e+00 5.14051e-01 1.54769e+00 -2.28444e+00 1.03827e+00 +H 1.29599e+00 -6.33439e-01 -4.77240e-01 2.28268e+00 8.83576e-01 -2.06816e-01 +H 1.19575e-01 -1.69510e+00 -1.03540e+00 8.49827e-01 9.26013e-01 1.07470e+00 +H -1.16912e-01 -7.95325e-01 3.53773e-01 1.63798e+00 -1.03333e+00 -1.46259e+00 +H 3.58908e+00 1.70159e-02 -4.05931e-01 -2.29580e+00 -2.03209e+00 2.23763e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.87008e+00 -5.84574e-01 1.62505e-01 -1.03585e+00 4.88232e+00 -3.44826e+00 +O 6.26182e-01 -1.22660e+00 -2.32652e-01 -5.19475e-01 1.50119e+00 1.87170e+00 +H 3.40128e+00 -1.23626e+00 4.73395e-01 2.50677e+00 -3.49570e+00 1.69546e+00 +H 1.63782e+00 -8.28242e-01 -2.56706e-01 2.17871e-01 -8.91015e-01 2.40958e-01 +H 2.54228e-01 -1.79220e+00 -9.46682e-01 -3.84497e-01 7.30276e-01 9.91314e-01 +H 1.39416e-01 -7.77195e-01 5.77756e-01 4.27989e-01 -1.81780e+00 -2.80084e+00 +H 3.44758e+00 -6.68856e-02 -4.96041e-01 -1.21275e+00 -9.09370e-01 1.44971e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.78542e+00 -5.88133e-01 6.85461e-02 3.04297e+00 -2.24097e+00 2.30564e+00 +O 6.01758e-01 -1.15744e+00 -2.54098e-01 -2.44712e-02 -1.43603e+00 -2.07629e+00 +H 3.61421e+00 -8.69516e-01 5.73563e-01 -1.70445e+00 2.12180e-01 -8.49892e-01 +H 1.77212e+00 -1.12251e+00 6.82760e-02 -3.14589e-01 7.46509e-01 -1.15213e+00 +H 2.10033e-01 -1.90353e+00 -7.84308e-01 9.05533e-01 7.94791e-01 2.34098e-02 +H 1.55536e-01 -1.28601e+00 5.42592e-01 -1.67461e+00 1.49662e-01 2.69813e+00 +H 2.97190e+00 2.52838e-01 -2.91304e-01 -2.30391e-01 1.77368e+00 -9.48968e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.88051e+00 -6.55432e-01 9.34224e-02 -1.64434e+00 -1.33736e+00 -1.77197e+00 +O 6.55263e-01 -1.12238e+00 -1.84742e-01 -3.14241e+00 -3.57703e+00 -4.11299e+00 +H 3.40508e+00 -7.59382e-01 8.21039e-01 2.61160e+00 -8.20043e-01 3.15969e+00 +H 1.59215e+00 -1.19001e+00 2.09692e-01 9.34663e-01 9.85252e-01 6.62152e-01 +H 6.47932e-01 -1.87423e+00 -9.78718e-01 1.05519e-01 2.67057e+00 2.40358e+00 +H -2.42918e-01 -1.26764e+00 2.16958e-01 1.22436e+00 2.47005e-01 4.96884e-01 +H 2.99586e+00 2.42282e-01 -1.39943e-01 -8.94931e-02 1.83164e+00 -8.37334e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.86627e+00 -6.81645e-01 3.32660e-02 5.39997e+00 5.23824e+00 -2.04476e+00 +O 6.00402e-01 -1.12718e+00 -2.03457e-01 -2.59058e+00 -3.85624e-01 1.82068e+00 +H 3.45621e+00 -6.50156e-01 7.82663e-01 7.14161e-01 -8.31232e-01 1.11940e+00 +H 1.98244e+00 -9.17155e-01 2.59414e-01 -4.11409e+00 -4.52036e-01 3.66318e-01 +H 5.73854e-01 -1.79704e+00 -9.30571e-01 -7.30423e-01 5.67115e-01 1.05929e+00 +H -2.48648e-01 -1.14023e+00 4.42154e-01 2.67453e+00 -4.38251e-01 -2.74290e+00 +H 3.01642e+00 3.83133e-01 -2.43352e-01 -1.35359e+00 -3.69818e+00 4.21927e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.84475e+00 -6.00295e-01 2.13006e-02 4.03544e+00 -4.97502e-01 3.48160e+00 +O 6.25949e-01 -1.17595e+00 -1.99680e-01 1.40276e+00 -1.21928e+00 -3.15589e+00 +H 3.29922e+00 -1.02385e+00 8.77689e-01 -1.85495e+00 1.68774e-01 -2.55904e+00 +H 1.72948e+00 -8.45799e-01 -1.84744e-01 -2.61960e-01 8.66367e-02 6.10384e-01 +H 3.37667e-01 -2.02093e+00 -5.59251e-01 9.60283e-02 -2.23441e-01 -2.44015e-01 +H 6.38244e-02 -9.25310e-01 4.59368e-01 -2.46970e+00 1.27097e+00 3.01013e+00 +H 3.30238e+00 2.52351e-01 1.70674e-01 -9.47535e-01 4.14059e-01 -1.14311e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.95956e+00 -7.09586e-01 -4.48361e-02 -1.56936e-01 2.55529e+00 -2.87124e+00 +O 5.50601e-01 -1.17904e+00 -4.95200e-02 -1.47786e+00 6.92635e-01 5.40394e-01 +H 3.37454e+00 -9.07584e-01 7.62908e-01 1.21455e+00 -2.65372e-01 1.77154e+00 +H 1.62880e+00 -1.14731e+00 -8.63437e-02 1.46018e-01 1.93624e+00 2.95661e-01 +H 2.42414e-01 -1.85166e+00 -6.50928e-01 -7.16239e-01 -4.76013e-01 -4.66353e-01 +H -1.70806e-01 -4.60803e-01 1.31402e-01 2.29651e+00 -1.52876e+00 -4.84802e-01 +H 3.34799e+00 1.99195e-01 -4.08872e-01 -1.30610e+00 -2.91401e+00 1.21467e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.97471e+00 -6.39004e-01 -4.03676e-02 -3.83893e+00 2.33022e+00 -3.34507e+00 +O 4.78649e-01 -1.14855e+00 -2.45837e-02 -1.08454e+00 1.88474e+00 -3.40919e-01 +H 3.33823e+00 -1.05536e+00 6.50765e-01 2.86466e+00 -2.86742e+00 4.41961e+00 +H 1.88631e+00 -6.88328e-01 1.63268e-01 4.11788e-01 -2.73175e-01 -1.34949e+00 +H 2.18659e-01 -1.95213e+00 -5.07071e-01 2.18920e-01 2.66413e-01 1.46643e-01 +H -2.20116e-01 -4.43517e-01 -2.63939e-01 1.54809e+00 -1.66158e+00 5.85769e-01 +H 3.36073e+00 2.46690e-01 -1.04517e-01 -1.19923e-01 3.20820e-01 -1.16463e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 3.03203e+00 -7.72588e-01 -1.50933e-01 4.45931e-01 -1.55096e+00 3.84550e+00 +O 4.83096e-01 -1.00672e+00 -6.31526e-03 1.15521e+00 -3.79171e+00 1.14830e+00 +H 3.47735e+00 -1.08293e+00 7.87553e-01 -1.54218e+00 5.98794e-01 -3.15793e+00 +H 1.88922e+00 -9.45573e-01 -7.34410e-02 4.95416e-01 4.42070e-01 -2.03993e-01 +H -8.77133e-02 -1.82045e+00 -2.01614e-01 1.34324e+00 1.43761e+00 4.24603e-01 +H 1.02925e-01 -3.19463e-01 -4.71244e-01 -1.48191e+00 2.52116e+00 -1.61445e+00 +H 3.33166e+00 1.51199e-01 -1.67707e-01 -4.15674e-01 3.43075e-01 -4.41976e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.95726e+00 -8.42684e-01 -1.17289e-01 1.34569e+00 -3.93115e-01 1.72892e+00 +O 4.57432e-01 -9.86416e-01 5.56231e-02 7.36152e-01 2.12028e+00 -2.25614e+00 +H 3.35887e+00 -1.38536e+00 7.00692e-01 -1.39253e+00 1.85965e+00 -2.54701e+00 +H 1.66927e+00 -6.32686e-01 -1.54354e-01 5.38858e-02 -1.80387e+00 1.11270e+00 +H 2.66898e-01 -1.94686e+00 -2.38037e-02 1.76012e-01 5.53884e-01 -2.21339e-01 +H 9.42089e-03 -4.82448e-01 -7.12690e-01 2.80093e-01 -1.40860e+00 1.67667e+00 +H 3.65728e+00 -1.87707e-01 -4.13448e-01 -1.19926e+00 -9.28224e-01 5.06149e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.89946e+00 -8.94275e-01 -9.88355e-02 -4.54996e-01 3.67887e-01 -8.44615e-01 +O 5.12654e-01 -8.98686e-01 -3.10895e-02 -1.42059e+00 -2.45545e-02 -1.38062e+00 +H 3.62845e+00 -1.32179e+00 2.90968e-01 8.21594e-01 -1.83768e+00 1.75100e+00 +H 1.82639e+00 -7.74669e-01 -9.04854e-05 -1.21412e+00 -1.08028e+00 3.40588e-01 +H 1.43709e-01 -1.77221e+00 2.79885e-01 4.11779e-01 1.26708e+00 -5.79235e-01 +H -1.24937e-02 -5.94998e-01 -8.63917e-01 1.24632e+00 -9.12537e-01 2.11859e+00 +H 3.31214e+00 -1.75527e-01 -5.14541e-01 6.09921e-01 2.22007e+00 -1.40583e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.95353e+00 -9.62187e-01 -1.73394e-01 -2.85484e+00 4.24493e-01 -1.87272e+00 +O 5.48410e-01 -8.18357e-01 6.03565e-02 -5.60339e-01 -4.19706e-01 -1.09393e+00 +H 3.60804e+00 -1.15121e+00 4.29902e-01 2.43574e+00 -1.08711e+00 2.47195e+00 +H 1.69180e+00 -1.05147e+00 9.89401e-02 -8.08750e-02 5.81243e-01 -8.26401e-01 +H 4.20321e-02 -1.37213e+00 6.73483e-01 -1.69540e-01 1.63479e-02 8.94117e-02 +H 6.14419e-02 -8.47586e-01 -8.32805e-01 1.18227e+00 -3.32669e-02 1.58502e+00 +H 3.14728e+00 -7.58585e-02 -4.80563e-01 4.75540e-02 5.17999e-01 -3.53324e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.99563e+00 -1.11211e+00 -2.52971e-01 -4.20752e-01 6.20120e-01 7.79932e-01 +O 5.28709e-01 -7.25023e-01 6.47164e-02 1.61205e+00 -4.46496e-01 1.27420e+00 +H 3.45753e+00 -1.13414e+00 6.15107e-01 -3.86319e-01 -4.62192e-01 -2.78373e-01 +H 1.82078e+00 -1.06162e+00 -1.13377e-01 4.28468e-01 6.32047e-01 -5.30647e-02 +H 1.22060e-01 -1.18520e+00 8.16079e-01 1.47310e-01 1.91484e-01 2.37046e-01 +H -3.53409e-02 -9.58681e-01 -6.46646e-01 -9.23698e-01 -2.12116e-01 -1.62959e+00 +H 3.35668e+00 -2.80199e-01 -6.28472e-01 -4.56994e-01 -3.22950e-01 -3.30157e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.92615e+00 -1.17653e+00 -1.54854e-01 -5.34301e-01 -2.22377e-02 -5.11812e-01 +O 5.20526e-01 -5.90052e-01 -3.93251e-02 1.70624e-01 -7.92917e-02 2.59392e+00 +H 3.49733e+00 -1.27032e+00 5.99110e-01 -5.87192e-02 -1.86184e-01 1.18150e+00 +H 1.61966e+00 -8.44391e-01 -2.20261e-01 -5.73068e-01 9.46142e-02 1.02632e+00 +H 2.10558e-01 -6.23134e-01 9.81621e-01 1.02710e+00 -4.81433e-02 -3.38924e+00 +H -8.19854e-02 -1.10867e+00 -5.94985e-01 -1.56014e-01 -7.25565e-02 1.56872e-01 +H 3.55050e+00 -9.16782e-01 -8.23990e-01 1.24388e-01 3.13668e-01 -1.05762e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.92681e+00 -1.28326e+00 -1.21107e-01 2.16862e+00 -7.23923e-02 -2.36627e-01 +O 5.21577e-01 -4.81437e-01 1.21100e-02 7.22056e-01 -1.37670e+00 -5.00471e+00 +H 3.65844e+00 -1.20997e+00 5.85964e-01 -1.73102e+00 -5.97925e-02 -1.52479e+00 +H 1.54279e+00 -6.62450e-01 -1.21033e-01 3.44834e-01 -1.38870e-01 1.01508e+00 +H 1.47088e-01 -4.16274e-01 8.47922e-01 -9.59180e-01 3.71811e-02 2.95647e+00 +H 5.71767e-02 -1.16447e+00 -5.73198e-01 3.63827e-01 1.22124e+00 1.22744e+00 +H 3.42491e+00 -1.46826e+00 -9.77708e-01 -9.09139e-01 3.89391e-01 1.56704e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.92418e+00 -1.38942e+00 -1.01612e-01 -2.32471e+00 2.12842e-01 -5.12544e+00 +O 5.78393e-01 -4.74861e-01 -5.95469e-02 3.48503e+00 3.54481e+00 4.67306e+00 +H 3.49048e+00 -1.52615e+00 5.73880e-01 3.09834e+00 -7.57932e-01 3.56603e+00 +H 1.61247e+00 -7.91404e-01 9.41701e-02 -5.70316e-01 -5.65754e-01 -1.43551e+00 +H 3.04019e-01 -1.46331e-01 8.80691e-01 -2.72537e-01 -9.06882e-01 -2.45412e+00 +H 1.63100e-02 -1.05145e+00 -4.88871e-01 -2.26505e+00 -2.38637e+00 -1.19315e+00 +H 3.37188e+00 -1.71914e+00 -9.57066e-01 -1.15080e+00 8.59325e-01 1.96914e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.88796e+00 -1.41465e+00 1.16755e-02 -3.28417e+00 9.24028e-02 6.09847e-01 +O 5.61502e-01 -4.04266e-01 -9.38542e-02 -5.14018e-01 6.08510e-01 2.69062e-01 +H 3.51565e+00 -1.04514e+00 5.80020e-01 1.84215e+00 6.98839e-01 1.18824e+00 +H 1.40837e+00 -9.32657e-01 1.63831e-01 4.76999e-01 -2.00057e-01 -5.84668e-01 +H 4.05705e-01 3.90626e-01 4.55894e-01 1.67159e-01 -2.38738e-01 -1.35046e-01 +H -2.85230e-01 -8.71243e-01 -2.24013e-01 3.41955e-01 -2.76498e-01 9.74535e-02 +H 3.28526e+00 -1.78761e+00 -7.41580e-01 9.70041e-01 -6.84495e-01 -1.44497e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.82107e+00 -1.48806e+00 -2.08312e-02 1.36647e+00 1.34396e+00 1.41581e+00 +O 6.77325e-01 -4.05783e-01 -1.27997e-01 1.00493e-01 4.22806e-01 -3.28683e-01 +H 3.40345e+00 -1.08530e+00 7.46342e-01 -1.14631e+00 -1.38083e+00 -2.47192e+00 +H 1.79456e+00 -7.90058e-01 -1.84124e-01 -2.84148e-01 -1.30711e+00 2.84990e-02 +H 5.62304e-01 1.48793e-01 6.37863e-01 -1.24032e-01 7.38111e-01 6.16485e-01 +H -1.31971e-01 -9.38936e-01 -1.78348e-01 4.14379e-01 -4.34368e-01 -2.92780e-01 +H 3.35700e+00 -1.80719e+00 -7.91860e-01 -3.26873e-01 6.17438e-01 1.03256e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.76218e+00 -1.49476e+00 8.47540e-02 3.33417e+00 6.06844e-01 -1.50431e+00 +O 6.78211e-01 -3.16821e-01 -2.31300e-01 -5.92579e-01 9.46471e-01 2.09172e+00 +H 3.44205e+00 -1.22454e+00 8.10941e-01 -1.71711e+00 -4.71302e-01 -1.62558e+00 +H 1.79282e+00 -6.68343e-01 -3.23732e-01 -1.09176e+00 -3.46794e-01 1.48991e+00 +H 6.11492e-01 6.59671e-01 1.71667e-01 -2.68012e-02 -3.07524e+00 -1.07443e+00 +H 1.53857e-01 -1.00753e+00 3.74396e-01 1.53097e+00 2.25252e+00 -1.63818e+00 +H 3.36190e+00 -1.64107e+00 -7.53005e-01 -1.43699e+00 8.74534e-02 2.26096e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.71873e+00 -1.48303e+00 1.59774e-01 1.89743e+00 -2.31605e+00 -1.73360e+00 +O 7.05896e-01 -3.05278e-01 -2.32170e-01 2.01430e+00 3.37796e+00 -1.59745e+00 +H 3.41702e+00 -1.57459e+00 7.86799e-01 5.77477e-01 4.73996e-01 1.46471e+00 +H 1.90176e+00 -8.85955e-01 1.28292e-01 -1.72607e+00 9.71304e-01 -1.33895e-01 +H 8.02127e-01 7.01666e-01 -5.82266e-01 -1.08813e+00 -3.53072e+00 1.43455e+00 +H -1.48116e-01 -5.53324e-01 1.01687e-01 -8.80143e-01 4.22879e-01 2.02264e-01 +H 3.02075e+00 -1.96231e+00 -6.48423e-01 -7.94890e-01 6.00710e-01 3.63344e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.68677e+00 -1.59564e+00 1.80938e-01 2.02581e+00 -1.87148e+00 -1.67297e+00 +O 7.39470e-01 -1.96036e-01 -2.46157e-01 8.80806e-01 -1.04387e+00 5.41637e-01 +H 3.29559e+00 -1.89051e+00 9.25921e-01 -1.44196e+00 3.34769e-01 -9.96504e-01 +H 1.75824e+00 -1.22194e+00 1.53386e-01 -1.33419e+00 1.42020e+00 9.74456e-01 +H 1.11644e+00 4.51478e-01 -8.55416e-01 -1.02981e+00 1.93279e-01 6.35611e-02 +H -2.18610e-01 -2.21870e-01 -1.27606e-01 2.11168e-01 5.69272e-01 -5.45133e-01 +H 2.73497e+00 -2.12125e+00 -6.79161e-01 6.88165e-01 3.97898e-01 1.63498e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.65947e+00 -1.61398e+00 1.90194e-01 8.79531e-01 -1.39276e+00 3.27181e+00 +O 8.19135e-01 -1.55829e-01 -2.54552e-01 -1.68056e+00 -4.89682e-01 1.70037e+00 +H 2.81146e+00 -2.05638e+00 1.18768e+00 -6.42505e-01 1.28619e+00 -3.99271e+00 +H 1.76004e+00 -1.11011e+00 6.62406e-02 -6.49020e-01 6.67262e-01 6.86905e-01 +H 1.08454e+00 1.44362e-01 -1.09002e+00 3.56370e-01 1.11016e+00 -2.05333e+00 +H -1.60638e-01 -3.63335e-02 -1.92426e-01 1.16338e+00 -3.13710e-01 1.09879e-02 +H 2.67238e+00 -2.22008e+00 -5.63784e-01 5.72832e-01 -8.67502e-01 3.75958e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.58849e+00 -1.68578e+00 2.47874e-01 6.90106e-01 2.01273e+00 8.09835e-01 +O 8.85652e-01 -8.03695e-02 -3.55419e-01 7.59511e-01 6.88770e-01 -2.73446e+00 +H 2.71735e+00 -1.98527e+00 1.12288e+00 2.24653e-01 -2.41222e-01 2.13312e+00 +H 1.86539e+00 -9.58688e-01 9.13121e-02 -6.21749e-01 2.95765e-01 -9.30391e-01 +H 7.00989e-01 5.04166e-01 -1.15673e+00 8.04881e-01 -1.26819e+00 1.28573e+00 +H 2.49858e-01 1.91755e-01 2.56488e-01 -1.71400e+00 6.23614e-01 1.80541e+00 +H 2.66749e+00 -2.42533e+00 -2.91414e-01 -1.43469e-01 -2.11147e+00 -2.36942e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.53919e+00 -1.72787e+00 3.09149e-01 3.16110e+00 -4.24288e+00 4.72322e+00 +O 9.41075e-01 -3.78507e-02 -3.71172e-01 -4.45879e-01 1.53069e+00 -1.65541e+00 +H 2.53785e+00 -1.80731e+00 1.35433e+00 -9.88065e-02 6.86218e-01 -2.85129e+00 +H 2.00360e+00 -1.03943e+00 -6.86312e-02 -2.60891e+00 2.29703e+00 -1.45363e+00 +H 7.86738e-01 6.04365e-01 -1.16690e+00 2.78628e-01 -1.66019e+00 2.43466e+00 +H 3.66866e-01 1.93842e-01 3.82286e-01 9.77660e-02 2.77854e-01 -8.07260e-01 +H 2.56384e+00 -2.66481e+00 -1.32814e-02 -3.83983e-01 1.11128e+00 -3.90292e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.42342e+00 -1.85391e+00 2.72205e-01 -2.91482e-01 3.72053e+00 -9.70131e-01 +O 1.05363e+00 -4.96327e-03 -4.19582e-01 -9.00544e-01 1.33108e+00 -1.03913e+00 +H 2.37788e+00 -1.86413e+00 1.19080e+00 1.11509e-01 -7.67085e-01 2.77084e+00 +H 1.80317e+00 -1.10153e+00 -1.33472e-01 -4.21812e-01 4.75989e-01 -1.63992e-01 +H 1.24485e+00 5.71939e-01 -1.22841e+00 -6.02858e-01 -1.08937e+00 1.67785e+00 +H 1.26150e-01 1.72296e-01 -8.49966e-02 1.52142e+00 -2.16705e-01 -7.71114e-01 +H 2.56820e+00 -2.60572e+00 -2.11770e-01 5.83663e-01 -3.45450e+00 -1.50420e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.38808e+00 -1.89361e+00 1.77299e-01 -6.69638e-01 -3.63863e+00 -6.35105e+00 +O 1.10194e+00 6.18387e-02 -3.01983e-01 6.95548e-01 -6.18923e-01 -4.68377e-01 +H 2.67988e+00 -1.83405e+00 1.02905e+00 1.39107e+00 -1.46945e-01 3.91987e+00 +H 1.59306e+00 -1.27424e+00 -1.05326e-01 9.98229e-02 9.63022e-01 2.00202e-01 +H 1.57315e+00 4.07544e-01 -1.11263e+00 -1.66285e+00 7.71275e-02 1.17925e+00 +H 1.68768e-01 3.03896e-01 -1.40521e-01 7.11129e-01 3.22985e-01 -9.01794e-01 +H 2.56659e+00 -2.79600e+00 -3.84686e-01 -5.64991e-01 3.04141e+00 2.42191e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.35513e+00 -1.91718e+00 1.60675e-01 2.56288e+00 3.65306e+00 5.63370e+00 +O 1.11883e+00 1.27616e-01 -2.46586e-01 -7.22414e-01 -4.92618e-01 2.86376e-01 +H 2.64464e+00 -2.07682e+00 1.13114e+00 -4.24425e-01 -1.70143e-02 -2.10318e+00 +H 1.73328e+00 -1.08127e+00 1.58318e-01 -9.89335e-01 3.22493e-01 -1.38477e+00 +H 1.82614e+00 6.63432e-01 -5.82778e-01 4.43670e-01 7.90616e-01 -4.19610e-01 +H 3.44326e-01 2.63825e-01 -8.28620e-01 4.74178e-01 -1.76323e-01 4.23577e-01 +H 2.19784e+00 -2.68970e+00 -2.60121e-01 -1.34459e+00 -4.08032e+00 -2.43620e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.30389e+00 -1.89027e+00 2.46587e-01 -1.29476e+00 -4.66695e+00 2.05460e+00 +O 1.20605e+00 1.01927e-01 -2.92259e-01 -5.50187e+00 -2.15908e+00 -2.54092e+00 +H 2.38440e+00 -2.03013e+00 1.24104e+00 3.38786e-01 8.93386e-01 -1.22789e+00 +H 1.63460e+00 -8.81789e-01 1.00863e-02 5.23894e-01 -3.23491e-01 -2.83804e-01 +H 1.66199e+00 8.90138e-01 -3.18995e-01 1.93043e+00 2.86961e+00 -1.09482e-01 +H 4.13832e-01 1.06181e-01 -1.01500e+00 2.81654e+00 3.77647e-02 2.52235e+00 +H 1.88577e+00 -2.87228e+00 9.86482e-02 1.18692e+00 3.34876e+00 -4.14850e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.35680e+00 -2.01329e+00 1.35069e-01 -3.71328e-01 -1.48501e+00 2.46323e+00 +O 1.13800e+00 1.97147e-01 -3.40209e-01 -6.22851e-01 -2.09633e+00 -1.65012e-01 +H 2.81463e+00 -2.31590e+00 1.02771e+00 -1.03489e+00 1.35073e+00 -2.21907e+00 +H 1.75598e+00 -9.27352e-01 1.35066e-01 -2.91515e-02 -1.03316e+00 -1.31940e+00 +H 1.65575e+00 9.33603e-01 -1.05498e-01 1.02675e+00 1.82522e+00 5.15903e-01 +H 7.59173e-01 3.86082e-01 -1.23138e+00 4.12748e-01 -6.09323e-01 7.42802e-01 +H 1.82260e+00 -2.86461e+00 -6.19070e-02 6.18720e-01 2.04783e+00 -1.84005e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.27422e+00 -2.03914e+00 2.78991e-01 -1.15939e-01 1.98829e-01 8.41004e-01 +O 1.14830e+00 2.85129e-01 -3.18883e-01 9.83679e-01 -1.64525e+00 2.33463e-01 +H 2.84282e+00 -1.99280e+00 1.07927e+00 -2.31383e-01 2.68149e-01 -5.98683e-01 +H 1.65185e+00 -8.10157e-01 7.03638e-03 -2.71096e-01 6.35647e-01 -3.24515e-01 +H 1.69709e+00 1.08286e+00 -2.60502e-01 4.32349e-01 -1.89410e-02 9.77165e-01 +H 1.01217e+00 2.99638e-01 -1.27191e+00 -6.18214e-01 -6.55021e-01 -6.37000e-01 +H 1.91708e+00 -2.96389e+00 3.44890e-01 -1.79429e-01 1.21660e+00 -4.91511e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.29033e+00 -2.09282e+00 3.07002e-01 -2.64339e+00 8.28459e-01 -1.59572e+00 +O 1.24204e+00 2.11002e-01 -3.57060e-01 -5.55267e-02 -3.59203e-01 3.59996e-01 +H 3.07659e+00 -2.08755e+00 7.79436e-01 2.77052e+00 4.51862e-01 1.27216e+00 +H 1.48872e+00 -7.87569e-01 -3.48660e-02 1.19716e+00 1.16710e+00 5.53902e-01 +H 1.63420e+00 1.11119e+00 -6.64620e-02 -6.24889e-01 -2.28467e+00 -7.30593e-01 +H 9.05515e-01 1.09374e-01 -1.26437e+00 1.60736e-01 9.14248e-01 1.61308e-02 +H 1.81703e+00 -2.79853e+00 7.29756e-01 -8.04660e-01 -7.17865e-01 1.24145e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.21475e+00 -2.09565e+00 2.90213e-01 -4.56755e-01 9.34881e-01 1.06996e+00 +O 1.16128e+00 3.23443e-01 -4.11408e-01 2.85479e+00 1.83241e+00 3.25779e+00 +H 3.15387e+00 -2.05004e+00 5.54000e-01 -4.16621e-01 -2.47272e-01 -1.29469e-01 +H 1.64649e+00 -5.47682e-01 -1.23617e-01 -3.02191e-01 -2.79924e-01 -1.72535e-01 +H 1.77339e+00 1.16955e+00 -3.00136e-02 -2.45314e+00 -2.89768e+00 -2.06625e+00 +H 9.48561e-01 2.92772e-01 -1.34473e+00 1.22980e-01 5.43403e-01 -9.34315e-01 +H 1.73114e+00 -2.35833e+00 1.11775e+00 6.50846e-01 1.14228e-01 -1.02520e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.29266e+00 -2.16223e+00 2.28674e-01 -3.70037e+00 1.52114e+00 -6.44079e-01 +O 1.17930e+00 2.71259e-01 -4.09213e-01 1.92508e+00 5.62781e-01 2.97124e+00 +H 3.20576e+00 -2.16221e+00 2.69481e-01 3.01822e+00 -4.59178e-01 5.81011e-01 +H 1.75302e+00 -5.77171e-01 -1.35420e-01 -7.97265e-01 8.14068e-02 -4.50493e-01 +H 1.55092e+00 1.11372e+00 1.08909e-01 -1.21359e+00 -2.09929e+00 -2.14169e+00 +H 9.86798e-01 3.19830e-01 -1.35634e+00 2.29219e-01 5.22580e-01 -2.46695e-01 +H 1.88111e+00 -2.48903e+00 1.04056e+00 5.38708e-01 -1.29446e-01 -6.92518e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.29632e+00 -2.06793e+00 2.09553e-01 -1.65356e+00 8.95348e-01 2.47055e+00 +O 1.20000e+00 3.05522e-01 -2.59738e-01 -1.56859e+00 -4.18425e+00 4.72032e-01 +H 2.74062e+00 -2.41406e+00 -5.51556e-01 5.41338e-01 -1.09474e+00 -1.48953e-01 +H 1.46141e+00 -7.59044e-01 -7.55886e-02 8.34379e-01 1.30301e+00 2.64778e-01 +H 1.83125e+00 9.76199e-01 -1.09600e-01 1.50809e+00 1.32815e+00 6.44286e-02 +H 6.68828e-01 3.56198e-01 -1.05761e+00 -1.07231e-01 6.61191e-01 -4.84425e-01 +H 2.23499e+00 -2.65199e+00 1.05048e+00 4.45626e-01 1.09129e+00 -2.63842e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.31062e+00 -2.13930e+00 2.03418e-01 -3.21149e-01 9.65422e-01 -4.53275e-01 +O 1.08349e+00 2.76588e-01 -2.95745e-01 2.37818e+00 1.08053e+00 -2.50920e-01 +H 2.91005e+00 -2.58808e+00 -3.85534e-01 3.41652e-01 -2.05371e-01 -5.41414e-01 +H 1.52503e+00 -6.21154e-01 -3.17609e-01 -1.04912e+00 -1.48547e+00 -7.11431e-02 +H 2.02463e+00 7.43910e-01 -1.65239e-01 -3.00959e+00 2.04308e-01 -7.87454e-01 +H 4.76868e-01 5.32427e-01 -1.09221e+00 1.89784e+00 -4.70034e-01 1.45883e+00 +H 2.35838e+00 -2.66302e+00 9.97619e-01 -2.37814e-01 -8.93829e-02 6.45289e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.32497e+00 -2.05980e+00 1.85214e-01 9.23650e-02 2.86642e+00 -7.10464e+00 +O 1.15711e+00 2.51628e-01 -2.38295e-01 -4.59867e-01 -5.22473e+00 -1.47939e+00 +H 2.21197e+00 -2.78137e+00 -4.71538e-01 2.60375e-01 8.62650e-01 -4.47709e-02 +H 1.81169e+00 -7.25634e-01 -2.15885e-01 -1.10697e+00 1.02865e+00 1.38022e+00 +H 1.72493e+00 9.85434e-01 -2.84651e-01 1.38317e+00 2.15295e+00 -4.06703e-01 +H 6.94305e-01 6.65627e-02 -1.11451e+00 3.85844e-01 1.10787e+00 1.18484e+00 +H 2.25905e+00 -2.52341e+00 9.17808e-01 -5.54923e-01 -2.79382e+00 6.47052e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.35309e+00 -1.98950e+00 1.74316e-01 -6.11080e-01 -1.38275e+00 -4.04120e+00 +O 1.12019e+00 1.43891e-01 -2.05759e-01 3.57652e+00 1.26731e+00 2.73235e-01 +H 2.30298e+00 -2.69773e+00 -6.95821e-01 1.94434e-01 2.72192e+00 3.92689e+00 +H 1.65778e+00 -8.78976e-01 1.76731e-02 -1.48383e-01 -3.05584e-01 -3.82009e-01 +H 1.72361e+00 8.31882e-01 -6.45936e-01 -5.36453e-01 -1.35882e+00 1.20488e+00 +H 3.53147e-01 2.57785e-01 -7.17193e-01 -2.35905e+00 -6.03078e-01 -9.83553e-01 +H 2.37452e+00 -2.46481e+00 1.01252e+00 -1.15985e-01 -3.38971e-01 1.74321e-03 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.41433e+00 -1.92729e+00 1.35810e-01 3.24868e-01 1.81804e+00 1.91128e+00 +O 1.14571e+00 1.11070e-01 -2.04664e-01 -2.68001e-01 3.52289e+00 -1.69523e+00 +H 2.41639e+00 -2.81255e+00 -1.00187e-01 -4.17710e-01 -2.86132e+00 -1.94656e+00 +H 1.48959e+00 -8.23218e-01 -5.11703e-02 1.10416e+00 -9.22526e-01 -3.26194e-01 +H 1.68358e+00 8.11941e-01 -8.31548e-01 -1.90458e+00 -2.71492e+00 2.03213e+00 +H 1.56815e-01 1.69556e-01 -2.70098e-01 1.10336e+00 2.14146e-01 -1.82823e-01 +H 2.68032e+00 -2.09358e+00 1.05613e+00 5.78846e-02 9.43687e-01 2.07426e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.35517e+00 -1.82464e+00 7.90983e-02 1.78999e+00 -8.72179e-01 3.41639e+00 +O 1.12889e+00 1.00362e-01 -2.06635e-01 -2.94395e+00 7.86976e-01 3.24533e-01 +H 2.44079e+00 -2.77002e+00 -1.54751e-01 -5.79600e-01 4.14157e-01 -1.10315e-01 +H 1.59767e+00 -1.10904e+00 -6.83813e-02 -6.46156e-01 6.37710e-01 -1.22670e+00 +H 1.25788e+00 5.62363e-01 -1.04433e+00 4.87358e-01 -1.39259e-02 -2.46558e-01 +H 1.39901e-01 2.54777e-01 -4.81222e-02 1.81296e+00 -3.84509e-01 2.55469e-02 +H 2.52083e+00 -1.71435e+00 1.08892e+00 7.94291e-02 -5.68138e-01 -2.18292e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.44507e+00 -1.93203e+00 8.35485e-02 -7.37110e-02 8.51832e-01 9.66008e-01 +O 1.06893e+00 7.82916e-02 -2.06591e-01 2.51477e+00 -2.85870e-01 -2.98368e+00 +H 2.02705e+00 -2.74189e+00 -2.77211e-01 1.80548e-01 3.75864e-01 4.53543e-01 +H 1.80318e+00 -9.70280e-01 5.61204e-02 -6.47135e-02 -6.88979e-01 -6.36480e-01 +H 9.57188e-01 4.74309e-01 -1.11466e+00 5.82384e-01 -7.68745e-01 1.09535e+00 +H 3.29792e-01 3.57033e-01 2.44056e-01 -2.73971e+00 7.97033e-01 2.16781e+00 +H 2.82477e+00 -2.06314e+00 9.92471e-01 -3.99596e-01 -2.81267e-01 -1.06244e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.49821e+00 -1.89111e+00 4.61666e-02 1.79552e+00 5.33088e-01 1.86127e+00 +O 1.00996e+00 1.04480e-01 -1.89129e-01 -1.39850e+00 8.40573e-01 5.79091e+00 +H 1.97335e+00 -2.68475e+00 2.35259e-03 -5.55213e-01 -5.66417e-01 -1.77318e-01 +H 1.80516e+00 -5.57925e-01 1.40422e-01 -1.08578e+00 -5.83203e-01 -1.29770e+00 +H 5.89455e-01 -3.78575e-02 -1.01753e+00 -5.48314e-01 -6.13540e-01 -1.59948e+00 +H 2.39788e-01 1.70102e-01 6.09888e-01 2.91224e+00 -1.87402e-01 -3.20300e+00 +H 3.19672e+00 -2.12232e+00 7.38568e-01 -1.11994e+00 5.76880e-01 -1.37472e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.51325e+00 -1.87190e+00 -3.91482e-02 4.43069e-01 4.08278e+00 3.21870e-01 +O 9.35986e-01 1.08994e-01 -1.11516e-01 1.11724e+00 -1.66041e+00 -5.23368e+00 +H 2.17323e+00 -2.73012e+00 -1.62501e-01 2.48354e-02 -2.02021e+00 2.72243e-01 +H 1.67755e+00 -9.10642e-01 -1.45660e-01 1.22601e-01 3.16153e-01 3.98296e-01 +H 3.33203e-01 1.37231e-01 -9.93047e-01 1.48012e+00 9.87427e-02 3.44415e+00 +H 5.16848e-01 1.47437e-01 7.15456e-01 -1.82882e+00 2.94977e-01 1.63922e+00 +H 3.32734e+00 -1.68180e+00 5.11493e-01 -1.35896e+00 -1.11206e+00 -8.42163e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.47431e+00 -1.85210e+00 -6.46964e-02 -3.55711e-01 2.45324e-01 -1.04044e-01 +O 1.03308e+00 2.28247e-02 -1.84396e-02 6.57848e-01 1.09818e-01 -3.59836e+00 +H 2.34837e+00 -2.81283e+00 -9.04063e-02 2.00804e-01 2.87836e-01 1.79746e-01 +H 1.61128e+00 -8.77634e-01 5.95265e-02 2.82246e-01 -7.05306e-01 -2.40426e-01 +H 7.54617e-01 3.86971e-01 -9.03435e-01 4.56487e-01 -6.83576e-01 1.10616e+00 +H 5.81319e-01 4.26392e-01 6.64644e-01 -1.57224e+00 1.22772e+00 2.59013e+00 +H 3.35409e+00 -1.59034e+00 2.18904e-01 3.30555e-01 -4.81807e-01 6.68212e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.40507e+00 -1.77623e+00 -4.81818e-02 1.05791e-02 -1.23587e+00 2.63322e-01 +O 1.08472e+00 -2.46374e-02 -3.54473e-02 -1.99642e+00 3.25451e+00 -4.90941e+00 +H 2.28100e+00 -2.72042e+00 5.97685e-02 4.61146e-01 -3.38299e-01 -2.39812e-01 +H 1.60310e+00 -1.00971e+00 -1.89701e-01 -2.03168e-01 -3.73911e-01 8.92029e-01 +H 6.79461e-01 3.21845e-01 -9.70334e-01 1.18932e+00 -9.49405e-01 3.35999e+00 +H 4.79051e-01 2.20426e-01 6.49343e-01 -7.64221e-01 2.49039e-02 8.92731e-01 +H 3.24436e+00 -1.44361e+00 -3.25446e-01 1.30300e+00 -3.81862e-01 -2.58693e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.39955e+00 -1.88767e+00 -7.54030e-02 -4.54248e-01 -3.63045e-01 3.10517e-01 +O 1.02674e+00 5.38463e-02 -5.78582e-02 -9.15681e-01 -1.81968e+00 5.20290e+00 +H 1.89479e+00 -2.74565e+00 1.41944e-01 2.19494e+00 1.59161e+00 -8.43283e-01 +H 1.75783e+00 -6.45491e-01 -6.76841e-02 8.61870e-01 -1.36189e+00 -8.85896e-01 +H 7.99899e-01 6.34651e-01 -7.32901e-01 -1.14451e+00 1.75519e+00 -1.81076e+00 +H 4.63398e-01 -1.78656e-01 7.80016e-01 6.83539e-01 1.49497e+00 -2.53834e+00 +H 3.33731e+00 -1.85436e+00 -3.91390e-01 -1.22592e+00 -1.29719e+00 5.64758e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.54324e+00 -1.87821e+00 -9.37005e-02 -2.75544e+00 -3.53105e-01 4.79532e-01 +O 9.78919e-01 5.59351e-02 -2.14756e-02 1.29787e-01 1.10370e+00 -1.28859e+00 +H 1.72857e+00 -2.50605e+00 7.98458e-02 2.81835e+00 9.38684e-01 -9.89029e-01 +H 1.73768e+00 -7.24633e-01 -9.75598e-02 5.12477e-01 -2.31514e-01 -1.87149e-01 +H 8.73513e-01 8.43826e-01 -6.31073e-01 3.39463e-01 -1.27246e+00 8.95777e-01 +H 3.76582e-01 6.86439e-02 7.18912e-01 -3.57505e-01 1.09204e-01 5.28040e-01 +H 3.01621e+00 -2.08616e+00 -9.29596e-01 -6.87241e-01 -2.94566e-01 5.61498e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.53266e+00 -1.94970e+00 -1.64467e-01 1.41168e+00 -1.25499e+00 -2.98388e+00 +O 9.31557e-01 1.12090e-01 5.38742e-02 2.25752e+00 2.24439e+00 -7.38800e-01 +H 2.28546e+00 -2.90688e+00 -8.84736e-02 -3.21816e-01 1.16293e+00 6.15095e-01 +H 1.66382e+00 -7.02403e-01 6.16307e-02 -9.81060e-01 -2.47585e-01 6.05265e-01 +H 1.50164e+00 8.57092e-01 -3.47895e-01 -1.05010e+00 -1.27323e+00 -1.41911e-01 +H 6.33213e-01 6.55866e-01 8.39221e-01 1.71225e-01 -1.67711e+00 7.94464e-02 +H 3.09022e+00 -2.06916e+00 -1.05139e+00 -1.48746e+00 1.04558e+00 2.56477e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.47972e+00 -1.98077e+00 -1.31636e-01 1.01236e+00 -1.31618e+00 8.64991e-01 +O 9.52526e-01 2.03264e-01 6.31265e-02 -1.16942e+00 -8.54002e-02 6.95087e-01 +H 2.87473e+00 -2.73715e+00 5.21031e-01 -1.14409e+00 2.69419e+00 -2.92766e+00 +H 1.31342e+00 -6.74680e-01 -2.31592e-01 2.39693e-01 -1.10389e+00 8.18104e-01 +H 1.66393e+00 8.11200e-01 -9.19231e-02 9.10799e-01 1.24729e+00 -1.67898e-01 +H 6.95794e-01 2.51801e-01 1.02651e+00 2.86833e-01 -4.45450e-01 -9.75045e-01 +H 2.94390e+00 -1.91999e+00 -1.01245e+00 -1.36187e-01 -9.90536e-01 1.69245e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.43028e+00 -2.09000e+00 -2.29541e-01 -5.64948e+00 -8.69315e-01 1.22214e+00 +O 1.00654e+00 1.97759e-01 1.14694e-01 -4.72379e+00 2.65203e+00 2.93998e+00 +H 2.89201e+00 -2.02893e+00 5.50217e-01 2.36775e+00 3.25557e-02 2.46249e+00 +H 1.23999e+00 -7.00152e-01 -1.43434e-02 1.81179e+00 -3.21403e+00 -4.85089e-01 +H 1.60437e+00 9.13581e-01 1.75317e-02 1.60965e+00 8.96365e-01 -4.20361e-01 +H 3.69824e-01 3.83437e-01 9.18669e-01 1.49877e+00 -6.71691e-01 -2.06320e+00 +H 2.87443e+00 -1.82018e+00 -9.50874e-01 3.08532e+00 1.17402e+00 -3.65597e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.44687e+00 -2.06814e+00 -2.59824e-01 -2.99083e+00 1.48683e+00 -2.83529e+00 +O 9.45919e-01 1.89783e-01 1.50844e-01 1.87996e+00 2.57292e+00 -1.99486e+00 +H 3.27703e+00 -2.19907e+00 1.60112e-01 1.42178e+00 -1.19597e-01 3.65206e-01 +H 1.67315e+00 -7.25631e-01 -2.08095e-01 -5.18941e-01 5.66678e-01 1.25720e+00 +H 9.39227e-01 1.24609e+00 1.58205e-03 9.93214e-01 -3.48126e+00 -2.56102e-01 +H 2.32127e-01 1.21949e-01 7.53670e-01 -1.21413e+00 -1.36351e+00 1.25732e+00 +H 2.45893e+00 -2.35207e+00 -1.23566e+00 4.28951e-01 3.37916e-01 2.20652e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.56287e+00 -1.94764e+00 -3.03960e-01 1.66809e+00 -7.14756e-01 8.34454e-01 +O 9.22486e-01 1.42648e-01 1.56668e-01 -3.83633e-01 1.76902e+00 2.10439e-01 +H 3.44452e+00 -2.43860e+00 2.52252e-02 -3.30559e+00 1.57521e+00 -1.03299e+00 +H 1.56767e+00 -5.29167e-01 -2.00000e-01 4.27314e-01 -9.38671e-01 2.69149e-01 +H 1.04562e+00 1.08082e+00 -8.33764e-02 3.42303e-01 -3.39040e-01 -1.63868e-01 +H 3.82742e-02 3.07416e-02 5.46370e-01 2.97658e-01 -8.55321e-01 -1.89940e-01 +H 1.80390e+00 -2.55663e+00 -2.61030e-01 9.53901e-01 -4.96434e-01 7.28079e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.60319e+00 -1.91804e+00 -3.60458e-01 -3.44193e+00 -4.51349e-01 6.81074e-01 +O 8.45081e-01 1.45245e-01 2.57824e-01 2.49349e+00 -1.17730e+00 -8.34110e-01 +H 3.46340e+00 -1.97840e+00 8.83862e-02 -7.24900e-01 -6.98964e-01 1.75918e-01 +H 1.60615e+00 -5.61576e-01 -2.26893e-03 -4.59267e-01 -8.29380e-01 1.29569e+00 +H 1.08008e+00 6.39364e-01 -5.29083e-01 -4.87736e-01 1.79434e+00 -7.11130e-01 +H -7.65291e-03 -2.49544e-01 6.61573e-02 -8.65412e-01 -4.52547e-01 2.89447e-02 +H 1.86454e+00 -2.62695e+00 -6.24700e-02 3.48576e+00 1.81513e+00 -6.36344e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.60848e+00 -1.87833e+00 -3.14713e-01 -9.04492e-01 -5.67952e-01 4.43882e-01 +O 8.55625e-01 8.61141e-02 2.50384e-01 3.25050e+00 2.31257e+00 3.56096e-01 +H 3.40742e+00 -1.32412e+00 -1.90016e-01 -2.60834e-02 -1.71971e+00 3.02603e-02 +H 1.44690e+00 -6.87317e-01 1.50829e-01 1.72408e+00 -1.41239e+00 -1.33633e-01 +H 1.10019e+00 7.45799e-01 -4.45103e-01 -2.65806e-01 -2.74695e-01 4.25818e-01 +H 5.15667e-02 -2.77506e-01 6.01234e-02 -4.45125e+00 -1.21800e+00 -8.70928e-01 +H 2.67158e+00 -2.88537e+00 -1.34297e-01 6.73082e-01 2.88018e+00 -2.51524e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.62731e+00 -1.74549e+00 -2.26967e-01 5.89262e-01 -4.73571e-01 -2.14559e+00 +O 9.05866e-01 -6.36225e-02 1.66865e-01 6.34481e+00 8.83537e-01 -6.97718e-01 +H 3.16879e+00 -1.53724e+00 -1.05726e+00 -9.10276e-01 -1.50776e-01 1.59221e+00 +H 1.44292e+00 -9.35875e-01 -1.38937e-01 1.20458e+00 3.74726e-01 8.98006e-03 +H 1.06723e+00 8.47721e-01 -1.18844e-01 6.78719e-01 -1.76658e-01 -3.14322e-01 +H 5.71038e-02 -1.56302e-01 2.85646e-01 -7.73013e+00 -1.13086e+00 1.18461e+00 +H 2.58308e+00 -2.72721e+00 -2.85525e-01 -1.76993e-01 6.73693e-01 3.71844e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.72060e+00 -1.73318e+00 -1.99052e-01 -1.74568e+00 -1.51187e+00 4.90218e+00 +O 8.68315e-01 -9.91533e-02 1.56888e-01 -3.93490e+00 -5.31422e+00 1.63543e+00 +H 2.70946e+00 -1.91558e+00 -1.07761e+00 5.10886e-01 -7.45054e-01 -4.77937e+00 +H 1.52072e+00 -8.98132e-01 -7.20265e-02 1.00115e+00 2.45345e-01 2.13525e-01 +H 1.04363e+00 7.39096e-01 -1.12943e-01 9.29228e-01 4.18134e+00 -1.53581e+00 +H -1.38202e-01 -3.51266e-01 1.34849e-01 2.57326e+00 8.98471e-01 -1.49559e-02 +H 2.52680e+00 -2.67109e+00 1.77291e-01 6.66111e-01 2.24605e+00 -4.20998e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.59704e+00 -1.63196e+00 -2.55816e-01 -9.32684e-01 2.16058e-01 -3.30890e+00 +O 8.48118e-01 -1.37494e-01 1.70671e-01 -3.33122e+00 4.01224e+00 -4.65298e-01 +H 2.71828e+00 -2.27664e+00 -9.88215e-01 1.97521e-02 5.73783e-01 8.38034e-01 +H 1.62912e+00 -7.01068e-01 -1.08130e-01 1.34917e+00 -1.24148e+00 -6.04487e-01 +H 8.64616e-01 8.70806e-01 -1.26868e-01 8.87453e-02 -2.86291e+00 7.82126e-01 +H -3.60250e-02 -5.23088e-01 -1.08219e-01 1.24838e+00 4.86968e-01 3.83887e-01 +H 3.02130e+00 -1.91560e+00 5.02958e-01 1.55794e+00 -1.18454e+00 2.37451e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.64971e+00 -1.62626e+00 -2.47863e-01 1.84212e+00 9.38481e-01 3.62199e+00 +O 8.38552e-01 -1.33866e-01 1.59660e-01 -3.52580e+00 -2.31463e+00 -1.24396e+00 +H 2.61676e+00 -2.22525e+00 -9.51662e-01 8.73843e-02 -1.75509e+00 -1.70722e+00 +H 1.74791e+00 -1.02289e+00 -2.64406e-02 4.57949e-01 6.50066e-01 9.66087e-02 +H 8.37771e-01 8.13411e-01 2.66265e-01 1.44481e-01 6.30547e-01 -4.22269e-02 +H -1.01075e-01 -4.43271e-01 -2.17359e-01 2.91444e+00 1.31589e+00 1.31311e+00 +H 3.31754e+00 -1.88465e+00 5.02479e-01 -1.92057e+00 5.34757e-01 -2.03846e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.70610e+00 -1.59542e+00 -2.98896e-01 -1.53123e+00 -8.58953e-01 1.18031e+00 +O 7.64133e-01 -1.81704e-01 1.31393e-01 2.39426e+00 -4.77525e-01 5.53150e-02 +H 2.31255e+00 -2.52497e+00 -3.12805e-01 1.00033e+00 1.26179e+00 -8.06968e-02 +H 1.75876e+00 -9.38978e-01 8.07252e-02 2.60679e-01 -5.59278e-01 -1.14401e+00 +H 1.01004e+00 5.64299e-01 6.47197e-01 2.28992e-01 1.36819e+00 7.80213e-01 +H -1.60288e-01 -1.66722e-01 3.81646e-02 -2.08413e+00 -5.65673e-01 -3.70897e-01 +H 3.42018e+00 -1.58879e+00 3.76469e-01 -2.68893e-01 -1.68511e-01 -4.20271e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.70804e+00 -1.63027e+00 -2.88606e-01 -1.73042e+00 -3.59784e+00 1.19412e+00 +O 7.53326e-01 -1.64090e-01 6.94143e-02 1.68920e+00 1.28293e+00 1.05386e+00 +H 2.73510e+00 -2.62841e+00 6.55493e-02 -1.48225e-01 2.92870e+00 -1.25581e+00 +H 1.57060e+00 -1.07165e+00 -1.41892e-02 1.01356e+00 1.20091e+00 -6.73867e-02 +H 8.54193e-01 7.17185e-01 5.92227e-01 -1.94380e-01 -2.37371e+00 -1.19791e+00 +H -1.53614e-01 -3.83508e-01 -7.13639e-02 -1.27290e+00 -1.02753e-01 -6.88871e-02 +H 3.46342e+00 -1.23776e+00 1.40891e-01 6.43072e-01 6.61752e-01 3.41949e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.76091e+00 -1.67976e+00 -2.48397e-01 -1.28087e+01 -8.19500e+00 9.06270e-01 +O 7.42237e-01 -1.90795e-01 6.13653e-02 -9.08468e-01 -8.89132e-01 -6.27773e-01 +H 2.81606e+00 -2.54199e+00 2.49912e-01 -6.22244e-01 3.61860e-01 -6.34156e-01 +H 1.98267e+00 -1.18800e+00 7.73528e-02 -1.18075e+00 2.35745e+00 1.45617e-01 +H 5.64300e-01 6.82459e-01 3.91617e-01 4.03953e-01 7.71157e-01 5.61864e-01 +H -1.12511e-01 -3.99094e-01 -3.69935e-01 7.47442e-01 -2.74270e-01 1.70953e-01 +H 3.53406e+00 -1.46426e+00 -2.62472e-01 1.43687e+01 5.86794e+00 -5.22783e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.72218e+00 -1.60117e+00 -1.97071e-01 1.09782e+00 -2.33194e+00 8.76421e-01 +O 6.83676e-01 -2.50999e-01 8.49301e-02 -1.43002e+00 8.57801e-01 -1.83464e-01 +H 2.55024e+00 -2.28815e+00 5.25872e-01 2.50625e-01 1.25286e+00 -1.15461e+00 +H 2.09925e+00 -8.20098e-01 -1.52847e-01 -7.90295e-01 4.41465e-01 -4.00649e-02 +H 5.63549e-01 6.50196e-01 4.14019e-01 7.02008e-01 1.76545e-01 3.79089e-01 +H -2.28375e-01 -3.32007e-01 -2.87632e-01 1.04345e+00 -8.06641e-01 -1.01023e-01 +H 3.67843e+00 -1.56358e+00 -4.41582e-01 -8.73569e-01 4.09817e-01 2.23626e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.77458e+00 -1.69074e+00 -2.21052e-01 1.51873e+00 -3.17457e+00 3.13423e+00 +O 7.35285e-01 -2.25756e-01 1.03252e-01 2.20916e-01 9.72087e-01 -2.12663e-01 +H 2.75386e+00 -1.92170e+00 7.62479e-01 -2.72933e-01 -3.75372e-02 -1.34378e+00 +H 2.10421e+00 -9.88535e-01 -2.73778e-01 -1.28953e+00 2.40552e+00 -6.69594e-01 +H 7.13283e-01 7.06880e-01 4.60859e-01 -4.72418e-02 -1.36995e+00 -6.06399e-01 +H 6.95304e-02 -2.60629e-01 -6.14554e-01 3.05546e-01 1.48743e-01 5.63907e-01 +H 3.73050e+00 -1.76356e+00 -4.24181e-01 -4.35514e-01 1.05571e+00 -8.65738e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.75511e+00 -1.64345e+00 -1.44969e-01 4.29917e-01 -1.16940e+00 2.46870e+00 +O 6.23903e-01 -1.96519e-01 2.05947e-02 -2.08139e+00 -1.42190e+00 -1.56340e+00 +H 3.16795e+00 -1.65067e+00 7.38034e-01 -1.30208e-01 -6.59243e-01 5.59282e-01 +H 2.01707e+00 -9.77977e-01 -1.47116e-03 -1.18989e+00 1.00796e+00 -1.60359e+00 +H 6.88890e-01 6.67392e-01 3.64008e-01 1.88550e-01 1.79735e+00 7.97338e-01 +H -3.07526e-01 -1.87940e-01 -4.25410e-01 2.59039e+00 -4.57370e-01 1.02251e+00 +H 3.54642e+00 -1.58058e+00 -6.74903e-01 1.92698e-01 9.02636e-01 -1.68090e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.82926e+00 -1.63288e+00 -1.80761e-01 4.63630e+00 -1.86615e+00 -2.88128e+00 +O 6.62661e-01 -2.60893e-01 7.86725e-02 -1.47158e+00 9.09539e-01 -1.83620e+00 +H 3.28507e+00 -2.07039e+00 5.45391e-01 -4.65486e-01 4.29956e-02 7.83577e-01 +H 2.02951e+00 -1.10424e+00 -9.03860e-02 -2.10712e+00 1.79570e+00 2.89163e-01 +H 4.67112e-01 5.23013e-01 6.12781e-01 5.05608e-01 -2.21714e-01 4.96966e-01 +H 4.45080e-02 -3.32130e-02 -6.96036e-01 1.39944e+00 -1.02551e+00 1.26137e+00 +H 3.52409e+00 -1.57156e+00 -9.65121e-01 -2.49708e+00 3.65141e-01 1.88644e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.85683e+00 -1.58034e+00 -8.71175e-02 8.68944e-01 -8.35850e-01 -4.83752e+00 +O 6.11209e-01 -2.85323e-01 -4.70663e-02 2.04452e+00 -4.49924e-01 2.28783e+00 +H 3.31676e+00 -1.69668e+00 6.66038e-01 2.75015e+00 -6.92561e-01 4.39773e+00 +H 1.97333e+00 -1.26644e+00 2.86351e-02 -2.90752e+00 1.78193e+00 -2.52712e-01 +H 1.85068e-01 3.10145e-01 5.68307e-01 6.81336e-02 1.57707e-01 5.43937e-01 +H 7.80312e-02 -2.32793e-01 -7.83297e-01 -1.83711e+00 -4.03406e-02 -2.83083e+00 +H 3.42573e+00 -1.36250e+00 -8.71581e-01 -9.87081e-01 7.90514e-02 6.91464e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.88323e+00 -1.55885e+00 -1.36338e-01 -2.08437e+00 2.97184e+00 -3.33159e+00 +O 5.48539e-01 -3.09318e-01 -1.67515e-02 1.48478e-01 2.36720e-01 9.24588e-01 +H 3.30185e+00 -1.59440e+00 6.82703e-01 1.08581e+00 -3.65394e-01 3.01173e+00 +H 1.89033e+00 -7.72045e-01 -8.60155e-02 1.92619e-01 -1.38927e+00 2.99048e-01 +H 1.77892e-02 -1.10066e-01 8.11404e-01 1.18484e+00 -5.63399e-01 -1.01274e+00 +H 2.16419e-01 3.46873e-01 -6.49971e-01 3.25761e-01 -1.67507e-01 -1.71058e-01 +H 3.56674e+00 -1.09570e+00 -7.01733e-01 -8.53113e-01 -7.23005e-01 2.79991e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.97740e+00 -1.63419e+00 -4.03252e-02 2.62357e+00 4.15475e+00 -1.43721e+00 +O 5.34220e-01 -2.84531e-01 -6.49909e-02 2.86824e+00 -2.27782e+00 4.48342e+00 +H 3.28951e+00 -1.12264e+00 7.77300e-01 -3.45980e-01 -1.18791e+00 -3.73616e-01 +H 2.10966e+00 -1.17886e+00 -1.99130e-01 -1.65030e+00 -2.27335e-01 1.50031e-01 +H -1.36745e-01 -4.81389e-01 6.13586e-01 7.57728e-01 -1.52910e-01 1.44325e-01 +H -1.10241e-03 1.79710e-02 -6.94624e-01 -2.93346e+00 2.11683e+00 -4.68248e+00 +H 3.54486e+00 -1.04079e+00 -7.57860e-01 -1.31986e+00 -2.42559e+00 1.71549e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.94227e+00 -1.47235e+00 -8.16365e-02 -1.41838e+00 -1.00542e+00 -7.96061e-02 +O 4.89394e-01 -3.37496e-01 2.87466e-02 3.06303e-01 3.17572e+00 -3.54077e+00 +H 3.51239e+00 -1.41412e+00 6.37142e-01 1.65029e+00 4.77035e-01 2.42737e+00 +H 2.10227e+00 -1.02166e+00 -1.20936e-01 -2.47775e+00 1.30259e+00 6.16975e-01 +H -3.11291e-01 -4.94038e-01 5.31534e-01 -3.06188e-01 3.73439e-02 3.42009e-02 +H 2.50890e-01 4.60486e-01 -7.20241e-01 7.06221e-01 -3.38324e+00 3.32667e+00 +H 3.32452e+00 -1.63553e+00 -8.98162e-01 1.53949e+00 -6.04081e-01 -2.78487e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.98513e+00 -1.53577e+00 -2.84370e-02 -2.07778e+00 3.24418e+00 2.70601e+00 +O 4.97892e-01 -3.39559e-01 -6.07394e-02 -8.31331e-01 -8.48669e-01 7.82155e-02 +H 3.67132e+00 -9.73305e-01 4.66690e-01 -4.84320e-01 -1.37469e+00 -1.49208e+00 +H 2.12143e+00 -9.18521e-01 -1.14209e-01 3.80528e-01 -1.13576e+00 3.41702e-01 +H -3.72257e-01 -8.08448e-01 3.15246e-02 1.40626e+00 1.51500e-01 1.05005e-02 +H 1.92925e-01 5.28666e-01 -3.25180e-01 3.09002e-01 5.18720e-01 -1.43589e-01 +H 3.11817e+00 -1.92978e+00 -8.71772e-01 1.29767e+00 -5.55330e-01 -1.50072e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.95950e+00 -1.49286e+00 -3.45555e-02 -1.41383e+00 4.07939e-01 -4.48656e-01 +O 5.19294e-01 -3.68651e-01 -6.83531e-03 -2.82293e-01 6.50336e-01 2.67256e-02 +H 3.66330e+00 -9.29978e-01 2.97947e-01 6.25617e-01 2.65580e-01 3.52249e-01 +H 1.99482e+00 -1.03088e+00 2.68309e-01 8.44652e-01 -5.55445e-01 -1.75229e+00 +H -1.30514e-01 -9.47427e-01 -5.06624e-01 7.15507e-01 1.62253e+00 9.95073e-01 +H 1.87783e-01 5.87005e-01 1.80933e-01 4.28141e-01 -2.76019e+00 -7.28518e-01 +H 3.15023e+00 -1.64239e+00 -1.01931e+00 -9.17723e-01 3.69264e-01 1.55539e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.97132e+00 -1.48951e+00 -6.98379e-02 4.85629e+00 -7.28603e+00 -2.63042e+00 +O 5.12594e-01 -3.57760e-01 -1.37813e-02 -1.03545e+00 -1.29040e+00 -3.38038e+00 +H 3.87145e+00 -1.14386e+00 -2.65484e-01 -6.78915e-01 6.85080e-01 3.25487e-01 +H 2.23878e+00 -9.45900e-01 -1.12731e-01 -4.16482e+00 2.96424e+00 -6.81811e-01 +H -2.66559e-01 -4.23858e-01 -7.38619e-01 2.53773e+00 6.11283e-01 3.03411e+00 +H 2.78271e-01 1.45856e-01 7.53756e-01 -9.04809e-01 5.37651e-01 3.61984e-01 +H 2.95201e+00 -2.41334e+00 -7.85490e-01 -6.10119e-01 3.77822e+00 2.97109e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.87485e+00 -1.48317e+00 -1.01923e-01 -2.33969e-02 -2.46667e+00 3.54424e-01 +O 5.65253e-01 -3.11430e-01 -1.36631e-04 1.64489e+00 -5.41138e-02 -1.94036e+00 +H 3.67685e+00 -1.16115e+00 -5.83826e-01 -6.92105e-01 -6.71108e-01 1.62187e-01 +H 2.01763e+00 -1.00101e+00 -2.77587e-01 -9.33317e-01 8.05444e-01 -1.04278e-01 +H -2.17749e-01 -1.42020e-01 -5.32557e-01 -1.01966e-01 -8.37076e-02 2.73370e-01 +H 3.54593e-01 -4.92872e-01 8.87133e-01 -1.04401e+00 -1.11456e-01 1.67731e+00 +H 2.67031e+00 -2.50581e+00 -6.85507e-02 1.14986e+00 2.58163e+00 -4.22696e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.86270e+00 -1.51900e+00 -1.36471e-01 -4.16471e-01 -1.98371e+00 -1.90915e+00 +O 6.11069e-01 -2.10446e-01 8.64596e-02 -3.89116e+00 -5.63831e-01 -4.60813e-01 +H 3.36424e+00 -1.33553e+00 -1.01403e+00 -1.01561e+00 -3.63533e-01 1.96264e+00 +H 1.79124e+00 -7.88725e-01 -9.79779e-02 -1.36009e-01 -1.25975e+00 -7.30013e-03 +H -3.40539e-02 2.34626e-01 -6.00477e-01 2.65782e+00 -7.06451e-01 1.01925e+00 +H -1.83848e-01 -7.31654e-01 5.35412e-01 2.92607e+00 8.19448e-01 -5.46767e-01 +H 2.79771e+00 -2.60905e+00 -9.98671e-02 -1.24608e-01 4.05779e+00 -5.78885e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.85039e+00 -1.50729e+00 -2.28863e-01 -6.68061e+00 -2.78369e+00 8.99199e+00 +O 6.29195e-01 -2.42206e-01 1.71717e-01 5.63473e-01 -1.02901e+00 6.92182e-01 +H 3.30527e+00 -1.24919e+00 -8.85837e-01 5.40652e+00 3.14598e+00 -7.99608e+00 +H 1.91611e+00 -9.64134e-01 8.90374e-02 2.22373e-01 -3.80162e-01 -7.94469e-01 +H 4.86339e-01 1.45031e-01 -6.79904e-01 -1.33727e-01 7.53891e-01 -1.00356e+00 +H -2.36465e-01 -6.47835e-01 3.73019e-01 5.47867e-01 -3.87203e-02 2.57604e-01 +H 2.84653e+00 -2.47043e+00 -8.11808e-02 7.40008e-02 3.31626e-01 -1.47704e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.87819e+00 -1.47315e+00 -2.63204e-01 -1.19342e+00 1.10462e+00 -4.18064e-01 +O 6.54719e-01 -2.96602e-01 2.52712e-01 -9.33557e-01 -4.92509e+00 2.11709e+00 +H 3.22009e+00 -1.62467e+00 -1.18968e+00 -2.74734e-01 -4.48993e-01 1.62980e+00 +H 1.86589e+00 -8.10649e-01 -2.07277e-01 3.64580e-01 -1.48493e+00 1.12424e+00 +H 4.35512e-01 2.22806e-01 -4.54142e-01 -1.24860e+00 2.90116e+00 -3.01503e+00 +H -2.00374e-01 -9.66548e-01 2.94651e-01 3.23702e+00 2.14499e+00 2.50699e-02 +H 2.96570e+00 -2.18381e+00 4.33058e-01 4.87356e-02 7.08315e-01 -1.46310e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.85094e+00 -1.46652e+00 -3.37313e-01 -2.75616e+00 2.20494e+00 -1.92160e-01 +O 6.79409e-01 -3.53953e-01 2.55822e-01 -3.11319e+00 -3.85590e+00 1.66962e+00 +H 3.07046e+00 -1.73629e+00 -1.20435e+00 -3.22429e-01 -5.69196e-02 -2.10969e+00 +H 1.73474e+00 -8.74378e-01 7.74578e-02 -6.97314e-01 -2.66364e-01 -7.03107e-01 +H 4.33212e-01 4.27488e-01 -1.62590e-01 2.97420e-01 2.84733e+00 -1.50758e+00 +H -3.45046e-01 -7.83983e-01 3.31019e-01 4.42976e+00 6.31810e-01 -2.59925e-02 +H 3.47149e+00 -1.91800e+00 1.47598e-01 2.16184e+00 -1.50476e+00 2.86896e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.72816e+00 -1.38673e+00 -3.54149e-01 2.57418e+00 -1.52650e+00 -6.94443e-01 +O 7.03530e-01 -3.77486e-01 2.45255e-01 -8.40170e-01 -1.82904e+00 2.09956e-01 +H 3.02560e+00 -1.83347e+00 -1.21900e+00 -1.01740e+00 9.74190e-01 1.75809e+00 +H 1.53709e+00 -9.39604e-01 1.43887e-01 1.57581e+00 -3.84583e-01 -8.72353e-01 +H 5.94328e-01 5.11268e-01 1.06873e-01 5.77756e-01 3.89044e+00 -9.94804e-01 +H -3.74031e-02 -6.51505e-01 7.27446e-01 -1.75704e+00 -1.42499e+00 1.38523e+00 +H 3.48404e+00 -1.56754e+00 2.72056e-01 -1.11320e+00 3.00417e-01 -7.91847e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.73858e+00 -1.40062e+00 -3.79776e-01 1.91350e+00 -2.30919e+00 -2.30861e+00 +O 7.31988e-01 -4.37141e-01 2.11826e-01 -2.41665e+00 -1.97815e-01 3.31877e+00 +H 3.13162e+00 -2.03652e+00 -1.09722e+00 -1.18756e+00 1.75865e+00 1.99006e+00 +H 1.55685e+00 -9.85985e-01 -1.00980e-01 9.17994e-01 -1.97643e-02 -5.13087e-01 +H 9.25494e-01 5.20730e-01 3.15070e-01 -1.35120e-01 -4.78849e-01 -3.70530e-02 +H 4.48956e-01 -8.27715e-01 1.14499e+00 5.23188e-01 1.29389e+00 -2.50802e+00 +H 3.46499e+00 -1.04773e+00 1.36275e-01 3.84667e-01 -4.67645e-02 5.78872e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.78434e+00 -1.38488e+00 -3.62153e-01 -9.51875e-01 1.37337e+00 3.46748e-01 +O 6.58634e-01 -4.38946e-01 2.24340e-01 -3.52708e-01 -3.47775e+00 -6.33229e-01 +H 2.96787e+00 -2.13286e+00 -9.00693e-01 9.79806e-01 -1.09862e+00 -9.39253e-01 +H 1.86530e+00 -9.24823e-01 -5.88761e-01 5.98962e-01 -1.69384e-01 1.47529e+00 +H 5.79980e-01 3.88208e-01 5.58032e-01 -1.58950e-01 5.00292e+00 6.42953e-01 +H 3.42087e-01 -8.62716e-01 1.03447e+00 8.73909e-02 -1.17442e+00 -4.09494e-01 +H 3.51494e+00 -7.95771e-01 -7.74717e-02 -2.02627e-01 -4.56108e-01 -4.82960e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.81286e+00 -1.38071e+00 -4.24619e-01 -2.95326e+00 3.68983e-01 3.14078e+00 +O 6.77344e-01 -4.30224e-01 3.32790e-01 9.30417e-01 1.79138e+00 -1.84791e+00 +H 2.61748e+00 -1.94005e+00 -1.10283e+00 -9.40336e-01 -2.89814e+00 -3.25383e+00 +H 1.86825e+00 -9.61697e-01 -4.26316e-02 4.82934e-01 9.46460e-01 -7.40471e-02 +H 4.50143e-02 2.51366e-01 3.54312e-02 1.10979e+00 3.42552e-01 -8.15136e-01 +H 9.74114e-02 -8.40389e-01 8.97727e-01 -1.59611e+00 -2.54631e+00 2.74410e+00 +H 3.65893e+00 -1.06395e+00 -5.52881e-01 2.96652e+00 1.99517e+00 1.06116e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.85976e+00 -1.37903e+00 -4.97451e-01 -5.95519e+00 -4.44452e+00 3.45619e+00 +O 5.77912e-01 -3.49832e-01 4.47384e-01 3.67404e-01 -2.10863e+00 5.71502e-01 +H 2.30637e+00 -2.07503e+00 -9.40629e-01 8.48725e-01 -3.36590e-02 2.56578e-01 +H 2.09033e+00 -9.78315e-01 7.35803e-02 1.04982e-01 2.01671e+00 -1.59410e-01 +H 1.89759e-01 -1.69165e-02 -3.74913e-01 -4.25879e-01 -1.14506e-01 3.03309e-01 +H -1.83190e-02 -1.06725e+00 8.49215e-01 8.88521e-01 1.73646e+00 -1.00989e+00 +H 3.47452e+00 -1.16994e+00 -1.09764e+00 4.17143e+00 2.94796e+00 -3.41831e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.91317e+00 -1.42063e+00 -5.37958e-01 -2.76758e+00 7.88892e-01 1.18988e+00 +O 5.94864e-01 -4.02832e-01 4.71211e-01 -6.95172e-01 -1.23871e-01 -6.89647e-01 +H 2.46374e+00 -2.10516e+00 -1.04937e+00 8.74152e-01 -8.45630e-01 -1.00777e+00 +H 1.95349e+00 -1.01011e+00 -1.87328e-01 1.41740e+00 5.26589e-01 5.53669e-01 +H 2.52055e-02 1.35160e-02 -2.18788e-01 5.24854e-01 -2.83620e-01 7.22287e-01 +H -4.92384e-02 -6.84707e-01 1.16800e+00 9.99937e-01 1.15603e-01 -6.83234e-01 +H 3.44155e+00 -7.98196e-01 -1.07980e+00 -3.53609e-01 -1.77944e-01 -8.52878e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.86326e+00 -1.38658e+00 -5.15213e-01 2.44771e+00 -6.73981e+00 -1.12057e+00 +O 5.73225e-01 -5.08108e-01 4.11372e-01 2.14427e+00 -3.88748e+00 -1.92787e+00 +H 3.12371e+00 -2.23731e+00 -1.09978e+00 -9.72204e-01 2.62725e+00 1.65597e+00 +H 1.98125e+00 -1.27122e+00 -2.45955e-01 -3.75767e+00 6.77419e-01 6.70880e-01 +H 1.60643e-01 2.85107e-01 4.61965e-01 -2.09832e+00 3.96128e+00 -5.64281e-02 +H 8.64323e-01 -6.84080e-01 1.27311e+00 2.22441e-01 -3.74139e-01 2.22622e+00 +H 3.25220e+00 -6.12766e-01 -7.62107e-01 2.01378e+00 3.73546e+00 -1.44817e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.79201e+00 -1.33712e+00 -5.42181e-01 3.15582e-01 3.02077e+00 6.08254e-01 +O 6.81233e-01 -5.93109e-01 4.83156e-01 -6.47416e-01 2.44503e+00 -3.48237e+00 +H 3.17805e+00 -2.04035e+00 -1.02815e+00 4.72488e-01 -1.37685e+00 -1.07296e+00 +H 1.72668e+00 -1.22425e+00 -4.57118e-01 9.80455e-01 6.86248e-01 8.41911e-01 +H 4.72141e-01 4.02276e-01 3.29744e-01 4.11403e-01 -2.61576e+00 7.13816e-01 +H 8.18750e-01 -7.52197e-01 1.38567e+00 2.04140e-01 -9.29364e-02 2.22656e+00 +H 3.36768e+00 -4.77333e-01 -6.24351e-01 -1.73667e+00 -2.06643e+00 1.64884e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.82955e+00 -1.25656e+00 -6.04095e-01 2.99337e-01 2.78976e+00 2.61931e+00 +O 6.23603e-01 -5.94239e-01 5.49195e-01 -8.12106e-01 3.16142e+00 -4.39340e+00 +H 2.74850e+00 -1.86882e+00 -1.27027e+00 -3.63821e-01 -2.43138e+00 -2.47351e+00 +H 1.55928e+00 -8.32922e-01 3.28003e-01 1.15271e+00 -1.37810e-01 -8.83091e-01 +H 2.09908e-01 2.66040e-01 1.14731e-01 1.34075e+00 -2.39397e+00 1.31612e+00 +H 3.00138e-01 -8.14223e-01 1.36689e+00 -1.35576e+00 -7.69717e-01 3.55974e+00 +H 3.54662e+00 -6.63027e-01 -8.83092e-01 -2.61113e-01 -2.18317e-01 2.54779e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.79141e+00 -1.24964e+00 -6.33829e-01 -2.12162e+00 -1.32797e+00 -2.93348e-01 +O 6.92066e-01 -5.85129e-01 5.62583e-01 -2.33082e-01 2.07225e+00 -2.62240e+00 +H 2.38025e+00 -1.83596e+00 -1.34414e+00 1.27156e+00 1.34623e+00 1.28773e+00 +H 1.65965e+00 -5.85529e-01 4.73044e-01 1.63055e+00 -9.35506e-01 -5.28731e-01 +H 3.19011e-01 2.81396e-01 3.36065e-01 -2.44492e-01 1.39434e-01 5.29765e-02 +H 2.56606e-01 -9.96338e-01 1.25435e+00 -1.22566e+00 -1.53711e+00 2.81221e+00 +H 3.56340e+00 -8.20458e-01 -9.62707e-01 9.22810e-01 2.42615e-01 -7.08509e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.80078e+00 -1.25069e+00 -6.34746e-01 -2.76518e+00 1.96822e+00 4.48847e+00 +O 6.85531e-01 -6.17930e-01 5.27867e-01 8.43724e-01 1.28432e+00 -7.78571e-01 +H 2.54762e+00 -1.82381e+00 -1.26895e+00 -1.42560e+00 -3.23098e+00 -3.44318e+00 +H 1.72555e+00 -6.60388e-01 -3.78182e-02 -4.32497e-01 -1.24594e+00 9.98116e-01 +H 3.43126e-01 3.04583e-01 3.32174e-01 -6.25808e-03 -1.36074e+00 9.50870e-01 +H 5.82449e-01 -9.18141e-01 1.48302e+00 3.88201e-01 8.17670e-01 -1.42970e+00 +H 3.60274e+00 -9.05220e-01 -8.68237e-01 3.39759e+00 1.76742e+00 -7.86004e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.79154e+00 -1.19445e+00 -5.81833e-01 1.37023e+00 3.53414e+00 2.48090e-01 +O 7.07867e-01 -6.73364e-01 4.42362e-01 -7.00902e-01 1.65171e+00 3.02843e-01 +H 2.95053e+00 -1.84544e+00 -1.25411e+00 1.88486e-01 -4.43987e-01 -7.83157e-01 +H 1.61482e+00 -8.51378e-01 -1.15640e-01 3.38739e-01 -5.48012e-01 -1.61169e-01 +H 5.02252e-01 3.09147e-01 5.02823e-01 1.36217e-01 -1.53675e+00 1.00621e-01 +H 8.11512e-01 -1.04965e+00 1.33442e+00 -1.64938e-01 1.85991e-01 -1.44887e-02 +H 3.31834e+00 -3.16995e-01 -7.95298e-01 -1.16776e+00 -2.84319e+00 3.07269e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.68620e+00 -1.12965e+00 -5.43736e-01 2.78161e+00 -5.31539e-01 -2.18015e+00 +O 7.10744e-01 -6.76691e-01 4.73348e-01 4.68189e-01 -8.15180e+00 1.54054e+00 +H 2.85567e+00 -1.87005e+00 -1.21315e+00 -1.72400e-01 1.63538e+00 1.24654e+00 +H 1.59399e+00 -1.00942e+00 -7.74630e-03 9.91889e-01 5.88300e-01 -5.77817e-01 +H 4.37047e-01 1.34030e-01 4.55769e-01 -2.60865e+00 7.81516e+00 -1.12596e-01 +H 4.27846e-01 -1.18979e+00 1.25016e+00 -7.29568e-02 4.12475e-01 -1.75669e-01 +H 3.32795e+00 -3.57052e-01 -7.09496e-01 -1.38780e+00 -1.76786e+00 2.59019e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.73732e+00 -1.18578e+00 -5.96507e-01 2.12384e+00 1.47563e+00 1.83438e+00 +O 7.46950e-01 -6.31463e-01 4.71268e-01 -2.50848e+00 -7.46715e-01 2.74142e+00 +H 2.52815e+00 -1.68680e+00 -1.33213e+00 -9.69873e-01 -1.83806e+00 -2.54073e+00 +H 1.80692e+00 -8.26035e-01 5.23359e-02 7.49804e-02 6.58502e-01 -3.81932e-01 +H 1.87592e-01 1.94451e-01 6.04058e-01 1.36946e+00 -1.10203e+00 -4.52170e-01 +H 4.64440e-01 -1.27832e+00 1.22312e+00 7.47948e-01 1.52603e+00 -1.80954e+00 +H 3.62707e+00 -8.03637e-01 -7.73934e-01 -8.37907e-01 2.66349e-02 6.08466e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.74593e+00 -1.26582e+00 -6.12044e-01 -5.61777e+00 -6.04106e-01 -5.72544e-01 +O 7.43898e-01 -6.38557e-01 5.05702e-01 -5.54007e+00 1.26492e+00 4.84695e-01 +H 2.55022e+00 -1.22891e+00 -1.55401e+00 1.54574e-01 -8.85084e-02 -8.47246e-02 +H 1.62060e+00 -6.08550e-01 2.67886e-01 5.45203e+00 5.24603e-01 -2.11546e+00 +H 3.03097e-01 1.09990e-01 9.23795e-01 1.79843e-01 8.20846e-01 -7.12947e-02 +H 6.54852e-01 -1.35223e+00 1.08393e+00 -5.24877e-01 -2.68939e+00 1.74422e+00 +H 3.60859e+00 -1.13499e+00 -5.03699e-01 5.89636e+00 7.71428e-01 6.15162e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.68300e+00 -1.33094e+00 -6.45136e-01 5.79314e-01 2.45973e-01 2.46836e-01 +O 7.31235e-01 -5.09209e-01 4.85672e-01 9.09205e-02 -3.10920e+00 -2.81119e-01 +H 2.88980e+00 -1.07679e+00 -1.56782e+00 1.06763e-03 -1.15434e-01 5.84857e-01 +H 1.75755e+00 -6.81773e-01 4.06826e-02 -5.58953e-01 -6.28166e-01 -3.48555e-01 +H 7.23394e-01 1.67304e-01 1.12990e+00 -1.62624e-01 1.60948e+00 1.43074e+00 +H 4.38535e-01 -1.37507e+00 9.51483e-01 5.15329e-01 1.81738e+00 -1.04045e+00 +H 3.51569e+00 -1.53934e+00 -1.67880e-01 -4.65227e-01 1.80062e-01 -5.92279e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.70793e+00 -1.36621e+00 -6.07669e-01 -7.16112e-01 -5.14813e-01 1.33010e+00 +O 7.59361e-01 -5.05260e-01 4.80272e-01 1.75354e+00 1.07480e+00 -1.44079e+00 +H 2.99766e+00 -1.04331e+00 -1.45026e+00 6.40579e-01 2.17175e-01 -7.15195e-01 +H 1.57764e+00 -1.02525e+00 -1.19254e-01 3.40669e-03 -3.99132e-01 1.86270e-01 +H 1.32236e+00 1.28968e-01 9.48753e-01 -6.42801e-01 3.14397e-01 4.98780e-01 +H 1.22118e-01 -9.07652e-01 1.04367e+00 -8.59040e-01 -8.84220e-01 8.95963e-01 +H 3.42502e+00 -1.61752e+00 6.74022e-03 -1.79455e-01 1.91744e-01 -7.55106e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.73440e+00 -1.37891e+00 -6.04771e-01 9.27681e-01 -1.44581e+00 -1.44721e+00 +O 7.18111e-01 -4.52233e-01 4.52280e-01 -1.95555e+00 5.74621e+00 4.25741e+00 +H 2.71342e+00 -1.64745e+00 -1.62824e+00 7.66899e-01 4.43414e-01 3.56393e+00 +H 1.32595e+00 -9.73669e-01 -8.65514e-04 3.33993e+00 -3.03103e+00 -2.17101e+00 +H 1.30649e+00 3.81774e-01 9.43066e-01 -2.81706e+00 -3.40319e+00 -1.55168e+00 +H -6.00009e-02 -8.78947e-01 9.27712e-01 1.45906e+00 8.04988e-01 -3.87308e-01 +H 3.45405e+00 -1.85314e+00 -3.91651e-02 -1.72097e+00 8.85452e-01 -2.26423e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.69717e+00 -1.51884e+00 -5.40672e-01 -1.52894e+00 1.35029e+00 -2.44689e+00 +O 7.55471e-01 -3.23243e-01 4.49490e-01 -8.58455e-02 3.52478e+00 2.12130e+00 +H 2.76638e+00 -1.62426e+00 -1.55482e+00 2.47723e-01 -1.42274e-01 2.60540e+00 +H 1.60854e+00 -8.19866e-01 -1.42268e-02 9.42284e-02 -7.30423e-01 3.39337e-01 +H 9.62344e-01 5.84743e-01 9.95623e-01 -5.15432e-01 -3.18567e+00 -1.98787e+00 +H -4.94706e-02 -7.31619e-01 8.60944e-01 1.10433e+00 -1.03794e-01 -6.16162e-01 +H 3.26793e+00 -2.06872e+00 -2.18783e-02 6.83948e-01 -7.12840e-01 -1.51258e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.64409e+00 -1.67195e+00 -5.31412e-01 1.26602e+00 -1.75978e+00 1.29685e+00 +O 8.39382e-01 -1.36899e-01 3.49572e-01 -3.10429e+00 -2.17348e+00 1.62457e+00 +H 2.89026e+00 -1.48243e+00 -1.44360e+00 4.59741e-01 -6.05353e-01 -7.32153e-02 +H 1.71368e+00 -2.60989e-01 -7.00801e-02 7.70675e-01 -1.97216e+00 3.64477e-01 +H 5.81943e-01 7.32247e-01 4.96212e-01 -5.16950e-01 3.12636e+00 2.22495e-01 +H 1.77189e-01 -7.22169e-01 9.27990e-01 2.83008e+00 6.26328e-01 -1.93758e+00 +H 3.22334e+00 -2.46923e+00 -1.58445e-01 -1.70527e+00 2.75808e+00 -1.49764e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.62123e+00 -1.69296e+00 -3.80622e-01 -1.09848e+00 4.51456e+00 -2.16797e+00 +O 8.66099e-01 -1.20051e-01 2.90851e-01 3.49435e+00 2.17351e+00 -2.44318e+00 +H 3.04237e+00 -1.66317e+00 -1.23182e+00 3.27154e-01 3.47094e-01 -9.11287e-01 +H 1.71197e+00 -6.59038e-01 -1.95200e-01 -1.15840e+00 -3.66284e-01 1.52008e+00 +H 9.95393e-01 8.66930e-01 4.29009e-01 -8.90077e-01 -1.77532e+00 3.08701e-01 +H 2.25688e-01 -6.63832e-01 6.92878e-01 -1.59135e+00 -5.09103e-01 1.22869e+00 +H 2.87446e+00 -2.49156e+00 -7.85414e-02 9.16693e-01 -4.38449e+00 2.46494e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.57763e+00 -1.74231e+00 -3.18026e-01 -2.64462e-01 3.41914e-01 -5.71883e-01 +O 8.69367e-01 -8.39828e-02 1.87767e-01 1.55182e+00 -1.21154e+00 -3.97514e+00 +H 3.20684e+00 -1.56023e+00 -1.05517e+00 -4.02322e-01 -8.04124e-01 9.49781e-01 +H 1.52685e+00 -9.81736e-01 -2.52471e-01 5.91736e-01 8.64976e-01 1.01070e+00 +H 1.35130e+00 7.35726e-01 2.93490e-01 -1.41718e-02 3.88558e-01 7.37106e-01 +H 3.79134e-01 -4.40726e-01 8.75533e-01 -1.59843e+00 -1.97678e-01 2.71889e+00 +H 2.76563e+00 -2.51977e+00 2.52727e-01 1.35837e-01 6.17887e-01 -8.69453e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.50323e+00 -1.79007e+00 -2.72409e-01 -5.73500e-01 -6.51330e-01 2.50097e+00 +O 8.57783e-01 -2.58143e-02 1.22623e-01 3.19155e+00 9.43872e-01 -1.99099e-01 +H 3.03565e+00 -1.85791e+00 -1.02443e+00 9.98293e-01 4.10878e-01 -2.53541e+00 +H 1.69278e+00 -8.88821e-01 -7.49349e-03 -5.64695e-01 1.54763e-01 -7.87531e-02 +H 1.27307e+00 7.77647e-01 5.60332e-01 -1.07735e+00 -1.18090e+00 -5.50947e-01 +H -1.41063e-04 -2.25641e-01 4.58780e-01 -1.15886e+00 -2.62628e-01 6.82846e-01 +H 2.99332e+00 -2.35701e+00 3.62438e-01 -8.15397e-01 5.85271e-01 1.80369e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.51606e+00 -1.91432e+00 -2.99746e-01 -2.67278e+00 3.19159e+00 7.03702e+00 +O 9.42454e-01 4.16182e-02 1.51148e-01 4.40960e+00 6.56139e-01 -7.26662e-01 +H 2.84540e+00 -2.28305e+00 -9.95437e-01 2.65605e+00 -3.05398e+00 -7.70642e+00 +H 1.65390e+00 -7.02583e-01 4.82281e-03 -3.35978e-01 -1.97663e-01 -2.02904e-01 +H 1.36187e+00 9.36480e-01 2.98504e-01 -1.57519e+00 -9.69085e-01 8.47890e-02 +H 7.39510e-02 -2.63157e-01 2.74392e-01 -2.28890e+00 1.31047e-01 6.14453e-01 +H 3.04123e+00 -2.37598e+00 3.59398e-01 -1.92812e-01 2.41914e-01 8.99722e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.41540e+00 -1.94425e+00 -2.14677e-01 6.30846e-01 -1.02075e+00 -7.78955e-01 +O 1.06828e+00 1.02994e-01 8.14437e-02 -1.05306e+00 1.49781e+00 1.16158e+00 +H 2.57702e+00 -2.40275e+00 -1.09340e+00 -1.06412e-01 6.08706e-01 1.65848e+00 +H 1.74378e+00 -8.12945e-01 -2.49182e-01 -4.97502e-01 1.48689e-01 1.52252e+00 +H 1.55639e+00 9.96237e-01 4.17276e-01 -2.02267e+00 -3.09841e+00 -9.63679e-01 +H 4.47357e-02 -4.40079e-02 4.17230e-01 3.98140e+00 7.32208e-01 -1.06309e+00 +H 2.86729e+00 -2.44791e+00 5.38218e-01 -9.32658e-01 1.13169e+00 -1.53685e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.34286e+00 -2.02740e+00 -2.12811e-01 2.75147e-01 4.59747e+00 4.06771e+00 +O 1.14378e+00 2.40781e-01 4.11245e-02 2.99730e+00 -2.10158e-02 8.14005e-01 +H 2.21674e+00 -2.64329e+00 -8.53152e-01 -4.98475e-01 -3.14744e+00 -2.90842e+00 +H 1.68928e+00 -8.73394e-01 -9.88497e-02 3.35943e-02 5.88183e-01 -5.09139e-02 +H 1.81620e+00 9.44865e-01 4.53165e-01 -2.03779e+00 -2.10128e+00 -1.21144e+00 +H 4.35989e-01 1.01103e-01 6.83250e-01 -3.17096e-01 2.66581e-01 2.46745e-01 +H 2.86674e+00 -2.31025e+00 5.67229e-01 -4.52666e-01 -1.82514e-01 -9.57725e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.23957e+00 -2.03038e+00 -1.77391e-01 3.23950e+00 1.81638e+00 3.74235e+00 +O 1.18952e+00 2.64234e-01 1.33855e-02 9.37632e-01 -1.72403e+00 -4.13148e-01 +H 1.80276e+00 -2.70863e+00 -6.28341e-01 -1.13053e+00 -1.88631e+00 -1.06750e+00 +H 1.67145e+00 -8.11631e-01 6.29361e-03 -1.78249e-01 1.30892e-01 -1.18462e-01 +H 1.68553e+00 1.03529e+00 -2.48137e-01 5.74142e-01 4.09517e-01 -2.42709e-01 +H 3.92131e-01 5.21845e-01 4.58304e-01 -8.08925e-01 -9.90643e-02 5.85940e-01 +H 2.94478e+00 -2.43787e+00 5.19500e-01 -2.63361e+00 1.35256e+00 -2.48655e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.22291e+00 -2.07650e+00 -6.13692e-02 -1.51425e+00 3.61691e-01 1.47545e+00 +O 1.24060e+00 2.62304e-01 -5.21147e-02 -7.06361e-01 1.79144e+00 2.76037e+00 +H 1.46037e+00 -2.61166e+00 -4.39644e-01 1.20630e+00 4.50646e-01 6.06478e-01 +H 1.75993e+00 -9.45347e-01 7.31152e-02 2.61969e-01 -1.82876e-01 -2.67532e-01 +H 1.77476e+00 8.51633e-01 -6.60365e-01 -8.54249e-01 -5.26092e-01 1.17562e+00 +H 8.18022e-01 8.57851e-01 8.28690e-01 2.08674e+00 -2.45939e+00 -3.92334e+00 +H 2.45911e+00 -2.46188e+00 8.51090e-01 -4.80139e-01 5.64582e-01 -1.82702e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.14015e+00 -2.08335e+00 -4.36057e-03 6.78673e-01 -2.22606e-01 2.27848e+00 +O 1.34757e+00 2.56439e-01 -1.65977e-01 -1.26150e+00 -3.23174e+00 1.92228e+00 +H 1.48442e+00 -2.70842e+00 -3.56928e-01 -2.38533e-01 4.13894e-01 -2.44334e-01 +H 1.84716e+00 -9.44088e-01 1.35262e-01 -5.04035e-01 -4.56735e-01 -1.46057e+00 +H 1.94613e+00 8.22732e-01 -5.72217e-01 1.95731e+00 1.93151e+00 -1.31110e+00 +H 1.12440e+00 6.07630e-01 6.98715e-01 -3.20845e-01 7.25464e-01 2.38780e-01 +H 2.46412e+00 -2.52131e+00 8.48269e-01 -3.11145e-01 8.40167e-01 -1.42348e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.02081e+00 -2.03916e+00 1.09448e-01 -2.57873e-01 -3.78818e+00 -4.35017e-01 +O 1.42681e+00 1.99308e-01 -2.29317e-01 -2.24015e+00 -2.59728e+00 3.39787e+00 +H 1.64581e+00 -2.91221e+00 -2.40881e-01 3.48001e-01 1.95603e+00 7.89848e-02 +H 1.64145e+00 -9.83309e-01 -1.58071e-01 -9.07946e-02 8.34921e-01 8.11075e-01 +H 1.80437e+00 5.14572e-01 -9.87109e-01 1.73991e+00 2.51423e+00 -2.70355e+00 +H 1.40105e+00 6.88311e-01 6.20715e-01 4.07447e-01 2.38356e-01 -1.24963e+00 +H 2.39127e+00 -2.33322e+00 9.58928e-01 9.35541e-02 8.42066e-01 1.00374e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.97501e+00 -2.10928e+00 1.51522e-01 1.51683e+00 1.06731e+00 3.54156e-01 +O 1.49190e+00 3.24405e-01 -2.84278e-01 -5.28721e-01 -1.71147e+00 3.87966e-01 +H 1.35964e+00 -2.84502e+00 5.73153e-02 2.44992e-01 -2.40858e-01 1.92197e-01 +H 1.64969e+00 -9.03647e-01 -2.75131e-01 2.46193e-01 4.46441e-01 1.93293e+00 +H 1.99819e+00 6.21788e-01 -1.03029e+00 4.18672e-01 1.15527e+00 -4.56786e-01 +H 1.36794e+00 9.77814e-01 4.56866e-01 4.23986e-01 -1.04214e+00 -1.00629e+00 +H 2.82292e+00 -2.31733e+00 6.94916e-01 -2.32202e+00 3.25488e-01 -1.40418e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.94412e+00 -2.08023e+00 1.87839e-01 -3.13779e+00 1.17603e+00 -6.39798e-01 +O 1.48632e+00 2.70429e-01 -3.64766e-01 -2.41643e+00 -1.61223e+00 4.19528e+00 +H 1.06570e+00 -2.42760e+00 5.06769e-01 1.72952e+00 -2.28357e-01 -1.70450e-01 +H 1.66092e+00 -7.64318e-01 -9.64804e-02 9.82681e-01 -1.72666e-01 -3.84190e-02 +H 1.85411e+00 6.27444e-01 -1.09485e+00 2.17105e+00 1.59834e+00 -4.32716e+00 +H 1.50249e+00 9.26356e-01 3.47314e-01 -5.21185e-02 -1.24952e-01 2.43577e-01 +H 2.69715e+00 -2.51411e+00 5.50728e-01 7.23219e-01 -6.36143e-01 7.36996e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.82364e+00 -2.12526e+00 1.82525e-01 7.50558e-01 1.65350e+00 -1.54334e+00 +O 1.58106e+00 2.37457e-01 -3.60976e-01 -2.00738e+00 1.00824e-01 3.53348e+00 +H 1.14756e+00 -2.51113e+00 6.82829e-01 -1.66198e+00 -1.28172e+00 1.34982e+00 +H 1.59918e+00 -9.89017e-01 -7.32862e-02 1.25745e+00 -2.35712e-01 -2.64078e-01 +H 1.91320e+00 7.88746e-01 -1.03410e+00 8.61925e-01 6.99753e-01 -1.72422e+00 +H 1.19662e+00 8.49255e-01 3.49365e-01 7.37084e-01 -1.24796e+00 -1.38197e+00 +H 2.68846e+00 -2.47947e+00 4.31662e-01 6.23269e-02 3.11382e-01 3.01790e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.77092e+00 -2.17606e+00 2.48304e-01 -1.82855e+00 6.88665e-01 4.16676e+00 +O 1.68708e+00 3.13025e-01 -3.42259e-01 -2.19934e+00 7.28455e-01 1.64187e-01 +H 1.61026e+00 -2.39732e+00 1.32623e+00 1.78885e-01 1.00973e+00 -4.12194e+00 +H 1.53275e+00 -9.87070e-01 -5.59962e-02 1.04586e+00 -3.29620e-01 1.81401e-01 +H 1.78256e+00 5.74750e-01 -1.28748e+00 1.54223e-01 -5.32804e-01 5.59086e-01 +H 9.34268e-01 9.39279e-01 -3.21288e-02 1.67470e+00 -1.56077e+00 -3.81205e-01 +H 2.69747e+00 -2.40145e+00 1.83929e-01 9.74246e-01 -3.55153e-03 -5.68299e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.78626e+00 -2.06823e+00 2.43583e-01 -1.21715e-01 7.04870e-01 -1.14593e+00 +O 1.75587e+00 3.13238e-01 -3.71824e-01 7.40482e+00 -3.66352e+00 -6.04616e+00 +H 1.66820e+00 -2.21884e+00 1.17616e+00 -3.67572e-01 1.81575e-01 9.87788e-01 +H 1.82802e+00 -9.55231e-01 -1.50336e-01 -8.32827e-02 3.07711e-01 9.31530e-01 +H 1.45480e+00 3.37236e-01 -1.31496e+00 8.30690e-01 2.76121e-01 4.71230e-01 +H 1.03281e+00 5.07319e-01 1.17855e-02 -8.50126e+00 2.85194e+00 5.25472e+00 +H 2.59723e+00 -2.51105e+00 2.18680e-02 8.38450e-01 -6.58735e-01 -4.53200e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.79000e+00 -2.03395e+00 2.84822e-01 -9.18832e-01 6.46214e-01 -8.84656e-01 +O 1.67029e+00 2.30537e-01 -4.57245e-01 3.79628e-01 -5.04567e-01 2.15489e+00 +H 1.74262e+00 -2.19181e+00 1.18857e+00 -6.32492e-01 -2.80010e-01 3.29577e+00 +H 1.89963e+00 -9.71233e-01 6.83512e-02 -1.11089e-01 4.85228e-01 -1.46486e+00 +H 1.61433e+00 3.44691e-01 -1.41762e+00 -7.01764e-01 6.73934e-01 5.07556e-01 +H 1.12124e+00 7.34176e-01 2.06245e-01 4.66918e-01 -9.79390e-03 -2.11864e+00 +H 2.36530e+00 -2.71353e+00 -4.54233e-04 1.51764e+00 -1.01102e+00 -1.49010e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.78805e+00 -1.99569e+00 3.66122e-01 1.77951e-01 -3.49914e+00 4.55826e+00 +O 1.63805e+00 1.69789e-01 -4.86799e-01 5.04862e-01 1.42900e+00 -2.76159e+00 +H 1.74882e+00 -2.47398e+00 1.36909e+00 -1.84434e-01 2.34089e+00 -3.82440e+00 +H 1.66519e+00 -7.45063e-01 -2.20044e-02 5.73016e-01 -1.54446e+00 -4.39312e-01 +H 1.84610e+00 4.09863e-01 -1.48539e+00 -8.02371e-01 -5.09893e-01 3.20454e+00 +H 1.33040e+00 7.98979e-01 1.58924e-01 -2.02319e-01 1.42271e+00 -3.57357e-01 +H 2.44957e+00 -2.58343e+00 -3.54674e-02 -6.66353e-02 3.60859e-01 -3.80071e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.73834e+00 -1.97357e+00 4.11274e-01 6.02138e-01 -1.59132e+00 1.68395e+00 +O 1.67421e+00 1.42935e-01 -5.37605e-01 1.55972e+00 4.51472e+00 -3.74845e+00 +H 1.52869e+00 -2.22372e+00 1.36557e+00 5.70953e-01 2.35548e-01 -1.83893e+00 +H 1.63867e+00 -6.44911e-01 -6.46363e-02 4.66815e-02 -5.28653e+00 2.17766e+00 +H 1.75438e+00 1.94360e-01 -1.50486e+00 -6.16486e-02 -4.44759e-01 1.38136e-01 +H 1.13653e+00 8.11722e-01 -1.98696e-01 -1.57327e+00 2.13236e+00 8.98174e-01 +H 2.56102e+00 -2.45844e+00 1.33713e-01 -1.14453e+00 4.40213e-01 6.89695e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.77497e+00 -1.94495e+00 4.67235e-01 -5.07397e-01 -2.70462e+00 3.71892e+00 +O 1.74254e+00 1.40857e-01 -5.87752e-01 -1.48855e+00 2.21346e+00 -4.66758e-01 +H 1.34622e+00 -2.10289e+00 1.37579e+00 3.70532e-02 7.95719e-01 -1.67115e+00 +H 1.71745e+00 -7.21498e-01 1.61248e-01 5.37425e-01 1.16905e-01 -1.35503e+00 +H 1.61922e+00 -1.64598e-01 -1.52535e+00 1.17055e-01 1.83513e-01 1.05491e+00 +H 1.18393e+00 1.00384e+00 -4.75096e-01 1.38745e+00 -2.22978e+00 -5.11920e-02 +H 2.41534e+00 -2.71243e+00 6.00302e-01 -8.29829e-02 1.62482e+00 -1.22982e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.69679e+00 -1.99253e+00 5.39059e-01 1.77841e+00 -6.18787e-01 -4.77412e-01 +O 1.81834e+00 2.04224e-01 -6.94358e-01 -7.26844e-01 6.06965e-01 -1.06572e+00 +H 1.16179e+00 -2.33729e+00 1.24170e+00 -8.16794e-01 -5.72165e-02 6.10347e-01 +H 1.75332e+00 -6.64575e-01 -1.95896e-01 1.78386e-01 -1.12625e+00 7.16867e-01 +H 1.81692e+00 -8.32345e-03 -1.69230e+00 -4.82127e-01 8.81144e-01 1.77267e+00 +H 1.06785e+00 7.71376e-01 -3.32748e-01 9.71603e-01 -5.13843e-01 -1.26542e+00 +H 2.51771e+00 -2.54535e+00 6.12350e-01 -9.02454e-01 8.27903e-01 -2.91304e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.57334e+00 -1.97898e+00 5.60607e-01 -3.74327e+00 -2.71238e-01 -8.09613e-01 +O 1.87339e+00 1.55018e-01 -7.44990e-01 3.48731e+00 -1.10300e+00 -3.86568e+00 +H 6.70003e-01 -2.36676e+00 9.33585e-01 3.34352e+00 1.04990e+00 -6.53976e-01 +H 1.55461e+00 -6.48695e-01 -3.26391e-01 -1.16199e+00 -2.13531e+00 2.18745e+00 +H 2.13901e+00 -1.28071e-01 -1.69393e+00 -3.05499e-01 7.81972e-01 1.71489e+00 +H 1.38761e+00 9.38479e-01 -8.00355e-01 -1.90978e+00 2.15698e+00 2.39534e-01 +H 2.30578e+00 -2.01708e+00 1.15644e+00 2.89662e-01 -4.79128e-01 1.18746e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.57030e+00 -1.96347e+00 6.88087e-01 -2.20003e+00 1.78447e+00 -6.29327e+00 +O 1.91078e+00 1.10496e-01 -7.63945e-01 -1.21286e-01 -2.71470e-01 3.81374e-01 +H 7.05733e-01 -2.40039e+00 4.82105e-01 1.19036e+00 4.62786e-01 6.29359e-01 +H 1.93941e+00 -7.93216e-01 -1.81088e-02 -1.03470e+00 3.02186e-01 -8.90520e-01 +H 2.42294e+00 7.73263e-02 -1.61466e+00 -7.41864e-01 -1.33910e-03 1.00811e+00 +H 1.10409e+00 7.05999e-01 -7.97747e-01 1.30311e+00 -1.06205e+00 -2.06806e-02 +H 1.88080e+00 -2.11686e+00 1.49992e+00 1.60449e+00 -1.21462e+00 5.18566e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.57410e+00 -1.83776e+00 6.81701e-01 -3.93003e-01 -8.14722e-01 2.70650e+00 +O 1.95396e+00 1.43704e-02 -7.35391e-01 -1.16950e+00 2.94080e+00 -1.83866e+00 +H 1.15567e+00 -2.65747e+00 3.47112e-01 2.23098e-01 6.06206e-01 2.35652e-01 +H 1.73364e+00 -7.49165e-01 -1.97355e-02 -2.88066e-01 -6.92477e-01 -7.34698e-02 +H 2.44660e+00 -2.49547e-01 -1.55633e+00 -6.25785e-01 2.51227e-01 9.15717e-01 +H 1.23768e+00 7.55399e-01 -9.48051e-01 2.08808e+00 -2.33751e+00 6.14077e-01 +H 1.50847e+00 -1.85417e+00 1.70716e+00 1.65169e-01 4.63291e-02 -2.55980e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.51822e+00 -1.81130e+00 6.80980e-01 4.13343e+00 -4.02851e+00 -7.63354e+00 +O 1.94472e+00 1.21738e-02 -7.87347e-01 5.54379e+00 -1.89479e+00 -2.55897e+00 +H 1.58207e+00 -2.82259e+00 3.24749e-01 -1.78700e-01 3.52643e+00 1.31760e+00 +H 1.70139e+00 -8.69837e-01 -3.69898e-01 -1.07058e+00 -4.07537e-01 1.48556e+00 +H 2.63811e+00 -1.59827e-01 -1.55698e+00 -1.96286e+00 8.59940e-01 2.01913e+00 +H 1.34661e+00 6.67952e-01 -9.99738e-01 -2.54127e+00 2.15262e+00 -8.13111e-01 +H 1.06137e+00 -1.88553e+00 1.41282e+00 -3.92389e+00 -2.08087e-01 6.18333e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.52186e+00 -1.85727e+00 7.96773e-01 -9.60573e-01 1.63509e+00 3.51829e-01 +O 2.00015e+00 5.91254e-02 -8.53881e-01 -1.43881e-02 -1.40557e+00 9.32168e-01 +H 1.75502e+00 -2.66377e+00 3.68763e-01 -2.35514e-03 -1.40070e+00 -1.18937e-02 +H 1.57258e+00 -7.38326e-01 -3.47394e-01 2.98497e-01 1.37313e-01 1.07287e+00 +H 2.55579e+00 -3.68156e-01 -1.52652e+00 9.36524e-03 6.07656e-01 -5.96951e-01 +H 1.29734e+00 6.29472e-01 -1.17173e+00 -2.41510e-01 5.23372e-01 -8.00193e-01 +H 8.02531e-01 -2.00330e+00 1.46087e+00 9.10922e-01 -9.71358e-02 -9.47905e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.47480e+00 -1.84735e+00 8.29308e-01 2.35871e+00 4.88361e+00 -2.47495e+00 +O 1.98457e+00 8.34405e-02 -8.95312e-01 4.17611e+00 -4.74570e+00 -1.46773e+00 +H 1.74679e+00 -2.70076e+00 8.54277e-01 1.03273e+00 -4.16987e+00 2.05021e-01 +H 1.76086e+00 -7.98865e-01 -2.75840e-01 -5.04900e-01 1.08080e+00 1.44383e-01 +H 2.59500e+00 -3.08615e-01 -1.70780e+00 -2.31182e+00 1.93278e+00 2.57150e+00 +H 1.41366e+00 7.88232e-01 -1.12834e+00 -1.44022e+00 1.02329e+00 -5.01985e-01 +H 6.40334e-01 -1.71533e+00 1.15483e+00 -3.31064e+00 -4.86008e-03 1.52378e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.52160e+00 -1.79604e+00 8.54635e-01 -6.07138e-02 -3.78851e+00 1.34393e+00 +O 2.04809e+00 -3.86970e-02 -9.21510e-01 1.13373e-01 2.01936e+00 -3.01826e+00 +H 1.67871e+00 -2.82085e+00 1.18398e+00 -2.32179e-01 3.88173e+00 -1.50146e+00 +H 1.88297e+00 -7.95090e-01 -3.52578e-01 -2.87503e-01 -2.16832e+00 1.77028e+00 +H 2.66360e+00 -2.73833e-01 -1.70891e+00 -1.54273e+00 6.15441e-01 1.43969e+00 +H 1.16242e+00 3.89109e-01 -1.17782e+00 1.77657e+00 -7.03907e-01 9.42194e-03 +H 6.24301e-01 -1.65626e+00 1.20275e+00 2.33262e-01 1.44271e-01 -4.35754e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.46942e+00 -1.72935e+00 7.83638e-01 -1.26721e+00 4.81451e+00 1.38595e+00 +O 2.07294e+00 -8.53024e-02 -8.71277e-01 -6.73662e+00 3.30255e+00 4.82826e+00 +H 1.47931e+00 -2.61684e+00 7.59228e-01 5.99613e-01 -5.25009e+00 -6.29156e-01 +H 1.85956e+00 -7.53333e-01 -1.03529e-01 -2.00229e-01 -6.10961e-01 2.91052e-01 +H 2.73052e+00 -3.76803e-01 -1.33912e+00 6.01877e+00 -2.46006e+00 -5.21307e+00 +H 1.22985e+00 1.71904e-01 -1.31013e+00 1.01253e+00 -1.73780e-01 -3.42746e-01 +H 7.25580e-01 -1.55764e+00 1.39774e+00 5.73343e-01 3.77836e-01 -3.20281e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.41226e+00 -1.68015e+00 7.90268e-01 3.16627e+00 1.41290e+00 -2.66893e+00 +O 2.09011e+00 -8.92434e-02 -9.30407e-01 2.17529e+00 -1.97809e+00 9.52670e-01 +H 1.30194e+00 -2.57169e+00 6.23173e-01 -5.93348e-01 -3.13404e+00 -1.25128e-01 +H 1.87797e+00 -1.05760e+00 -2.78819e-01 -1.09277e+00 1.87473e+00 4.47996e-01 +H 3.03994e+00 -2.08080e-01 -1.27006e+00 -2.10162e+00 8.30391e-01 -1.72862e-01 +H 1.38934e+00 2.18892e-01 -1.52490e+00 5.03419e-01 -1.80511e-01 -4.78192e-01 +H 8.24486e-01 -1.37470e+00 1.41855e+00 -2.05732e+00 1.17465e+00 2.04442e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.36064e+00 -1.65969e+00 7.69998e-01 2.10999e+00 7.24742e-01 -1.77934e+00 +O 2.11063e+00 -1.69770e-01 -8.94837e-01 1.43444e+00 1.42378e+00 -1.08943e+00 +H 1.26152e+00 -2.57450e+00 5.55796e-01 -5.39396e-01 -1.00757e+00 1.34968e-01 +H 1.71790e+00 -9.03171e-01 1.12120e-02 3.34276e-01 -3.35685e-01 -4.92576e-01 +H 3.06619e+00 2.45066e-01 -9.79598e-01 -3.09099e+00 -1.07357e+00 -4.55670e-02 +H 1.43997e+00 9.00070e-02 -1.59291e+00 1.59945e+00 -7.49878e-02 9.40976e-01 +H 8.79138e-01 -1.25431e+00 1.43805e+00 -1.84774e+00 3.43333e-01 2.33103e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.37038e+00 -1.65440e+00 7.18977e-01 -8.91143e-01 3.81998e+00 2.72629e+00 +O 2.15095e+00 -1.73521e-01 -8.70827e-01 1.36654e+00 6.26640e-01 7.93273e-01 +H 9.93262e-01 -2.48991e+00 6.95810e-01 -1.02586e+00 -2.90714e+00 -3.67208e-01 +H 1.90884e+00 -1.20322e+00 -9.25662e-02 -6.51356e-01 5.15934e-01 2.27514e-02 +H 2.93389e+00 3.78318e-01 -9.64233e-01 7.15414e-01 -8.65922e-02 7.93191e-01 +H 1.79249e+00 -3.58060e-02 -1.71395e+00 -1.63039e+00 -2.41030e-01 -2.15815e+00 +H 7.19628e-01 -1.01745e+00 1.25520e+00 2.11672e+00 -1.72771e+00 -1.81015e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.38544e+00 -1.71354e+00 8.21359e-01 -2.31848e+00 6.73561e-01 2.77533e+00 +O 2.05754e+00 -9.59791e-02 -8.53002e-01 -2.04560e+00 -4.84342e-01 -1.17743e+00 +H 7.61617e-01 -2.48763e+00 6.70531e-01 8.09890e-01 1.22129e+00 -4.86374e-02 +H 1.64240e+00 -1.13993e+00 4.14103e-02 3.47619e-01 1.52645e-01 -2.04303e+00 +H 2.91170e+00 1.09908e-01 -5.94294e-01 2.88143e+00 9.02756e-01 1.02770e+00 +H 2.11158e+00 -3.85209e-03 -1.81935e+00 -5.16375e-01 -2.27335e-01 1.87125e-01 +H 8.96142e-01 -9.70922e-01 1.36208e+00 8.41429e-01 -2.23852e+00 -7.21041e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.29298e+00 -1.76755e+00 7.36246e-01 1.06325e+00 -2.33872e+00 -9.88707e-01 +O 2.22463e+00 -4.26461e-02 -8.64311e-01 -1.82184e+00 -1.32466e+00 -5.40926e-01 +H 1.06474e+00 -2.71950e+00 9.63466e-01 3.80324e-01 1.44606e+00 -7.40543e-01 +H 1.66480e+00 -1.44227e+00 -1.88048e-01 -1.00242e-01 3.06732e-01 1.22546e+00 +H 3.05639e+00 3.83836e-01 -8.31881e-01 1.67837e+00 6.46781e-01 4.30813e-01 +H 1.99209e+00 8.00643e-03 -1.80074e+00 -1.84393e-01 8.82135e-02 -4.17757e-02 +H 7.44583e-01 -1.13849e+00 1.16893e+00 -1.01537e+00 1.17555e+00 6.55756e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.32097e+00 -1.67270e+00 7.15354e-01 -5.01074e-01 -2.42425e+00 9.10536e-02 +O 2.11235e+00 -8.66905e-02 -8.57881e-01 2.35930e+00 9.71780e-01 -7.80742e-01 +H 1.19224e+00 -2.64291e+00 3.21961e-01 2.38794e-02 3.00343e+00 1.15274e+00 +H 1.30633e+00 -8.48138e-01 1.12630e-01 1.00558e+00 -2.97817e-01 -1.28068e+00 +H 3.11020e+00 1.18970e-01 -6.28591e-01 -3.02776e+00 -5.52107e-01 -9.86830e-01 +H 1.97583e+00 -1.96627e-02 -1.84392e+00 4.46230e-01 7.32583e-02 1.51292e+00 +H 8.70047e-01 -1.46213e+00 1.54433e+00 -3.06118e-01 -7.74343e-01 2.91507e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.26947e+00 -1.65903e+00 6.48619e-01 -6.79911e-02 -2.21611e-02 3.92288e-01 +O 2.17100e+00 -1.64451e-01 -7.63663e-01 2.44513e+00 2.41778e+00 -2.22888e+00 +H 1.07935e+00 -2.58599e+00 6.96774e-01 -2.85112e-01 -9.18288e-01 -2.05359e-02 +H 1.67638e+00 -1.01144e+00 -2.76536e-01 4.38005e-01 -6.05186e-01 7.62743e-01 +H 3.16440e+00 2.14865e-02 -9.14475e-01 -1.92197e+00 -9.40033e-01 7.86978e-01 +H 1.75804e+00 1.49095e-01 -1.58105e+00 -2.83007e-01 1.06724e-02 -5.69250e-02 +H 7.15616e-01 -1.16501e+00 1.25347e+00 -3.25107e-01 5.72497e-02 3.64431e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.32663e+00 -1.70011e+00 7.52175e-01 -1.37570e+00 2.58600e+00 3.11846e+00 +O 2.18389e+00 -1.36019e-01 -8.32079e-01 -2.27528e+00 2.49531e-01 9.14091e-01 +H 1.13563e+00 -2.50921e+00 3.00334e-01 -6.51891e-01 -9.56305e-01 -4.07068e-01 +H 1.74328e+00 -8.95320e-01 1.35756e-01 -2.87138e-01 -4.02235e-01 -7.40789e-01 +H 3.08322e+00 -1.90636e-01 -1.03221e+00 2.32057e+00 9.29747e-02 -8.52736e-01 +H 1.65227e+00 2.00394e-01 -1.56582e+00 2.92308e-01 -4.77873e-02 3.35597e-02 +H 5.93648e-01 -1.34786e+00 1.42074e+00 1.97719e+00 -1.52212e+00 -2.06554e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.19353e+00 -1.62718e+00 6.65775e-01 -1.47172e+00 -3.83285e-01 1.29151e+00 +O 2.29579e+00 -8.64287e-02 -7.93540e-01 -4.44610e+00 1.54257e+00 -3.71360e-01 +H 8.91918e-01 -2.56168e+00 6.22880e-01 5.72209e-01 5.85794e-01 -5.47468e-01 +H 1.70526e+00 -8.86849e-01 -2.23741e-01 2.36737e-01 -1.80572e-01 2.01348e-01 +H 3.12799e+00 -1.95933e-01 -1.10709e+00 5.03338e+00 -1.40367e+00 -5.04282e-01 +H 1.92897e+00 2.85918e-01 -1.63149e+00 -9.32843e-01 -1.66430e-01 9.23711e-01 +H 5.81793e-01 -1.24994e+00 1.35792e+00 1.00825e+00 5.64140e-03 -9.93452e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.15003e+00 -1.76132e+00 7.82800e-01 1.44156e+00 1.64096e+00 -4.49521e-01 +O 2.32798e+00 -7.28652e-02 -8.34973e-01 5.07271e+00 2.39356e+00 -4.69973e+00 +H 5.97617e-01 -2.49457e+00 6.70561e-01 -1.25055e+00 -1.92996e+00 -7.93176e-01 +H 1.99369e+00 -7.44519e-01 -2.66726e-01 -2.21902e+00 -2.42810e+00 1.70324e+00 +H 3.35059e+00 -3.51319e-01 -1.18383e+00 -3.87695e+00 1.08834e+00 1.27648e+00 +H 1.80762e+00 3.23732e-01 -1.63243e+00 7.06970e-01 -1.34057e+00 1.97775e+00 +H 9.92786e-01 -1.54666e+00 1.69131e+00 1.25281e-01 5.75725e-01 9.84995e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.09670e+00 -1.76211e+00 7.57429e-01 1.24310e+00 1.48972e+00 -8.17687e-01 +O 2.35942e+00 4.02080e-03 -8.27788e-01 -3.40031e-01 -7.79869e-01 1.00749e+00 +H 6.29596e-01 -2.31555e+00 8.88148e-02 1.25587e-02 4.39956e-01 7.78137e-01 +H 1.69390e+00 -9.32757e-01 2.54265e-01 -1.35570e+00 -1.10798e+00 6.98610e-02 +H 3.27497e+00 -2.73859e-01 -8.70535e-01 5.79392e-01 8.54278e-02 5.15684e-02 +H 2.10853e+00 8.57602e-02 -1.75411e+00 -3.97643e-01 3.41977e-02 -7.51532e-02 +H 6.05930e-01 -1.55991e+00 1.59514e+00 2.58308e-01 -1.61361e-01 -1.01425e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.16146e+00 -1.77632e+00 6.41087e-01 4.15244e-01 1.58166e+00 3.21750e+00 +O 2.34720e+00 2.83712e-02 -7.06898e-01 -1.67509e+00 -1.37673e-01 7.55706e-02 +H 4.37087e-01 -2.42563e+00 6.04630e-01 -1.09237e-01 2.58678e-01 -8.00117e-02 +H 1.25557e+00 -1.07362e+00 -9.88210e-02 7.41291e-01 -1.95278e-01 4.60243e-01 +H 3.23595e+00 -1.39752e-01 -9.71972e-01 1.44670e+00 -4.73557e-01 6.00366e-02 +H 1.97218e+00 3.43124e-01 -1.53021e+00 -3.71884e-01 5.39006e-01 -3.19571e-01 +H 1.25191e+00 -1.31768e+00 1.62483e+00 -4.47042e-01 -1.57287e+00 -3.41382e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.22275e+00 -1.75841e+00 5.79354e-01 -1.10518e+00 -1.25351e+00 -2.49757e+00 +O 2.23686e+00 -7.59482e-02 -6.66766e-01 1.67464e+00 1.93104e+00 -1.07119e+00 +H 3.41565e-01 -2.03122e+00 2.27236e-01 8.76198e-01 -8.28987e-02 2.22583e-01 +H 1.75342e+00 -7.73799e-01 -1.81906e-01 -1.37752e+00 -2.16278e+00 1.56233e+00 +H 3.13801e+00 -2.37486e-01 -9.33043e-01 6.30202e-01 1.39985e-02 -3.66724e-01 +H 1.78979e+00 6.59129e-01 -1.06167e+00 -3.51723e-01 8.18813e-01 -5.71222e-01 +H 1.02507e+00 -1.46691e+00 1.43039e+00 -3.46564e-01 7.35126e-01 2.72184e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.27246e+00 -1.80925e+00 4.90244e-01 -6.88384e-01 -2.32497e+00 3.42236e+00 +O 2.20952e+00 -7.25105e-02 -5.93338e-01 1.10518e+00 1.70311e+00 -1.38540e+00 +H 5.58296e-01 -2.37978e+00 2.14476e-01 -3.46773e-01 -1.78613e-01 -6.69891e-01 +H 1.83012e+00 -1.12427e+00 -1.43458e-02 4.78891e-03 1.42283e+00 -1.19544e+00 +H 2.75989e+00 -1.00564e-01 -1.39043e+00 9.65842e-02 -2.43526e-01 1.56699e-01 +H 1.83213e+00 8.25301e-01 -6.10647e-01 -1.44951e-01 -4.71214e-01 3.97978e-01 +H 1.43936e+00 -1.91622e+00 1.45349e+00 -2.63878e-02 9.22340e-02 -7.26363e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.31918e+00 -1.86697e+00 4.73860e-01 3.99194e-01 1.80814e-02 3.60415e+00 +O 2.21959e+00 5.20536e-02 -5.69159e-01 1.04678e-01 1.13301e+00 -1.29823e+00 +H 5.91150e-01 -2.14357e+00 -1.37095e-02 -2.37189e+00 -1.35655e+00 -2.06456e+00 +H 1.64592e+00 -9.33758e-01 2.55065e-02 3.46446e-01 8.07492e-01 6.27568e-01 +H 2.25692e+00 -1.58463e-01 -1.52835e+00 1.96853e-01 3.78910e-01 6.20473e-01 +H 2.14463e+00 1.04268e+00 -5.00546e-01 -7.11346e-02 -1.38032e+00 1.28337e-01 +H 9.14347e-01 -1.85530e+00 1.41581e+00 1.39585e+00 3.99465e-01 -1.61783e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.30513e+00 -1.85398e+00 4.41903e-01 -4.22663e+00 -3.73294e+00 -9.86621e-01 +O 2.15803e+00 2.15638e-02 -5.22194e-01 1.94127e-01 1.76798e-01 -2.34880e+00 +H 4.01423e-01 -2.37534e+00 2.49447e-01 2.89917e+00 1.94139e+00 3.35504e-02 +H 1.79590e+00 -1.07864e+00 -1.39487e-01 -3.50951e-02 1.15454e+00 5.57253e-01 +H 2.19325e+00 6.40456e-02 -1.51537e+00 2.80357e-01 5.72319e-01 1.40650e+00 +H 2.52059e+00 7.96913e-01 -7.32863e-02 4.20189e-02 -1.27944e-01 -2.52379e-01 +H 1.48448e+00 -2.03835e+00 1.34320e+00 8.46066e-01 1.59141e-02 1.59048e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.24962e+00 -1.80843e+00 3.72237e-01 -3.21783e-01 -1.94780e+00 2.93122e+00 +O 2.15349e+00 -6.71711e-03 -5.37860e-01 8.21413e-01 -2.75660e+00 1.57259e+00 +H 6.63873e-01 -2.47908e+00 3.56344e-03 -1.97184e-01 -2.15182e-01 4.12401e-01 +H 1.42488e+00 -8.74694e-01 -9.99992e-02 6.89809e-01 4.33478e-01 -5.56740e-01 +H 1.90146e+00 3.73957e-01 -1.30845e+00 -9.88828e-01 2.61235e+00 -3.65395e+00 +H 2.37976e+00 5.57633e-01 1.55331e-01 7.51300e-01 2.26902e+00 1.25835e+00 +H 1.44070e+00 -1.84275e+00 1.36708e+00 -7.54817e-01 -3.95288e-01 -1.96399e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.35560e+00 -1.82778e+00 3.18047e-01 -2.90466e+00 -4.01190e+00 3.02374e+00 +O 2.26326e+00 5.34183e-03 -5.27386e-01 7.64538e-01 5.41043e+00 -1.81447e+00 +H 4.07193e-01 -2.14661e+00 4.40249e-01 1.30039e+00 7.51358e-01 -9.38638e-01 +H 1.63931e+00 -9.70735e-01 -4.12731e-01 1.10862e+00 7.13536e-01 1.71750e+00 +H 1.85388e+00 7.90508e-01 -1.10712e+00 1.33239e+00 -2.46536e+00 1.69461e+00 +H 2.89430e+00 4.75855e-01 1.53318e-01 -1.85654e+00 -1.67874e+00 -1.61858e+00 +H 1.71906e+00 -2.19606e+00 1.19840e+00 2.55381e-01 1.28057e+00 -2.06417e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.29071e+00 -1.91154e+00 3.95687e-01 -3.49144e-01 -1.40883e+00 1.97727e+00 +O 2.16488e+00 8.52363e-02 -5.13422e-01 -3.44431e+00 9.48270e-01 -2.88333e-01 +H 3.39510e-01 -2.14314e+00 3.57526e-01 3.75945e-01 4.55943e-01 -3.93437e-01 +H 1.74949e+00 -7.99018e-01 1.20862e-01 -6.32960e-01 -1.49423e-01 -1.31112e+00 +H 1.37800e+00 7.98111e-01 -6.16671e-01 2.92166e+00 -1.85648e+00 5.38617e-01 +H 2.84281e+00 3.46477e-01 9.19078e-02 1.09057e+00 1.55248e+00 4.70576e-01 +H 1.55538e+00 -2.30475e+00 1.26951e+00 3.81855e-02 4.58005e-01 -9.93511e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.29586e+00 -1.94713e+00 4.02188e-01 -1.18135e+00 -1.58452e+00 7.92434e-01 +O 2.17328e+00 1.60361e-01 -5.16221e-01 5.19244e+00 -4.97538e+00 3.45781e+00 +H 2.97513e-01 -1.97538e+00 5.42193e-01 1.82862e+00 -1.32372e-01 8.90433e-02 +H 1.66078e+00 -1.07679e+00 2.67279e-02 3.24465e-01 9.19699e-01 -2.73061e-01 +H 1.87398e+00 8.39559e-01 -9.62680e-01 -3.09458e+00 5.46136e+00 -3.66846e+00 +H 3.17685e+00 3.00928e-01 -5.63211e-01 -1.97992e+00 -5.58561e-01 2.71618e-01 +H 1.87110e+00 -2.50688e+00 9.98667e-01 -1.08968e+00 8.69728e-01 -6.69381e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.27077e+00 -1.93761e+00 4.43083e-01 -4.62981e+00 1.88650e+00 -3.87272e+00 +O 2.16338e+00 1.19294e-01 -6.36470e-01 1.81816e+00 -1.89135e+00 -4.96744e-01 +H 3.87138e-01 -1.99162e+00 8.26538e-01 -2.94579e-01 5.43107e-01 -1.63706e-01 +H 1.72150e+00 -1.16210e+00 -2.18780e-02 -6.54545e-01 2.19214e+00 -8.21796e-01 +H 1.95221e+00 8.98657e-01 -1.47810e-01 -1.27934e-01 1.11080e+00 5.53824e-01 +H 3.15566e+00 9.30899e-02 -7.46633e-01 -1.46415e+00 3.98995e-01 2.11562e-02 +H 1.86660e+00 -2.33169e+00 9.19470e-01 5.35294e+00 -4.24034e+00 4.78007e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.24702e+00 -2.07642e+00 3.26154e-01 -1.36777e+00 -4.45237e+00 2.48670e+00 +O 2.16293e+00 1.94451e-01 -5.35230e-01 3.15623e+00 1.36224e+00 9.76945e-01 +H 2.66396e-01 -1.95461e+00 4.10076e-01 9.80709e-01 6.43840e-01 -3.73110e-01 +H 1.84371e+00 -1.35435e+00 1.33107e-01 4.68945e-01 2.68865e+00 -4.69931e-01 +H 2.20133e+00 1.12333e+00 -1.04826e-01 -4.93563e-01 -2.09537e+00 -8.70445e-01 +H 3.17408e+00 6.58873e-02 -6.91705e-01 -2.35493e+00 2.95098e-01 -2.15811e-02 +H 1.54500e+00 -2.72462e+00 1.06983e+00 -3.89643e-01 1.55797e+00 -1.72859e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.27959e+00 -1.89607e+00 3.08561e-01 7.33635e-01 -2.65031e+00 3.79364e+00 +O 2.18030e+00 1.88599e-01 -4.69956e-01 -2.74165e+00 1.27568e+00 7.67421e+00 +H 3.07849e-01 -1.98029e+00 5.43324e-01 1.31351e+00 4.91763e-01 -4.79815e-01 +H 1.71486e+00 -9.16957e-01 7.08867e-02 -1.85894e-01 1.92517e-01 -6.14832e-01 +H 2.46106e+00 8.83545e-01 2.47936e-01 -4.84240e-01 -1.70374e+00 -2.50587e+00 +H 2.63689e+00 2.43925e-01 -1.22206e+00 3.22193e+00 5.55157e-01 -4.75490e+00 +H 1.80777e+00 -2.39449e+00 1.13348e+00 -1.85735e+00 1.83892e+00 -3.11247e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.27847e+00 -2.00823e+00 3.47833e-01 -1.31954e+00 -1.28844e+00 -6.88074e-01 +O 2.28271e+00 8.17322e-02 -5.01926e-01 -4.49037e-01 1.70642e-01 -1.73987e+00 +H 3.38806e-01 -2.22585e+00 1.39530e-01 5.06996e-01 1.71241e-02 2.28252e-01 +H 1.49877e+00 -1.08931e+00 7.22943e-02 9.03771e-01 1.76969e+00 -1.33773e+00 +H 2.64717e+00 7.87643e-01 3.83346e-02 6.21936e-02 3.12193e-01 -2.00658e-01 +H 2.22043e+00 3.88775e-01 -1.46284e+00 2.26426e-01 -4.17461e-01 2.07500e+00 +H 1.42211e+00 -2.00902e+00 1.28237e+00 6.92214e-02 -5.63780e-01 1.66308e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.23493e+00 -1.89502e+00 3.33985e-01 2.45270e-01 3.34258e-01 3.03406e+00 +O 2.23333e+00 1.09728e-01 -4.33303e-01 6.55046e-01 -3.58621e+00 1.86516e-01 +H 9.72493e-01 -2.40095e+00 -3.92236e-01 -1.05407e+00 -2.27459e+00 -1.23694e+00 +H 1.79052e+00 -9.44610e-01 -1.47980e-01 7.90319e-01 9.51633e-01 1.52227e+00 +H 2.70663e+00 5.50861e-01 2.75068e-01 -4.54596e-01 1.24606e+00 -3.18490e-01 +H 1.61335e+00 3.62446e-01 -1.08924e+00 -5.14931e-01 2.42084e+00 -6.39567e-01 +H 1.11459e+00 -2.30698e+00 1.26740e+00 3.33047e-01 9.07950e-01 -2.54787e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.30576e+00 -1.90429e+00 3.32050e-01 -7.33476e-01 -8.69248e-01 6.39763e-01 +O 2.23854e+00 6.63053e-02 -4.85629e-01 -3.43804e+00 8.35627e-01 -2.94490e+00 +H 1.41774e+00 -2.58275e+00 -3.97568e-01 -8.02825e-01 5.31670e-01 1.74777e+00 +H 1.72550e+00 -8.76853e-01 1.81472e-02 1.37932e-01 -2.08571e-02 8.25569e-02 +H 2.62592e+00 6.65594e-01 1.16495e-01 9.36464e-01 1.36644e+00 1.27098e+00 +H 1.45417e+00 5.93777e-01 -9.70289e-01 2.61333e+00 -1.41394e+00 1.41013e+00 +H 6.72622e-01 -2.02080e+00 1.12421e+00 1.28662e+00 -4.29752e-01 -2.20641e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.20850e+00 -1.98186e+00 3.23636e-01 9.64576e-01 6.24549e-01 -1.15091e+00 +O 2.22378e+00 1.08138e-01 -3.82108e-01 2.05883e+00 -8.55957e-02 3.22648e-01 +H 1.72962e+00 -2.76022e+00 -2.71367e-02 -6.49051e-01 1.15037e+00 6.33938e-01 +H 1.66786e+00 -8.74533e-01 1.49816e-01 3.95587e-01 -1.13473e+00 -4.55593e-01 +H 3.08445e+00 5.90718e-01 -3.01291e-01 -5.69505e-02 -1.57565e+00 5.55190e-01 +H 1.73823e+00 8.63202e-01 -6.06931e-01 -2.50708e+00 1.54802e+00 -7.31596e-01 +H 9.48430e-01 -2.10648e+00 1.23048e+00 -2.05893e-01 -5.27044e-01 8.26244e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.15630e+00 -2.02182e+00 2.34460e-01 -9.41661e-01 1.89612e+00 5.46061e-01 +O 2.22227e+00 2.09826e-01 -4.26565e-01 1.59481e+00 9.98502e-01 5.77553e-01 +H 1.81330e+00 -2.69831e+00 3.66412e-01 1.30942e+00 -5.95903e-01 -5.44263e-01 +H 1.49327e+00 -1.01105e+00 3.51441e-02 8.78545e-01 -7.09032e-01 -5.44839e-01 +H 3.20150e+00 3.59498e-01 -2.66493e-01 -1.28030e+00 -9.69714e-01 -2.55508e-01 +H 1.95954e+00 1.14913e+00 -3.74522e-01 -7.60257e-01 -5.49400e-01 -1.15342e-01 +H 7.86728e-01 -1.93900e+00 1.12480e+00 -8.00585e-01 -7.05891e-02 3.36333e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.20733e+00 -2.01638e+00 2.91687e-01 1.42416e+00 -1.57092e+00 9.71624e-01 +O 2.28430e+00 2.30938e-01 -4.19107e-01 -1.15875e-01 -2.97286e-01 2.07702e-01 +H 1.68577e+00 -2.91301e+00 4.22471e-01 7.42535e-02 1.93062e+00 -1.25328e+00 +H 1.84836e+00 -1.00613e+00 8.72605e-02 -1.09765e+00 -5.98757e-01 -1.26754e-01 +H 3.07988e+00 3.84801e-01 -9.21371e-01 1.33881e+00 -9.49145e-01 2.06797e-02 +H 1.81824e+00 9.87915e-01 -7.92604e-01 -1.43305e+00 -1.09273e-01 5.25978e-01 +H 6.59795e-01 -2.16850e+00 1.09984e+00 -1.90592e-01 1.59475e+00 -3.45961e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.20779e+00 -2.05980e+00 3.57271e-01 -1.01308e-01 1.19732e+00 5.51375e-01 +O 2.26245e+00 3.32128e-01 -4.45165e-01 -1.82405e+00 1.82190e+00 -7.58570e-01 +H 1.71523e+00 -2.85782e+00 1.68208e-01 6.62233e-01 8.10880e-02 -6.06686e-01 +H 1.66932e+00 -1.03002e+00 9.67138e-02 -4.67695e-01 -1.45960e+00 2.71890e-01 +H 2.88448e+00 6.03888e-01 -1.15053e+00 3.30496e-01 -1.07439e+00 4.18363e-01 +H 1.60160e+00 1.09186e+00 -6.32558e-01 8.67191e-01 -1.88161e+00 1.01984e+00 +H 7.24408e-01 -2.30272e+00 1.20153e+00 5.33265e-01 1.31539e+00 -8.96203e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.24663e+00 -2.00762e+00 2.76484e-01 1.74334e+00 -2.36026e+00 -2.35160e+00 +O 2.27746e+00 1.96927e-01 -3.72083e-01 2.69518e+00 -3.34940e+00 -8.77672e-01 +H 1.59900e+00 -2.98761e+00 1.40328e-01 -8.92709e-01 3.04505e+00 1.47104e-01 +H 1.83778e+00 -8.69026e-01 -1.22118e-01 4.05230e-01 4.21168e-01 1.80830e-01 +H 3.03866e+00 2.32742e-02 -1.08129e+00 -2.32663e+00 9.20367e-01 1.88419e+00 +H 1.54972e+00 6.54186e-01 -7.54943e-01 -1.00471e+00 1.19532e+00 -1.05866e+00 +H 1.02425e+00 -1.96574e+00 1.17891e+00 -6.19713e-01 1.27735e-01 2.07581e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.26783e+00 -1.87324e+00 2.40637e-01 -3.90834e+00 -4.97423e-03 1.52985e+00 +O 2.17380e+00 1.30360e-01 -3.49861e-01 1.20855e+00 -3.98771e+00 8.10447e-01 +H 1.67992e+00 -2.50882e+00 -2.20980e-01 2.15694e+00 -4.53497e+00 -3.00010e+00 +H 1.73802e+00 -1.05994e+00 1.11499e-02 1.09316e+00 3.49766e+00 -2.82407e-01 +H 2.83940e+00 2.21594e-01 -9.74024e-01 1.81067e+00 1.04875e+00 -1.83639e+00 +H 1.68089e+00 8.45600e-01 -1.56511e-01 -2.27194e+00 4.26306e+00 5.63393e-01 +H 1.24559e+00 -2.12614e+00 1.13887e+00 -8.92126e-02 -2.81780e-01 2.21535e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.32913e+00 -1.95040e+00 2.83612e-01 -3.25385e+00 -6.25762e+00 4.73695e+00 +O 2.15704e+00 4.25281e-02 -3.56188e-01 1.28546e+00 2.92479e+00 -1.47405e+00 +H 1.45194e+00 -2.78997e+00 -2.31529e-01 1.74951e-01 1.14824e+00 3.61766e-01 +H 1.78244e+00 -1.11681e+00 1.20209e-01 1.83241e+00 2.77194e+00 -1.28818e+00 +H 2.96696e+00 2.34112e-01 -9.57227e-01 -2.17784e+00 -1.08789e-01 1.53494e+00 +H 1.52953e+00 8.30779e-01 -3.05542e-01 1.51689e+00 -1.29463e+00 -3.86923e-01 +H 1.16755e+00 -2.19824e+00 1.31714e+00 6.21973e-01 8.15973e-01 -3.48448e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.27739e+00 -1.89696e+00 2.52515e-01 -2.86574e-01 2.56002e+00 2.04948e+00 +O 2.08736e+00 1.08162e-01 -3.53944e-01 2.75247e+00 3.92277e+00 -1.20909e+00 +H 1.17914e+00 -2.71112e+00 -1.79881e-01 1.23968e-01 -2.15504e+00 -4.48221e-01 +H 1.72814e+00 -8.53185e-01 -5.73292e-02 3.98118e-01 -1.59750e+00 -1.06953e+00 +H 2.96662e+00 5.63858e-01 -6.78039e-01 -2.39145e+00 -1.67616e+00 9.48354e-01 +H 1.33239e+00 6.71362e-01 -5.24902e-01 -2.00212e-01 6.65872e-01 -2.58354e-01 +H 1.55141e+00 -1.81678e+00 1.18067e+00 -3.96306e-01 -1.72005e+00 -1.27222e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.34132e+00 -1.98350e+00 2.11464e-01 5.80472e-03 -5.85107e+00 1.56494e+00 +O 2.09506e+00 7.13788e-02 -3.05929e-01 3.17014e-01 4.18042e+00 -2.05355e+00 +H 1.32121e+00 -3.05308e+00 -1.26161e-01 2.10590e-01 4.57243e+00 9.26125e-01 +H 1.73183e+00 -1.01542e+00 -1.73792e-01 1.79730e-01 -6.97698e-02 -1.16840e+00 +H 2.93688e+00 3.21301e-01 -7.69130e-01 -5.01975e-01 -8.70605e-01 7.02882e-01 +H 1.48052e+00 7.71586e-01 -7.27915e-01 6.64294e-01 -1.73032e+00 1.18733e+00 +H 1.76938e+00 -2.01740e+00 1.12097e+00 -8.75421e-01 -2.31276e-01 -1.15926e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.28688e+00 -1.87738e+00 2.77866e-01 -1.09139e+00 -7.98594e-01 -3.86348e+00 +O 2.02958e+00 1.31884e-01 -3.65405e-01 -3.24255e-01 3.31960e+00 -9.35347e-01 +H 1.47018e+00 -2.72597e+00 -1.51193e-01 -2.70950e-01 -4.71735e-02 -5.31163e-01 +H 1.93075e+00 -9.00646e-01 -1.01130e-01 -1.25533e+00 -5.89700e-01 -2.65891e-01 +H 2.85826e+00 4.94034e-01 -6.72715e-01 6.31198e-01 2.05567e-01 -1.89276e-01 +H 1.27915e+00 7.21012e-01 -6.83539e-01 9.74002e-01 -1.33505e+00 5.82365e-01 +H 1.59942e+00 -2.03092e+00 1.09832e+00 1.33668e+00 -7.54670e-01 5.20266e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.41430e+00 -2.00837e+00 3.30202e-01 2.96693e-01 -3.24221e-01 6.05347e-02 +O 2.05166e+00 1.64965e-01 -3.97398e-01 3.44093e+00 -1.88118e+00 -8.10292e-01 +H 1.40486e+00 -2.51164e+00 -4.88855e-01 -2.35676e-01 -6.59855e-02 -3.73342e-01 +H 1.90352e+00 -7.60163e-01 1.00114e-01 -1.42538e+00 -4.53033e-01 3.96874e-01 +H 2.87637e+00 6.57290e-02 -9.35142e-01 -8.19190e-01 7.22743e-01 3.32926e-01 +H 1.59973e+00 9.68599e-01 -5.24894e-01 -1.35029e+00 1.62516e+00 3.20340e-02 +H 1.67738e+00 -2.67339e+00 9.81478e-01 9.28858e-02 3.76470e-01 3.61128e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.37686e+00 -1.99128e+00 3.67645e-01 -1.35537e+00 -7.56080e-01 -2.29938e+00 +O 1.95551e+00 1.25738e-01 -4.30469e-01 2.46974e+00 6.99626e+00 -3.24138e+00 +H 1.04593e+00 -2.78219e+00 -1.39573e-01 5.98372e-01 1.08803e+00 9.20612e-01 +H 1.84214e+00 -7.63193e-01 -1.65666e-01 -2.03444e+00 -4.16353e+00 2.25287e+00 +H 2.73294e+00 1.61756e-01 -1.05808e+00 -1.04660e+00 4.75226e-01 7.59141e-01 +H 1.56573e+00 1.05534e+00 -2.26494e-01 5.53439e-01 -2.62539e+00 -5.41212e-02 +H 1.80828e+00 -2.27051e+00 1.14151e+00 8.14869e-01 -1.01447e+00 1.66218e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.47830e+00 -1.97863e+00 3.70472e-01 2.38775e+00 1.76247e+00 2.51511e+00 +O 2.02207e+00 1.85111e-01 -4.52032e-01 2.45668e+00 4.16637e+00 -2.24154e+00 +H 1.00241e+00 -2.71511e+00 1.08982e-01 -1.72845e+00 -2.25499e+00 -1.19978e+00 +H 1.74633e+00 -7.54582e-01 -1.06070e-01 -2.46851e-01 -9.98552e-01 2.64671e-01 +H 2.84767e+00 3.79941e-01 -1.09093e+00 -2.60675e+00 -1.10374e+00 2.06462e+00 +H 1.67060e+00 1.07916e+00 -1.31811e-01 3.50520e-01 -1.97937e+00 -3.04657e-01 +H 1.95183e+00 -2.24304e+00 1.20427e+00 -6.12824e-01 4.07928e-01 -1.09850e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.45774e+00 -1.98669e+00 4.04934e-01 -4.63935e-01 -1.32848e+00 -6.99511e-01 +O 2.00043e+00 1.69373e-01 -5.08771e-01 -1.01749e+00 2.01400e-01 7.54807e-02 +H 8.97513e-01 -2.52489e+00 -2.31342e-01 9.46558e-01 6.62291e-01 1.23748e+00 +H 1.92063e+00 -8.51771e-01 -1.72436e-01 -1.28850e-01 -2.49673e-01 7.69240e-01 +H 2.81138e+00 4.74043e-01 -8.57387e-01 2.07759e+00 -9.45567e-02 -1.45089e+00 +H 1.85751e+00 8.53358e-01 1.49058e-01 -9.50982e-01 6.75250e-02 9.69213e-01 +H 1.90034e+00 -2.60769e+00 1.03975e+00 -4.63025e-01 7.41620e-01 -9.01048e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.41179e+00 -2.00326e+00 3.86559e-01 -4.79591e+00 4.98360e+00 -2.20953e+00 +O 1.94600e+00 1.71321e-01 -5.43143e-01 3.21402e+00 8.60595e-01 -1.62601e+00 +H 8.68556e-01 -2.38801e+00 -3.37773e-01 5.67980e-02 4.61591e-01 4.88529e-01 +H 1.82633e+00 -8.96973e-01 4.00790e-02 -5.53281e-01 -2.83726e-01 -4.24723e-02 +H 2.85509e+00 4.65056e-01 -9.52945e-01 -1.81105e+00 -1.80343e+00 5.63305e-01 +H 1.78858e+00 1.04157e+00 -1.87340e-01 -1.33206e+00 5.34878e-01 1.21760e+00 +H 2.03160e+00 -2.59420e+00 5.32942e-01 5.22147e+00 -4.75363e+00 1.60847e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.50596e+00 -1.98248e+00 4.39867e-01 2.11418e+00 -8.56900e-02 -4.62885e-01 +O 1.97917e+00 1.91802e-01 -5.55571e-01 1.27642e+00 7.09867e-01 -8.96563e-01 +H 6.96985e-01 -2.47298e+00 2.98861e-01 -3.32484e-01 -4.80625e-01 -1.23048e-01 +H 1.58677e+00 -7.83101e-01 -8.04565e-02 1.11806e+00 -6.30849e-01 9.26242e-02 +H 2.90226e+00 3.82637e-01 -9.05732e-01 -1.28188e+00 -1.17591e+00 4.79531e-01 +H 1.73478e+00 1.04222e+00 -1.92516e-01 -7.78536e-01 3.74224e-01 5.53935e-01 +H 2.31928e+00 -2.58414e+00 2.70989e-01 -2.11578e+00 1.28892e+00 3.56462e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.45690e+00 -2.01941e+00 3.53039e-01 7.56044e+00 3.10196e+00 2.11787e-02 +O 2.03659e+00 1.82692e-01 -5.15881e-01 -1.93217e-01 1.62752e+00 9.25983e-01 +H 6.14934e-01 -2.16409e+00 3.05366e-01 -7.86549e+00 -2.38018e+00 -1.94667e-01 +H 1.70821e+00 -8.50391e-01 -9.07979e-02 1.09041e+00 -8.75230e-02 6.45690e-02 +H 3.00275e+00 4.16953e-01 -5.16060e-01 -9.40647e-01 -6.30085e-01 -1.22842e-02 +H 1.58713e+00 9.62596e-01 -5.69354e-02 5.83688e-01 -1.34324e+00 -7.88540e-01 +H 2.05059e+00 -2.73927e+00 5.72438e-01 -2.35066e-01 -2.88531e-01 -1.62021e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.51974e+00 -1.99518e+00 4.12321e-01 -4.58964e+00 -3.75586e-01 2.39241e+00 +O 1.97009e+00 1.92805e-01 -5.19996e-01 -3.72180e+00 -1.34064e+00 1.44806e+00 +H 5.13964e-01 -2.10789e+00 8.86703e-01 4.09807e+00 5.74974e-02 -1.88899e+00 +H 1.60203e+00 -8.07388e-01 -2.76234e-02 1.85055e+00 -9.57965e-01 -1.27436e+00 +H 2.78056e+00 4.20316e-01 -8.97029e-01 2.46872e+00 3.32047e-01 -8.40624e-01 +H 1.65148e+00 8.32639e-01 1.05843e-01 1.27809e-01 1.34021e+00 2.37340e-01 +H 1.80750e+00 -2.89047e+00 1.17024e-01 -2.33614e-01 9.44356e-01 -7.37931e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.41159e+00 -1.98415e+00 4.04864e-01 3.91005e-01 -2.16435e+00 2.08631e-01 +O 2.03014e+00 2.06470e-01 -5.34201e-01 -2.64848e+00 -2.87016e+00 2.87741e-01 +H 4.56615e-01 -2.21498e+00 3.92951e-01 5.90165e-01 3.87642e-03 -1.67444e-01 +H 1.66416e+00 -1.11745e+00 -6.92505e-02 9.46499e-02 1.30268e+00 -3.25005e-01 +H 2.89643e+00 3.28960e-01 -7.80697e-01 3.08120e+00 1.08271e+00 -8.40488e-01 +H 1.59126e+00 9.73022e-01 -2.35885e-01 -3.70928e-01 1.64135e+00 4.50663e-01 +H 2.00581e+00 -2.75305e+00 1.42719e-01 -1.13767e+00 1.00385e+00 3.85905e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.42097e+00 -2.03836e+00 4.44891e-01 1.13902e+00 3.14553e+00 1.14526e+00 +O 2.05760e+00 1.83162e-01 -5.28912e-01 -1.63057e+00 1.78313e+00 2.48974e+00 +H 5.06077e-01 -2.14042e+00 4.77159e-01 -3.01128e+00 -5.45815e-01 5.27763e-01 +H 1.56473e+00 -8.67259e-01 1.73006e-01 1.63702e+00 -1.32167e+00 -1.28957e+00 +H 2.89610e+00 2.07444e-01 -9.96325e-01 3.86751e-01 -1.74339e-01 -2.17258e-02 +H 1.97098e+00 1.05384e+00 9.21081e-03 3.63064e-01 -1.92955e+00 -1.47904e+00 +H 1.71190e+00 -2.70655e+00 -1.44755e-01 1.11605e+00 -9.57317e-01 -1.37247e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.35826e+00 -1.93245e+00 4.59152e-01 -1.41363e-01 8.81774e-01 1.67198e-01 +O 2.05215e+00 1.73346e-01 -4.89283e-01 2.44257e+00 -3.13086e+00 -3.03371e+00 +H 4.72695e-01 -1.85110e+00 8.48747e-01 2.97330e-01 -5.73796e-01 -9.33184e-02 +H 1.80945e+00 -8.62435e-01 4.22653e-02 4.00455e-02 1.12721e-02 -5.99336e-01 +H 2.72449e+00 1.90056e-01 -1.31786e+00 -2.37474e+00 5.48772e-01 3.04229e+00 +H 1.76829e+00 9.53324e-01 -7.34821e-02 -1.04593e-01 2.17649e+00 4.34770e-01 +H 1.69584e+00 -2.83418e+00 3.87275e-01 -1.59292e-01 8.64945e-02 8.21061e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.31381e+00 -1.93141e+00 3.78130e-01 -2.38217e+00 -2.49690e+00 1.76624e+00 +O 2.12630e+00 1.15841e-01 -5.95295e-01 -3.87768e-01 -1.05524e+00 2.43876e-02 +H 3.93086e-01 -2.08531e+00 7.42645e-01 8.79176e-01 1.43900e+00 -7.40095e-01 +H 1.66132e+00 -1.02669e+00 -1.75902e-01 5.89396e-01 9.16022e-01 -3.48668e-01 +H 2.87423e+00 1.02297e-02 -1.23569e+00 -5.32050e-01 7.79833e-01 1.15187e+00 +H 2.23800e+00 7.26437e-01 1.69669e-01 6.72179e-01 -3.11625e-01 -1.09367e+00 +H 1.59243e+00 -2.86999e+00 4.34261e-01 1.16113e+00 7.28823e-01 -7.60117e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.34169e+00 -1.85978e+00 4.93845e-01 8.51027e+00 -1.93200e+00 -2.82408e+00 +O 2.08252e+00 1.25262e-01 -5.66541e-01 -5.38847e-01 -1.09032e+00 2.28731e+00 +H 5.50293e-01 -1.76185e+00 7.98436e-01 -7.90009e+00 5.20237e-01 2.96039e+00 +H 1.79635e+00 -1.05694e+00 -3.99549e-02 -2.41324e-01 1.03732e+00 -4.30699e-01 +H 2.12633e+00 1.81172e-01 -1.51199e+00 8.80890e-01 9.26815e-01 -5.97870e-01 +H 2.62536e+00 6.27519e-01 7.87870e-02 -6.35856e-03 2.10442e-01 -1.69764e+00 +H 1.71898e+00 -2.75147e+00 3.63306e-01 -7.04548e-01 3.27497e-01 3.02590e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.26807e+00 -1.92603e+00 5.04085e-01 -9.12605e-01 -2.11260e+00 2.19744e+00 +O 2.22165e+00 1.06004e-01 -5.94465e-01 2.69874e+00 -1.57192e-01 3.29189e+00 +H 2.92316e-01 -1.89657e+00 6.92848e-01 1.05551e+00 6.72811e-02 -5.37242e-01 +H 1.66130e+00 -1.48560e+00 -2.63678e-01 5.71684e-01 1.42399e+00 -6.82042e-01 +H 1.91326e+00 2.62215e-01 -1.43480e+00 -8.23898e-01 1.12912e+00 -3.30799e+00 +H 3.09524e+00 6.10418e-01 -4.65496e-01 -2.01975e+00 -1.16969e+00 -4.81301e-01 +H 1.72262e+00 -2.74600e+00 8.34892e-01 -5.69673e-01 8.19050e-01 -4.80788e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.30338e+00 -1.86806e+00 5.79521e-01 -2.19218e+00 -1.36561e+00 1.02912e+00 +O 2.16708e+00 6.03697e-02 -6.85302e-01 -2.26131e+00 -1.94148e+00 2.14012e+00 +H 3.98169e-01 -2.30157e+00 8.34766e-01 1.95591e+00 1.92152e+00 -6.56661e-01 +H 1.60500e+00 -7.62320e-01 2.36758e-01 5.69911e-01 -9.93699e-01 -1.25880e+00 +H 1.55787e+00 6.37503e-01 -1.13501e+00 3.90243e-01 7.73932e-01 -5.59994e-01 +H 3.09773e+00 1.55021e-01 -7.63334e-01 1.13796e+00 8.00385e-01 -4.63568e-01 +H 1.89118e+00 -2.64660e+00 5.45968e-01 3.99467e-01 8.05012e-01 -2.30127e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.24348e+00 -1.87785e+00 5.92374e-01 -1.86295e+00 1.81212e+00 -8.78999e-01 +O 2.25656e+00 4.32315e-02 -6.23495e-01 2.55461e+00 -8.15962e-01 -8.50959e-01 +H 2.35724e-01 -1.93958e+00 5.11458e-01 1.82353e+00 -7.11971e-04 2.66710e-01 +H 1.68761e+00 -8.82275e-01 -1.55921e-01 1.31952e-01 -8.10889e-02 4.82807e-01 +H 1.88329e+00 8.38126e-01 -9.98199e-01 -8.81146e-01 4.19570e-01 -4.47975e-02 +H 3.16678e+00 -4.89505e-02 -1.08926e+00 -2.05374e+00 -2.51959e-01 1.26091e+00 +H 1.59136e+00 -2.68290e+00 2.27978e-01 2.87707e-01 -1.08191e+00 -2.35675e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.28126e+00 -1.82303e+00 5.86874e-01 1.62714e+00 6.16569e-01 7.90949e-01 +O 2.25657e+00 -3.01968e-03 -6.17110e-01 1.28184e+00 1.60319e+00 -3.20518e+00 +H 3.72595e-01 -1.60292e+00 5.72198e-01 -1.94478e+00 3.85415e-01 7.68367e-02 +H 1.86317e+00 -1.04589e+00 8.32343e-02 -4.85533e-01 3.74475e-02 -4.89945e-01 +H 1.69984e+00 7.62804e-01 -9.53507e-01 4.84253e-01 -1.24360e+00 1.04302e+00 +H 2.90131e+00 -9.13749e-02 -1.41805e+00 -1.28615e+00 -1.95157e-01 2.20026e+00 +H 1.39384e+00 -2.72057e+00 3.11744e-01 3.23052e-01 -1.20380e+00 -4.16061e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.27080e+00 -1.70296e+00 5.57309e-01 -4.76684e-01 -4.72318e+00 4.13622e+00 +O 2.28556e+00 -1.11500e-02 -6.55507e-01 -2.82535e+00 1.42018e+00 2.18033e+00 +H 3.62275e-01 -1.61790e+00 8.17137e-01 -1.25021e+00 -2.63769e-01 5.13982e-01 +H 1.46841e+00 -1.17485e+00 -1.58552e-01 2.00558e+00 3.41065e+00 -4.06781e+00 +H 1.61484e+00 7.37920e-01 -6.45478e-01 1.55144e+00 -9.77406e-01 -2.82113e-01 +H 2.72652e+00 2.14181e-02 -1.45818e+00 1.40882e+00 3.70366e-01 -2.67261e+00 +H 1.56057e+00 -2.64481e+00 4.38468e-01 -4.13790e-01 7.63023e-01 1.92258e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.22320e+00 -1.75952e+00 6.46731e-01 -4.54982e+00 4.85533e+00 -4.70416e-01 +O 2.27902e+00 -6.01072e-02 -7.53124e-01 -2.73189e-01 2.81546e+00 3.32496e+00 +H 2.77170e-01 -1.84604e+00 9.62199e-01 1.13693e+00 9.28408e-01 -7.03674e-01 +H 1.64893e+00 -8.40273e-01 8.91998e-02 4.42704e-01 -2.44981e-01 -5.08047e-01 +H 2.30694e+00 9.57864e-01 -7.99543e-01 -2.04618e-01 -2.25060e+00 3.93052e-01 +H 2.29035e+00 -3.70559e-01 -1.61208e+00 3.49518e-02 -1.13365e+00 -3.07711e+00 +H 1.56103e+00 -2.54315e+00 8.64306e-01 3.41311e+00 -4.96991e+00 1.04123e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.20419e+00 -1.69926e+00 6.42389e-01 -2.03040e+00 -4.89648e+00 3.47723e+00 +O 2.27885e+00 -1.28558e-01 -7.25225e-01 1.11616e-01 2.57566e-01 -7.55554e-01 +H 2.04280e-01 -1.97144e+00 9.02569e-01 3.07725e+00 1.41642e+00 -1.31019e+00 +H 1.63238e+00 -9.34028e-01 -1.81740e-01 7.14393e-01 3.60071e-01 8.52012e-01 +H 2.86460e+00 6.00003e-01 -4.04828e-01 -8.08074e-01 -8.12986e-01 -1.24355e-01 +H 2.03026e+00 -2.60360e-02 -1.65481e+00 3.11795e-01 3.53906e-01 3.83703e-03 +H 1.72809e+00 -2.53411e+00 1.11618e+00 -1.37652e+00 3.32152e+00 -2.14303e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.25563e+00 -1.59561e+00 7.19269e-01 -1.51218e-01 7.82401e-01 9.07294e-02 +O 2.27354e+00 -1.64721e-01 -8.10427e-01 -3.72744e+00 -1.15089e+00 -5.82051e+00 +H 4.40100e-01 -1.97926e+00 4.63383e-01 -1.74582e+00 -1.13760e+00 7.12453e-02 +H 1.65419e+00 -1.16142e+00 -1.43264e-01 9.83506e-01 1.02333e+00 1.35831e-01 +H 2.85466e+00 3.54903e-01 -3.79901e-01 3.22275e+00 2.93540e+00 2.38772e+00 +H 2.02054e+00 3.22393e-01 -1.70150e+00 7.80352e-01 -1.57195e+00 2.70581e+00 +H 1.80327e+00 -2.17990e+00 1.22861e+00 6.37931e-01 -8.80766e-01 4.29290e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.17900e+00 -1.60167e+00 7.99035e-01 -6.22570e-01 1.71554e+00 -1.41787e+00 +O 2.26701e+00 -1.65055e-01 -9.43407e-01 -1.06256e+00 -7.23611e-02 6.86266e-01 +H 4.68473e-01 -2.16764e+00 4.11012e-01 3.98748e-01 8.77963e-01 -2.34002e-01 +H 1.92493e+00 -9.14046e-01 1.15501e-01 -2.11669e+00 1.66528e-01 -1.33932e+00 +H 3.02723e+00 3.77081e-01 -7.01221e-01 3.98508e-02 4.44923e-01 -3.61240e-01 +H 1.54014e+00 4.08041e-01 -1.35103e+00 1.44304e+00 -9.05581e-01 9.00621e-01 +H 1.77382e+00 -2.21576e+00 1.13265e+00 1.92011e+00 -2.22699e+00 1.76551e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.16718e+00 -1.61378e+00 8.91632e-01 2.74887e+00 -8.16691e-01 7.70348e-01 +O 2.27938e+00 -1.17798e-01 -9.64166e-01 -3.02120e+00 -6.16394e+00 5.09491e-01 +H 5.26789e-01 -2.32276e+00 6.84789e-01 5.17373e-02 2.69944e-01 -4.00232e-01 +H 1.64492e+00 -1.07734e+00 6.53831e-02 -3.01530e-01 -1.46001e-01 2.01385e-01 +H 3.02680e+00 2.99007e-01 -7.44298e-01 4.06718e+00 3.23847e+00 1.04548e+00 +H 1.53770e+00 3.51751e-01 -1.21767e+00 -1.63244e+00 2.43891e+00 -1.01116e+00 +H 1.93945e+00 -2.07681e+00 1.41840e+00 -1.91264e+00 1.17932e+00 -1.11537e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.29832e+00 -1.57108e+00 8.75645e-01 -1.15460e+00 -1.14338e+00 -3.54414e-01 +O 2.16625e+00 -2.68293e-01 -9.92158e-01 4.50166e-01 3.80842e-01 -3.81622e-01 +H 5.85460e-01 -2.27650e+00 7.48270e-01 1.40287e+00 1.31380e+00 2.27873e-01 +H 1.69853e+00 -8.82334e-01 -1.58708e-01 3.13682e-03 1.00575e-01 6.14554e-02 +H 3.15132e+00 -1.45535e-01 -8.83835e-01 -1.51329e+00 2.58295e-01 -5.35057e-01 +H 1.68355e+00 3.69428e-01 -1.60453e+00 1.06045e+00 -9.98917e-01 1.23102e+00 +H 1.94887e+00 -1.91795e+00 1.51190e+00 -2.48787e-01 8.88803e-02 -2.49333e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.29661e+00 -1.49866e+00 8.18273e-01 -9.75512e-01 -3.52800e+00 2.39194e+00 +O 2.14363e+00 -2.63883e-01 -9.62847e-01 -3.65003e+00 3.02828e+00 -1.29835e+00 +H 5.87715e-01 -2.12547e+00 4.59097e-01 1.26470e+00 1.12501e+00 7.76015e-01 +H 1.60293e+00 -6.43260e-01 -8.25697e-02 1.91926e+00 -1.17302e+00 5.17572e-01 +H 3.06741e+00 -2.06501e-01 -1.15655e+00 1.28442e+00 -4.84855e-02 2.80712e-01 +H 1.66016e+00 5.96864e-01 -1.23402e+00 1.44140e+00 -1.69134e+00 1.75497e-01 +H 1.74584e+00 -2.05390e+00 1.62127e+00 -1.28414e+00 2.28748e+00 -2.84349e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.41989e+00 -1.55948e+00 8.75662e-01 1.59228e+00 -1.21671e+00 2.02472e+00 +O 2.11476e+00 -3.17025e-01 -9.29527e-01 1.87489e+00 -2.18947e-01 -2.26213e+00 +H 5.06560e-01 -1.87479e+00 7.11684e-01 9.06661e-01 -5.09661e-01 7.24478e-01 +H 1.86683e+00 -8.04465e-01 -2.33041e-02 -6.53814e-02 -1.06847e+00 8.91482e-01 +H 2.99857e+00 -4.35321e-01 -1.37690e+00 -1.11503e+00 8.27218e-02 7.54922e-01 +H 1.81912e+00 5.71051e-01 -1.01467e+00 -3.80906e-01 1.54823e+00 -1.78301e-01 +H 2.07197e+00 -2.11309e+00 1.49673e+00 -2.81242e+00 1.38294e+00 -1.95520e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.35644e+00 -1.56063e+00 8.55077e-01 -2.50282e-01 -1.07536e+00 1.64051e+00 +O 2.08619e+00 -2.76624e-01 -9.82866e-01 9.66685e-01 1.22386e+00 -6.04991e-01 +H 3.94619e-01 -1.65162e+00 9.17872e-01 7.01250e-02 -1.13167e-01 1.53393e-01 +H 1.69708e+00 -7.96963e-01 2.40453e-02 1.02259e+00 -8.36183e-01 -7.09647e-01 +H 2.63416e+00 -7.43156e-01 -1.72619e+00 -1.19868e+00 1.46391e+00 2.14477e+00 +H 2.34903e+00 6.79433e-01 -7.62598e-01 -4.82068e-02 -1.92340e+00 -1.12739e+00 +H 1.79368e+00 -2.09731e+00 1.59120e+00 -5.62158e-01 1.26024e+00 -1.49669e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.28700e+00 -1.54285e+00 9.22686e-01 1.17990e-01 9.08187e-01 -1.29940e+00 +O 2.13533e+00 -2.79884e-01 -9.97017e-01 1.31186e+00 1.24347e+00 -1.97513e-01 +H 7.48452e-01 -2.32534e+00 8.33733e-01 -4.65078e-01 -5.81567e-01 7.97915e-03 +H 1.84195e+00 -9.99584e-01 -2.51786e-01 -4.34340e-01 4.65891e-01 7.07366e-01 +H 2.53593e+00 -6.75362e-01 -1.78580e+00 -8.39949e-02 -1.72756e-01 -2.14650e-01 +H 2.75292e+00 4.76617e-01 -7.23972e-01 -1.22609e+00 -1.34097e+00 -7.23273e-02 +H 2.05327e+00 -1.78768e+00 1.41773e+00 7.79672e-01 -5.22309e-01 1.06845e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.31344e+00 -1.56813e+00 9.91049e-01 2.86579e+00 1.04833e+00 -2.21422e-01 +O 2.06632e+00 -2.49832e-01 -1.03352e+00 1.94179e+00 1.16831e+00 1.61636e+00 +H 5.49308e-01 -2.09021e+00 9.48316e-01 -1.89367e+00 -1.37834e+00 7.72062e-02 +H 1.59319e+00 -8.07615e-01 -2.21095e-01 8.57791e-01 1.75274e-01 7.70432e-01 +H 1.69009e+00 -2.50976e-01 -1.86867e+00 -1.81378e+00 -6.02537e-01 -2.78074e+00 +H 2.68530e+00 5.42889e-01 -1.07459e+00 -8.45086e-01 -1.25857e+00 1.29826e+00 +H 2.03106e+00 -2.11510e+00 1.42306e+00 -1.11281e+00 8.47534e-01 -7.60115e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.39205e+00 -1.48212e+00 9.30149e-01 -4.26351e+00 -2.66287e+00 -4.45924e-01 +O 2.09299e+00 -2.36364e-01 -9.90866e-01 3.81780e-01 -1.81166e+00 1.81141e+00 +H 4.61831e-01 -2.11287e+00 8.76099e-01 3.97381e+00 2.55591e+00 4.11682e-01 +H 1.73624e+00 -9.03426e-01 -2.05263e-01 8.15377e-01 3.65057e-01 1.57129e+00 +H 1.57747e+00 -2.91347e-01 -1.72587e+00 -2.47757e+00 -3.04540e-01 -3.70679e+00 +H 2.63678e+00 5.09434e-01 -1.07027e+00 1.60895e+00 1.82155e+00 7.47252e-01 +H 1.93365e+00 -1.83909e+00 1.65490e+00 -3.87938e-02 3.66398e-02 -3.88904e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.37411e+00 -1.49245e+00 9.18103e-01 -2.68941e+00 1.31766e+00 1.95897e+00 +O 2.16201e+00 -3.70078e-01 -1.10470e+00 -7.69089e+00 -3.80103e+00 -2.33727e+00 +H 6.49559e-01 -2.02824e+00 8.61695e-01 -3.55358e+00 -2.30542e+00 -6.68197e-01 +H 1.67886e+00 -1.08597e+00 1.57938e-01 2.15329e+00 2.52633e+00 -4.93113e+00 +H 1.38348e+00 9.34279e-02 -1.61676e+00 2.58305e+00 -1.06911e+00 1.35570e+00 +H 2.79707e+00 1.97693e-01 -9.48427e-01 5.14525e+00 5.03129e+00 8.74153e-01 +H 1.92533e+00 -1.80882e+00 1.53331e+00 4.05229e+00 -1.69966e+00 3.74784e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.26863e+00 -1.42194e+00 9.48745e-01 -1.77374e-01 -3.71859e+00 1.87795e-01 +O 2.21096e+00 -3.97825e-01 -1.02301e+00 -9.14343e-01 1.94475e-01 -1.10478e+00 +H 4.56664e-01 -2.00691e+00 5.93300e-01 2.56369e+00 1.37539e+00 1.69417e+00 +H 1.74963e+00 -9.52225e-01 -1.67858e-01 7.06616e-01 9.30669e-02 1.31036e+00 +H 1.67185e+00 3.10380e-01 -1.38295e+00 -7.18406e-01 1.57387e-01 -1.21629e-01 +H 3.09560e+00 -6.71062e-02 -1.12530e+00 1.27799e+00 -2.71040e-01 5.10586e-01 +H 1.93026e+00 -2.05448e+00 1.55802e+00 -2.73812e+00 2.16926e+00 -2.47649e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.25013e+00 -1.45050e+00 8.62766e-01 -5.93227e+00 -4.97905e-01 -3.44125e+00 +O 2.23303e+00 -4.11444e-01 -1.05914e+00 1.74920e+00 1.26676e+00 -4.72288e-02 +H 4.55470e-01 -1.98418e+00 5.26506e-01 1.70905e+00 7.92996e-01 9.14156e-01 +H 1.73272e+00 -9.46006e-01 2.05099e-01 1.18396e+00 1.46072e+00 -2.64977e+00 +H 1.80825e+00 3.12475e-01 -1.55706e+00 6.11688e-02 -3.80509e-01 2.30800e-01 +H 3.17694e+00 -8.91668e-02 -9.46134e-01 -1.39256e+00 -5.85887e-01 -3.77665e-01 +H 1.66687e+00 -1.67681e+00 1.59975e+00 2.62147e+00 -2.05624e+00 5.37097e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.20532e+00 -1.48430e+00 9.42171e-01 9.58956e-01 7.08261e-01 2.78531e-01 +O 2.25219e+00 -3.66083e-01 -1.03693e+00 2.24298e+00 -2.65992e-01 -1.60640e-01 +H 4.81764e-01 -2.03148e+00 6.49987e-01 -3.55075e-01 -6.24591e-01 3.01160e-01 +H 1.80214e+00 -7.02214e-01 -1.81427e-01 3.14515e-01 -1.08657e+00 8.32348e-01 +H 1.82753e+00 4.87576e-01 -1.22298e+00 8.47286e-01 3.93344e-01 -4.50258e-01 +H 3.31245e+00 -4.33733e-01 -1.03697e+00 -3.32166e+00 7.34914e-01 1.70937e-02 +H 1.64911e+00 -1.84991e+00 1.73901e+00 -6.86995e-01 1.40672e-01 -8.18281e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.17938e+00 -1.42524e+00 9.17571e-01 3.67665e+00 3.29778e+00 6.83023e-01 +O 2.25157e+00 -3.45677e-01 -1.04561e+00 2.42525e+00 2.09617e+00 1.11121e+00 +H 5.39281e-01 -2.07224e+00 9.82854e-01 -2.14154e+00 -2.30983e+00 4.61671e-01 +H 1.79239e+00 -9.06304e-01 -1.88035e-01 9.01587e-02 2.60003e-01 -3.34323e-01 +H 2.16858e+00 7.13633e-01 -8.14238e-01 5.57040e-01 -3.65808e+00 -9.27254e-01 +H 3.28731e+00 -6.11010e-01 -1.16805e+00 -3.39337e+00 1.09928e+00 4.46572e-01 +H 1.63709e+00 -1.21566e+00 1.78758e+00 -1.21417e+00 -7.85349e-01 -1.44090e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.25252e+00 -1.43326e+00 7.99380e-01 2.73355e-01 -8.40567e-01 1.39787e+00 +O 2.17314e+00 -3.29095e-01 -1.00633e+00 -4.81912e-02 -5.64885e-01 -2.20937e+00 +H 4.62954e-01 -1.97187e+00 8.50705e-01 -5.02930e-01 -1.83048e-01 -4.39388e-02 +H 1.60907e+00 -8.67000e-01 -3.22117e-01 6.56223e-01 -1.29854e+00 1.51629e+00 +H 2.04600e+00 5.68866e-01 -9.23033e-01 -1.27897e+00 3.64562e+00 4.28543e-01 +H 3.07778e+00 -3.56359e-01 -1.26886e+00 1.49841e+00 -1.41445e+00 -1.33987e-01 +H 1.88032e+00 -1.83820e+00 1.45565e+00 -5.97730e-01 6.55747e-01 -9.55493e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.28644e+00 -1.48449e+00 9.23531e-01 4.23915e+00 2.56027e+00 4.09576e+00 +O 2.10963e+00 -3.59698e-01 -9.92373e-01 4.21314e-01 -3.33599e-01 -5.70271e-01 +H 6.21366e-01 -2.03675e+00 7.62028e-01 -4.68429e+00 -3.61333e+00 -1.79935e+00 +H 1.81855e+00 -1.01224e+00 1.77428e-01 2.33177e-01 2.54143e-01 -1.30946e+00 +H 2.53602e+00 4.86302e-01 -9.35131e-01 9.58373e-02 1.18225e+00 4.84101e-01 +H 2.59822e+00 -7.31423e-01 -1.74159e+00 -2.75105e-01 -6.26300e-01 5.21556e-02 +H 1.70543e+00 -1.76680e+00 1.77616e+00 -3.02253e-02 5.76528e-01 -9.52905e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.34486e+00 -1.42885e+00 9.44494e-01 5.12880e-01 -2.42838e+00 2.01784e+00 +O 2.14507e+00 -2.99608e-01 -1.10261e+00 -1.76323e+00 3.78674e+00 3.97102e+00 +H 7.83791e-01 -2.22241e+00 8.02389e-01 -2.74875e-01 8.42401e-01 -5.77197e-01 +H 1.74745e+00 -7.86988e-01 -2.00711e-01 5.26442e-01 -9.20882e-01 -4.04377e-01 +H 2.61186e+00 5.00381e-01 -6.79790e-01 -6.28098e-01 -1.26060e+00 -1.36763e+00 +H 2.70505e+00 -7.43275e-01 -1.67236e+00 2.12948e+00 -1.85995e+00 -1.89296e+00 +H 1.87426e+00 -1.86861e+00 1.71415e+00 -5.02642e-01 1.84065e+00 -1.74656e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.33747e+00 -1.57135e+00 9.51560e-01 -3.02786e+00 -3.29841e+00 -3.85589e-01 +O 2.05861e+00 -2.04943e-01 -1.05959e+00 -8.14714e-01 -1.03054e+00 -2.94200e+00 +H 7.95955e-01 -2.51018e+00 1.04343e+00 1.69135e+00 3.74385e+00 -5.66986e-01 +H 1.70013e+00 -5.26336e-01 -2.55554e-01 -1.43777e+00 -1.93048e+00 2.95997e+00 +H 2.54573e+00 5.71865e-01 -9.69117e-01 1.85046e+00 2.27130e+00 -2.49000e-01 +H 2.31567e+00 -8.98773e-01 -1.69909e+00 2.47512e-01 4.96304e-01 2.02395e-01 +H 2.13776e+00 -1.82043e+00 1.36875e+00 1.49102e+00 -2.52000e-01 9.81083e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.39750e+00 -1.64768e+00 9.46603e-01 -1.51905e-01 -3.39074e-01 6.59750e-01 +O 2.01352e+00 -1.62845e-01 -1.05783e+00 4.76442e-01 -1.51030e+00 -5.65462e+00 +H 5.22652e-01 -1.79701e+00 1.36713e+00 8.62789e-01 4.30674e-02 -2.43893e-01 +H 1.60420e+00 -4.85313e-01 -2.80533e-01 -9.87149e-01 -1.80116e+00 3.02304e+00 +H 2.72845e+00 4.46897e-01 -9.30118e-01 1.03037e+00 6.20077e-01 1.10881e-01 +H 2.16711e+00 -9.03785e-01 -1.82374e+00 -3.59010e-01 2.43421e+00 2.69379e+00 +H 2.06097e+00 -2.11003e+00 1.51442e+00 -8.71604e-01 5.53250e-01 -5.88954e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.40411e+00 -1.65290e+00 9.60432e-01 -1.28776e+00 3.87935e+00 -2.76807e+00 +O 2.03091e+00 -7.11395e-02 -1.02304e+00 -2.22513e+00 -4.20623e+00 4.81707e-01 +H 6.87604e-01 -1.36310e+00 1.51796e+00 -6.54189e-01 5.86450e-01 7.31826e-02 +H 1.76474e+00 -9.02895e-01 -1.90303e-01 4.06635e-01 1.04399e+00 -7.02390e-01 +H 2.48101e+00 6.49998e-01 -6.45549e-01 1.44694e+00 1.68122e+00 2.31117e-01 +H 2.25670e+00 -3.99521e-01 -1.93152e+00 1.65231e-01 7.31410e-01 1.12370e+00 +H 1.71959e+00 -2.37602e+00 1.38698e+00 2.14831e+00 -3.71617e+00 1.56081e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.43803e+00 -1.81851e+00 8.58713e-01 -1.11221e-01 1.76173e+00 1.42952e+00 +O 2.01941e+00 -1.12307e-01 -9.89107e-01 -4.79348e+00 -2.91042e+00 4.38444e+00 +H 1.33051e+00 -1.25588e+00 1.70086e+00 1.60266e-01 -1.33414e+00 -1.69236e+00 +H 1.76290e+00 -9.86199e-01 -1.60085e-01 3.65537e-01 4.37158e-01 -1.89965e-01 +H 2.17659e+00 7.52404e-01 -7.42937e-01 4.67088e-01 3.06438e+00 1.17707e+00 +H 2.57836e+00 -3.60239e-01 -1.62098e+00 3.82704e+00 -1.81673e+00 -4.39378e+00 +H 1.60643e+00 -2.74105e+00 1.16327e+00 8.46938e-02 7.98079e-01 -7.14982e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.54408e+00 -1.68417e+00 8.37539e-01 1.90707e-01 -1.35847e-01 -1.70225e-01 +O 1.85378e+00 -9.84410e-02 -9.31526e-01 2.64776e+00 4.39285e+00 -8.03255e-01 +H 1.62358e+00 -1.58624e+00 1.78770e+00 -5.06896e-02 2.36129e-01 4.75271e-01 +H 1.81381e+00 -7.00094e-01 3.46755e-02 6.07819e-02 -5.84215e-01 -6.21576e-01 +H 2.36038e+00 9.36033e-01 -8.89071e-01 -2.20510e+00 -4.42585e+00 2.70120e-02 +H 2.26724e+00 -5.28055e-01 -1.73562e+00 -5.56320e-01 3.04683e-01 1.21210e+00 +H 1.91869e+00 -2.55809e+00 6.37271e-01 -8.71488e-02 2.12293e-01 -1.19295e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.56658e+00 -1.67472e+00 6.83042e-01 -1.90916e+00 -1.39893e+00 3.62606e+00 +O 1.84014e+00 -9.89587e-02 -8.38399e-01 1.65034e+00 2.55406e+00 -2.65161e+00 +H 1.51062e+00 -1.34058e+00 1.55994e+00 3.85649e-02 -8.38532e-01 2.14012e+00 +H 1.56583e+00 -8.58776e-01 1.78418e-01 9.03168e-01 1.64142e+00 -3.99090e+00 +H 2.12227e+00 8.33431e-01 -6.01234e-01 -2.88606e-01 -1.44716e+00 -9.68269e-01 +H 2.35140e+00 -4.19445e-01 -1.67635e+00 -1.25240e+00 1.11903e+00 2.24829e+00 +H 1.87674e+00 -2.53866e+00 5.27152e-01 8.58085e-01 -1.62999e+00 -4.03665e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.57580e+00 -1.76152e+00 6.85007e-01 -1.00106e+00 2.22261e+00 1.94217e+00 +O 1.83524e+00 -1.36209e-01 -8.56388e-01 -2.51804e+00 -2.66631e+00 -7.25944e-01 +H 1.32685e+00 -1.49617e+00 1.58437e+00 3.80231e-02 -1.12367e+00 1.43630e-01 +H 1.79684e+00 -7.71680e-01 9.27120e-02 3.92754e-01 -2.21043e+00 -1.55494e+00 +H 2.01217e+00 6.50535e-01 -5.12991e-01 5.49522e-01 6.52322e+00 2.49628e+00 +H 2.47142e+00 -1.40687e-01 -1.52343e+00 2.03811e+00 -1.26137e+00 -2.31121e+00 +H 1.79871e+00 -2.66049e+00 5.46155e-01 5.00484e-01 -1.48404e+00 9.95934e-03 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.66742e+00 -1.72412e+00 6.90295e-01 -1.48199e+00 9.43990e-01 2.54828e+00 +O 1.85209e+00 -1.17760e-01 -8.15495e-01 -1.29639e-01 1.07379e+00 -1.38290e+00 +H 1.11007e+00 -1.45217e+00 1.47504e+00 9.19617e-01 -1.60370e+00 -6.34062e-01 +H 1.40737e+00 -1.09181e+00 -9.32234e-02 9.75698e-01 6.50718e-01 -7.79017e-01 +H 1.73472e+00 8.29227e-01 -5.27029e-01 3.96045e-01 -1.22392e+00 -1.46677e+00 +H 2.12879e+00 -3.61825e-01 -1.74321e+00 -4.94076e-01 1.52892e+00 1.24198e+00 +H 1.94891e+00 -2.60594e+00 5.00656e-01 -1.85440e-01 -1.36972e+00 4.72340e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.65665e+00 -1.79431e+00 7.52748e-01 -1.14503e+00 2.48690e+00 -7.35243e-02 +O 1.87330e+00 3.75368e-03 -8.27629e-01 -1.15740e+00 2.05831e+00 -6.23218e-02 +H 7.04037e-01 -1.81692e+00 9.86162e-01 4.91116e-01 -3.68144e-01 -5.16951e-02 +H 1.79838e+00 -1.15608e+00 -1.22714e-01 -2.64202e-01 8.97150e-01 5.75151e-01 +H 1.32952e+00 8.63704e-01 -5.26272e-01 1.91471e+00 -2.80008e+00 -1.45630e+00 +H 2.13677e+00 1.57889e-02 -1.78466e+00 -6.01099e-01 4.79298e-01 1.21128e+00 +H 2.00811e+00 -2.63193e+00 5.86988e-01 7.61910e-01 -2.75353e+00 -1.42615e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.61867e+00 -1.83126e+00 7.31213e-01 -1.00320e+00 -3.04621e+00 4.46165e-01 +O 1.86146e+00 4.65122e-02 -7.81031e-01 -2.35391e-01 1.25815e+00 -1.03442e+00 +H 6.29768e-01 -1.96303e+00 6.24368e-01 1.17528e+00 -6.79540e-02 4.34069e-01 +H 1.82140e+00 -1.07668e+00 2.75070e-02 6.60854e-01 1.36780e-02 -5.08365e-01 +H 1.53897e+00 9.24723e-01 -5.12132e-01 1.15598e-01 -3.93704e-01 5.89561e-01 +H 1.92897e+00 1.99343e-01 -1.74806e+00 1.87616e-01 -8.51099e-01 5.30387e-01 +H 2.04937e+00 -2.79817e+00 7.52669e-01 -9.00794e-01 3.08709e+00 -4.57341e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.66204e+00 -1.91925e+00 6.82626e-01 9.16523e-01 2.92217e-01 -4.76263e-01 +O 1.88101e+00 8.41163e-02 -7.89431e-01 -1.57478e-01 -2.47101e+00 -2.99517e+00 +H 7.68675e-01 -2.20696e+00 8.35142e-01 -6.95639e-01 -5.59250e-01 3.70980e-01 +H 1.66562e+00 -1.01911e+00 -1.47121e-01 9.73359e-01 2.52656e-01 1.05734e+00 +H 1.73980e+00 1.00556e+00 -6.80718e-01 -3.99885e-01 1.50141e+00 1.32275e+00 +H 1.74888e+00 1.26858e-02 -1.79130e+00 3.69012e-01 -4.03536e-01 1.76457e+00 +H 2.32980e+00 -2.57886e+00 1.05526e+00 -1.00585e+00 1.38755e+00 -1.04410e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.60188e+00 -1.95876e+00 6.94828e-01 1.18918e+00 1.44458e+00 -7.06927e-01 +O 1.89000e+00 1.30988e-01 -7.76822e-01 -1.14890e+00 7.47934e-01 9.09045e-01 +H 9.19497e-01 -2.60381e+00 8.23804e-01 -2.80799e-01 -8.36750e-01 2.75867e-01 +H 1.40774e+00 -7.90797e-01 -2.46804e-01 1.82445e+00 1.33636e+00 7.98511e-01 +H 1.84028e+00 1.14997e+00 -4.83467e-01 -2.34723e-01 -3.26110e+00 -3.11202e-01 +H 1.51351e+00 8.12015e-02 -1.66621e+00 1.29259e-01 3.26497e-01 -5.65930e-01 +H 2.50421e+00 -2.29305e+00 9.47646e-01 -1.47850e+00 2.42514e-01 -3.99367e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.52360e+00 -1.94844e+00 6.79371e-01 8.67371e-01 2.58463e+00 -3.56642e+00 +O 1.93040e+00 1.26624e-01 -7.81390e-01 -3.69681e-01 -5.92097e+00 1.46918e+00 +H 6.76239e-01 -2.13999e+00 9.63943e-01 -2.29163e+00 -1.20494e+00 1.68032e+00 +H 1.46393e+00 -7.97466e-01 -1.72777e-01 2.00436e+00 4.19093e-01 -4.52245e-01 +H 1.89533e+00 7.96366e-01 -1.57676e-01 -3.65639e-01 3.36299e+00 8.64164e-01 +H 1.66758e+00 8.26462e-02 -1.68651e+00 -5.66285e-01 1.24379e+00 -1.17280e+00 +H 2.25500e+00 -2.17420e+00 1.21830e+00 7.21553e-01 -4.84611e-01 1.17780e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.59281e+00 -2.03318e+00 6.32483e-01 1.71162e+00 2.03163e+00 -2.34081e+00 +O 2.00216e+00 1.28647e-01 -8.28737e-01 1.75352e+00 -1.83712e+00 3.09538e+00 +H 6.83292e-01 -1.87775e+00 7.96113e-01 -2.09900e+00 -3.00795e-01 8.92765e-01 +H 1.86359e+00 -1.07986e+00 1.54946e-01 8.59306e-02 -8.00022e-01 -3.71617e-01 +H 1.91443e+00 9.73131e-01 -4.08585e-01 -2.49829e-01 9.58035e-01 -7.68046e-02 +H 1.48701e+00 4.43622e-02 -1.58268e+00 -1.59058e+00 2.22300e-01 -2.31897e+00 +H 2.10285e+00 -2.13925e+00 1.42990e+00 3.88352e-01 -2.74072e-01 1.12003e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.49373e+00 -1.86870e+00 7.19313e-01 -2.13022e+00 -7.10056e-01 1.16197e+00 +O 1.96388e+00 7.95931e-02 -8.33451e-01 -2.07916e+00 1.61833e+00 -8.24029e-01 +H 6.10960e-01 -2.20217e+00 1.23034e+00 3.61926e+00 9.50084e-01 -1.62524e+00 +H 1.67961e+00 -6.97234e-01 -2.20788e-01 -1.94074e-02 -2.54714e-01 1.17973e+00 +H 1.40621e+00 9.65808e-01 -6.35455e-01 1.59156e+00 -2.71517e+00 -6.54069e-01 +H 1.69813e+00 -2.88444e-01 -1.72843e+00 3.91348e-01 9.91396e-01 6.78789e-01 +H 2.32997e+00 -2.28091e+00 1.04716e+00 -1.37344e+00 1.19993e-01 8.28214e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.48787e+00 -1.87984e+00 6.82519e-01 8.06214e+00 1.91774e+00 -6.34759e-01 +O 1.99138e+00 3.59367e-03 -7.90620e-01 1.23098e-01 4.16555e-01 -8.67784e-01 +H 7.44415e-01 -2.30819e+00 8.70789e-01 -5.13376e+00 -2.89342e+00 1.15502e+00 +H 1.76943e+00 -8.91083e-01 -1.17593e-01 -3.26780e-01 -2.18409e-01 -7.60127e-01 +H 1.73335e+00 8.34427e-01 -3.07537e-01 3.99421e-01 -6.57902e-01 -1.34573e+00 +H 2.13051e+00 3.92201e-02 -1.82717e+00 -6.46639e-01 3.91582e-02 3.18662e+00 +H 2.31435e+00 -2.43124e+00 9.80897e-01 -2.47743e+00 1.39633e+00 -7.33312e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.58118e+00 -1.85900e+00 5.82492e-01 -3.07028e+00 -1.34294e+00 -9.00875e-01 +O 1.95680e+00 4.01332e-03 -7.27990e-01 -7.91396e-01 -6.73413e-01 7.75021e-01 +H 7.16562e-01 -2.38870e+00 4.21574e-01 2.18977e+00 7.48040e-01 8.07538e-01 +H 1.61661e+00 -9.99112e-01 -4.37586e-01 7.98899e-01 7.64537e-01 1.38213e+00 +H 1.45168e+00 7.69045e-01 -3.55210e-01 7.12393e-01 -4.31304e-01 -1.18066e+00 +H 2.41011e+00 -4.90624e-02 -1.56478e+00 7.07704e-02 1.32110e+00 -8.86285e-01 +H 2.30743e+00 -2.47259e+00 7.24150e-01 8.98241e-02 -3.85952e-01 3.24812e-03 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.53928e+00 -1.83084e+00 5.20977e-01 4.46579e-01 4.45705e-01 -1.23598e+00 +O 1.94553e+00 6.26752e-02 -6.51950e-01 2.29494e+00 -4.56895e-01 -2.30145e+00 +H 7.11582e-01 -2.29460e+00 3.23108e-01 3.42257e-01 -6.18566e-01 2.07471e-01 +H 1.96934e+00 -1.16961e+00 -4.49968e-01 -1.51748e+00 1.32138e+00 1.73183e+00 +H 1.20547e+00 5.62915e-01 -3.37777e-01 -8.14007e-01 4.63486e-01 2.30304e-01 +H 2.33009e+00 4.50925e-01 -1.47695e+00 -6.21129e-01 -2.07764e-01 9.20960e-01 +H 2.26373e+00 -2.37680e+00 8.29854e-01 -1.31230e-01 -9.47370e-01 4.46884e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.59126e+00 -1.86509e+00 4.95756e-01 -3.47526e-01 -3.30713e+00 1.94056e+00 +O 1.94225e+00 7.62375e-02 -5.59501e-01 5.35444e-01 6.54724e-01 -2.07920e+00 +H 9.49632e-01 -2.60653e+00 3.12918e-01 1.08871e+00 8.95414e-01 3.26982e-01 +H 1.70855e+00 -9.94284e-01 -1.41314e-01 4.96366e-01 4.92910e-01 -7.31933e-01 +H 1.29985e+00 6.01122e-01 -6.19134e-02 -3.09701e-02 8.26411e-01 -9.07035e-01 +H 1.99159e+00 2.00051e-01 -1.56897e+00 -5.85286e-01 3.04903e-01 2.29344e+00 +H 2.37027e+00 -2.14029e+00 1.05336e+00 -1.15669e+00 1.32689e-01 -8.42726e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.60455e+00 -1.93673e+00 4.60147e-01 1.51775e-01 2.57442e+00 1.43376e+00 +O 1.82377e+00 1.41646e-01 -5.79342e-01 -2.50842e+00 1.10111e+00 1.95836e+00 +H 1.33599e+00 -2.65456e+00 -3.11415e-02 -1.13523e+00 -2.89101e+00 -1.72911e+00 +H 1.54417e+00 -8.25047e-01 -1.87336e-01 1.41011e+00 -1.45165e+00 4.79719e-02 +H 1.32718e+00 7.97162e-01 -6.34706e-02 1.99621e-01 3.01088e-01 -2.86765e-01 +H 2.38756e+00 5.51982e-01 -1.19055e+00 1.47893e+00 3.91473e-01 -1.65870e+00 +H 2.44647e+00 -2.15523e+00 8.63122e-01 4.03279e-01 -2.54161e-02 2.34505e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.76144e+00 -1.99282e+00 3.74237e-01 -8.26711e-01 6.44769e-01 4.20610e-01 +O 1.69567e+00 1.73416e-01 -5.27182e-01 -4.33268e+00 7.16309e-01 3.14150e+00 +H 1.71891e+00 -2.80002e+00 -1.07195e-01 -2.88858e-01 -1.16710e+00 -9.56678e-01 +H 1.59337e+00 -9.55727e-01 -1.16997e-01 6.79922e-01 1.54239e-01 1.91181e-02 +H 1.29732e+00 9.57758e-01 -1.60483e-02 9.66344e-01 -1.64156e+00 -1.21644e+00 +H 2.40091e+00 4.10600e-01 -1.03990e+00 3.00152e+00 1.21838e+00 -2.14836e+00 +H 2.49654e+00 -2.04916e+00 9.69990e-01 8.00414e-01 7.49595e-02 7.40183e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.74319e+00 -1.97565e+00 3.24320e-01 -1.22019e+00 -2.23656e-01 -1.18309e+00 +O 1.66516e+00 1.60398e-01 -4.85104e-01 -1.62742e+00 2.62847e+00 1.15398e-02 +H 1.53308e+00 -2.56243e+00 -4.11345e-01 -7.14542e-01 9.63604e-02 -4.56884e-01 +H 1.86652e+00 -7.99020e-01 -1.01839e-01 1.09785e-01 -1.16049e+00 1.02864e+00 +H 1.28223e+00 9.57247e-01 -8.10330e-02 -6.41905e-01 -7.92706e-01 1.22326e+00 +H 2.16768e+00 5.96520e-01 -1.12541e+00 2.12260e+00 1.71683e-01 -2.36779e+00 +H 2.38764e+00 -2.50482e+00 7.29104e-01 1.97162e+00 -7.19642e-01 1.74440e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.72737e+00 -1.98323e+00 3.57915e-01 4.08612e+00 -2.03013e+00 2.34560e+00 +O 1.68031e+00 1.72745e-01 -4.11217e-01 -2.90505e-01 -9.83833e-03 -5.53194e-03 +H 1.10898e+00 -2.55349e+00 -1.74951e-02 -2.19580e+00 -1.27361e+00 -1.30369e+00 +H 1.81659e+00 -8.73097e-01 2.64670e-02 -2.42174e-01 1.11534e-01 -2.86449e-01 +H 1.16696e+00 8.41241e-01 6.10166e-02 3.67611e-01 3.22760e-01 -2.28136e-01 +H 2.33398e+00 4.58163e-01 -1.04957e+00 8.80102e-02 7.56836e-01 -1.20303e-01 +H 2.52253e+00 -2.61952e+00 5.66712e-01 -1.81336e+00 2.12249e+00 -4.01624e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.84780e+00 -1.99407e+00 3.96155e-01 -1.22735e+00 -2.93601e+00 -1.05695e+00 +O 1.65807e+00 1.81279e-01 -4.44040e-01 -9.69851e-01 3.91402e+00 1.51681e-01 +H 1.18938e+00 -2.67607e+00 -5.62573e-02 2.18401e+00 1.77568e+00 1.49671e+00 +H 1.80643e+00 -8.21396e-01 -1.96962e-01 6.84863e-01 -9.72010e-01 9.15719e-01 +H 1.14202e+00 7.46909e-01 2.13625e-01 5.11929e-01 -1.40673e+00 -8.30503e-01 +H 2.37110e+00 7.94255e-01 -7.31601e-01 -3.00746e-02 -9.50676e-01 -1.39711e-01 +H 2.66207e+00 -2.48753e+00 6.88509e-01 -1.15364e+00 5.75744e-01 -5.36920e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.86747e+00 -2.05163e+00 2.80954e-01 -7.74275e-01 -5.95980e-01 5.20528e-02 +O 1.57939e+00 3.00424e-01 -4.37774e-01 -1.80927e+00 -3.24803e+00 -7.34764e-01 +H 1.20876e+00 -2.77782e+00 2.59754e-01 5.16471e-01 5.22506e-01 2.41171e-02 +H 1.46146e+00 -7.63628e-01 -3.58269e-02 1.85469e+00 4.89687e-01 -5.48412e-01 +H 1.17510e+00 9.01922e-01 1.20747e-01 -2.27891e+00 2.07365e+00 2.02208e+00 +H 2.41616e+00 6.82709e-01 -5.22032e-01 3.03525e+00 2.11115e-01 -6.61227e-01 +H 2.73653e+00 -2.45886e+00 4.79326e-01 -5.43960e-01 5.47049e-01 -1.53927e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.84799e+00 -2.20281e+00 1.98526e-01 6.46832e-03 1.44590e+00 1.31724e+00 +O 1.62122e+00 3.27320e-01 -3.75711e-01 2.97649e+00 -5.13021e-01 -9.74927e-01 +H 1.07835e+00 -2.31896e+00 7.85439e-01 -2.38377e-01 -4.67498e-01 -3.76415e-01 +H 1.67418e+00 -8.18048e-01 -8.25205e-02 8.86527e-01 6.13992e-01 -4.20725e-01 +H 1.02661e+00 8.16193e-01 2.00202e-01 8.92940e-02 6.58486e-01 1.83651e-01 +H 2.53604e+00 8.52535e-01 -6.43313e-01 -3.42397e+00 -1.88862e+00 1.25872e+00 +H 2.56944e+00 -2.34897e+00 8.65257e-01 -2.96404e-01 1.50725e-01 -9.87609e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.90556e+00 -2.12574e+00 1.14221e-01 9.20298e+00 1.89722e+00 -2.05385e+00 +O 1.59102e+00 2.77487e-01 -3.36793e-01 -1.10699e+00 -3.14362e-01 1.27688e+00 +H 1.19233e+00 -2.42320e+00 4.52798e-01 -8.65635e+00 -3.99878e+00 3.68231e+00 +H 1.78395e+00 -1.12823e+00 3.72063e-02 4.03211e-01 1.69336e+00 -7.02643e-01 +H 1.01790e+00 8.15263e-01 2.57293e-01 7.31012e-01 -2.18306e-01 -8.06279e-01 +H 2.13834e+00 8.45302e-01 -8.71872e-01 2.50451e-01 4.36082e-01 -2.23012e-01 +H 2.64038e+00 -2.36952e+00 7.64509e-01 -8.24168e-01 5.04860e-01 -1.17335e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.87839e+00 -2.07750e+00 1.42343e-01 -1.00471e+00 -8.10363e+00 2.97099e-01 +O 1.57337e+00 3.39813e-01 -2.37531e-01 3.73823e+00 -1.38977e+00 -3.38497e+00 +H 1.02419e+00 -2.77011e+00 -1.74386e-02 3.31068e+00 3.05172e+00 7.53109e-01 +H 1.85171e+00 -1.15435e+00 1.08525e-01 -1.18476e+00 4.79320e+00 -5.05939e-01 +H 8.45062e-01 8.34871e-01 -1.94353e-02 -2.88096e+00 2.04425e+00 8.91528e-01 +H 1.84148e+00 6.21099e-01 -1.19076e+00 -7.34216e-01 -5.84654e-01 2.51202e+00 +H 2.67050e+00 -2.45527e+00 6.18887e-01 -1.24426e+00 1.88852e-01 -5.62823e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.86497e+00 -2.18380e+00 8.90827e-02 4.24022e+00 1.49164e+00 2.66248e+00 +O 1.64884e+00 3.04577e-01 -2.10662e-01 -1.14351e+00 1.11263e+00 2.22106e+00 +H 1.14496e+00 -2.75010e+00 -6.11807e-02 -2.18024e+00 -1.06150e+00 -1.90862e-01 +H 1.82750e+00 -1.14445e+00 1.50527e-01 -1.39256e+00 6.53874e-01 -1.33356e+00 +H 1.10079e+00 9.75952e-01 3.54902e-01 1.47386e+00 -1.78837e+00 -1.65651e+00 +H 1.47211e+00 4.91281e-01 -1.13445e+00 -1.19437e-01 2.35408e-01 -2.77787e-01 +H 2.36491e+00 -2.37989e+00 9.46114e-01 -8.78401e-01 -6.43607e-01 -1.42492e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.98932e+00 -2.08759e+00 4.12936e-02 3.18128e+00 3.80312e+00 3.64725e+00 +O 1.53584e+00 2.86376e-01 -1.92843e-01 -1.01723e+00 2.12667e+00 4.74776e+00 +H 1.48715e+00 -2.55551e+00 -5.22835e-01 -2.82938e+00 -3.50336e+00 -2.61333e+00 +H 1.74623e+00 -8.38184e-01 -1.85866e-01 -3.27813e-02 -3.05248e-01 3.13956e-01 +H 1.26046e+00 6.62896e-01 8.30527e-01 1.16151e+00 -1.61780e+00 -4.19342e+00 +H 1.18863e+00 9.53599e-01 -8.10341e-01 1.11216e-01 -6.66773e-01 -3.07909e-01 +H 2.14509e+00 -2.44670e+00 9.56855e-01 -5.74651e-01 1.63349e-01 -1.59431e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.03683e+00 -2.13171e+00 -7.58792e-03 -2.75532e+00 -1.00860e+00 -2.70668e+00 +O 1.54456e+00 3.65411e-01 -1.21559e-01 2.08657e+00 -1.64165e+00 -4.24007e+00 +H 1.34368e+00 -2.69940e+00 -5.84809e-01 2.38474e+00 1.62502e+00 1.83827e+00 +H 1.67873e+00 -6.74685e-01 -2.06743e-01 1.25400e-01 -9.53346e-01 2.13695e+00 +H 1.05554e+00 9.06743e-01 4.15730e-01 -2.07860e+00 1.45050e+00 3.59033e+00 +H 1.15581e+00 5.58797e-01 -9.80800e-01 1.67330e-01 5.14869e-01 -9.94203e-01 +H 1.97836e+00 -2.53892e+00 8.62145e-01 6.98767e-02 1.31247e-02 3.75454e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.03236e+00 -2.14412e+00 -2.45333e-03 -1.65739e-01 -6.90266e-01 -2.10102e-01 +O 1.46499e+00 3.41352e-01 -6.59361e-02 5.77005e-01 1.39174e-01 -3.86362e+00 +H 2.01199e+00 -2.83068e+00 -7.29946e-01 1.71466e-02 1.08034e+00 1.35338e+00 +H 1.71392e+00 -6.22579e-01 4.45395e-02 7.11485e-02 -1.38891e+00 -1.49784e-01 +H 1.06264e+00 7.68249e-01 6.46207e-01 -1.30368e+00 1.19382e+00 2.14573e+00 +H 1.02369e+00 5.46103e-01 -9.54988e-01 6.94937e-01 -3.69264e-01 1.63366e+00 +H 1.96876e+00 -2.59760e+00 8.65245e-01 1.09237e-01 3.50480e-02 -9.09343e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.08765e+00 -2.12126e+00 8.27244e-02 4.48031e-01 -6.73856e-01 -1.14631e+00 +O 1.40774e+00 3.37667e-01 -2.21809e-01 -1.65358e+00 -8.57492e-01 1.83255e+00 +H 2.39907e+00 -2.52712e+00 -7.48938e-01 -2.87704e-01 6.06861e-01 -8.10250e-02 +H 1.72422e+00 -8.11238e-01 -1.00076e-01 -4.25275e-01 1.10391e+00 6.55528e-03 +H 7.80244e-01 5.62532e-01 5.73217e-01 1.65345e+00 -5.04907e-01 -1.78663e+00 +H 8.94829e-01 6.40200e-01 -1.01788e+00 6.91365e-01 -7.10401e-01 5.20118e-01 +H 2.34955e+00 -2.84641e+00 6.86342e-01 -4.26286e-01 1.03591e+00 6.54763e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.09557e+00 -2.21877e+00 4.78496e-02 -1.53213e+00 2.13278e+00 2.28329e+00 +O 1.40229e+00 4.04841e-01 -1.67785e-01 -1.86898e+00 -8.08444e-01 -4.11607e-01 +H 2.45899e+00 -2.38080e+00 -7.97987e-01 9.71884e-01 -1.33090e+00 -8.19074e-01 +H 1.75432e+00 -5.32604e-01 2.25918e-01 -5.33171e-02 3.24909e-01 -1.89450e+00 +H 4.79535e-01 4.22417e-01 1.88185e-01 4.88257e-01 4.20145e-01 5.47969e-01 +H 1.12768e+00 4.80378e-01 -1.15726e+00 1.55712e+00 -7.94268e-01 1.58587e+00 +H 2.19771e+00 -2.86005e+00 7.76224e-01 4.37108e-01 5.57148e-02 -1.29198e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.07054e+00 -2.33145e+00 5.17366e-02 2.74579e+00 -3.00833e-01 -1.15884e+00 +O 1.42562e+00 4.54098e-01 -1.34146e-01 -2.95568e-01 -2.04621e+00 3.88308e+00 +H 2.94735e+00 -2.76590e+00 -3.67709e-01 -2.95282e+00 1.46176e+00 1.48747e+00 +H 1.83608e+00 -4.53255e-01 1.59633e-01 -1.23511e-01 3.83778e-01 -1.47085e+00 +H 5.39735e-01 5.37279e-01 2.72885e-01 1.65415e-01 3.18584e-01 -5.52971e-01 +H 1.56124e+00 8.51579e-01 -9.64741e-01 3.41868e-01 5.20772e-01 -2.13582e+00 +H 2.07615e+00 -2.61595e+00 9.75088e-01 1.18707e-01 -3.37767e-01 -5.21104e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.04588e+00 -2.31018e+00 1.39724e-02 1.46963e-01 -9.54927e-01 2.61097e+00 +O 1.45404e+00 4.69507e-01 -1.31224e-01 1.72282e+00 4.81374e-02 -2.96268e+00 +H 3.07069e+00 -2.23706e+00 -2.69042e-02 -2.47977e+00 -7.89438e-01 7.18752e-01 +H 1.48240e+00 -5.83688e-01 -2.89344e-01 7.20474e-01 1.23744e+00 -1.43895e-01 +H 7.64972e-01 6.00114e-01 5.09135e-01 -9.28095e-01 1.10899e+00 4.95047e-01 +H 1.67674e+00 1.25496e+00 -8.93279e-01 -1.26652e+00 -3.28370e+00 2.86693e+00 +H 1.69753e+00 -2.93206e+00 8.80325e-01 2.08395e+00 2.63356e+00 -3.58512e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.96020e+00 -2.23567e+00 5.83055e-02 -2.58250e+00 -1.18565e+00 2.93833e+00 +O 1.46615e+00 4.66717e-01 -2.25774e-01 6.02035e+00 -4.42829e+00 -3.00844e+00 +H 2.84430e+00 -2.31804e+00 3.47458e-01 2.29368e+00 -1.89324e-01 7.08120e-03 +H 1.88594e+00 -4.10146e-01 6.23279e-02 -7.72524e-01 -3.38365e-01 -3.58731e-01 +H 8.72762e-01 8.04219e-01 3.04191e-01 -5.30094e+00 3.36834e+00 4.06080e+00 +H 1.69236e+00 7.58559e-01 -1.10151e+00 -2.72567e-01 7.10812e-01 -8.09999e-01 +H 1.56143e+00 -2.83763e+00 8.49027e-01 6.14492e-01 2.06245e+00 -2.82904e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.02496e+00 -2.25665e+00 1.13516e-01 3.18655e+00 -2.80348e+00 5.38532e-02 +O 1.34977e+00 3.63351e-01 -2.82933e-01 2.41886e-02 -1.00472e+00 1.43284e+00 +H 2.97411e+00 -2.73043e+00 -1.10781e-01 -3.24217e+00 2.20977e+00 4.48668e-01 +H 1.56550e+00 -6.71092e-01 -1.42998e-01 -2.02154e-01 1.00367e+00 6.00369e-01 +H 1.31472e+00 9.76949e-01 5.59054e-01 5.29777e-01 -1.56887e+00 -2.38605e+00 +H 1.85206e+00 6.37514e-01 -1.07528e+00 -1.02842e-01 7.32791e-01 5.63224e-01 +H 1.69878e+00 -2.98795e+00 7.10503e-01 -1.93262e-01 1.43084e+00 -7.12944e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.01154e+00 -2.12373e+00 1.73014e-01 1.78145e+00 3.02631e+00 -1.53096e+00 +O 1.48145e+00 3.46539e-01 -2.96825e-01 -7.76028e-01 2.20171e+00 -1.22648e+00 +H 2.78048e+00 -2.66654e+00 2.59412e-01 6.39240e-01 -5.80874e-01 1.20624e-01 +H 1.66214e+00 -5.85359e-01 -1.97286e-01 9.23887e-01 -2.92828e+00 4.73109e-01 +H 1.55873e+00 8.41165e-01 5.20165e-01 1.97239e-01 4.37334e-01 5.53303e-01 +H 1.93575e+00 7.58345e-01 -1.05812e+00 -5.06512e-02 -1.73086e-02 2.73438e-01 +H 1.28459e+00 -2.55526e+00 4.94978e-01 -2.71506e+00 -2.13892e+00 1.33695e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.96796e+00 -2.14997e+00 1.98904e-01 -2.32434e+00 1.40657e-01 -1.39454e-01 +O 1.44849e+00 2.49498e-01 -3.71593e-01 -1.80454e+00 2.46739e+00 3.12880e+00 +H 2.64757e+00 -2.77657e+00 -7.47488e-02 -2.74140e-01 -3.23922e-01 -1.65821e-02 +H 1.68242e+00 -6.44988e-01 -4.55280e-01 1.37669e+00 -4.15140e+00 -7.29845e-01 +H 1.58910e+00 4.70446e-01 5.86319e-01 -7.80205e-02 3.65675e-01 -9.91638e-01 +H 1.69293e+00 9.05603e-01 -9.95843e-01 7.33026e-01 1.12317e+00 -1.19304e+00 +H 1.05341e+00 -2.59651e+00 2.11975e-01 2.37135e+00 3.78444e-01 -5.82276e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.88805e+00 -1.97686e+00 3.23064e-01 4.16536e-01 -4.47505e+00 -7.33379e-01 +O 1.65421e+00 2.21449e-01 -3.10112e-01 -6.24308e-01 7.29257e-01 -2.11305e+00 +H 2.62496e+00 -2.69506e+00 1.72683e-01 -1.41803e+00 2.33509e+00 4.11831e-01 +H 1.78804e+00 -7.71602e-01 -2.76616e-01 4.75990e-01 -1.94415e+00 1.57917e-01 +H 1.65786e+00 6.54785e-01 4.91668e-01 5.15363e-02 1.49030e+00 3.15052e+00 +H 1.70151e+00 8.19734e-01 -1.03722e+00 1.55127e-01 4.55662e-01 -1.25722e+00 +H 1.10042e+00 -2.59421e+00 1.83519e-01 9.43066e-01 1.40885e+00 3.83448e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.87189e+00 -2.09294e+00 1.59817e-01 -3.30211e+00 -1.00302e+00 -1.43077e+00 +O 1.66415e+00 2.51957e-01 -3.64374e-01 1.82986e-01 -1.03594e-01 9.73802e-01 +H 2.63391e+00 -2.52976e+00 5.11549e-01 7.61766e-01 -6.09089e-01 2.74163e-01 +H 1.77283e+00 -8.42536e-01 -1.37565e-01 2.15720e-02 -2.97375e-01 -3.94325e-01 +H 1.44449e+00 8.00512e-01 4.06076e-01 -3.58230e-02 1.06166e-01 -3.88229e-01 +H 1.54536e+00 6.88352e-01 -1.21400e+00 -7.88975e-02 -7.24124e-02 -1.41324e-01 +H 1.14562e+00 -2.77544e+00 -1.71196e-01 2.45058e+00 1.97937e+00 1.10665e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.73642e+00 -2.15276e+00 2.56581e-01 2.24875e+00 4.18914e+00 2.77492e+00 +O 1.68356e+00 3.05737e-01 -2.43804e-01 1.15843e+00 -3.38612e-01 -2.50580e+00 +H 2.57439e+00 -2.48445e+00 6.41053e-01 -7.87567e-01 -5.71369e-01 -7.19937e-01 +H 1.84861e+00 -9.06191e-01 1.63683e-02 -7.50172e-01 -1.40718e-01 -1.13545e-01 +H 1.48598e+00 9.57560e-01 4.44550e-01 1.86207e-01 8.34523e-02 -2.76447e-01 +H 2.03492e+00 7.10305e-01 -1.14868e+00 -1.06284e+00 -1.00257e+00 3.04363e+00 +H 1.29565e+00 -2.62708e+00 -3.86915e-01 -9.92859e-01 -2.21931e+00 -2.20294e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.58953e+00 -2.14172e+00 1.35910e-01 -1.89938e+00 1.63420e+00 -3.16146e+00 +O 1.84143e+00 2.92040e-01 -3.22071e-01 2.11357e-01 1.31223e+00 2.79618e-01 +H 2.17029e+00 -2.55177e+00 7.32525e-01 1.52053e+00 -1.01520e+00 1.23350e+00 +H 1.75104e+00 -8.94866e-01 -2.86116e-01 2.82843e-01 4.76994e-01 1.16133e+00 +H 1.56045e+00 8.67097e-01 4.99278e-01 9.23924e-01 -1.57160e+00 -2.41428e+00 +H 2.41061e+00 7.90487e-01 -1.01328e+00 -1.33736e+00 -1.08106e+00 1.82200e+00 +H 1.39637e+00 -2.72307e+00 -6.40753e-01 2.98025e-01 2.44404e-01 1.07935e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.59730e+00 -2.00452e+00 1.80477e-01 -2.06808e+00 -1.92292e+00 -3.10430e+00 +O 1.87217e+00 1.87695e-01 -2.61321e-01 1.56606e+00 5.14642e+00 -4.26311e+00 +H 2.11872e+00 -2.67196e+00 6.36021e-01 2.34620e-02 -3.83651e-01 -1.90669e-01 +H 1.88192e+00 -7.61109e-01 2.31994e-02 3.04278e-01 -2.94210e+00 6.82150e-01 +H 1.82229e+00 9.11143e-01 3.26731e-01 -6.33195e-01 1.05914e+00 2.17491e+00 +H 2.45488e+00 6.25181e-01 -9.88195e-01 -1.05101e+00 -1.97413e+00 1.14106e+00 +H 1.13428e+00 -2.39961e+00 -7.14933e-01 1.85843e+00 1.01721e+00 3.55981e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.42623e+00 -2.02047e+00 1.61978e-01 1.18729e+00 -8.74396e-01 2.14254e+00 +O 1.97710e+00 2.22853e-01 -3.29487e-01 -2.38221e+00 2.90714e-01 1.93268e+00 +H 2.13675e+00 -2.46779e+00 6.40549e-01 -7.35899e-02 -5.58174e-01 3.14616e-01 +H 1.78587e+00 -1.02888e+00 2.80056e-02 -9.08165e-01 1.37445e+00 -1.40017e+00 +H 1.82243e+00 9.08673e-01 3.64691e-01 -1.01357e-01 -6.53880e-01 -6.43248e-01 +H 2.84889e+00 3.46517e-01 -5.83216e-01 2.93796e+00 5.67290e-01 -1.16413e+00 +H 9.80463e-01 -2.66464e+00 -3.73610e-01 -6.59995e-01 -1.46080e-01 -1.18238e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.43824e+00 -2.06146e+00 2.40739e-01 1.32424e+00 -8.45134e-01 -1.24327e+00 +O 1.99907e+00 2.50647e-01 -3.00371e-01 3.57906e-01 6.58284e-01 1.76751e-02 +H 2.16138e+00 -2.67230e+00 5.93052e-01 -1.12970e+00 1.09181e+00 -4.15165e-01 +H 1.84923e+00 -9.30456e-01 -1.05280e-01 -2.79241e-02 -3.05436e-01 1.46945e-01 +H 1.89904e+00 7.32639e-01 5.34917e-01 -1.24952e-01 1.08900e-02 -1.31868e-02 +H 2.61799e+00 7.90585e-01 -8.55820e-01 -5.15799e-01 -1.08888e+00 3.56680e-01 +H 1.14582e+00 -2.50908e+00 -6.06048e-01 1.16183e-01 4.78395e-01 1.15031e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.35456e+00 -2.11338e+00 2.52024e-01 -7.15787e-01 3.83435e+00 -2.43941e+00 +O 2.14390e+00 3.40232e-01 -3.36920e-01 -3.28056e+00 -2.15792e+00 3.39865e+00 +H 1.70430e+00 -2.72799e+00 8.43050e-01 1.16228e+00 -1.73105e+00 1.46519e+00 +H 1.84510e+00 -8.31303e-01 -1.85705e-01 4.08595e-01 1.19856e+00 5.74981e-01 +H 1.51035e+00 9.94635e-01 1.46721e-01 1.80366e+00 -1.33013e+00 -1.63992e+00 +H 2.67951e+00 6.26248e-01 -1.04582e+00 7.77720e-01 9.29713e-01 -1.39247e+00 +H 1.01058e+00 -2.51565e+00 -5.46871e-01 -1.55892e-01 -7.43502e-01 3.29564e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.20060e+00 -2.18272e+00 2.03251e-01 3.39940e+00 4.19780e+00 3.13114e+00 +O 2.19108e+00 3.23795e-01 -3.23777e-01 2.97179e+00 -1.42451e+00 -2.80014e+00 +H 1.88473e+00 -2.56383e+00 8.68577e-01 -1.64274e+00 2.26094e-01 -1.68076e+00 +H 1.61094e+00 -1.18821e+00 -1.16262e-01 -1.01886e+00 -1.25518e+00 7.50614e-01 +H 2.23106e+00 1.23586e+00 2.83713e-02 -5.60289e-03 -7.15021e-01 -2.13342e-01 +H 3.01126e+00 2.06191e-01 -1.04084e+00 -3.13745e+00 9.75288e-01 2.86334e+00 +H 9.03433e-01 -2.72297e+00 -4.81917e-01 -5.66637e-01 -2.00455e+00 -2.05083e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.09032e+00 -2.08806e+00 1.36582e-01 -1.83870e-01 3.03352e+00 4.08801e+00 +O 2.25874e+00 3.11559e-01 -2.31516e-01 8.88083e-01 -2.32690e+00 -3.18365e+00 +H 1.83513e+00 -2.43005e+00 6.15011e-01 9.31964e-01 -1.58495e+00 5.05746e-01 +H 1.41859e+00 -1.14471e+00 5.11314e-02 -1.39052e-01 1.40725e+00 -1.03292e-01 +H 2.35962e+00 9.68120e-01 3.98133e-01 2.40390e-01 2.10280e+00 1.97255e+00 +H 2.96931e+00 4.90829e-01 -9.28148e-01 -1.47637e+00 -3.69082e-01 1.37323e+00 +H 1.02959e+00 -2.34585e+00 -7.20038e-01 -2.61235e-01 -2.26274e+00 -4.65253e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.19002e+00 -2.01028e+00 8.08403e-02 -1.25137e-01 -2.30977e+00 -4.16033e-01 +O 2.34269e+00 1.75965e-01 -1.86640e-01 -1.85826e+00 -2.95159e+00 3.53627e+00 +H 1.61078e+00 -2.68140e+00 7.53874e-01 -6.67717e-01 1.75289e+00 -1.84115e+00 +H 1.73952e+00 -1.22306e+00 -2.75594e-01 4.91461e-01 8.05686e-01 1.44809e+00 +H 2.15824e+00 9.30314e-01 3.50871e-01 -3.72879e-01 6.90994e-01 7.42279e-01 +H 2.69016e+00 4.73332e-01 -9.40592e-01 2.37927e+00 2.03900e+00 -4.78289e+00 +H 8.65366e-01 -2.46874e+00 -7.47913e-01 1.53270e-01 -2.72442e-02 1.31336e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.17320e+00 -1.99105e+00 1.23132e-01 -3.90751e+00 5.06204e+00 -4.72325e+00 +O 2.29452e+00 1.77978e-01 -1.88495e-01 -3.25694e-01 1.83278e+00 1.25100e-02 +H 1.68066e+00 -2.49231e+00 6.64979e-01 2.34424e+00 -3.78494e+00 2.01200e+00 +H 1.59706e+00 -1.00408e+00 -2.40445e-03 2.71148e-01 -4.61928e-01 -3.14047e-01 +H 1.92938e+00 7.48431e-01 5.36291e-01 6.81885e-01 -2.67130e-01 -9.53652e-01 +H 2.53590e+00 8.00630e-01 -9.52308e-01 -6.06934e-01 -1.42452e+00 1.45763e+00 +H 6.71197e-01 -2.17517e+00 -7.61272e-01 1.54289e+00 -9.56231e-01 2.50894e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.20493e+00 -1.92257e+00 6.24020e-02 3.98958e+00 1.61789e+00 4.02284e+00 +O 2.34930e+00 9.27513e-02 -1.92311e-01 9.07184e-01 -1.46382e+00 2.96149e+00 +H 1.62692e+00 -2.70964e+00 3.78210e-01 -1.05695e-01 -1.30539e+00 -2.30895e-01 +H 1.89104e+00 -1.04775e+00 -1.40749e-01 -2.49029e-01 3.68890e-01 8.80567e-01 +H 2.15427e+00 7.27740e-01 5.05928e-01 -5.80901e-02 -1.76318e-02 1.23235e-01 +H 2.24547e+00 4.87845e-01 -9.96972e-01 -2.56543e-01 2.02459e+00 -3.58828e+00 +H 6.08413e-01 -1.90511e+00 -5.84249e-01 -4.22740e+00 -1.22456e+00 -4.16892e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.13664e+00 -1.96489e+00 4.23939e-02 4.58634e-01 7.88733e-01 7.85270e-01 +O 2.38590e+00 9.32769e-02 -1.13921e-01 -6.33033e-01 1.08760e-01 1.66308e+00 +H 1.72832e+00 -2.75350e+00 6.99039e-02 -7.11714e-01 8.27539e-01 -2.49249e-01 +H 1.52063e+00 -6.77489e-01 1.26497e-01 1.75512e+00 -7.44400e-01 -6.29714e-01 +H 2.62150e+00 7.18644e-01 6.07356e-01 -4.78449e-02 -6.76479e-01 1.40495e-01 +H 2.16234e+00 7.02812e-01 -8.07655e-01 -4.01492e-01 4.41690e-01 -1.35986e+00 +H 3.65988e-01 -2.07132e+00 -5.07169e-01 -4.19716e-01 -7.45926e-01 -3.50012e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.08445e+00 -1.91239e+00 -5.97988e-02 8.85944e-01 -2.44430e+00 -5.14186e-01 +O 2.32664e+00 1.23552e-01 3.51769e-02 1.72707e+00 4.14138e+00 -2.48278e+00 +H 1.53900e+00 -2.82161e+00 -2.08550e-01 -9.19126e-01 2.32812e+00 3.00148e-01 +H 1.70968e+00 -6.62489e-01 -2.33411e-01 2.08328e-01 -1.55510e+00 5.18163e-01 +H 3.13629e+00 1.17543e-01 5.48474e-01 9.68897e-02 -1.39772e+00 1.33906e+00 +H 2.71086e+00 7.24652e-01 -7.06626e-01 -1.81580e+00 -1.29136e+00 8.49806e-01 +H 1.45216e-01 -2.10869e+00 -1.55402e-01 -1.83299e-01 2.18961e-01 -1.01599e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.10668e+00 -1.89747e+00 -1.72787e-01 -3.71998e+00 2.30506e+00 1.86895e+00 +O 2.37823e+00 7.79314e-02 4.39969e-02 -1.43716e+00 3.54745e+00 -3.46896e+00 +H 1.44650e+00 -2.72771e+00 -3.11136e-01 1.87577e+00 -3.10479e+00 -8.13933e-01 +H 1.67424e+00 -6.71353e-01 3.67343e-02 2.96485e-01 -1.30738e+00 -4.80053e-01 +H 3.16011e+00 -6.20241e-02 4.97014e-01 2.71828e+00 -7.20175e-01 1.79800e+00 +H 2.58416e+00 5.70219e-01 -8.38265e-01 -7.42831e-01 -1.26507e+00 1.97685e+00 +H 2.97730e-01 -2.09412e+00 3.81193e-01 1.00958e+00 5.44939e-01 -8.80920e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.09634e+00 -1.85219e+00 -2.10216e-01 -9.67813e-01 -1.57138e+00 3.20352e-01 +O 2.38744e+00 3.16871e-02 8.94579e-02 3.18383e+00 2.91025e+00 9.96383e-01 +H 1.37834e+00 -2.80266e+00 -4.06397e-01 -5.73367e-01 1.84194e+00 6.09962e-01 +H 1.79072e+00 -9.31611e-01 2.87676e-02 -2.34808e-02 -7.70078e-01 -9.26023e-01 +H 3.22429e+00 1.06446e-01 6.23703e-01 -1.17625e+00 -9.15726e-01 5.44342e-02 +H 2.59903e+00 7.77830e-01 -5.20559e-01 -1.27389e+00 -9.10174e-01 -3.76203e-01 +H 2.69159e-01 -1.80082e+00 3.33937e-01 8.31013e-01 -5.84885e-01 -6.78976e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 9.63813e-01 -1.80788e+00 -2.80368e-01 -4.82008e-01 -4.90455e-01 2.54533e+00 +O 2.51172e+00 8.08190e-02 1.73623e-01 -3.98095e+00 -1.35521e+00 -2.82079e+00 +H 1.04985e+00 -2.58189e+00 -8.21935e-01 5.61454e-01 -5.88880e-01 -1.36777e+00 +H 1.98089e+00 -9.59137e-01 -3.77732e-02 -1.67513e-01 7.22783e-01 6.04676e-01 +H 3.34149e+00 7.18865e-02 5.87010e-01 2.38548e+00 2.52918e-01 4.63522e-01 +H 2.40312e+00 5.11304e-01 -7.28958e-01 1.03412e+00 -7.80162e-02 1.62666e+00 +H 5.76595e-01 -2.27929e+00 5.33259e-01 6.49456e-01 1.53691e+00 -1.05163e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 9.62866e-01 -1.88916e+00 -3.85820e-01 -1.06990e+00 -4.60672e-01 3.33098e+00 +O 2.47845e+00 5.99011e-02 2.64229e-01 1.50784e+00 -2.94338e+00 3.47916e+00 +H 9.97910e-01 -2.56129e+00 -1.08248e+00 -6.15061e-02 -1.02720e-01 3.78744e-01 +H 2.03544e+00 -8.95634e-01 8.34439e-02 -6.47436e-01 7.92095e-01 -1.01425e+00 +H 3.32993e+00 -1.48062e-01 8.12891e-01 -1.73507e+00 1.00639e+00 -1.36037e+00 +H 2.65416e+00 6.13708e-01 -4.74741e-01 3.77492e-01 7.97731e-01 -1.57080e+00 +H 4.46688e-01 -2.26645e+00 4.67739e-01 1.62854e+00 9.10521e-01 -3.24347e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 8.97025e-01 -1.85346e+00 -3.52959e-01 2.71082e+00 5.25129e+00 -5.11851e+00 +O 2.49079e+00 9.35905e-02 2.88210e-01 -3.08317e+00 -2.95294e-01 1.93129e-01 +H 9.36693e-01 -2.22167e+00 -1.26973e+00 -3.20922e-02 6.04370e-01 9.53608e-01 +H 1.70374e+00 -6.16845e-01 6.40449e-02 8.39703e-01 -3.96102e-02 -1.35611e-01 +H 3.21127e+00 -3.14751e-01 7.03798e-01 1.72635e+00 -1.52381e+00 1.84924e+00 +H 2.89892e+00 4.64917e-01 -4.66525e-01 2.24965e-01 1.15403e+00 -2.12511e+00 +H 6.12027e-01 -2.50222e+00 1.45332e-01 -2.38650e+00 -5.15105e+00 4.38333e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 9.26628e-01 -1.77644e+00 -4.23902e-01 4.37347e+00 6.66347e+00 -7.30730e+00 +O 2.50984e+00 -3.16838e-02 3.33875e-01 1.27126e+00 2.23343e-01 -1.96471e+00 +H 7.13063e-01 -2.02787e+00 -1.35368e+00 3.33596e-01 3.28339e-01 9.45133e-01 +H 1.94267e+00 -9.73245e-01 -1.40776e-01 -5.05456e-01 1.09568e+00 3.99603e-01 +H 3.20738e+00 -4.13542e-01 9.18347e-01 -2.48782e-01 6.64485e-01 -4.25861e-01 +H 2.95248e+00 6.67921e-01 -3.31667e-01 -1.29388e+00 -2.34502e+00 2.02132e+00 +H 5.81075e-01 -2.34290e+00 9.20481e-02 -3.93017e+00 -6.63030e+00 6.33190e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 8.25435e-01 -1.64874e+00 -4.20805e-01 1.74951e+00 -1.15278e-01 5.50533e+00 +O 2.60504e+00 -3.75103e-02 3.60338e-01 6.95939e-01 -1.14223e+00 -1.99091e+00 +H 5.97298e-01 -1.91202e+00 -1.25058e+00 -7.92526e-01 -8.68446e-01 -4.30725e+00 +H 1.88089e+00 -1.00374e+00 -1.15741e-01 -6.98627e-01 6.50206e-01 4.66323e-01 +H 3.20996e+00 -2.63681e-01 1.08445e+00 -3.21885e-01 -2.22283e-01 4.40100e-01 +H 3.26608e+00 1.56017e-01 -3.63766e-01 -9.43969e-01 1.56928e-01 6.29022e-01 +H 6.75954e-01 -2.46889e+00 1.50183e-01 3.11577e-01 1.54111e+00 -7.42718e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 6.59462e-01 -1.58299e+00 -3.34929e-01 -2.97820e+00 -1.75210e+00 1.73663e+00 +O 2.69048e+00 -1.51261e-01 2.72616e-01 -3.40195e+00 -6.46911e-01 -1.70133e+00 +H 3.64739e-01 -1.47799e+00 -1.19511e+00 -1.41690e+00 1.01370e+00 -3.26426e+00 +H 1.31238e+00 -9.84875e-01 -8.27037e-02 3.43147e+00 4.04009e+00 1.33340e+00 +H 3.19357e+00 -2.68226e-01 1.03575e+00 1.98533e+00 1.13812e-01 1.43437e+00 +H 3.10317e+00 1.33224e-01 -5.33120e-01 1.21020e+00 3.87487e-01 1.31036e-01 +H 1.12572e+00 -2.37884e+00 -3.45617e-01 1.16995e+00 -3.15621e+00 3.30116e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 6.05833e-01 -1.64645e+00 -2.63185e-01 1.23918e+00 1.40767e+00 -1.40946e+00 +O 2.81449e+00 -1.79637e-01 2.32961e-01 1.13188e+00 7.99434e-01 -1.93554e+00 +H -1.36342e-01 -1.17642e+00 -7.96234e-01 1.68144e+00 -9.07603e-01 1.11134e+00 +H 1.61195e+00 -9.95855e-01 -1.74113e-01 -1.56599e+00 -9.34501e-01 3.79050e-01 +H 3.35271e+00 1.24908e-03 1.01635e+00 -6.75745e-01 -5.34879e-01 6.28791e-01 +H 3.43065e+00 2.43971e-01 -4.47940e-01 -1.57580e+00 -9.54143e-01 6.88763e-01 +H 7.94176e-01 -2.52711e+00 -7.02889e-01 -2.34945e-01 1.12389e+00 5.37148e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 6.52085e-01 -1.51641e+00 -2.51836e-01 3.18742e+00 -9.38701e-01 3.42335e-01 +O 2.87653e+00 -3.56795e-01 1.18848e-01 1.41641e+00 5.67570e-01 -1.17378e+00 +H -9.02814e-02 -9.60109e-01 -2.45513e-01 -1.83224e+00 1.18381e+00 -1.41719e-01 +H 1.78448e+00 -9.65100e-01 -6.98872e-02 -2.63869e-01 -1.86422e-03 -5.29232e-01 +H 2.98381e+00 2.67739e-01 8.47034e-01 -5.34619e-01 -1.47163e-01 4.68295e-01 +H 3.63413e+00 -5.03407e-02 -5.05401e-01 -2.13614e+00 -1.23938e+00 8.00173e-01 +H 5.03891e-01 -2.34420e+00 -7.49996e-01 1.63082e-01 5.75764e-01 2.33918e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 6.53742e-01 -1.40846e+00 -2.14201e-01 5.54146e-01 -2.30333e+00 -3.40427e+00 +O 2.83117e+00 -3.94573e-01 1.56523e-01 -5.78201e+00 -5.47262e-01 5.17172e+00 +H -1.16328e-01 -8.79470e-01 -1.94285e-01 -2.20264e+00 9.69711e-01 2.20981e-01 +H 1.45002e+00 -7.32352e-01 -1.95577e-01 1.38117e+00 -6.64732e-01 3.30679e-01 +H 2.88978e+00 1.02532e-01 1.00591e+00 1.13669e+00 -2.10220e-01 -1.62410e+00 +H 3.36858e+00 -3.74098e-01 -5.36797e-01 4.52199e+00 1.14983e+00 -3.74199e+00 +H 5.99478e-01 -1.93260e+00 -1.15709e+00 3.90552e-01 1.60600e+00 3.04710e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 6.11180e-01 -1.31328e+00 -1.30359e-01 2.13547e+00 -2.00060e+00 -4.25963e+00 +O 2.85147e+00 -5.44928e-01 1.58212e-01 -4.01446e+00 3.16241e-01 5.31118e+00 +H -1.04372e-01 -1.07099e+00 3.65951e-01 -3.09504e+00 1.18990e+00 2.21896e+00 +H 1.60412e+00 -9.75246e-01 7.35599e-02 3.70216e-01 7.30880e-01 2.73309e-01 +H 3.17501e+00 2.46696e-01 5.56983e-01 3.69962e-01 9.12271e-01 3.65381e-01 +H 3.28014e+00 -7.49669e-01 -5.65987e-01 4.00342e+00 -1.41065e+00 -5.78567e+00 +H 3.91495e-01 -1.42233e+00 -1.11135e+00 2.30579e-01 2.62054e-01 1.87646e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 6.64386e-01 -1.29983e+00 -2.54306e-01 2.40713e+00 4.42410e-01 9.58163e+00 +O 2.87656e+00 -6.19498e-01 7.88040e-02 2.70517e+00 1.36065e+00 -9.34730e-01 +H 1.00335e-01 -1.11467e+00 6.03922e-01 1.12408e+00 -6.80937e-01 -2.94325e+00 +H 1.81596e+00 -8.94994e-01 -9.82346e-02 -1.41067e-01 -2.56020e-01 -5.80744e-01 +H 2.99896e+00 3.74606e-01 2.47261e-01 1.92341e-02 -1.92567e+00 -4.79809e-01 +H 3.57547e+00 -9.54084e-01 -6.11545e-01 -1.83901e+00 9.82818e-01 1.75953e+00 +H 2.32178e-01 -1.31011e+00 -9.98692e-01 -4.27550e+00 7.67148e-02 -6.40262e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 5.63123e-01 -1.10274e+00 -1.70186e-01 -1.64134e+00 7.99816e-01 6.38969e-01 +O 2.95163e+00 -7.47738e-01 8.75754e-02 -2.17092e+00 1.63613e+00 9.20466e-02 +H 6.87414e-02 -1.44811e+00 6.45945e-01 1.45231e+00 5.63669e-01 -1.27656e+00 +H 1.78560e+00 -6.27949e-01 -1.94227e-01 6.88007e-01 -1.94337e+00 1.02504e+00 +H 3.26205e+00 1.82360e-01 2.52075e-01 9.15544e-01 -1.56998e+00 -5.33828e-01 +H 3.47132e+00 -1.44649e+00 -3.61240e-01 2.34695e-01 1.06544e+00 3.42193e-02 +H -9.39357e-02 -4.76194e-01 -5.56355e-01 5.21632e-01 -5.51734e-01 2.01826e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 4.97434e-01 -1.05921e+00 -2.10946e-01 1.14028e+00 2.39032e+00 -9.44935e-01 +O 2.93116e+00 -7.06667e-01 6.83551e-02 -1.01591e+00 1.99048e+00 1.61997e-01 +H 2.28612e-01 -1.53311e+00 5.64870e-01 -5.75954e-01 -4.79666e-01 9.61319e-01 +H 1.73137e+00 -7.53560e-01 -1.03419e-01 1.72492e-01 -9.79690e-01 2.52364e-02 +H 3.32346e+00 2.17190e-01 -2.31602e-02 -1.52667e-01 -1.97953e+00 -4.66520e-02 +H 3.46561e+00 -1.44959e+00 -2.38560e-01 3.29082e-01 3.25875e-01 -2.50443e-01 +H 2.66675e-02 -1.81597e-01 -2.35980e-01 1.02661e-01 -1.26776e+00 9.35109e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 4.86067e-01 -9.15888e-01 -2.04782e-01 9.93661e-01 -3.54909e+00 9.37238e-01 +O 3.03384e+00 -9.01702e-01 3.80342e-02 -4.95716e+00 -4.20446e+00 9.20715e-01 +H -3.26474e-02 -1.54093e+00 3.87074e-01 1.17122e+00 3.79788e-01 -9.44655e-01 +H 1.71171e+00 -9.90144e-01 -1.13398e-01 1.03329e-01 4.66485e-01 2.98057e-01 +H 3.26280e+00 -4.35364e-02 -7.09019e-02 2.44257e+00 3.79259e+00 -8.22539e-01 +H 3.56922e+00 -1.67927e+00 -1.06023e-01 9.23536e-01 3.97858e-01 -3.55106e-01 +H -3.74652e-03 -1.38817e-01 -8.87389e-02 -6.77077e-01 2.71680e+00 -3.36382e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 5.48684e-01 -8.29169e-01 -1.43110e-01 -8.66392e-01 3.57670e-01 -3.67843e-01 +O 2.90123e+00 -8.96656e-01 1.11030e-01 1.15117e+00 -4.63496e-01 -3.51303e-01 +H 5.00278e-02 -1.63445e+00 9.66167e-02 -1.85926e-01 8.52426e-01 -2.98600e-01 +H 1.88502e+00 -9.17130e-01 -1.41356e-01 -1.04314e+00 3.94619e-01 3.18375e-01 +H 3.35927e+00 -2.87314e-01 -4.93262e-01 2.31235e-01 2.69959e-02 7.97701e-02 +H 3.27058e+00 -1.79151e+00 -2.66746e-02 1.83664e-01 2.31759e-01 1.22334e-01 +H -1.89090e-02 -7.29567e-02 -4.52512e-01 5.29370e-01 -1.39972e+00 4.97337e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 4.83267e-01 -8.11033e-01 -1.40241e-01 2.15511e+00 -9.08510e-02 -3.58039e-01 +O 3.03293e+00 -9.76757e-01 3.70674e-02 -5.22066e-01 -1.50993e+00 4.18679e-01 +H -4.08853e-02 -1.34149e+00 4.35034e-01 -2.12910e+00 -3.56949e-02 6.71705e-01 +H 1.46812e+00 -1.04940e+00 2.00503e-01 1.64178e-01 2.01602e+00 -1.66046e+00 +H 3.63836e+00 -3.10711e-01 -4.26250e-01 -7.28564e-01 -2.31436e+00 8.53244e-01 +H 3.24533e+00 -1.98735e+00 1.32396e-01 7.89562e-01 3.23850e+00 -8.83853e-01 +H 2.25106e-01 1.12937e-01 -4.30924e-01 2.70884e-01 -1.30366e+00 9.58701e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 3.66928e-01 -7.37552e-01 -1.96023e-01 4.94394e+00 3.18707e+00 -1.27116e+00 +O 3.10911e+00 -1.09782e+00 9.77348e-02 -8.85229e-01 9.67260e-01 -1.37144e+00 +H 1.60443e-02 -1.37181e+00 3.85795e-01 -1.75502e+00 -9.40025e-01 1.98441e+00 +H 1.49939e+00 -9.39845e-01 -7.77394e-02 -1.25663e+00 7.81287e-02 -5.01730e-01 +H 3.38439e+00 -3.13142e-01 -4.79120e-01 1.11229e-01 -1.92482e+00 9.97295e-01 +H 3.53678e+00 -1.93454e+00 -2.19774e-01 -3.99303e-01 1.28220e+00 1.23523e-01 +H 3.22586e-01 2.73343e-01 3.38071e-02 -7.58914e-01 -2.64980e+00 3.91581e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 4.74412e-01 -6.17525e-01 -9.03007e-02 -8.26601e-01 2.08989e+00 9.39396e-01 +O 3.05139e+00 -1.20191e+00 2.24898e-02 -1.26429e+00 5.71002e+00 4.50912e-01 +H -1.72247e-01 -1.15416e+00 4.61609e-01 1.17461e+00 6.05286e-01 -6.54663e-01 +H 1.52603e+00 -8.36243e-01 2.63895e-02 -4.26337e-01 1.80019e-01 -5.93679e-02 +H 3.79304e+00 -6.09057e-01 -2.81895e-01 -1.10606e+00 -1.26504e+00 3.97724e-01 +H 3.22881e+00 -2.06964e+00 -9.61850e-02 1.40948e+00 -4.32194e+00 -7.79303e-01 +H 2.08876e-01 4.03010e-01 2.03547e-02 1.03914e+00 -2.99825e+00 -2.94651e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 4.33218e-01 -5.36762e-01 -1.10774e-01 1.21352e+00 -2.60241e+00 5.21809e-01 +O 3.00992e+00 -1.22511e+00 -6.06451e-02 -6.79374e-01 -4.23534e+00 -2.07473e-01 +H -1.57781e-01 -1.01912e+00 5.37040e-01 6.71998e-01 9.08281e-01 -8.34375e-01 +H 1.50930e+00 -1.07654e+00 -1.50833e-01 -8.17890e-01 2.33632e+00 3.86684e-01 +H 3.74313e+00 -6.33288e-01 1.13617e-01 2.11034e-01 2.19468e-01 1.08787e-01 +H 3.36267e+00 -2.23356e+00 -2.61668e-02 -9.80052e-01 3.68018e+00 -1.00098e-01 +H 3.51958e-01 4.31582e-01 -2.48847e-02 3.80785e-01 -3.06436e-01 1.24759e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 5.02855e-01 -5.17079e-01 -1.33437e-01 4.27586e-01 -1.10103e+00 2.59553e+00 +O 2.97753e+00 -1.32287e+00 -5.65531e-02 -1.53580e+00 -1.03616e+00 1.11979e+00 +H 7.65396e-02 -9.58864e-01 6.77489e-01 2.84805e-01 1.97545e-01 -1.61909e+00 +H 1.59576e+00 -9.57467e-01 -9.63688e-02 -6.27405e-02 8.25151e-01 -2.74355e-01 +H 3.43044e+00 -5.89102e-01 3.91920e-01 2.60046e-01 -3.22613e-01 -2.10456e-04 +H 3.06582e+00 -2.14497e+00 5.27831e-01 1.60055e-01 1.55213e+00 -1.05166e+00 +H 4.50866e-01 4.12175e-01 1.93758e-01 4.66091e-01 -1.15173e-01 -7.69946e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 5.08517e-01 -4.29586e-01 -4.04505e-02 2.78040e+00 -4.07181e+00 -9.61008e-01 +O 2.93668e+00 -1.35768e+00 -1.20357e-01 2.07731e+00 -1.06716e+00 1.98641e+00 +H -3.10995e-01 -8.27163e-01 1.61531e-01 -1.38587e+00 -1.22152e+00 3.42177e-01 +H 1.92218e+00 -9.62694e-01 -5.79768e-02 3.56303e-01 -5.12956e-01 3.69257e-01 +H 3.66822e+00 -9.23470e-01 4.72143e-01 -2.07065e+00 -2.33144e-01 -1.43642e+00 +H 3.11734e+00 -2.34640e+00 1.22972e-01 -1.25931e+00 1.98065e+00 -8.55028e-01 +H 3.76009e-01 4.40893e-01 7.71923e-02 -4.98170e-01 5.12596e+00 5.54644e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 5.80135e-01 -3.16488e-01 -2.49546e-02 1.10842e-01 -2.66916e-02 -8.53383e-01 +O 2.92170e+00 -1.37692e+00 -9.16207e-02 1.18616e+00 -1.12369e+00 -8.25707e-01 +H -1.84222e-01 -9.12769e-01 -2.63662e-03 2.37407e-01 -1.66322e-01 3.50951e-01 +H 2.08642e+00 -8.17578e-01 -1.69131e-01 -1.10868e+00 7.41487e-01 1.18709e+00 +H 3.57586e+00 -1.49565e+00 6.12561e-01 -2.42227e-02 1.51575e+00 7.90199e-01 +H 2.68949e+00 -2.28665e+00 -2.40090e-01 -6.69596e-01 -1.15347e+00 -8.85717e-01 +H 3.12796e-01 2.79073e-01 -7.43708e-01 2.68030e-01 2.12964e-01 2.36594e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 5.60227e-01 -3.52221e-01 3.63459e-03 1.52236e+00 1.19668e+00 -3.04125e+00 +O 2.90460e+00 -1.45061e+00 -4.67602e-02 -2.88818e+00 -1.03659e+00 -4.90557e+00 +H 1.56771e-01 -1.13281e+00 -3.51408e-01 -1.19848e+00 -1.52761e+00 3.80633e-01 +H 1.93352e+00 -9.01032e-01 -7.45539e-02 3.86339e-01 -1.43505e-03 7.34936e-01 +H 3.15051e+00 -1.67324e+00 8.03438e-01 1.05753e+00 -6.15593e-01 3.69870e+00 +H 2.70012e+00 -2.35758e+00 -5.12722e-01 8.54253e-01 2.02043e+00 8.98663e-01 +H 4.91458e-01 1.36595e-01 -8.98789e-01 2.66157e-01 -3.59360e-02 2.23386e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 6.66631e-01 -3.52534e-01 -5.45257e-02 -5.58310e+00 3.41584e+00 -4.71398e-01 +O 2.84044e+00 -1.41390e+00 -8.91614e-03 -1.38991e+00 -5.93874e-01 1.37181e+00 +H -3.87265e-01 -5.15225e-01 5.72431e-02 3.60255e+00 -5.81833e-01 -1.94671e-01 +H 1.69493e+00 -1.23242e+00 -1.83085e-01 1.75236e+00 1.01714e+00 9.20688e-01 +H 3.10730e+00 -1.63541e+00 1.00095e+00 -7.26637e-01 1.48769e-01 -3.54319e+00 +H 3.13435e+00 -2.01076e+00 -7.38427e-01 4.50884e-01 3.69190e-02 1.28116e+00 +H 4.74186e-01 6.78859e-01 -3.25622e-01 1.89382e+00 -3.44297e+00 6.35663e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 6.48353e-01 -3.74460e-01 -8.31644e-02 1.26387e+00 7.89476e-01 -1.34697e+00 +O 2.83808e+00 -1.49431e+00 -1.15314e-01 -3.03630e+00 4.48915e+00 6.03081e+00 +H -1.64516e-01 -3.42457e-01 3.79597e-01 -1.28463e+00 -6.94503e-01 1.39255e+00 +H 1.67422e+00 -9.55591e-01 4.05851e-03 5.63688e-01 -4.33456e-01 -6.02933e-01 +H 3.16881e+00 -1.46971e+00 8.57171e-01 3.76373e-01 -1.27497e+00 -3.09191e+00 +H 2.99406e+00 -1.96276e+00 -8.74452e-01 1.63334e+00 -2.69523e+00 -2.26338e+00 +H 6.38983e-01 4.33682e-01 -6.20107e-01 4.83692e-01 -1.80544e-01 -1.18174e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 6.51903e-01 -3.09503e-01 -1.14115e-01 1.05061e-01 -4.01879e+00 1.10708e+00 +O 2.76693e+00 -1.46102e+00 2.70260e-02 -1.17282e+00 9.56022e-01 -1.55220e-01 +H 5.63457e-02 -4.36035e-01 6.40052e-01 -2.52244e-01 8.73893e-01 -2.95477e-01 +H 1.67578e+00 -1.00281e+00 6.70472e-02 2.36402e-01 5.17261e-01 -1.21672e+00 +H 2.94066e+00 -1.67550e+00 9.41012e-01 8.78559e-01 -8.68352e-01 4.47841e-01 +H 2.91769e+00 -2.16324e+00 -6.23561e-01 8.68526e-02 -2.77149e-01 4.29585e-01 +H 8.44891e-01 5.50830e-01 -3.74568e-01 1.18349e-01 2.81716e+00 -3.17014e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 6.84079e-01 -3.38830e-01 -1.24234e-01 1.33261e+00 1.15453e+00 -3.33032e+00 +O 2.82716e+00 -1.42385e+00 -4.08502e-02 -1.92909e+00 1.52212e+00 -4.33552e+00 +H 3.99090e-01 -5.33258e-01 7.26188e-01 -1.92773e+00 4.92056e-01 2.94506e+00 +H 1.62693e+00 -8.57684e-01 -8.67154e-02 6.38633e-01 2.68852e-01 -7.01283e-01 +H 3.18339e+00 -1.75964e+00 6.96878e-01 2.16618e+00 -1.72511e+00 4.83180e+00 +H 2.99833e+00 -2.09491e+00 -7.05259e-01 -1.77674e-02 -5.76575e-02 -5.42421e-01 +H 7.40504e-01 6.27722e-01 -4.29570e-01 -2.62581e-01 -1.65459e+00 1.13268e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 6.57049e-01 -2.99535e-01 -8.05410e-03 -5.58259e+00 1.34088e+00 8.16887e-01 +O 2.76892e+00 -1.47277e+00 -8.75556e-03 -7.60522e-03 -2.13603e+00 7.79225e-02 +H -1.99659e-01 -6.70481e-01 4.53010e-01 2.24076e+00 1.29155e+00 -1.34686e+00 +H 1.45170e+00 -8.47211e-01 6.59028e-02 3.03964e+00 -1.04736e+00 4.61176e-02 +H 3.24662e+00 -1.81494e+00 8.07594e-01 -8.19725e-01 4.42393e-01 -1.52633e+00 +H 2.59916e+00 -2.26632e+00 -6.17698e-01 8.17160e-01 1.35548e+00 1.33907e+00 +H 5.77688e-01 5.95092e-01 -4.40148e-01 3.12309e-01 -1.24693e+00 5.93110e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 6.51252e-01 -3.60723e-01 -8.50558e-02 1.14842e+00 -4.96630e+00 4.47072e+00 +O 2.85273e+00 -1.46436e+00 -1.78744e-01 4.49495e-02 4.56373e+00 6.97313e+00 +H 1.35060e-01 -3.02332e-01 7.55692e-01 3.80676e-01 3.70426e-01 -1.22973e+00 +H 1.82101e+00 -9.67375e-01 -1.82933e-02 -4.46813e-01 -2.70367e-01 -1.25679e+00 +H 3.23752e+00 -1.55504e+00 8.25145e-01 -9.44646e-01 3.13705e-01 -3.42933e+00 +H 3.09040e+00 -2.22090e+00 -5.91717e-01 5.93393e-01 -4.19571e+00 -2.60416e+00 +H 5.60577e-01 3.22766e-01 -6.44425e-01 -7.76031e-01 4.18450e+00 -2.92384e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 6.90327e-01 -2.01317e-01 1.44103e-02 -3.57777e-01 -3.67015e-01 1.60451e+00 +O 2.83349e+00 -1.48307e+00 -1.41478e-01 -2.00930e-02 -1.23597e+00 3.01197e+00 +H 1.16311e-01 -2.98838e-01 8.51376e-01 7.06829e-01 7.79389e-01 -2.37187e+00 +H 1.87182e+00 -8.20149e-01 1.96726e-01 2.79623e-02 -6.94615e-01 -2.28292e+00 +H 3.31413e+00 -1.62583e+00 8.04265e-01 -1.12137e+00 -1.26920e-01 -3.27993e+00 +H 2.65020e+00 -2.40492e+00 -6.10791e-01 3.47079e-01 2.52025e+00 1.66345e+00 +H 3.32034e-01 3.51886e-01 -7.43438e-01 4.17390e-01 -8.75100e-01 1.65483e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 7.21584e-01 -3.34173e-01 6.10505e-02 4.94960e-01 -2.18346e-02 -5.24479e-01 +O 2.78044e+00 -1.48638e+00 -1.59571e-01 -1.21552e+00 2.00902e+00 -1.43774e+00 +H 1.21706e-01 -4.47381e-01 8.04134e-01 -4.38763e-01 6.56603e-01 -3.77351e-02 +H 1.70835e+00 -8.16705e-01 1.09512e-01 1.27739e-01 -3.61706e-01 -6.67080e-01 +H 3.15446e+00 -1.72401e+00 6.43581e-01 1.63978e+00 -1.09897e+00 2.41762e+00 +H 2.58238e+00 -2.25839e+00 -6.68801e-01 -3.92941e-02 -1.05842e+00 -5.27001e-01 +H 6.80781e-01 4.35320e-01 -5.39106e-01 -5.68899e-01 -1.24645e-01 7.76416e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 8.41905e-01 -2.11084e-01 1.73865e-01 -2.72077e+00 2.83546e-02 1.56292e+00 +O 2.72896e+00 -1.47394e+00 -2.64367e-01 5.17837e-01 -1.74729e+00 -1.75784e+00 +H -1.01377e-02 -3.44288e-01 8.12495e-01 2.81594e+00 5.61393e-01 -2.64705e+00 +H 1.81951e+00 -9.99626e-01 8.44537e-02 -1.50935e+00 -7.50010e-02 -5.26121e-01 +H 3.36355e+00 -1.26351e+00 3.85866e-01 1.95054e+00 1.01643e-01 1.20804e+00 +H 2.90231e+00 -2.37392e+00 -6.79216e-01 -6.32062e-01 1.39317e+00 8.95069e-01 +H 6.26947e-01 1.22667e-01 -7.34145e-01 -4.22200e-01 -2.62428e-01 1.26498e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 7.87514e-01 -2.90080e-01 1.82163e-01 -4.01935e+00 -1.39420e+00 4.55743e+00 +O 2.63006e+00 -1.51823e+00 -2.81829e-01 4.28118e+00 -1.30718e+00 6.58307e-01 +H -1.01045e-01 -4.22461e-01 7.76043e-01 3.28867e+00 2.94904e-01 -1.96478e+00 +H 1.72298e+00 -1.08720e+00 7.69499e-02 -5.32595e-01 5.38482e-01 -1.89557e-02 +H 3.50023e+00 -1.38720e+00 2.45703e-01 -2.00394e+00 4.28330e-01 -8.61488e-01 +H 2.67850e+00 -2.47343e+00 -4.32584e-01 -6.54051e-01 -2.33301e-01 -3.12271e-01 +H 5.37688e-01 3.26343e-01 -4.57787e-01 -3.59897e-01 1.67312e+00 -2.05827e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 7.58620e-01 -2.43926e-01 1.26221e-01 -1.27441e+00 1.22964e+00 -7.91988e-01 +O 2.68785e+00 -1.51537e+00 -3.65802e-01 1.14877e+00 -3.76131e-01 3.16286e-01 +H 2.49523e-01 -1.73032e-01 9.33128e-01 -1.92974e-01 1.04158e-01 3.75662e-01 +H 2.06561e+00 -8.82524e-01 8.55218e-02 -1.72552e+00 7.14976e-01 -3.60047e-01 +H 3.51342e+00 -9.56064e-01 -4.88468e-01 -2.99173e-01 -1.90507e+00 4.56325e-01 +H 2.61329e+00 -2.36192e+00 1.79446e-01 1.36954e+00 1.13951e+00 -9.54312e-01 +H 2.58081e-01 3.05775e-01 -5.41403e-01 9.73691e-01 -9.07109e-01 9.58102e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 8.33628e-01 -2.67325e-01 1.76472e-01 -5.09929e+00 2.94436e+00 3.54138e+00 +O 2.62209e+00 -1.57773e+00 -3.18264e-01 2.21771e+00 -8.00981e-01 -9.68291e-01 +H 1.98146e-01 4.37234e-03 1.08144e+00 3.28481e+00 -1.55483e+00 -3.26327e+00 +H 1.87929e+00 -8.07861e-01 -7.65711e-02 1.02063e-02 -1.38080e-01 4.00753e-01 +H 3.54861e+00 -1.43702e+00 -6.19324e-01 -8.28742e-01 3.92583e-01 1.66386e-01 +H 2.63818e+00 -2.37364e+00 2.18292e-01 -3.67568e-01 -3.17163e-01 3.77672e-01 +H 3.39414e-01 2.95001e-01 -4.58066e-01 7.82885e-01 -5.25889e-01 -2.54749e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 8.45129e-01 -2.13369e-01 2.17485e-01 -1.88168e+00 9.33033e-01 -3.78905e-01 +O 2.67549e+00 -1.63077e+00 -3.13910e-01 -5.92319e+00 5.78005e-02 -9.19778e-01 +H 8.45810e-01 2.34765e-01 1.06571e+00 6.89009e-01 -7.21563e-02 5.15475e-01 +H 1.63654e+00 -8.18153e-01 -2.05922e-01 7.64468e-01 -6.93630e-01 6.76876e-01 +H 3.38346e+00 -1.18955e+00 -5.99816e-01 5.03000e+00 2.16468e+00 -1.46275e+00 +H 2.78941e+00 -2.28279e+00 3.17750e-01 9.36780e-01 -1.98642e+00 1.94187e+00 +H 4.59483e-02 9.43767e-02 -2.45544e-01 3.84672e-01 -4.03157e-01 -3.72763e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 8.00806e-01 -1.85576e-01 2.15502e-01 -9.14233e-02 -3.78269e-01 4.73399e+00 +O 2.57386e+00 -1.63196e+00 -3.66935e-01 -4.65756e-01 1.44713e+00 -1.13003e+00 +H 1.02077e+00 2.89948e-01 1.11546e+00 -6.21892e-01 -1.07076e+00 -2.38983e+00 +H 1.58026e+00 -8.08896e-01 -6.97428e-02 7.00215e-01 -1.31805e+00 6.07491e-01 +H 3.30207e+00 -1.13336e+00 -7.41867e-01 5.73517e-01 -3.41652e-01 -8.95594e-02 +H 2.87648e+00 -2.39685e+00 7.63866e-02 6.21179e-01 -1.34091e+00 7.67185e-01 +H 7.78207e-01 4.10880e-01 -4.72525e-01 -7.15900e-01 3.00257e+00 -2.49913e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 8.29125e-01 -1.92860e-01 2.93277e-01 -5.83768e-01 1.36086e+00 -2.25293e+00 +O 2.62925e+00 -1.70289e+00 -4.98343e-01 -1.80026e+00 -5.99471e-01 1.51210e+00 +H 1.04514e+00 2.95395e-01 1.08550e+00 -1.59959e-01 6.38141e-01 6.86202e-01 +H 1.70690e+00 -9.79054e-01 1.32765e-01 -1.41538e-01 5.80153e-01 -1.73071e+00 +H 3.38089e+00 -1.19323e+00 -8.06519e-01 6.84859e-01 -4.09203e-01 1.49822e-01 +H 2.80970e+00 -2.57693e+00 -5.78557e-02 4.86327e-01 1.27110e+00 -8.23371e-01 +H 4.91900e-01 5.28590e-01 -4.48803e-01 1.51434e+00 -2.84162e+00 2.45888e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 8.73277e-01 -8.56083e-02 3.93998e-01 2.60042e+00 -8.92723e-02 3.25990e+00 +O 2.60171e+00 -1.70650e+00 -4.72963e-01 4.14451e-01 2.92712e+00 -5.59368e-01 +H 7.95054e-01 1.95754e-01 1.36487e+00 4.56868e-01 -6.72333e-01 -1.84200e+00 +H 1.74178e+00 -7.18333e-01 3.55897e-02 -4.36171e-01 -1.20605e-01 -2.67314e-01 +H 3.56509e+00 -1.68365e+00 -6.81117e-01 -1.03496e+00 -4.65039e-02 3.81373e-01 +H 2.33493e+00 -2.52920e+00 -1.41406e-01 -1.87158e-01 -2.21502e+00 6.62144e-01 +H 7.96986e-02 1.19283e-01 -3.79859e-02 -1.81333e+00 2.16610e-01 -1.63481e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 9.44872e-01 -3.98793e-02 3.62868e-01 -1.93341e+00 -8.14424e-01 1.38924e+00 +O 2.52182e+00 -1.78185e+00 -5.12270e-01 -4.81015e+00 -1.08939e+00 1.56332e+00 +H 5.42477e-01 -1.98271e-01 1.26771e+00 1.41231e+00 8.16819e-03 -7.03722e-01 +H 1.67850e+00 -1.21816e+00 -1.81264e-01 7.20465e-01 1.14904e+00 6.39636e-02 +H 3.34303e+00 -1.50843e+00 -7.40594e-01 4.14236e+00 2.10061e+00 -1.07326e+00 +H 2.36938e+00 -2.68614e+00 -7.21863e-01 -2.36712e-01 -1.43760e+00 -3.39573e-01 +H 8.21225e-02 2.29238e-01 -1.56580e-02 7.05122e-01 8.36137e-02 -8.99999e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.11497e+00 -2.42921e-02 4.02016e-01 -4.58048e+00 5.26947e+00 -3.29413e-01 +O 2.49597e+00 -1.69946e+00 -5.41923e-01 4.74595e+00 -2.76795e+00 1.90255e+00 +H 6.80620e-01 2.90731e-02 1.24786e+00 9.23383e-02 1.56036e-02 1.66361e+00 +H 1.51831e+00 -8.51394e-01 2.58253e-01 2.12363e+00 -3.93654e+00 -1.61426e+00 +H 3.50731e+00 -1.42630e+00 -3.09136e-01 -3.36777e+00 -2.56809e-01 -1.02227e+00 +H 2.66453e+00 -2.71142e+00 -3.30928e-01 -1.12001e+00 2.50502e+00 -8.53026e-01 +H 2.95357e-01 2.13230e-01 -1.81743e-01 2.10633e+00 -8.28869e-01 2.52765e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 9.41308e-01 -1.92342e-02 4.22323e-01 -2.07919e+00 1.43872e-01 -1.36060e+00 +O 2.46536e+00 -1.72924e+00 -5.15290e-01 7.75889e-01 4.49757e+00 4.03821e-02 +H 6.62930e-01 -1.62252e-02 1.39347e+00 2.10710e-01 -5.11749e-02 -1.97566e+00 +H 1.71889e+00 -9.52000e-01 -8.96812e-02 2.34340e-01 4.95939e-01 6.05033e-01 +H 3.42264e+00 -1.73856e+00 -5.95457e-01 4.05840e-01 8.65950e-01 1.90903e-01 +H 2.21011e+00 -2.57766e+00 -5.45632e-01 -2.00612e+00 -5.13029e+00 -1.42243e-01 +H 1.44004e-01 2.48820e-01 -2.35466e-01 2.45858e+00 -8.21813e-01 2.64220e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.00900e+00 -6.40284e-02 3.73179e-01 3.94437e+00 -3.78117e+00 3.60528e+00 +O 2.53215e+00 -1.74932e+00 -5.91077e-01 -2.11902e+00 -2.82859e+00 2.77941e-01 +H 7.90924e-01 2.19900e-01 1.25858e+00 3.67850e-01 -3.27609e-01 8.55522e-01 +H 1.81015e+00 -9.46516e-01 -4.86559e-02 4.37277e-01 -3.86297e-01 -2.38881e-01 +H 3.47654e+00 -1.78670e+00 -3.42263e-01 -4.44325e-01 -3.53633e-02 4.54434e-02 +H 2.11936e+00 -2.76096e+00 -6.19283e-01 1.67237e+00 3.74653e+00 2.02462e-01 +H 4.97913e-01 4.19238e-01 -1.36413e-01 -3.85851e+00 3.61241e+00 -4.74783e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.00766e+00 -1.04632e-02 3.53825e-01 -9.49288e-01 5.11626e-01 1.39602e+00 +O 2.45526e+00 -1.74933e+00 -5.13891e-01 2.76783e+00 -2.28141e+00 -2.15932e+00 +H 6.78485e-01 -1.03890e-01 1.30881e+00 4.68866e-01 6.00529e-01 -2.15653e+00 +H 1.83163e+00 -1.11041e+00 -2.35197e-01 -2.69623e+00 3.24951e+00 1.60236e+00 +H 3.38768e+00 -1.58757e+00 -3.79154e-01 6.65783e-01 5.39903e-01 2.03948e-01 +H 2.25662e+00 -2.65272e+00 -3.45433e-01 -5.96311e-01 -1.57322e+00 2.82730e-01 +H 6.16198e-01 7.92593e-01 -7.46890e-02 3.39362e-01 -1.04690e+00 8.30692e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 9.25100e-01 -1.66967e-01 3.56538e-01 -1.38270e+00 1.97803e+00 1.08465e+00 +O 2.48235e+00 -1.58876e+00 -5.34370e-01 -2.63450e-01 -2.62964e+00 7.28987e-01 +H 8.38357e-01 1.01174e-01 1.32615e+00 -1.26890e-01 7.93166e-02 -1.91778e+00 +H 1.74535e+00 -8.99224e-01 1.69167e-01 4.28259e-01 1.26518e+00 -1.08094e+00 +H 3.45206e+00 -1.68830e+00 -5.56673e-01 -2.74991e-01 2.64574e-01 2.24332e-01 +H 2.12566e+00 -2.46378e+00 -1.86194e-01 8.60543e-01 8.41965e-01 -1.02626e+00 +H 6.95090e-01 5.71204e-01 -3.32292e-01 7.59102e-01 -1.79940e+00 1.98698e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 9.17420e-01 -2.01700e-01 3.45260e-01 -5.71825e-01 -3.95469e-01 1.14421e+00 +O 2.49839e+00 -1.68968e+00 -5.07526e-01 -3.70397e+00 -5.77752e+00 -8.90868e-02 +H 8.38936e-01 1.71805e-01 1.25794e+00 1.46907e-01 -1.45434e-01 -1.30555e+00 +H 1.72228e+00 -1.18529e+00 -8.38772e-02 -2.18294e-01 2.33015e+00 1.00057e+00 +H 3.37920e+00 -1.46139e+00 -6.11497e-01 2.92353e+00 6.66869e-01 7.58992e-02 +H 2.24336e+00 -2.67791e+00 -2.86065e-01 1.73026e+00 2.32900e+00 -9.55229e-01 +H 1.04656e+00 4.60681e-01 -3.29711e-01 -3.06653e-01 9.92454e-01 1.29216e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 8.85380e-01 -1.63494e-01 4.50336e-01 2.32907e+00 -1.90831e+00 3.40539e+00 +O 2.61089e+00 -1.64251e+00 -4.81350e-01 -6.44888e+00 -3.14113e+00 -1.44005e+00 +H 1.17866e+00 2.72953e-01 1.32010e+00 -9.37948e-01 -5.55867e-01 -2.05332e+00 +H 1.86702e+00 -9.91106e-01 -9.84172e-02 -6.08944e-02 6.51114e-01 4.36638e-01 +H 3.49309e+00 -1.46040e+00 -4.25830e-01 3.97024e+00 2.18704e-01 -1.18745e-01 +H 2.15825e+00 -2.48458e+00 -9.33965e-01 2.36105e+00 2.40108e+00 1.27450e+00 +H 5.21039e-01 4.28325e-01 -1.46209e-01 -1.21264e+00 2.33438e+00 -1.50442e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 8.78413e-01 -1.34195e-01 3.27509e-01 8.06677e-01 -5.09838e-01 -5.23692e-01 +O 2.52368e+00 -1.59456e+00 -5.44748e-01 3.70912e+00 7.64213e+00 3.20696e+00 +H 1.15484e+00 3.07866e-01 1.09864e+00 5.43651e-01 1.00466e+00 1.70636e+00 +H 1.69921e+00 -9.41252e-01 -9.01353e-02 1.86474e-01 -3.36980e-01 -6.90929e-01 +H 3.45262e+00 -1.37353e+00 -9.22573e-02 -2.76032e+00 -1.89293e+00 -1.71219e+00 +H 2.20069e+00 -2.37370e+00 -7.92993e-01 -9.29820e-01 -5.92615e+00 -1.36724e+00 +H -2.34806e-02 7.67575e-02 1.87726e-01 -1.55564e+00 1.90906e-02 -6.19384e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 9.31131e-01 -2.59908e-01 4.45518e-01 -2.76300e+00 -8.25306e-01 -6.44481e-01 +O 2.57856e+00 -1.60749e+00 -5.18372e-01 8.87601e-01 -2.40543e+00 -4.40922e-01 +H 7.32608e-01 1.60936e-01 1.31515e+00 1.70409e-01 -6.25652e-01 -6.78399e-01 +H 1.77948e+00 -1.01144e+00 1.43016e-01 -2.87338e-01 1.59182e-02 -4.13017e-01 +H 3.37594e+00 -1.60517e+00 7.50203e-02 -5.14547e-01 -6.17822e-01 -1.12015e+00 +H 2.44086e+00 -2.53748e+00 -1.00807e+00 5.40349e-01 2.88482e+00 1.90065e+00 +H 7.83719e-02 -7.04875e-01 4.54875e-02 1.96652e+00 1.57344e+00 1.39634e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 8.94887e-01 -1.80375e-01 3.98066e-01 -2.20865e+00 2.62042e+00 2.71246e+00 +O 2.65758e+00 -1.53738e+00 -5.63104e-01 -3.92780e-01 -3.83228e+00 -2.50262e+00 +H 1.17608e+00 4.97886e-01 1.12687e+00 -3.58495e-01 -1.77113e+00 -1.87150e+00 +H 1.92098e+00 -1.17554e+00 -3.32787e-02 -1.16476e+00 1.40750e+00 9.86486e-01 +H 3.57966e+00 -1.27421e+00 -3.90856e-01 -2.27170e-01 -6.48295e-01 -8.74311e-02 +H 2.35556e+00 -2.47880e+00 -9.82711e-01 1.91147e+00 2.98885e+00 1.33557e+00 +H -1.24219e-01 -6.07590e-02 4.86654e-01 2.44042e+00 -7.65038e-01 -5.73046e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 7.90353e-01 -3.03026e-01 4.10892e-01 2.39823e+00 4.85151e+00 1.93464e-01 +O 2.59597e+00 -1.54686e+00 -5.87351e-01 -1.37819e+00 -1.71107e+00 -9.83876e-01 +H 9.11277e-01 5.67078e-01 1.03966e+00 -6.03438e-01 -3.42005e+00 -2.18826e+00 +H 1.72902e+00 -7.87775e-01 -2.98411e-01 -3.94886e-02 -8.37341e-01 8.69765e-01 +H 3.48287e+00 -1.16544e+00 -5.86378e-01 2.20922e-01 -6.28254e-01 -4.31786e-01 +H 2.42681e+00 -2.48267e+00 -1.03956e+00 9.78474e-01 3.10852e+00 1.20923e+00 +H 2.18170e-01 -9.37964e-01 7.63003e-01 -1.57654e+00 -1.36322e+00 1.33149e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 8.09182e-01 -2.58248e-01 5.17879e-01 3.45031e-01 -2.61938e+00 -1.06263e+00 +O 2.69222e+00 -1.56956e+00 -5.24971e-01 -1.91148e+00 -3.09393e-01 -1.22708e+00 +H 9.20649e-01 4.27108e-01 1.12904e+00 4.74560e-01 2.35651e+00 1.37798e+00 +H 1.93561e+00 -6.88673e-01 -8.21745e-02 -1.01877e+00 -1.65194e+00 -1.31859e-01 +H 3.58524e+00 -1.27165e+00 -4.48280e-01 1.44196e+00 1.07023e-01 -1.66819e-01 +H 2.57067e+00 -2.13290e+00 -1.39234e+00 1.27095e-01 1.82702e+00 2.20324e+00 +H 3.53854e-01 -9.38437e-01 1.08165e+00 5.41704e-01 2.90169e-01 -9.92840e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 7.71071e-01 -3.08036e-01 5.21768e-01 1.43382e+00 1.69338e+00 -1.57367e+00 +O 2.66259e+00 -1.55535e+00 -6.73249e-01 -4.37100e-01 8.59242e-01 8.97562e+00 +H 9.21146e-01 6.65943e-01 2.96710e-01 -6.30466e-01 -1.27840e+00 4.78061e-01 +H 1.69002e+00 -7.64656e-01 2.14414e-01 -4.77341e-01 -6.81618e-01 -9.68098e-02 +H 3.55557e+00 -1.35901e+00 -6.00717e-01 2.58771e+00 4.00222e-01 -4.55963e-01 +H 2.33710e+00 -1.62968e+00 -1.45672e+00 -2.50986e+00 -7.84616e-01 -8.05186e+00 +H 5.24736e-01 -3.83329e-01 1.44670e+00 3.31672e-02 -2.08271e-01 7.24677e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 8.49810e-01 -3.60792e-01 6.78509e-01 -6.96818e-02 -2.89562e-01 9.16849e-02 +O 2.60636e+00 -1.53931e+00 -6.42676e-01 -1.12045e+00 3.34984e-01 -1.44523e+00 +H 3.33737e-01 3.45885e-01 2.15901e-01 5.33520e-01 -7.73438e-01 7.76455e-01 +H 1.54697e+00 -1.03202e+00 9.28880e-02 3.70279e-01 9.27789e-01 2.38566e-01 +H 3.51114e+00 -1.38545e+00 -3.91462e-01 7.35858e-01 7.55838e-02 7.39220e-01 +H 2.62146e+00 -1.29130e+00 -1.60371e+00 -3.82657e-01 -4.36702e-01 9.95400e-01 +H 7.93782e-01 -3.89324e-01 1.67167e+00 -6.69413e-02 1.61359e-01 -1.39608e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 8.87945e-01 -3.02318e-01 6.41041e-01 2.20538e+00 -1.11524e+00 -1.58711e+00 +O 2.59317e+00 -1.55660e+00 -7.30552e-01 -2.33800e+00 8.13276e-01 -2.18314e+00 +H 2.31333e-01 2.13159e-01 1.77445e-01 -7.08912e-01 9.92256e-01 3.71909e-01 +H 1.67304e+00 -6.30281e-01 -2.28932e-01 -6.42116e-02 -1.20298e+00 1.54608e+00 +H 3.44019e+00 -1.48657e+00 -2.70050e-01 4.13699e-01 -2.24243e-01 -1.05877e+00 +H 2.53362e+00 -1.71035e+00 -1.76905e+00 1.19508e+00 4.51682e-01 3.33389e+00 +H 1.37423e+00 1.45608e-01 1.36442e+00 -7.03033e-01 2.85205e-01 -4.22850e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 9.56937e-01 -3.49192e-01 7.16551e-01 -1.15211e+00 -3.14453e-01 -1.16823e+00 +O 2.53578e+00 -1.46116e+00 -7.32498e-01 -3.77577e+00 3.58120e+00 -1.38315e+00 +H 9.02340e-02 1.00008e-01 4.82142e-01 1.48088e+00 -5.97724e-01 3.47759e-01 +H 1.59604e+00 -9.45232e-01 -1.08499e-01 2.17390e-01 2.42382e-01 9.08076e-01 +H 3.16577e+00 -2.01601e+00 -4.48507e-01 3.78977e+00 -3.23182e+00 2.52629e+00 +H 2.30894e+00 -1.78769e+00 -1.58594e+00 -5.50002e-01 -2.34132e-01 -1.52180e+00 +H 1.55238e+00 2.51761e-01 1.16899e+00 -1.01618e-02 5.54509e-01 2.90960e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.01842e+00 -2.82888e-01 6.21722e-01 -1.22870e+00 -3.45019e+00 -7.15706e-01 +O 2.47324e+00 -1.48771e+00 -7.86463e-01 1.11892e-01 -5.87554e+00 -6.36589e-01 +H 8.30072e-02 -4.50810e-01 3.70576e-01 7.10883e-01 8.43220e-01 3.57706e-01 +H 1.76596e+00 -7.38288e-01 -1.17922e-02 -3.92715e-01 -8.15571e-01 -8.48028e-01 +H 2.72294e+00 -2.39131e+00 -1.60190e-01 -8.20550e-01 3.66886e+00 -2.61812e+00 +H 2.04708e+00 -1.96258e+00 -1.66966e+00 1.45375e+00 1.93139e+00 3.16877e+00 +H 1.30327e+00 5.29704e-01 9.07179e-01 1.65420e-01 3.69786e+00 1.29180e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.16115e+00 -2.15445e-01 6.46880e-01 -4.57563e+00 -2.23798e+00 7.93615e-01 +O 2.37030e+00 -1.54240e+00 -7.56030e-01 1.90938e+00 2.29502e+00 -2.27678e-01 +H 1.74008e-01 -6.29458e-01 5.47368e-01 3.29313e+00 1.52755e+00 4.96247e-01 +H 1.86286e+00 -7.79090e-01 -1.32177e-02 -3.56643e-02 3.94773e-01 -6.98353e-01 +H 2.21478e+00 -2.36493e+00 -4.22515e-01 -4.10237e-02 -4.09092e+00 2.13229e+00 +H 1.98950e+00 -1.64041e+00 -1.59485e+00 -7.89602e-01 5.84864e-01 -2.56335e+00 +H 1.05652e+00 7.12266e-01 7.71723e-01 2.39545e-01 1.52676e+00 6.71945e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.16957e+00 -1.65060e-01 7.44142e-01 -9.07889e-01 4.49898e+00 5.74525e-01 +O 2.32674e+00 -1.64794e+00 -7.71448e-01 -6.33553e-02 2.59947e+00 -1.17168e+00 +H 2.57644e-01 -4.29078e-01 9.34514e-01 -3.70410e-01 -8.14049e-02 3.00701e-01 +H 1.44481e+00 -6.16514e-01 -8.87614e-02 1.13428e+00 -1.42547e+00 -8.43015e-01 +H 2.28650e+00 -2.56835e+00 -7.79793e-01 -1.69299e-01 -2.72449e+00 5.00257e-01 +H 2.36710e+00 -1.45167e+00 -1.71918e+00 2.38079e-01 1.81727e-01 3.79869e-02 +H 1.14938e+00 8.88734e-01 5.85119e-01 1.38529e-01 -3.04889e+00 6.01259e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.20819e+00 -2.17988e-01 7.86912e-01 -1.37346e+00 -1.41231e+00 9.02128e-01 +O 2.29397e+00 -1.61678e+00 -8.78084e-01 -1.27141e+00 -1.15709e+00 1.62937e+00 +H 3.33222e-01 -3.04020e-01 1.36082e+00 2.41954e+00 6.82526e-01 -2.10935e+00 +H 1.52482e+00 -9.10947e-01 -5.20860e-03 2.86435e-02 -6.10519e-01 4.60152e-01 +H 2.11927e+00 -2.58828e+00 -9.32949e-01 4.79473e-01 1.18918e+00 -4.29235e-01 +H 2.74157e+00 -1.24763e+00 -1.62148e+00 4.79920e-01 -4.17340e-02 -1.09784e+00 +H 1.45130e+00 5.93672e-01 3.40700e-01 -7.62642e-01 1.35000e+00 6.44892e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.25898e+00 -2.53663e-01 7.37934e-01 -1.62178e+00 -4.27050e+00 3.73116e+00 +O 2.21366e+00 -1.57722e+00 -8.53328e-01 2.48900e+00 5.82572e+00 4.36059e-01 +H 6.66477e-01 -4.26758e-01 1.54272e+00 1.00931e+00 9.17631e-01 -1.57929e+00 +H 1.42961e+00 -1.10612e+00 5.96228e-02 1.13145e+00 1.01856e+00 -3.74731e-01 +H 2.19865e+00 -2.42592e+00 -1.10678e+00 2.89677e-01 -5.05652e+00 -1.75683e+00 +H 3.13298e+00 -1.10848e+00 -1.07374e+00 -2.91553e+00 -1.81140e+00 7.18948e-01 +H 1.27741e+00 5.87566e-01 3.94943e-01 -3.82114e-01 3.37655e+00 -1.17537e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.36813e+00 -1.55592e-01 8.11703e-01 3.27893e+00 9.81996e-02 -5.47987e+00 +O 2.19124e+00 -1.63519e+00 -9.02667e-01 -4.09733e+00 -1.43683e+00 -1.10878e+00 +H 1.03553e+00 -1.55293e-01 1.61205e+00 -3.29102e+00 7.86275e-01 6.98053e+00 +H 1.22460e+00 -1.01653e+00 4.32342e-01 1.20546e+00 -2.71680e+00 -8.69494e-01 +H 1.93915e+00 -2.43660e+00 -1.45516e+00 1.41915e+00 1.59047e+00 1.07931e+00 +H 3.08247e+00 -1.51424e+00 -7.04275e-01 2.41366e+00 -4.50352e-01 -4.14352e-02 +H 9.00657e-01 2.97131e-01 1.21845e-01 -9.28900e-01 2.12916e+00 -5.60268e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.32788e+00 -1.75163e-01 7.24945e-01 4.19379e-01 -2.73459e-01 -4.41758e-01 +O 2.14014e+00 -1.66710e+00 -9.24805e-01 -6.93722e+00 -1.93631e+00 -1.07564e+00 +H 1.30329e+00 -4.03829e-02 1.65628e+00 -2.17821e-01 1.71801e-01 1.41428e+00 +H 1.65710e+00 -1.08164e+00 2.68674e-01 1.59056e-01 4.11210e-01 -1.13008e+00 +H 1.38756e+00 -2.49578e+00 -1.23241e+00 3.98742e+00 3.27281e+00 1.26626e+00 +H 2.97673e+00 -1.98185e+00 -7.43090e-01 2.96680e+00 -1.94582e+00 1.70259e-01 +H 7.15483e-01 3.57580e-01 2.19107e-01 -3.77635e-01 2.99658e-01 -2.03159e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.40866e+00 -2.02860e-01 7.13613e-01 2.51021e+00 3.69102e+00 -2.78936e+00 +O 2.10057e+00 -1.63355e+00 -8.20333e-01 1.54943e-01 -1.40995e+00 -1.44750e+00 +H 1.23091e+00 -7.09477e-01 1.42525e+00 -1.36639e+00 -2.60052e+00 3.96833e+00 +H 2.08907e+00 -6.13354e-01 -2.29629e-02 -8.99806e-01 -9.73424e-01 1.83977e-01 +H 1.19258e+00 -1.86782e+00 -1.11184e+00 1.01865e+00 -5.23362e-02 1.74830e-02 +H 2.71832e+00 -2.35378e+00 -1.04030e+00 -2.23235e-01 4.84557e-01 -6.33050e-04 +H 7.56881e-01 3.95756e-01 3.91525e-01 -1.19434e+00 8.60806e-01 6.76918e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.43815e+00 -5.23849e-02 7.21486e-01 3.59180e+00 -3.35872e+00 1.47655e+00 +O 2.09695e+00 -1.67721e+00 -8.74565e-01 6.87349e-01 -9.89937e-01 -4.10438e-01 +H 1.34871e+00 -6.39313e-01 1.48996e+00 -6.73227e-01 8.52984e-01 4.97556e-01 +H 1.65592e+00 -7.19767e-01 -2.98712e-02 6.02490e-01 -4.36246e-01 -1.20792e+00 +H 1.41544e+00 -2.08944e+00 -1.44696e+00 9.94284e-01 -8.68223e-02 3.10699e-01 +H 2.95867e+00 -2.19257e+00 -8.36598e-01 -1.77727e+00 7.58374e-01 -3.27027e-01 +H 8.49816e-01 6.01862e-01 5.54715e-01 -3.42540e+00 3.26017e+00 -3.39322e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.38212e+00 -6.02587e-02 8.15877e-01 -1.03751e+00 2.03897e+00 -1.90330e+00 +O 2.10081e+00 -1.82017e+00 -8.34894e-01 1.42320e+00 2.19853e-01 -3.90603e-01 +H 7.90212e-01 -1.36326e-01 1.61646e+00 6.23929e-01 -5.22152e-01 -1.11958e+00 +H 1.59063e+00 -8.63535e-01 -5.31279e-02 7.00004e-02 -2.70869e-01 8.05040e-01 +H 1.94456e+00 -2.01347e+00 -1.78675e+00 -6.09238e-01 4.03083e-01 7.22035e-01 +H 3.09702e+00 -1.89198e+00 -8.02627e-01 -1.28000e+00 2.16228e-01 4.77188e-01 +H 1.08328e+00 8.10526e-01 3.29886e-01 8.09635e-01 -2.08512e+00 1.40919e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.39381e+00 4.92031e-03 7.28122e-01 1.83787e+00 -4.16475e+00 -2.04089e-01 +O 2.13929e+00 -1.81207e+00 -8.45291e-01 4.53287e+00 1.41306e+00 1.09950e+00 +H 6.05801e-01 -2.68117e-01 1.19482e+00 -7.85123e-01 9.95874e-01 1.29920e-01 +H 1.76964e+00 -9.83891e-01 -3.92278e-02 -6.26968e-02 5.16187e-01 -3.41973e-01 +H 1.67996e+00 -1.92962e+00 -1.63975e+00 -2.08363e+00 -3.33715e-01 -1.92610e+00 +H 3.10233e+00 -1.60820e+00 -1.24238e+00 -2.60145e+00 -5.74688e-01 1.76319e+00 +H 1.49343e+00 8.02351e-01 2.64182e-01 -8.37867e-01 2.14808e+00 -5.20581e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.41861e+00 -6.62293e-02 6.97437e-01 -1.66088e+00 9.11973e-01 1.33781e+00 +O 2.07529e+00 -1.74296e+00 -7.86225e-01 1.40052e+00 -6.51948e-01 -1.73149e+00 +H 5.39206e-01 -2.65860e-01 1.11601e+00 1.15742e+00 -3.42088e-02 -4.62931e-01 +H 1.89904e+00 -8.98946e-01 -1.09498e-01 5.90484e-02 -6.97654e-02 8.47409e-03 +H 1.36201e+00 -1.64342e+00 -1.51068e+00 2.20521e+00 -6.14453e-01 8.39850e-01 +H 3.08288e+00 -1.96632e+00 -1.04856e+00 -3.50704e+00 7.79851e-01 2.29066e-01 +H 1.44242e+00 9.06262e-01 6.67723e-01 3.45877e-01 -3.21493e-01 -2.20849e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.36548e+00 -8.23804e-02 6.66624e-01 -4.26525e+00 -3.50552e+00 -8.26485e-01 +O 2.08806e+00 -1.79469e+00 -6.90005e-01 -3.40626e+00 4.32208e-01 -2.36219e+00 +H 4.38932e-01 -3.55223e-01 1.07027e+00 3.01531e+00 1.10608e+00 -7.34690e-01 +H 1.97319e+00 -8.58695e-01 1.54738e-01 -1.15363e+00 -5.51153e-01 -7.12909e-01 +H 1.33797e+00 -1.77882e+00 -1.52277e+00 3.84970e+00 -3.72902e-01 3.18375e+00 +H 2.93524e+00 -2.20549e+00 -8.32615e-01 3.32835e-01 -5.78044e-01 -9.82377e-01 +H 1.85205e+00 5.78656e-01 1.03198e+00 1.62720e+00 3.46941e+00 2.43497e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.32891e+00 -5.41569e-02 5.50649e-01 -4.97325e+00 1.64720e+00 3.69015e+00 +O 2.13298e+00 -1.76234e+00 -6.54040e-01 -3.01918e+00 -2.30063e-01 -3.56612e+00 +H 5.07563e-01 -5.69986e-01 1.04872e+00 2.81361e+00 2.32821e+00 -1.07703e+00 +H 1.83392e+00 -7.84289e-01 2.35123e-01 1.80735e+00 -3.13714e+00 -2.56621e+00 +H 1.55775e+00 -1.64559e+00 -1.55977e+00 2.37618e+00 -5.62249e-01 3.20461e+00 +H 2.98766e+00 -2.05543e+00 -8.89047e-01 1.51948e+00 -7.93303e-01 -6.83815e-01 +H 1.96183e+00 3.60041e-01 1.14939e+00 -5.24190e-01 7.47385e-01 9.98338e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.33721e+00 3.66357e-02 5.82428e-01 -4.31740e+00 -1.94726e+00 1.17084e+00 +O 2.10577e+00 -1.76046e+00 -7.76584e-01 3.22407e-01 5.61794e-01 1.79311e+00 +H 4.11541e-01 -2.60589e-01 1.15296e+00 4.17554e+00 1.47948e+00 -2.17526e+00 +H 1.77290e+00 -7.90321e-01 -1.91720e-01 -6.83633e-01 -8.10623e-02 8.09944e-02 +H 1.94035e+00 -1.95588e+00 -1.69076e+00 1.40957e-01 -2.65494e-02 -9.64130e-01 +H 3.01805e+00 -1.89538e+00 -4.80934e-01 1.15371e-01 -5.61766e-01 -6.78436e-01 +H 1.90290e+00 6.49048e-01 1.03642e+00 2.46716e-01 5.75320e-01 7.72810e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.33086e+00 8.01671e-02 6.11477e-01 -5.09939e+00 -3.52863e+00 -2.78477e+00 +O 2.11442e+00 -1.96827e+00 -7.49240e-01 -2.63729e+00 3.61811e+00 5.58192e-01 +H 6.16274e-01 2.50849e-01 1.27820e+00 1.29886e-01 -1.12624e+00 -1.02987e+00 +H 1.77120e+00 -7.78087e-01 -5.20603e-02 -1.28212e+00 -1.19874e+00 7.39523e-01 +H 2.32461e+00 -1.64019e+00 -1.62038e+00 7.13661e-01 -6.70619e-01 -6.19211e-01 +H 2.66652e+00 -2.60781e+00 -3.67614e-01 1.65645e+00 -1.36100e+00 3.78703e-01 +H 2.01896e+00 4.97325e-01 9.14529e-01 6.51882e+00 4.26711e+00 2.75743e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.28423e+00 1.49470e-01 3.96756e-01 2.39688e+00 -2.69514e+00 -2.28981e+00 +O 2.14775e+00 -2.02817e+00 -5.71659e-01 -2.30186e+00 1.27113e+00 1.58270e+00 +H 4.82136e-01 1.97185e-01 8.55410e-01 -2.02426e+00 5.88530e-01 1.63966e+00 +H 1.55917e+00 -9.52390e-01 1.57607e-01 3.70564e-01 1.17435e+00 -3.10468e-02 +H 2.53532e+00 -1.59862e+00 -1.28975e+00 9.74013e-01 1.05374e+00 -2.19147e+00 +H 2.67657e+00 -2.78074e+00 -4.16197e-01 8.34754e-01 -1.54008e+00 8.33645e-01 +H 2.03375e+00 6.53861e-01 7.44031e-01 -2.50034e-01 1.47458e-01 4.56327e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.30602e+00 2.45769e-01 3.63097e-01 -7.71839e-01 -1.84324e+00 -4.26368e+00 +O 2.15325e+00 -2.04426e+00 -5.21946e-01 1.14047e+00 -9.01761e-01 -2.24994e+00 +H 3.83720e-01 2.12009e-01 5.88079e-01 -1.02000e+00 -2.74449e-01 1.99584e-01 +H 1.72342e+00 -5.40871e-01 -2.04755e-01 -6.20750e-01 -1.99742e-01 1.18186e+00 +H 2.53769e+00 -2.22347e+00 -1.45827e+00 -9.79318e-01 4.72341e-01 2.32409e+00 +H 2.29482e+00 -2.90782e+00 -5.48739e-02 -2.58563e-01 1.19084e+00 -3.05399e-01 +H 1.83882e+00 5.84209e-01 1.00732e+00 2.51004e+00 1.55598e+00 3.11345e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.39399e+00 2.80866e-01 3.60649e-01 1.17831e+00 -5.37625e-01 3.11645e-01 +O 2.14044e+00 -2.03919e+00 -5.27080e-01 -1.69245e-01 -2.62494e+00 -3.42137e-01 +H 4.53173e-01 3.59928e-02 6.57542e-01 1.81150e+00 -6.94214e-06 -7.33998e-01 +H 1.94885e+00 -4.09144e-01 -2.75145e-01 -2.02810e+00 1.41087e-01 1.44705e+00 +H 2.22763e+00 -2.60861e+00 -1.35696e+00 -4.71308e-02 1.49681e+00 1.30911e+00 +H 1.99069e+00 -2.76926e+00 1.58049e-01 3.29135e-01 1.65986e+00 -1.05315e+00 +H 1.98860e+00 4.70771e-01 1.15071e+00 -1.07447e+00 -1.35261e-01 -9.38450e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.38321e+00 2.67101e-01 3.55392e-01 5.61249e-01 2.75902e+00 1.23596e+00 +O 2.09534e+00 -2.02949e+00 -4.12785e-01 -1.00215e+00 -1.73203e+00 4.24491e-01 +H 4.47954e-01 4.74713e-01 4.17711e-01 -4.47008e-01 -1.32218e-01 -2.41429e-02 +H 1.67954e+00 -6.08063e-01 7.76928e-03 5.32654e-01 -2.02074e+00 -3.59871e-01 +H 1.80647e+00 -2.38794e+00 -1.28345e+00 3.84963e-01 5.37507e-01 5.66715e-01 +H 1.88147e+00 -2.80856e+00 1.97490e-01 5.38380e-01 1.61147e+00 -9.47618e-01 +H 1.94043e+00 8.17640e-01 9.78437e-01 -5.68035e-01 -1.02302e+00 -8.95439e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.35715e+00 1.50097e-01 3.11178e-01 -5.62840e+00 -4.98721e+00 -5.20351e+00 +O 2.16404e+00 -1.99229e+00 -4.19621e-01 -6.11115e-01 -2.40762e+00 -1.04167e+00 +H 4.72618e-01 5.41824e-01 1.84721e-01 -3.87713e-02 -9.26856e-01 -1.01116e-01 +H 1.65020e+00 -8.46803e-01 3.31412e-01 -6.29318e-01 -1.14412e-01 -1.60277e+00 +H 1.98760e+00 -2.48319e+00 -1.29077e+00 3.49262e-01 1.88990e+00 1.04678e+00 +H 1.98403e+00 -2.77155e+00 1.24459e-01 3.69530e-01 8.06012e-03 7.52531e-01 +H 1.81931e+00 6.57399e-01 7.86691e-01 6.18887e+00 6.53804e+00 6.14971e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.38449e+00 1.46521e-01 3.33474e-01 2.63494e-01 5.79581e-01 2.73977e-01 +O 2.13236e+00 -2.02870e+00 -3.91675e-01 -1.19797e+00 -1.32668e+00 -1.31192e+00 +H 4.63619e-01 4.52936e-01 4.01368e-01 2.63482e-01 -4.81288e-01 -7.33650e-02 +H 1.79693e+00 -8.54949e-01 9.61249e-02 -8.46234e-01 -5.22654e-01 -6.22816e-01 +H 1.56483e+00 -2.52435e+00 -1.09072e+00 1.22532e+00 1.55790e+00 1.46456e+00 +H 2.31430e+00 -2.72383e+00 2.54261e-01 2.27838e-01 5.11819e-02 2.44801e-01 +H 2.00957e+00 8.54494e-01 5.27327e-01 6.41072e-02 1.42050e-01 2.47932e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.34853e+00 1.60632e-01 3.92773e-01 3.28859e+00 -2.43636e+00 1.24710e+00 +O 2.11726e+00 -1.96562e+00 -4.86861e-01 2.36601e+00 9.84029e-01 3.80134e+00 +H 4.93018e-01 4.21922e-01 1.79876e-01 -2.68163e+00 7.78040e-01 -1.03790e+00 +H 1.79939e+00 -7.61577e-01 -1.29354e-02 -1.81478e+00 -7.98463e-01 -9.55100e-02 +H 1.83613e+00 -2.51595e+00 -1.15112e+00 -1.45636e+00 -1.72829e+00 -2.96218e+00 +H 2.58995e+00 -2.57132e+00 1.39471e-01 -4.69286e-01 8.82002e-01 -5.73043e-01 +H 2.02650e+00 7.25256e-01 8.07682e-02 7.67341e-01 2.31906e+00 -3.79786e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.39314e+00 1.81823e-01 3.28375e-01 -2.47539e+00 4.24566e-01 8.86385e-01 +O 2.04034e+00 -1.96649e+00 -4.08210e-01 3.08625e+00 -2.28336e+00 -2.60958e+00 +H 5.84032e-01 6.13141e-01 7.07619e-01 4.09356e-01 -1.35215e+00 -3.50200e-01 +H 1.69584e+00 -8.83949e-01 8.42242e-02 1.34170e-01 -2.60519e-01 -6.14737e-01 +H 2.12476e+00 -2.11465e+00 -1.43782e+00 -1.05397e+00 9.48272e-01 2.50748e+00 +H 2.96014e+00 -2.38569e+00 -2.01281e-01 -2.18229e+00 1.15794e+00 4.80484e-01 +H 2.00314e+00 8.79033e-01 3.02539e-01 2.08191e+00 1.36524e+00 -2.99806e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.41028e+00 1.92438e-01 2.69220e-01 1.77020e+00 4.18275e-01 -7.89440e-01 +O 1.97646e+00 -2.03194e+00 -4.06529e-01 3.02183e+00 -1.05038e+00 2.28397e-02 +H 6.79147e-01 1.24008e-01 8.56424e-01 -1.29309e+00 -8.38426e-02 9.70886e-01 +H 1.88590e+00 -9.27515e-01 -3.42923e-02 -3.97752e-01 -2.39096e-01 6.83767e-01 +H 2.25551e+00 -1.82872e+00 -1.32443e+00 -3.60899e-01 -5.08875e-01 -1.02303e-01 +H 2.77983e+00 -2.63662e+00 -7.23487e-02 -2.45577e+00 1.90798e+00 -5.62528e-01 +H 1.98304e+00 9.21979e-01 5.84851e-01 -2.84561e-01 -4.43988e-01 -2.23223e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.45120e+00 2.78536e-01 2.71415e-01 -2.55742e+00 -1.51185e+00 -1.02771e+00 +O 2.02198e+00 -2.06231e+00 -4.36325e-01 2.12644e-01 2.43665e-01 5.47452e-01 +H 9.77633e-01 2.04413e-01 1.10057e+00 -1.02549e+00 -8.47653e-01 4.51327e-01 +H 1.76239e+00 -6.12374e-01 -1.56219e-01 1.54743e-01 -9.22774e-01 5.86092e-01 +H 1.91623e+00 -2.31382e+00 -1.35949e+00 2.00354e-01 -4.53047e-01 3.89005e-02 +H 2.53698e+00 -2.74348e+00 6.16433e-02 -5.54541e-01 7.62706e-01 -8.36663e-01 +H 2.10729e+00 8.56775e-01 5.02795e-01 3.56980e+00 2.72892e+00 2.40658e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.46638e+00 2.52755e-01 2.45993e-01 2.85629e+00 7.85723e-01 7.49829e-02 +O 1.97628e+00 -2.09556e+00 -4.02469e-01 -3.53181e+00 4.19451e+00 3.73842e+00 +H 7.51974e-01 5.69916e-01 8.15085e-01 -2.15994e-01 -3.83794e-01 1.86704e-01 +H 1.60710e+00 -7.29610e-01 -9.37935e-02 -6.84710e-01 -9.58199e-01 1.23182e-01 +H 1.97421e+00 -2.33455e+00 -1.24932e+00 4.64925e-01 -1.95599e+00 -5.35404e+00 +H 2.65018e+00 -2.39983e+00 1.13311e-01 3.00913e+00 -1.83730e+00 1.62317e+00 +H 2.38653e+00 4.95512e-01 6.01082e-01 -1.89773e+00 1.55020e-01 -3.92478e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.45292e+00 2.73418e-01 3.62105e-01 2.90923e+00 7.30409e-01 -5.48883e-01 +O 1.98709e+00 -2.10697e+00 -4.25241e-01 1.05155e+00 -1.07814e+00 1.75207e+00 +H 6.50114e-01 3.79438e-01 9.13629e-01 6.62784e-01 -1.31721e-01 -7.57387e-02 +H 1.73102e+00 -6.69535e-01 -8.34762e-02 -6.31763e-01 -1.39262e-02 8.18782e-01 +H 2.06712e+00 -2.46026e+00 -1.31552e+00 -8.80431e-03 2.31246e-02 -2.40965e-01 +H 2.45295e+00 -2.79435e+00 1.82193e-01 -1.17460e+00 1.83903e+00 -1.47420e+00 +H 2.30722e+00 8.36159e-01 5.90157e-01 -2.80845e+00 -1.36881e+00 -2.31046e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.56318e+00 3.02791e-01 2.24132e-01 -4.41232e-01 -2.08518e+00 -8.81422e-01 +O 1.90444e+00 -2.13442e+00 -4.27005e-01 1.13782e+00 -4.85576e-02 2.23623e+00 +H 8.91388e-01 8.79775e-02 8.71352e-01 -6.24268e-01 7.42901e-01 7.58983e-01 +H 1.81077e+00 -7.99158e-01 -6.78281e-02 8.36531e-01 3.41146e-01 -2.82338e-01 +H 2.16916e+00 -2.24431e+00 -1.33604e+00 1.51057e-01 -1.27832e-01 -8.51932e-01 +H 2.54050e+00 -2.73077e+00 1.12319e-01 -1.44975e+00 1.39479e+00 -1.12744e+00 +H 2.15575e+00 1.00435e+00 5.20600e-01 3.89797e-01 -2.17297e-01 1.47919e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.50942e+00 2.89592e-01 3.59455e-01 3.72689e-01 -1.03526e+00 7.13234e-01 +O 1.90781e+00 -2.08670e+00 -4.39015e-01 5.25732e-01 -3.58615e-01 4.77026e-02 +H 8.52883e-01 3.81497e-01 1.13255e+00 1.79940e+00 6.00589e-01 -1.12421e+00 +H 1.57103e+00 -7.93205e-01 1.40714e-01 6.91994e-01 1.07517e+00 -8.39859e-01 +H 2.26234e+00 -2.36713e+00 -1.33386e+00 -5.49717e-01 5.27219e-01 1.60621e+00 +H 2.30440e+00 -2.64650e+00 2.64854e-01 -2.24435e-01 1.33679e-01 -9.86570e-01 +H 2.45201e+00 7.26420e-01 3.94512e-01 -2.61566e+00 -9.42772e-01 5.83501e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.56405e+00 2.38657e-01 2.65630e-01 1.81225e+00 -3.19122e+00 -2.83333e+00 +O 1.96502e+00 -2.01475e+00 -3.64364e-01 -9.56667e-01 4.11857e-01 -1.08942e+00 +H 8.98654e-01 3.29312e-01 8.58399e-01 -2.96777e+00 1.96368e+00 3.08438e+00 +H 1.65953e+00 -8.27635e-01 -5.26650e-04 8.75858e-01 2.54674e-01 -4.64441e-01 +H 2.26630e+00 -2.25288e+00 -1.24314e+00 -2.20442e-01 2.89256e-01 -6.61038e-01 +H 2.46402e+00 -2.57505e+00 1.82052e-01 9.99258e-01 -1.17728e+00 1.75890e+00 +H 2.21356e+00 8.44076e-01 -4.27237e-02 4.57500e-01 1.44898e+00 2.05005e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.53433e+00 2.14691e-01 2.16434e-01 -5.53372e-01 -8.35819e-01 7.90908e-01 +O 1.84800e+00 -1.98656e+00 -3.46276e-01 -1.05693e-01 -2.72916e+00 -2.07762e+00 +H 8.36809e-01 -3.24094e-02 8.95305e-01 1.26952e+00 1.07847e+00 -9.35572e-01 +H 2.13067e+00 -1.03932e+00 -5.82679e-02 -5.90270e-01 1.04116e+00 8.78395e-01 +H 1.90105e+00 -2.07901e+00 -1.33215e+00 -1.08592e-01 5.70186e-02 7.76631e-01 +H 2.01500e+00 -2.87178e+00 5.72638e-02 3.24252e-01 9.65829e-01 1.18048e-01 +H 2.11348e+00 9.14520e-01 5.28663e-01 -2.35808e-01 4.22589e-01 4.49219e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.58653e+00 3.37644e-01 2.93125e-01 -1.16172e+00 -3.13978e+00 -1.92002e+00 +O 1.93174e+00 -2.12570e+00 -3.40048e-01 -9.08673e-01 2.09868e-01 -2.34392e+00 +H 7.19275e-01 5.51523e-01 6.34659e-01 -1.34188e-01 4.92992e-01 4.39681e-01 +H 1.71975e+00 -1.00028e+00 -5.48492e-02 6.97272e-01 -4.23142e-03 3.07411e-01 +H 1.82219e+00 -2.48526e+00 -1.27398e+00 -1.40494e-01 1.28281e+00 1.26921e+00 +H 2.38988e+00 -2.84207e+00 9.41447e-02 4.61708e-01 8.70834e-02 1.24130e+00 +H 2.29270e+00 8.16618e-01 6.66112e-01 1.18599e+00 1.07125e+00 1.00641e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.50405e+00 3.45734e-01 3.20012e-01 -6.65908e-01 1.23346e+00 -1.33581e-01 +O 1.94844e+00 -2.19226e+00 -4.38067e-01 -3.81086e-01 1.73781e+00 -2.28626e-01 +H 6.22255e-01 9.15728e-01 2.91840e-01 2.40430e+00 -2.08953e+00 -3.25302e-01 +H 1.80741e+00 -7.65412e-01 -3.24680e-01 -3.61724e-01 -2.45620e-03 1.71224e+00 +H 1.56456e+00 -2.56803e+00 -1.25107e+00 4.05258e-01 -8.49333e-02 4.68890e-01 +H 2.53955e+00 -2.82709e+00 2.44046e-02 -4.26817e-01 7.10249e-01 -4.84584e-01 +H 2.19128e+00 9.64492e-01 7.36755e-01 -9.73979e-01 -1.50470e+00 -1.00894e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.54487e+00 4.24602e-01 2.58046e-01 -1.43227e-01 2.44221e-01 2.28456e+00 +O 1.97110e+00 -2.23192e+00 -4.07155e-01 6.45689e-01 5.94439e-02 7.72595e-01 +H 6.60518e-01 5.37389e-01 7.00620e-01 1.84096e-01 -1.41893e-01 -8.64480e-01 +H 1.66238e+00 -5.65956e-01 5.88260e-02 1.50868e-01 -4.06190e-01 -3.64868e-01 +H 1.56849e+00 -2.95124e+00 -9.53093e-01 7.62605e-01 7.70833e-01 8.79745e-01 +H 2.73429e+00 -2.56440e+00 1.48011e-01 -1.41867e+00 -6.33412e-02 -1.27918e+00 +H 2.13156e+00 6.87898e-01 1.04200e+00 -1.81382e-01 -4.63057e-01 -1.42839e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.44714e+00 4.36194e-01 1.65513e-01 8.68497e-01 -7.66382e-01 3.17843e+00 +O 1.97807e+00 -2.17106e+00 -3.37956e-01 -1.92361e+00 -9.50112e-01 -1.12569e+00 +H 6.18972e-01 2.41289e-01 6.75065e-01 -1.56846e-01 3.71417e-01 -6.90581e-01 +H 1.72249e+00 -5.66350e-01 -8.44052e-02 4.55965e-01 1.09084e+00 4.02867e-01 +H 1.32693e+00 -2.76688e+00 -7.92726e-01 -5.06851e-01 1.87952e+00 -1.72071e-01 +H 2.44936e+00 -2.96514e+00 -1.36542e-01 2.21013e+00 -1.39823e-01 1.34072e+00 +H 2.00519e+00 8.60245e-01 9.89259e-01 -9.47282e-01 -1.48541e+00 -2.93368e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.56495e+00 4.42672e-01 2.27874e-01 -2.77630e+00 1.60535e+00 -2.06066e+00 +O 1.92871e+00 -2.24476e+00 -3.44946e-01 2.94189e+00 2.28534e+00 8.76320e-01 +H 6.42529e-01 8.79194e-01 2.88458e-01 1.81542e+00 -1.34836e+00 1.11359e-02 +H 1.76682e+00 -4.50125e-01 -6.36421e-02 -1.07546e+00 -2.55626e+00 -1.27525e+00 +H 1.26205e+00 -2.84791e+00 -5.94061e-01 -5.82300e-01 -1.51469e+00 -5.69541e-01 +H 2.87383e+00 -2.58520e+00 -3.89820e-01 -2.28207e+00 -2.97544e-02 -1.89287e-01 +H 2.17306e+00 5.72411e-01 8.91344e-01 1.95882e+00 1.55843e+00 3.20733e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.56791e+00 4.21475e-01 1.49241e-01 1.14262e+00 -1.61131e+00 9.35999e-01 +O 1.90262e+00 -2.21034e+00 -2.54009e-01 1.01332e+00 -3.67441e+00 -1.28179e+00 +H 6.78408e-01 7.82568e-01 -2.67127e-02 2.94868e-01 3.52818e-01 5.36455e-01 +H 1.55806e+00 -6.21785e-01 2.16100e-01 2.06092e-01 6.69001e-01 -6.69219e-01 +H 1.37032e+00 -3.06706e+00 -4.51911e-01 3.75960e-01 2.44517e+00 7.59537e-01 +H 2.78832e+00 -2.65780e+00 -5.22249e-01 -1.57423e+00 1.87082e+00 8.14913e-01 +H 2.14926e+00 7.92469e-01 8.87382e-01 -1.45857e+00 -5.21171e-02 -1.09588e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.57458e+00 4.10255e-01 1.31371e-01 -7.47965e-01 -6.74237e-01 9.41570e-01 +O 1.92274e+00 -2.13217e+00 -2.77595e-01 -3.74937e+00 2.27872e-01 1.07502e+00 +H 7.02886e-01 7.29389e-01 -2.60576e-01 1.32614e+00 1.01854e-01 1.07087e+00 +H 1.56407e+00 -6.81685e-01 -3.02576e-03 8.85777e-01 9.28726e-01 4.42954e-01 +H 1.31661e+00 -2.91799e+00 -2.94129e-01 4.43686e-01 1.24901e+00 1.74113e-01 +H 2.70757e+00 -2.48497e+00 -5.85364e-01 2.94542e+00 -7.09517e-01 -1.06086e+00 +H 1.81961e+00 7.77150e-01 1.08562e+00 -1.10368e+00 -1.12374e+00 -2.64367e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.57684e+00 2.72232e-01 1.18204e-01 5.56159e+00 -3.43518e+00 4.69116e+00 +O 1.86315e+00 -2.07464e+00 -2.09766e-01 3.36590e+00 7.94287e-01 -5.74582e-01 +H 9.96342e-01 8.08460e-01 -2.75616e-01 -3.57544e+00 3.48868e+00 -2.31290e+00 +H 1.91570e+00 -9.64285e-01 1.47879e-02 -1.32757e+00 -3.61732e-01 -7.08832e-01 +H 1.08622e+00 -2.55183e+00 2.61479e-02 -8.12790e-01 -9.66851e-01 5.06969e-01 +H 2.74319e+00 -2.56488e+00 -2.40828e-01 -1.90444e+00 4.09408e-01 1.83299e-01 +H 2.02179e+00 6.24270e-01 9.53030e-01 -1.30719e+00 7.14568e-02 -1.78497e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.65989e+00 2.19935e-01 7.54613e-03 2.73225e-01 2.76574e+00 -2.90149e+00 +O 1.91120e+00 -1.95763e+00 -2.47060e-01 2.14351e+00 -6.10518e+00 3.44923e-01 +H 1.01652e+00 7.65989e-01 -4.23250e-01 -1.06329e+00 2.61650e-01 -1.07170e+00 +H 1.61880e+00 -7.60792e-01 4.21693e-02 -7.06797e-02 -2.99086e+00 -7.04838e-01 +H 1.32260e+00 -2.79324e+00 6.38549e-02 2.21267e+00 2.67818e+00 -1.07421e+00 +H 2.95449e+00 -2.31002e+00 -3.76880e-01 -4.34376e+00 1.33184e+00 6.11910e-01 +H 1.75187e+00 5.58409e-01 8.28534e-01 8.48259e-01 2.05867e+00 4.79561e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.66274e+00 2.16590e-01 7.69055e-02 -1.55416e+00 5.25250e+00 1.06459e+00 +O 1.78546e+00 -1.96924e+00 -1.18164e-01 -1.91645e+00 -7.43444e-01 -3.35033e-01 +H 9.52365e-01 7.09646e-01 -5.32738e-01 2.16475e+00 -1.54795e+00 2.02238e+00 +H 1.55987e+00 -9.19866e-01 2.34056e-01 -3.36021e-01 1.28353e-01 -4.99606e-01 +H 1.30454e+00 -2.73661e+00 1.88764e-01 1.19728e-01 -6.22624e-01 2.72786e-01 +H 2.71186e+00 -2.03555e+00 -8.29039e-02 2.17331e+00 -9.21223e-01 4.51797e-02 +H 1.82256e+00 8.08201e-01 9.28959e-01 -6.51215e-01 -1.54561e+00 -2.57014e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.62992e+00 2.11504e-01 3.55845e-02 -1.50840e+00 6.02804e+00 2.55249e-01 +O 1.90221e+00 -2.02080e+00 -2.03152e-01 -2.33291e+00 -3.12808e+00 1.26615e+00 +H 1.00531e+00 7.15625e-01 -6.40704e-01 1.68315e+00 -2.09225e+00 1.68577e+00 +H 1.72015e+00 -8.80808e-01 1.63771e-01 -8.35362e-02 -8.14067e-01 -6.38765e-01 +H 1.23498e+00 -2.79049e+00 1.62159e-01 2.92306e+00 2.52172e+00 -1.31603e+00 +H 2.82739e+00 -2.30554e+00 -3.26037e-01 -5.47527e-01 -3.81263e-01 2.64780e-01 +H 1.75805e+00 9.19193e-01 7.77432e-01 -1.33914e-01 -2.13392e+00 -1.51721e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.71507e+00 3.50447e-01 6.47427e-02 1.11150e+00 -2.09101e+00 3.64420e+00 +O 1.86385e+00 -2.05872e+00 -2.10285e-01 -4.53349e+00 1.64530e+00 2.10657e+00 +H 1.36372e+00 8.53753e-01 -6.04777e-01 -1.44741e+00 1.98955e+00 -2.54449e+00 +H 1.78903e+00 -1.01561e+00 -1.75390e-02 8.88003e-02 5.46592e-01 -5.29989e-01 +H 1.29232e+00 -2.55904e+00 4.32597e-01 1.48727e+00 -2.84163e-01 -1.02944e+00 +H 2.65908e+00 -2.31043e+00 -5.74052e-01 2.99303e+00 -1.90640e+00 -8.43492e-01 +H 1.34759e+00 6.46492e-01 9.26193e-01 3.00277e-01 1.00160e-01 -8.03126e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.64205e+00 2.24715e-01 -1.87940e-02 8.73334e-01 2.03120e+00 2.05027e+00 +O 1.86489e+00 -2.07248e+00 -1.28292e-01 2.44769e+00 -3.66630e-01 -2.00357e+00 +H 1.25049e+00 5.81726e-01 -7.84800e-01 -1.30782e+00 1.33506e+00 -1.28935e+00 +H 1.86454e+00 -7.37350e-01 -1.47521e-01 2.44438e-01 -2.47014e+00 -1.71432e-02 +H 1.44609e+00 -2.29091e+00 6.89182e-01 1.88007e-01 -1.23620e+00 9.77921e-01 +H 2.78691e+00 -2.46373e+00 -3.08713e-01 -2.29310e+00 3.36473e-01 1.05982e+00 +H 1.27016e+00 4.29802e-01 8.63395e-01 -1.52594e-01 3.70277e-01 -7.78059e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.65225e+00 2.70896e-01 -3.52386e-02 -2.20611e-01 1.13752e+00 -2.69747e+00 +O 1.82420e+00 -2.12209e+00 -9.15139e-02 2.09500e+00 -2.51484e+00 -3.10571e-01 +H 1.38210e+00 8.11336e-01 -8.41481e-01 7.06888e-01 -1.52460e+00 6.25875e-01 +H 1.71128e+00 -1.06353e+00 2.59102e-03 -3.73406e-01 4.16893e-01 7.72980e-01 +H 1.93231e+00 -2.82511e+00 6.35069e-01 -6.88383e-01 1.83518e+00 -7.35811e-01 +H 2.66893e+00 -2.25673e+00 -6.13428e-01 -1.11569e+00 2.06517e-01 3.07855e-01 +H 1.30711e+00 8.73134e-01 5.95693e-01 -4.03786e-01 4.43262e-01 2.03719e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.64997e+00 2.53959e-01 -1.21153e-01 1.48898e-01 3.98693e+00 -1.17869e-01 +O 1.89084e+00 -2.07005e+00 5.33716e-02 6.29148e-01 -4.82078e-02 -1.98057e+00 +H 1.56602e+00 6.03106e-01 -1.02070e+00 -1.16191e-01 -4.25693e-01 -1.10177e-01 +H 1.62805e+00 -6.83017e-01 1.13213e-01 2.08710e-01 -3.27711e+00 -2.23655e-01 +H 1.83850e+00 -2.71224e+00 7.51991e-01 1.92292e-01 -8.06357e-01 1.64543e-01 +H 2.34265e+00 -2.41266e+00 -7.81446e-01 -8.55289e-01 1.62765e-01 2.01547e+00 +H 1.24356e+00 8.37131e-01 5.25048e-01 -2.07633e-01 4.07702e-01 2.52239e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.64648e+00 2.90418e-01 -1.13711e-01 2.06581e-01 -4.79807e-01 -2.31472e-02 +O 1.85636e+00 -2.08182e+00 -2.35475e-02 1.86508e-02 6.14793e-01 2.17376e-01 +H 1.63620e+00 5.69097e-01 -1.03399e+00 -3.34463e-01 1.23279e+00 -2.88850e-02 +H 1.58000e+00 -7.90278e-01 -1.83549e-01 1.60788e-01 -1.67550e-01 1.30430e+00 +H 1.70010e+00 -2.58827e+00 7.68635e-01 -1.70062e-01 -9.20990e-02 7.31360e-01 +H 1.88780e+00 -2.71350e+00 -7.18811e-01 4.93746e-02 -8.14082e-01 -1.22793e+00 +H 1.17008e+00 8.11934e-01 5.71779e-01 6.91501e-02 -2.93970e-01 -9.73064e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.62730e+00 3.10426e-01 -2.45265e-01 -1.09471e+00 6.25517e-01 9.75272e-01 +O 1.91259e+00 -2.14994e+00 1.20113e-01 -9.48185e-02 -3.85607e+00 6.15647e-01 +H 1.04902e+00 6.26972e-01 -9.85295e-01 7.77431e-01 -7.25961e-01 2.31857e-01 +H 1.94055e+00 -7.46753e-01 -2.21878e-01 -1.17850e+00 7.90522e-01 4.42439e-01 +H 1.98584e+00 -2.74474e+00 9.45485e-01 1.10278e-01 2.22543e+00 -8.92075e-01 +H 1.78349e+00 -2.95263e+00 -4.77783e-01 1.85231e-01 2.01531e+00 -2.02112e-02 +H 1.13160e+00 6.41591e-01 5.86438e-01 1.29505e+00 -1.07468e+00 -1.35292e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.62562e+00 3.35592e-01 -2.17366e-01 3.32167e-01 -1.72337e+00 -2.73610e+00 +O 1.84979e+00 -2.11913e+00 8.33420e-02 1.45904e-01 -1.99122e-01 1.60267e+00 +H 1.06907e+00 4.99821e-01 -9.86475e-01 -2.25696e-01 1.22088e+00 -5.30005e-01 +H 1.50809e+00 -7.11791e-01 -2.09823e-01 1.06998e+00 -3.74074e-01 2.00253e+00 +H 1.94300e+00 -2.63958e+00 9.52312e-01 -3.43060e-01 1.15159e+00 -1.96357e+00 +H 1.43344e+00 -2.67526e+00 -5.68313e-01 -1.73736e-01 -8.70778e-01 -1.93724e-01 +H 1.33179e+00 8.43107e-01 5.10716e-01 -8.05573e-01 7.94840e-01 1.81826e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.57837e+00 3.47865e-01 -2.24675e-01 3.37498e+00 -5.93097e+00 5.39494e-01 +O 2.00318e+00 -2.17299e+00 1.54252e-01 -3.92080e-02 3.70503e+00 -6.18251e+00 +H 1.13491e+00 5.91392e-01 -9.63014e-01 -2.30758e+00 1.10114e+00 -3.96353e+00 +H 1.68927e+00 -8.54882e-01 1.18358e-02 1.42988e-01 4.31094e-01 -1.72794e-02 +H 1.90442e+00 -2.67490e+00 8.73195e-01 -7.00185e-01 -2.92122e+00 4.93857e+00 +H 1.74437e+00 -2.73547e+00 -6.23644e-01 3.84410e-01 7.58035e-01 9.00306e-01 +H 1.40420e+00 9.16695e-01 4.42623e-01 -8.55514e-01 2.85682e+00 3.78488e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.49977e+00 3.21128e-01 -2.63843e-01 1.35628e+00 -1.20605e+00 5.48206e+00 +O 1.98333e+00 -2.17553e+00 1.39930e-01 -1.13798e-01 7.29115e-01 -3.04953e+00 +H 1.27859e+00 5.56625e-01 -1.10909e+00 -1.07539e+00 1.94395e+00 -3.12314e+00 +H 1.78947e+00 -1.00325e+00 -2.01022e-01 -1.23635e-01 -2.96551e-01 1.78622e+00 +H 1.92084e+00 -2.51014e+00 1.06308e+00 -1.13383e-01 -6.60283e-02 -1.08806e+00 +H 1.95248e+00 -2.81359e+00 -6.79006e-01 3.93671e-02 1.13788e+00 2.91380e+00 +H 1.45956e+00 1.04321e+00 5.04502e-01 3.05564e-02 -2.24232e+00 -2.92135e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.49167e+00 2.61269e-01 -2.62884e-01 -1.03286e+00 3.77599e+00 1.62112e-01 +O 1.99801e+00 -2.02338e+00 1.16227e-01 6.98724e-01 -2.79157e+00 9.28620e-01 +H 8.69774e-01 7.09508e-01 -9.03012e-01 8.29678e-01 -1.19962e+00 4.71561e-01 +H 1.92626e+00 -1.09100e+00 -2.06184e-01 -8.83759e-01 1.98800e+00 5.29006e-01 +H 1.66854e+00 -2.41792e+00 9.59599e-01 5.78211e-02 9.69125e-01 -6.50618e-01 +H 2.05845e+00 -2.67922e+00 -5.73740e-01 1.00591e-01 -6.37609e-01 -5.23291e-01 +H 1.63511e+00 1.06528e+00 3.48532e-01 2.29772e-01 -2.10424e+00 -9.17420e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.45995e+00 2.72265e-01 -2.36529e-01 -4.24882e-01 -1.88266e+00 1.86751e-02 +O 2.03752e+00 -2.11297e+00 1.33185e-01 9.88615e-01 2.37061e-01 -1.61955e+00 +H 1.09231e+00 5.97288e-01 -1.04753e+00 -4.93934e-01 1.40459e-01 -8.79586e-01 +H 1.75635e+00 -1.04051e+00 -7.09632e-02 -1.53276e-01 -7.59648e-02 1.01183e+00 +H 1.92843e+00 -2.69084e+00 9.36693e-01 3.14461e-01 9.26541e-01 -1.04752e+00 +H 2.76678e+00 -2.33403e+00 -5.31288e-01 -1.19189e+00 -3.35506e-01 1.69745e+00 +H 1.94742e+00 9.83980e-01 1.31418e-01 9.60939e-01 9.90114e-01 8.18723e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.41587e+00 2.39617e-01 -1.53383e-01 9.49701e-01 3.57425e+00 -1.50010e+00 +O 1.97875e+00 -2.03959e+00 9.28108e-02 -3.69422e+00 -3.40520e-01 4.90248e+00 +H 8.89786e-01 5.37386e-01 -9.76425e-01 7.63325e-01 -1.34656e+00 1.55711e+00 +H 1.85408e+00 -8.41606e-01 3.90623e-02 -7.24298e-01 -5.33991e-01 -5.37888e-01 +H 1.80092e+00 -2.50112e+00 1.06588e+00 6.16997e-01 1.76776e+00 -3.56850e+00 +H 2.78690e+00 -2.33742e+00 -1.90133e-01 3.45534e+00 -1.43264e+00 -1.22473e+00 +H 2.11879e+00 9.87433e-01 -1.27401e-01 -1.36686e+00 -1.68834e+00 3.71673e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.32805e+00 2.43805e-01 -1.99062e-01 2.90775e+00 3.08493e+00 -2.94078e+00 +O 2.05919e+00 -2.03287e+00 1.48196e-01 3.91539e-01 -3.44802e+00 2.10720e+00 +H 8.33383e-01 5.66584e-01 -1.07828e+00 1.34078e+00 -1.30206e+00 2.64246e+00 +H 1.73583e+00 -9.60918e-01 -4.74037e-02 -1.40299e-01 1.06955e-01 -4.54130e-01 +H 1.56997e+00 -2.52212e+00 1.01726e+00 2.31838e+00 1.72954e+00 -3.59397e+00 +H 2.89429e+00 -2.55744e+00 -2.71752e-01 -2.97318e+00 1.77898e+00 1.68497e+00 +H 2.29423e+00 8.00264e-01 -2.98317e-01 -3.84490e+00 -1.95035e+00 5.54271e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.34296e+00 2.50492e-01 -2.56001e-01 -1.91142e+00 -3.09594e+00 6.53168e-01 +O 2.07688e+00 -2.04343e+00 1.40739e-01 1.49975e+00 -1.07988e+00 7.13385e-01 +H 7.57033e-01 4.27789e-02 -1.00821e+00 4.10512e-01 1.44430e+00 -2.94411e-01 +H 1.63246e+00 -8.56072e-01 -2.30884e-02 1.67998e+00 7.96122e-01 4.29991e-02 +H 1.53383e+00 -2.34673e+00 9.03357e-01 9.63036e-01 -4.48561e-01 -4.61096e-01 +H 3.06277e+00 -2.45161e+00 1.72756e-01 -3.38077e+00 1.55307e+00 1.12737e-01 +H 2.01632e+00 9.10067e-01 -3.18913e-01 7.38842e-01 8.30988e-01 -7.66840e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.36951e+00 1.57565e-01 -3.28723e-01 -3.26351e+00 -2.57852e+00 -1.89881e+00 +O 2.13968e+00 -2.07075e+00 2.11487e-01 -1.09858e+00 1.11679e+00 -1.93043e+00 +H 6.81264e-01 6.27662e-02 -1.09760e+00 2.05291e+00 1.56010e+00 1.79689e+00 +H 1.44977e+00 -1.04969e+00 1.22977e-02 2.96243e+00 9.67794e-01 2.00007e-02 +H 1.78278e+00 -2.40536e+00 9.87190e-01 -1.19836e+00 -1.68272e+00 2.59328e+00 +H 3.08850e+00 -2.07571e+00 3.45304e-01 6.78184e-01 5.32193e-01 -2.96208e-01 +H 1.85765e+00 9.77186e-01 -2.01966e-01 -1.33049e-01 8.45505e-02 -2.84739e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.31502e+00 2.26372e-01 -3.94131e-01 7.67902e-01 -2.28693e-01 7.00512e-01 +O 2.16134e+00 -2.03427e+00 2.46174e-01 3.84474e-01 2.21337e+00 -1.53322e+00 +H 5.54794e-01 3.35135e-01 -1.00777e+00 6.55165e-01 1.84996e-01 7.11082e-01 +H 1.78142e+00 -9.03109e-01 -7.85286e-02 -7.44682e-01 -1.93447e-02 1.51106e-01 +H 1.65247e+00 -2.71084e+00 6.38191e-01 -1.53170e+00 -1.13646e+00 6.96276e-01 +H 3.01297e+00 -2.06216e+00 6.55856e-01 1.20691e+00 5.90614e-02 3.85244e-01 +H 1.53973e+00 1.01355e+00 1.79400e-01 -7.38040e-01 -1.07302e+00 -1.11114e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.32981e+00 3.22458e-01 -5.18510e-01 -5.21223e-01 -1.91127e+00 1.96503e-01 +O 2.15989e+00 -2.10207e+00 3.42433e-01 4.47627e+00 7.36565e+00 6.76475e-01 +H 4.17103e-01 4.39073e-01 -8.84512e-01 8.29620e-01 -4.22397e-01 -6.18442e-02 +H 1.67656e+00 -9.63757e-01 -2.30767e-01 1.47093e-01 3.42919e-01 8.46272e-01 +H 1.63246e+00 -2.81004e+00 3.55279e-01 -3.21051e+00 -4.61775e+00 5.66528e-01 +H 2.76475e+00 -1.94963e+00 1.18582e+00 -2.07442e+00 -8.45337e-01 -2.45776e+00 +H 1.27340e+00 8.27249e-01 3.06176e-01 3.53097e-01 8.81271e-02 2.33760e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.34554e+00 2.66746e-01 -5.60766e-01 2.98172e-01 -2.98822e-01 4.07831e+00 +O 2.19691e+00 -2.09366e+00 3.48096e-01 1.36571e+00 2.24843e+00 1.34825e+00 +H 5.19315e-01 -4.56727e-02 -8.81460e-01 -1.89987e+00 -3.74669e-01 -1.66894e+00 +H 1.66687e+00 -7.29401e-01 -7.92009e-02 8.80943e-01 9.65867e-01 -2.00796e-01 +H 1.43761e+00 -2.59395e+00 9.18903e-02 -5.40496e-01 -1.50767e+00 5.87622e-01 +H 2.59479e+00 -2.26991e+00 1.28015e+00 -1.56447e+00 4.71637e-02 -2.38311e+00 +H 9.74044e-01 8.47930e-01 2.28015e-01 1.46000e+00 -1.08033e+00 -1.76130e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.36642e+00 1.53164e-01 -4.83847e-01 7.77983e-02 -1.07910e-01 3.40599e-01 +O 2.17638e+00 -2.01704e+00 3.44256e-01 -6.95315e-01 -2.11688e+00 2.38614e-01 +H 1.17392e+00 7.57380e-02 -1.46105e+00 2.43741e-01 1.13919e+00 1.69645e+00 +H 1.80904e+00 -1.05538e+00 1.68735e-01 -8.79034e-01 3.45545e-01 -1.27616e+00 +H 1.58772e+00 -2.87424e+00 2.29182e-01 1.31996e+00 2.59161e+00 4.39027e-01 +H 2.57798e+00 -1.97044e+00 1.22429e+00 1.62594e-01 -6.59715e-01 2.52616e-01 +H 1.35465e+00 1.03961e+00 -2.08316e-02 -2.29790e-01 -1.19182e+00 -1.69117e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.24584e+00 1.49314e-01 -4.17391e-01 2.25800e+00 7.15712e-01 -1.38352e+00 +O 2.19905e+00 -1.90003e+00 3.54938e-01 -9.58368e-01 -3.22577e+00 -2.74489e+00 +H 1.46775e+00 2.43223e-01 -1.41794e+00 -6.43111e-01 -4.39687e-02 2.18896e+00 +H 1.77627e+00 -9.06156e-01 -2.81162e-02 -1.03267e+00 7.72400e-02 -3.92298e-01 +H 1.87000e+00 -2.85222e+00 1.14221e-01 5.66043e-01 2.69154e+00 1.91565e-01 +H 2.46890e+00 -1.95876e+00 1.22995e+00 9.47960e-01 1.07606e-01 2.90790e+00 +H 1.87401e+00 7.91535e-01 2.98070e-02 -1.13779e+00 -3.22358e-01 -7.67773e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.20718e+00 1.91241e-01 -5.36211e-01 -1.70525e+00 -2.99968e+00 3.79198e+00 +O 2.22752e+00 -1.98682e+00 3.69075e-01 2.73567e+00 -7.66771e-01 1.38408e+00 +H 1.48952e+00 1.55142e-01 -1.38278e+00 1.35287e+00 1.70345e-02 -4.49143e+00 +H 1.74497e+00 -1.15218e+00 2.32533e-01 -1.57041e+00 1.72707e+00 -9.17362e-01 +H 1.79233e+00 -2.82650e+00 4.70420e-01 -1.25314e+00 -7.83140e-01 -2.40636e-01 +H 2.82484e+00 -1.90907e+00 1.15115e+00 -8.49173e-02 1.48630e-01 -5.07229e-01 +H 1.41884e+00 1.01634e+00 -1.97873e-01 5.25205e-01 2.65684e+00 9.80552e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.21041e+00 1.20061e-01 -5.24680e-01 8.96700e-01 1.69802e+00 -3.42451e+00 +O 2.31585e+00 -1.92436e+00 3.71581e-01 -7.40511e-01 4.03042e-01 -1.99603e+00 +H 1.33283e+00 6.39058e-01 -1.45803e+00 -1.84810e-01 -2.27513e+00 2.84665e+00 +H 2.08956e+00 -9.04165e-01 3.82530e-02 -6.99108e-01 -8.88189e-01 -1.26436e-01 +H 1.59823e+00 -2.56507e+00 1.30884e-01 5.38383e-01 7.07867e-01 2.37884e-02 +H 2.47830e+00 -2.00950e+00 1.29235e+00 4.47531e-01 -5.13862e-02 1.76206e+00 +H 1.06466e+00 8.90765e-01 1.99052e-02 -2.58161e-01 4.05737e-01 9.14577e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.19962e+00 1.27361e-01 -5.18583e-01 3.06393e+00 2.00843e+00 -4.25845e+00 +O 2.29269e+00 -2.02456e+00 4.10356e-01 -4.07502e+00 -1.78246e+00 -4.25936e+00 +H 1.39363e+00 9.30655e-01 -1.23876e+00 -9.47542e-02 -3.47775e+00 2.47386e+00 +H 1.95475e+00 -1.13761e+00 2.53505e-02 6.20051e-02 6.81546e-01 2.57412e-02 +H 1.45550e+00 -2.63121e+00 4.47802e-01 1.94045e+00 1.06910e+00 -1.97592e-01 +H 2.62272e+00 -1.98343e+00 1.24835e+00 1.84832e+00 5.41867e-01 4.20612e+00 +H 4.88961e-01 5.30203e-01 -1.15296e-01 -2.74499e+00 9.59274e-01 2.00964e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.13213e+00 1.30221e-01 -6.03982e-01 -1.82813e+00 -4.01044e-01 2.30740e+00 +O 2.33024e+00 -1.91617e+00 3.54610e-01 2.45226e+00 4.86857e+00 2.44871e+00 +H 1.76587e+00 5.99591e-01 -1.14453e+00 -9.67098e-02 7.87862e-01 -2.01051e-01 +H 1.77403e+00 -8.79999e-01 2.73286e-01 3.55431e-01 -1.40173e+00 -1.38503e+00 +H 1.72364e+00 -2.61523e+00 3.90166e-01 -1.68045e+00 -2.10293e+00 3.63229e-01 +H 2.91231e+00 -1.84992e+00 1.22665e+00 -1.61806e+00 -7.09905e-01 -2.34186e+00 +H 3.38361e-01 6.91708e-01 -2.61692e-01 2.41565e+00 -1.04089e+00 -1.19136e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.27783e+00 1.30831e-01 -5.05570e-01 1.67125e+00 -1.15223e+00 3.54258e-01 +O 2.22491e+00 -1.99608e+00 3.98245e-01 4.39636e+00 -2.43872e+00 3.78183e+00 +H 1.84428e+00 7.84089e-01 -9.13422e-01 1.72894e-01 3.09588e-01 -2.51376e-01 +H 1.78836e+00 -1.37922e+00 -1.35711e-01 -2.46931e+00 3.09632e+00 -2.19858e+00 +H 2.01302e+00 -2.88978e+00 6.61990e-01 -1.00221e+00 -6.04168e-01 -5.02101e-01 +H 2.96251e+00 -1.68231e+00 9.94125e-01 -1.01975e+00 2.01921e-01 -9.85835e-01 +H 4.03699e-01 4.38488e-01 -6.02732e-01 -1.74932e+00 5.87364e-01 -1.98284e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.13428e+00 1.13969e-01 -5.63176e-01 -1.85990e+00 3.87335e-01 -8.88935e-01 +O 2.20106e+00 -1.90161e+00 4.73222e-01 -2.19323e+00 1.95409e+00 2.37352e-02 +H 1.53952e+00 8.98885e-01 -9.41902e-01 9.56499e-01 1.05394e-01 2.30215e-01 +H 1.70478e+00 -1.00702e+00 1.17407e-02 -2.26854e-01 -8.66814e-01 -2.36226e-01 +H 2.06263e+00 -2.79672e+00 1.71997e-01 -8.48883e-02 -5.43998e-01 -5.04723e-01 +H 3.09474e+00 -1.65652e+00 5.68114e-01 2.24993e+00 -8.82154e-02 3.38115e-01 +H 2.25913e-01 2.23307e-01 -9.79140e-01 1.15839e+00 -9.47788e-01 1.03781e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.10166e+00 1.51040e-01 -4.48663e-01 5.31805e+00 2.63521e+00 -1.08941e+00 +O 2.30063e+00 -1.95017e+00 4.52705e-01 1.92995e+00 2.01361e+00 -1.50765e-01 +H 1.70110e+00 8.65031e-01 -1.10996e+00 -2.35756e+00 -2.99600e+00 2.92930e+00 +H 1.79969e+00 -8.64081e-01 2.09993e-02 -7.05482e-02 -1.33753e-01 1.26004e-01 +H 2.12913e+00 -2.46632e+00 -3.13762e-01 -8.72815e-01 -1.57741e+00 -1.29685e+00 +H 3.32272e+00 -2.02976e+00 4.37015e-01 -1.91584e+00 7.54832e-01 5.95300e-01 +H 3.43785e-01 -2.94245e-03 -9.63626e-01 -2.03123e+00 -6.96419e-01 -1.11362e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.18949e+00 1.03536e-01 -4.77883e-01 -9.34109e-01 -1.52870e+00 -9.88139e-01 +O 2.26110e+00 -1.92411e+00 4.20268e-01 1.04068e+00 -2.54722e+00 -1.46368e+00 +H 1.82152e+00 7.66409e-01 -8.02455e-01 1.98469e-01 -1.26522e-01 5.97092e-02 +H 1.62020e+00 -8.78972e-01 -1.53612e-01 7.24909e-01 7.53918e-01 4.74246e-01 +H 2.63456e+00 -2.76819e+00 -8.20145e-02 -1.17964e+00 2.65581e+00 1.52661e+00 +H 2.68104e+00 -1.91016e+00 1.29860e+00 -2.35139e-01 8.86563e-02 -3.47918e-01 +H 6.02501e-01 -1.52256e-01 -1.24153e+00 3.84875e-01 7.04030e-01 7.39221e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.15407e+00 8.93870e-02 -4.41767e-01 -5.06373e+00 5.55272e+00 -7.48655e-01 +O 2.40427e+00 -1.82030e+00 3.67920e-01 -7.45841e-01 -9.70021e-01 3.29521e+00 +H 1.49114e+00 1.00288e+00 -6.04658e-01 7.54691e-01 -6.94307e-01 2.55731e-01 +H 1.72291e+00 -6.39767e-01 -5.57054e-01 2.19931e+00 -3.35454e+00 3.07003e-02 +H 2.44038e+00 -2.74678e+00 2.98984e-02 5.14380e-02 7.71145e-01 6.91452e-01 +H 2.17923e+00 -1.86855e+00 1.43548e+00 9.20785e-01 -6.87775e-02 -4.33536e+00 +H 2.30202e-01 1.67538e-01 -8.94885e-01 1.88330e+00 -1.23622e+00 8.10954e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.10921e+00 -8.48406e-02 -3.80868e-01 -3.73992e-01 4.95729e+00 -8.17275e-01 +O 2.36464e+00 -1.83746e+00 2.67807e-01 -2.68175e+00 2.36417e+00 4.69030e+00 +H 1.68045e+00 7.75813e-01 -3.76560e-01 -8.70053e-01 -2.34295e+00 5.50255e-01 +H 1.51331e+00 -1.00081e+00 -3.42410e-02 1.01374e+00 -3.64057e-01 -1.56286e+00 +H 2.81445e+00 -2.56941e+00 -3.11740e-03 1.82486e+00 -3.41351e+00 -1.50067e+00 +H 1.98374e+00 -2.00826e+00 1.19328e+00 1.32503e+00 -2.83548e-01 -1.53665e+00 +H 5.73211e-01 6.05458e-02 -1.18017e+00 -2.37779e-01 -9.17411e-01 1.76988e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.01385e+00 -2.90205e-02 -4.01281e-01 1.67852e+00 5.02988e-01 3.23105e+00 +O 2.36763e+00 -1.79231e+00 2.70648e-01 2.41891e+00 -2.93782e+00 1.16270e+00 +H 1.45502e+00 6.74266e-01 1.80088e-01 -1.29151e+00 -8.76066e-01 -1.62202e+00 +H 1.79809e+00 -1.10132e+00 -1.77288e-01 -9.95421e-01 1.36322e+00 -1.46561e+00 +H 3.10725e+00 -2.32586e+00 -1.84924e-01 -1.76507e+00 9.91360e-01 8.48442e-01 +H 1.84867e+00 -2.28175e+00 9.48153e-01 6.30831e-01 -1.15807e-01 -5.31045e-01 +H 6.42690e-01 3.27085e-01 -1.17541e+00 -6.76199e-01 1.07211e+00 -1.62344e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 9.68613e-01 -1.93007e-02 -4.12497e-01 -8.16844e-01 -6.53373e+00 -5.86515e+00 +O 2.44678e+00 -1.78560e+00 3.02735e-01 4.02741e+00 -1.81475e+00 -1.24672e+00 +H 1.07122e+00 7.55636e-01 -4.66240e-02 8.99657e-01 7.06589e+00 3.39767e+00 +H 1.71986e+00 -7.44646e-01 -1.30700e-01 -1.05406e-01 -4.37326e-01 1.79920e-01 +H 3.43280e+00 -2.13621e+00 -8.06811e-02 -4.10950e+00 1.51230e+00 1.56562e+00 +H 2.08621e+00 -2.52417e+00 8.32566e-01 1.50761e-01 4.73032e-01 -3.44726e-01 +H 9.41702e-01 9.84825e-02 -1.43575e+00 -4.60533e-02 -2.65400e-01 2.31350e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 9.34256e-01 -2.29929e-03 -4.17791e-01 3.61149e-01 -2.13537e+00 6.01321e-01 +O 2.51747e+00 -1.75483e+00 3.06373e-01 1.44242e+00 -3.71794e+00 1.58549e+00 +H 8.88892e-01 8.67265e-01 -6.01974e-02 5.27386e-02 1.11129e+00 5.44519e-01 +H 1.78698e+00 -1.20404e+00 -1.70784e-01 1.59418e-01 1.07795e+00 4.00744e-01 +H 3.51426e+00 -1.66541e+00 1.91368e-01 -1.78988e+00 3.12694e-01 -2.59908e-01 +H 2.31844e+00 -2.72344e+00 6.60215e-01 2.28016e-01 2.82521e+00 -1.16098e+00 +H 8.57857e-01 4.84558e-02 -1.34781e+00 -4.53809e-01 5.26210e-01 -1.71123e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 9.27637e-01 -7.26612e-02 -4.70722e-01 1.07386e+00 -3.50101e+00 4.39456e-01 +O 2.55391e+00 -1.73500e+00 3.64968e-01 -4.80495e+00 -1.72841e+00 -7.70714e-01 +H 6.95156e-01 6.86608e-01 7.70078e-04 -4.72008e-01 1.98343e+00 1.42953e+00 +H 1.68032e+00 -9.55671e-01 -8.02927e-02 2.13400e-01 5.35215e-01 3.59178e-01 +H 3.40523e+00 -1.48372e+00 5.05386e-01 4.02430e+00 1.27249e+00 6.30478e-01 +H 2.42397e+00 -2.68548e+00 5.92941e-01 -1.19783e-02 9.98702e-01 -2.77806e-01 +H 9.55125e-01 8.51849e-02 -1.39053e+00 -2.25305e-02 4.39555e-01 -1.81017e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 8.00805e-01 -1.13834e-01 -5.18635e-01 4.26783e-01 -1.17666e-02 4.96155e+00 +O 2.59043e+00 -1.71851e+00 4.11349e-01 -6.36407e-01 9.26737e-01 3.05758e-01 +H 4.01697e-01 6.49746e-01 7.84858e-02 1.17474e+00 -1.83995e+00 -2.23845e+00 +H 1.74014e+00 -6.61606e-01 2.70208e-02 -9.30161e-01 -2.72099e-01 -5.98407e-01 +H 3.08167e+00 -1.73935e+00 1.26507e+00 -4.14661e-01 1.97883e-01 -7.34042e-01 +H 2.01937e+00 -2.50146e+00 4.03956e-01 1.86317e-01 -1.09976e-01 3.06487e-02 +H 1.01992e+00 9.66756e-02 -1.40384e+00 1.93352e-01 1.10920e+00 -1.72707e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 8.85191e-01 -1.49841e-01 -4.71980e-01 1.02205e+00 -3.96211e+00 8.43013e-01 +O 2.60975e+00 -1.65549e+00 3.69441e-01 9.24551e-01 -1.12950e+00 1.02725e+00 +H 3.70968e-01 3.90540e-01 5.50434e-02 -1.93924e+00 1.89433e+00 1.86422e+00 +H 1.92319e+00 -8.69567e-01 1.21312e-01 -8.60760e-01 -2.24447e-01 -3.90419e-02 +H 3.17874e+00 -1.58505e+00 1.17201e+00 -3.39105e-01 5.40992e-01 -5.90604e-01 +H 2.24116e+00 -2.56635e+00 4.26630e-01 -2.10565e-01 6.28189e-01 -4.47990e-01 +H 1.31884e+00 3.77365e-01 -1.07122e+00 1.40295e+00 2.25265e+00 -2.65664e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 9.50450e-01 -1.51970e-01 -4.23625e-01 -1.38204e+00 8.34649e-01 4.28925e-02 +O 2.57572e+00 -1.69651e+00 2.64658e-01 1.06952e+00 -3.08485e+00 3.60209e+00 +H 2.47299e-01 2.94848e-01 6.77608e-02 -1.21570e-01 -7.73538e-01 7.54323e-01 +H 1.74878e+00 -1.00423e+00 -8.24260e-02 1.84617e-01 -1.26715e-01 4.47259e-01 +H 2.77779e+00 -1.65148e+00 1.33242e+00 -7.50745e-01 8.82759e-02 -3.79771e+00 +H 2.49356e+00 -2.72242e+00 9.41090e-02 5.39032e-03 2.77750e+00 1.57574e-01 +H 1.11562e+00 5.26390e-01 -1.06554e+00 9.94878e-01 2.84674e-01 -1.20638e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 8.99752e-01 -1.62993e-01 -4.45729e-01 -1.49453e+00 5.24806e+00 -3.03436e+00 +O 2.64513e+00 -1.70845e+00 3.04307e-01 -2.18099e+00 7.35676e-01 3.37834e+00 +H 6.97689e-02 1.29352e-01 1.68467e-02 1.03011e+00 -1.24889e+00 2.73844e-01 +H 1.76487e+00 -8.96032e-01 -1.50876e-01 4.91035e-01 -3.42174e-01 5.69995e-01 +H 2.30234e+00 -1.92422e+00 1.29664e+00 1.39858e+00 6.04989e-01 -3.23814e+00 +H 2.64029e+00 -2.55056e+00 -1.45880e-01 8.18659e-02 -7.68435e-01 -4.45952e-01 +H 9.60535e-01 7.65207e-01 -1.11472e+00 6.73896e-01 -4.22919e+00 2.49633e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 8.86161e-01 -1.43949e-01 -4.84401e-01 1.43183e+00 -1.98719e+00 5.63012e-01 +O 2.61812e+00 -1.63409e+00 3.67420e-01 -1.63193e+00 4.42528e+00 3.94751e+00 +H 3.33163e-02 -2.50196e-01 -4.72141e-02 -1.94036e-01 2.92926e-01 1.79764e-01 +H 1.82396e+00 -6.99828e-01 8.36184e-02 -8.28738e-01 -1.37045e+00 -6.58782e-01 +H 2.69595e+00 -1.93438e+00 1.29178e+00 1.65998e-01 -2.20369e-01 -7.69728e-01 +H 2.84399e+00 -2.21327e+00 -2.73270e-01 1.25054e+00 -3.34814e+00 -3.06301e+00 +H 1.19499e+00 7.38148e-01 -4.91097e-01 -1.93632e-01 2.20803e+00 -1.98761e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 8.76164e-01 -2.04714e-01 -5.26058e-01 4.29698e+00 -2.11733e+00 -2.14584e-01 +O 2.57777e+00 -1.70262e+00 3.63897e-01 -1.48791e+00 1.76488e+00 5.48524e-01 +H -4.57560e-03 -1.88334e-01 -3.18292e-01 -3.65252e+00 5.68988e-01 8.97271e-01 +H 1.71116e+00 -1.00488e+00 1.45556e-01 -8.98532e-04 -2.53444e-01 -9.83293e-01 +H 2.76997e+00 -1.97166e+00 1.24555e+00 3.01427e-01 -4.52710e-01 1.23753e+00 +H 3.03964e+00 -2.19055e+00 -2.84602e-01 7.26578e-01 -9.28949e-01 -1.38172e+00 +H 1.31108e+00 6.32173e-01 -5.55812e-01 -1.83634e-01 1.41846e+00 -1.03772e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 8.50643e-01 -1.60484e-01 -5.39215e-01 1.66953e+00 -9.15488e-02 4.05031e-01 +O 2.63854e+00 -1.63570e+00 4.27116e-01 -4.73324e-01 4.99040e-01 5.30241e-03 +H -8.53657e-02 -2.32458e-01 -7.13985e-01 -3.12377e-01 4.62467e-01 -2.64608e-01 +H 1.76724e+00 -1.14550e+00 1.10413e-01 2.59214e-02 4.52704e-01 -3.88922e-01 +H 2.53120e+00 -2.07580e+00 1.29024e+00 2.60820e-01 -3.08231e-01 -3.45363e-01 +H 3.05626e+00 -2.14966e+00 -2.88854e-01 -9.25522e-02 -2.58946e-01 4.49696e-01 +H 1.26976e+00 6.84936e-01 -8.19696e-01 -1.07804e+00 -7.55418e-01 1.38774e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 9.00523e-01 -4.70991e-02 -5.81543e-01 -2.59957e+00 -1.59169e-01 -5.59085e-01 +O 2.57300e+00 -1.72040e+00 4.28509e-01 -3.75112e-01 5.30093e+00 -5.84247e+00 +H -1.31094e-01 -2.35424e-01 -7.38925e-01 3.49380e+00 6.23593e-01 5.61442e-01 +H 1.95602e+00 -9.14510e-01 7.72845e-02 -2.22148e-01 -6.79991e-01 2.39518e-01 +H 2.42122e+00 -2.01679e+00 1.23866e+00 -7.59977e-01 -2.89764e+00 5.58052e+00 +H 2.96484e+00 -2.16284e+00 -3.07102e-01 6.91286e-01 -1.44082e+00 -3.05958e-01 +H 1.07649e+00 8.47452e-01 -9.44890e-01 -2.28254e-01 -7.46822e-01 3.26005e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 8.92894e-01 -1.38412e-01 -4.65394e-01 2.75721e+00 5.33633e-01 2.98148e+00 +O 2.59410e+00 -1.74896e+00 4.47886e-01 -2.52687e+00 -1.26933e+00 2.01232e+00 +H 3.35178e-01 -4.31825e-01 -1.14336e+00 -1.22893e+00 -8.31434e-01 -2.03303e+00 +H 1.73950e+00 -7.42226e-01 -1.04985e-01 -8.50333e-01 -1.36255e+00 -8.45635e-02 +H 2.09435e+00 -2.50776e+00 1.01659e+00 1.96366e+00 2.52572e+00 -2.14834e+00 +H 3.22480e+00 -2.14876e+00 -1.48562e-01 3.24379e-01 -5.70275e-01 -1.55766e-01 +H 1.31595e+00 7.07048e-01 -6.18927e-01 -4.39162e-01 9.74221e-01 -5.72095e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 9.07789e-01 -3.45852e-02 -4.73262e-01 -1.03551e+00 1.74307e+00 -3.51022e+00 +O 2.53389e+00 -1.64815e+00 3.72548e-01 3.67501e-01 -1.60932e+00 2.01376e-01 +H 3.78678e-01 3.45913e-02 -1.49706e+00 2.50819e+00 -2.65399e-01 4.50093e+00 +H 1.78249e+00 -9.53502e-01 -1.11185e-01 1.32203e-02 -2.32425e-01 -3.23972e-01 +H 2.22154e+00 -1.90965e+00 1.31654e+00 1.00913e+00 -3.63080e-02 -2.34737e+00 +H 3.03111e+00 -2.38064e+00 -2.05862e-01 -1.78489e+00 2.02385e+00 2.15947e+00 +H 1.32931e+00 8.73225e-01 -2.88176e-01 -1.07755e+00 -1.62344e+00 -6.80123e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 9.73140e-01 -1.38747e-01 -4.69941e-01 2.41690e+00 3.52077e+00 5.01280e+00 +O 2.52216e+00 -1.80174e+00 2.94016e-01 1.44275e-01 3.01386e+00 -9.94969e+00 +H 4.18645e-01 -2.01529e-01 -1.18182e+00 -2.32710e+00 -1.25105e-01 -2.92890e+00 +H 1.97935e+00 -9.49200e-01 3.19514e-02 -8.45535e-01 -9.00119e-02 -5.11530e-01 +H 2.55468e+00 -2.06602e+00 1.09134e+00 7.44116e-01 -3.42455e+00 9.30661e+00 +H 3.07776e+00 -2.20044e+00 -4.09734e-01 -2.00321e-01 4.81141e-02 9.12412e-01 +H 8.70850e-01 7.96152e-01 4.74261e-03 6.77537e-02 -2.94314e+00 -1.84173e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 9.55029e-01 1.93237e-02 -3.47405e-01 -5.72507e-02 1.20309e+00 1.66275e-01 +O 2.52937e+00 -1.78621e+00 2.72692e-01 -2.13464e-01 -6.39842e-01 1.08795e+00 +H 4.73446e-01 2.09354e-01 -1.15785e+00 -1.37740e-01 -1.02057e+00 -7.12700e-01 +H 1.95427e+00 -9.10076e-01 4.89763e-03 -2.13707e-01 -7.76773e-01 -2.46750e-01 +H 2.22028e+00 -2.26800e+00 1.13710e+00 8.08487e-01 8.78458e-01 -2.50262e+00 +H 2.87292e+00 -2.34384e+00 -4.85756e-01 -6.93883e-01 5.25320e-01 1.38570e+00 +H 1.00846e+00 9.44562e-01 -6.28026e-02 5.07530e-01 -1.69690e-01 8.22129e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 9.31530e-01 -4.65879e-02 -3.89257e-01 -5.72964e-01 -3.46078e+00 2.05936e+00 +O 2.51528e+00 -1.76329e+00 2.53093e-01 2.23652e+00 4.75825e-01 -5.38777e+00 +H 7.92328e-01 7.45380e-02 -1.27599e+00 -9.81339e-01 2.89185e-01 -3.83833e+00 +H 1.75296e+00 -1.17330e+00 -9.37129e-02 -4.03893e-01 1.47194e+00 -5.46888e-01 +H 2.21920e+00 -2.03662e+00 1.03446e+00 -1.67872e+00 -2.25665e+00 5.92234e+00 +H 2.64604e+00 -2.54459e+00 -3.30378e-01 1.03531e-01 3.19173e-01 2.74307e-01 +H 1.26455e+00 7.53629e-01 -1.19306e-01 1.29702e+00 3.16118e+00 1.51702e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.02806e+00 5.56970e-02 -3.50649e-01 -6.73860e-01 7.01355e-01 4.73488e-01 +O 2.42093e+00 -1.86384e+00 3.01995e-01 -7.52954e-01 6.31832e-01 -4.76722e+00 +H 9.50869e-01 2.30352e-01 -1.26965e+00 -3.93120e-01 -7.74732e-01 -2.23392e+00 +H 1.62028e+00 -8.06163e-01 -8.57233e-02 8.36798e-01 -9.47542e-02 7.09424e-01 +H 2.64407e+00 -2.10606e+00 1.16832e+00 8.51906e-01 -1.13541e+00 1.65629e+00 +H 2.76523e+00 -2.40689e+00 -4.94383e-01 -4.42040e-01 8.07562e-01 2.71059e+00 +H 1.20638e+00 9.71958e-01 -9.34911e-02 5.73192e-01 -1.35883e-01 1.45138e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.03473e+00 7.84938e-02 -3.46796e-01 2.42161e+00 3.21477e+00 5.98912e-01 +O 2.36746e+00 -1.92053e+00 2.57490e-01 6.30973e-02 -8.96504e-01 -3.31239e-02 +H 6.18788e-01 1.79508e-02 -1.18496e+00 -1.09864e+00 -2.09204e-01 -1.43887e+00 +H 1.81989e+00 -1.17211e+00 -7.25281e-02 -1.15011e+00 2.02546e+00 9.55598e-02 +H 2.40969e+00 -2.14026e+00 1.19690e+00 3.43984e-01 -1.78202e-01 -4.48328e-02 +H 2.96833e+00 -2.24720e+00 -4.08682e-01 8.28625e-01 -7.20991e-01 2.04325e-01 +H 1.49930e+00 1.03548e+00 -4.36673e-01 -1.40863e+00 -3.23537e+00 6.17965e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.09997e+00 4.22053e-02 -3.16884e-01 -2.88765e+00 1.31136e+00 -2.10314e+00 +O 2.32059e+00 -1.89139e+00 2.15782e-01 -3.67969e+00 -1.47963e+00 4.17838e+00 +H 2.52678e-01 6.13411e-02 -9.92550e-01 3.31783e+00 9.22638e-02 2.62814e+00 +H 1.86761e+00 -9.95386e-01 5.28830e-02 -1.11732e+00 1.09855e+00 -8.37538e-01 +H 2.35798e+00 -2.03327e+00 1.21351e+00 3.07863e-02 -9.58411e-02 -1.45826e+00 +H 3.14997e+00 -1.89987e+00 -1.11878e-01 4.93568e+00 -2.51092e-01 -1.93574e+00 +H 1.37186e+00 9.56555e-01 -7.58039e-02 -5.99803e-01 -6.75596e-01 -4.71734e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.21036e+00 1.51310e-01 -4.15101e-01 -2.58342e+00 -1.15652e+00 2.00652e-01 +O 2.28305e+00 -1.94648e+00 2.25297e-01 4.18391e+00 -2.32770e+00 2.06652e-01 +H 2.11964e-01 -1.24543e-01 -4.42594e-01 2.50090e+00 1.02315e+00 -4.19877e-02 +H 1.88317e+00 -1.08646e+00 -2.73753e-02 -1.32015e+00 2.36598e+00 -7.94669e-01 +H 2.53996e+00 -1.91497e+00 1.18423e+00 -3.30338e-01 -2.31815e-01 -6.10426e-01 +H 3.18937e+00 -2.00655e+00 -2.90879e-01 -2.25195e+00 -1.03383e-01 1.12585e+00 +H 1.28356e+00 7.39817e-01 3.47023e-01 -1.98971e-01 4.30386e-01 -8.60626e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.20340e+00 8.95491e-02 -3.83889e-01 1.15124e+00 7.81218e-01 3.74686e-01 +O 2.30558e+00 -1.95180e+00 2.85313e-01 -2.24654e-01 2.03246e-01 7.46695e-01 +H 2.38900e-01 4.66924e-02 -5.38216e-01 3.49915e-01 -2.32432e-01 4.17128e-01 +H 1.78374e+00 -7.04495e-01 3.78438e-02 -1.14671e+00 -1.21222e+00 -3.55652e-01 +H 2.31777e+00 -2.62699e+00 9.81411e-01 -1.30832e-01 4.15940e-01 7.05994e-03 +H 2.81092e+00 -2.29445e+00 -4.34658e-01 6.68294e-01 -4.63871e-01 -8.60886e-01 +H 1.48757e+00 8.52680e-01 1.47775e-01 -6.67315e-01 5.08054e-01 -3.29051e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.23074e+00 1.72849e-01 -4.00812e-01 2.70477e+00 -1.57949e+00 -1.72416e-01 +O 2.27983e+00 -1.94756e+00 2.77135e-01 2.54723e+00 -3.82552e+00 5.75431e-01 +H 3.16503e-01 2.71893e-01 -4.64071e-01 -2.38734e+00 4.79694e-01 -1.27308e-01 +H 2.00396e+00 -1.10140e+00 -1.12586e-01 -2.04058e+00 2.26965e+00 -5.35023e-01 +H 1.90630e+00 -2.54152e+00 9.31400e-01 -1.34834e+00 8.91723e-01 9.45295e-01 +H 2.79111e+00 -2.59598e+00 -2.30170e-01 4.46119e-01 7.09693e-01 -9.31556e-01 +H 1.64495e+00 9.66685e-01 -9.91682e-02 7.82466e-02 1.05435e+00 2.45612e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.26678e+00 1.70197e-01 -3.78313e-01 2.39352e+00 -1.14464e+00 3.81280e-01 +O 2.25011e+00 -1.90600e+00 2.66379e-01 1.75154e+00 -3.25611e+00 -2.41303e+00 +H 4.09260e-01 2.42222e-01 -7.24888e-01 -1.86954e+00 3.84233e-01 -5.72832e-01 +H 1.97067e+00 -9.30565e-01 6.98501e-02 -1.62558e+00 3.86756e-01 -4.69803e-01 +H 1.71643e+00 -2.51530e+00 7.72990e-01 -8.39728e-01 3.26358e-01 1.30943e+00 +H 2.33265e+00 -2.48113e+00 -5.84728e-01 3.45344e-01 1.84439e+00 1.35768e+00 +H 1.53251e+00 9.16957e-01 1.27387e-01 -1.55696e-01 1.45908e+00 4.07296e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.25429e+00 9.34192e-02 -4.09528e-01 2.54277e+00 1.58649e+00 3.01272e+00 +O 2.23068e+00 -1.93408e+00 2.91192e-01 -1.82043e+00 7.64820e-01 7.37502e+00 +H 3.88265e-01 2.82742e-01 -6.97269e-01 -2.10247e+00 -2.57879e-01 -8.14636e-01 +H 1.67120e+00 -8.95842e-01 8.40216e-02 -7.29944e-01 -5.22273e-01 -1.04241e+00 +H 2.06220e+00 -2.67457e+00 9.94784e-01 -8.91892e-02 2.59723e+00 -8.48005e-01 +H 2.48163e+00 -2.47586e+00 -3.39984e-01 2.22318e+00 -3.43512e+00 -6.19427e+00 +H 1.39122e+00 7.51873e-01 3.46742e-01 -2.38518e-02 -7.33384e-01 -1.48842e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.31646e+00 9.70602e-02 -3.52941e-01 2.72342e+00 6.16401e+00 4.86703e-01 +O 2.20807e+00 -1.92635e+00 3.06506e-01 -1.30934e+00 -4.56134e-01 2.59496e+00 +H 4.85796e-01 2.06730e-01 -7.35264e-01 -2.43275e+00 6.38236e-01 -9.34264e-01 +H 1.59923e+00 -7.39607e-01 -2.35898e-02 1.02097e+00 -3.75741e+00 1.30152e+00 +H 1.89975e+00 -2.65041e+00 8.88459e-01 4.33808e-02 6.77785e-01 -1.87834e-01 +H 2.72685e+00 -2.35309e+00 -3.18105e-01 1.74049e+00 -1.18976e+00 -2.08226e+00 +H 1.82076e+00 9.22189e-01 3.91573e-02 -1.78625e+00 -2.07673e+00 -1.17859e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.26808e+00 1.72028e-01 -3.44175e-01 -8.98583e-01 -1.15808e+00 2.10242e-01 +O 2.19277e+00 -1.93576e+00 2.25542e-01 -2.09117e-01 -1.67812e+00 1.19983e-01 +H 6.17981e-01 -7.80866e-02 -1.00274e+00 -5.90139e-01 1.55725e+00 -8.74217e-01 +H 1.53085e+00 -8.91577e-01 -7.65864e-02 1.91488e+00 4.38161e-01 8.86665e-01 +H 1.83850e+00 -2.72553e+00 6.82513e-01 -4.43973e-01 8.34857e-01 4.70262e-01 +H 2.67816e+00 -2.41829e+00 -4.58925e-01 3.77282e-01 6.92640e-01 -5.67058e-01 +H 1.67125e+00 1.06415e+00 -3.38105e-01 -1.50217e-01 -6.86766e-01 -2.46056e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.18393e+00 1.31728e-01 -2.94542e-01 -3.02314e+00 -1.59481e+00 -2.11123e+00 +O 2.31392e+00 -1.95281e+00 3.08048e-01 2.75631e+00 -8.86136e-01 -2.25649e+00 +H 3.40014e-01 1.14949e-01 -9.29041e-01 2.72185e+00 3.43377e-01 1.97738e+00 +H 1.74385e+00 -9.97465e-01 -1.60307e-01 6.38519e-01 3.26519e-01 5.28263e-01 +H 1.78033e+00 -2.54806e+00 8.14805e-01 -7.81484e-01 -6.61628e-01 6.69003e-01 +H 3.07217e+00 -2.55154e+00 -1.54934e-01 -2.62596e+00 2.30609e+00 1.24542e+00 +H 1.52755e+00 1.02570e+00 -2.18601e-01 3.13897e-01 1.66622e-01 -5.23431e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.09302e+00 2.34291e-01 -3.63617e-01 6.31114e-01 -1.53583e+00 -1.38563e+00 +O 2.32652e+00 -2.01040e+00 2.53225e-01 6.23020e-01 1.45479e+00 -3.55673e+00 +H 5.98801e-01 4.08668e-01 -1.21811e+00 1.77092e-01 -6.84022e-01 1.08035e+00 +H 1.52873e+00 -8.47812e-01 -2.58759e-01 -4.24753e-01 1.10539e+00 5.97832e-01 +H 2.08808e+00 -2.60301e+00 9.47648e-01 -3.39759e-01 -9.97701e-01 6.61898e-01 +H 2.74662e+00 -2.48447e+00 -5.42269e-01 -8.83296e-01 5.12034e-01 2.11363e+00 +H 1.87258e+00 8.05885e-01 -4.87014e-01 2.16600e-01 1.45326e-01 4.88666e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.11765e+00 1.22153e-01 -3.02465e-01 -2.48149e+00 -6.97549e+00 5.70761e+00 +O 2.36152e+00 -1.96791e+00 2.56978e-01 3.33646e-01 -9.56220e-01 2.41812e-01 +H 6.20171e-01 -1.65760e-01 -1.01258e+00 -1.97384e+00 -1.60017e+00 -2.48278e+00 +H 1.76792e+00 -6.07986e-01 1.35084e-01 -5.87019e-01 -6.93263e-01 -1.24283e+00 +H 2.27107e+00 -2.27063e+00 1.21167e+00 5.79094e-01 -2.79145e-01 -2.04841e+00 +H 2.74762e+00 -2.67011e+00 -4.03154e-01 -1.05715e+00 1.78167e+00 2.35418e+00 +H 1.54160e+00 8.10463e-01 -5.30889e-01 5.18675e+00 8.72266e+00 -2.52971e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.10381e+00 7.82723e-02 -2.24117e-01 -7.01406e+00 -1.38033e+00 -2.26050e+00 +O 2.37058e+00 -1.86213e+00 2.04789e-01 6.69534e-02 1.10852e-01 -2.32414e-01 +H 3.70655e-01 -2.88481e-01 -1.01051e+00 2.05498e+00 2.12471e+00 2.93435e+00 +H 1.71692e+00 -5.90434e-01 -4.05639e-01 3.69840e+00 -3.28557e+00 5.28929e-01 +H 2.26489e+00 -1.91552e+00 1.16140e+00 8.65925e-02 -2.97307e-01 -1.19995e-01 +H 2.54175e+00 -2.72426e+00 -1.71510e-01 1.85247e-01 -3.51908e-01 1.86945e-01 +H 1.42858e+00 9.08901e-01 -4.41020e-01 9.22000e-01 3.07956e+00 -1.03725e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.06757e+00 8.97978e-02 -3.15638e-01 3.18314e+00 -3.46046e+00 2.78370e+00 +O 2.38931e+00 -1.90336e+00 1.93268e-01 -1.53843e+00 1.94568e+00 2.40417e+00 +H 3.79166e-01 1.03284e-01 -8.75288e-01 -4.63343e+00 -2.77122e-01 -3.62914e+00 +H 1.77813e+00 -6.37658e-01 -5.49863e-01 -6.10923e-01 -3.78423e-01 1.13519e+00 +H 2.35413e+00 -1.95595e+00 1.19366e+00 -5.33088e-02 2.43606e-01 -1.81446e+00 +H 2.94218e+00 -2.59254e+00 -5.00712e-02 1.73402e+00 -2.07962e+00 -1.02987e+00 +H 1.45802e+00 9.06216e-01 -3.45308e-01 1.91888e+00 4.00637e+00 1.50298e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.08290e+00 -2.78528e-02 -2.61405e-01 -8.43944e-01 9.82196e-01 -1.33736e+00 +O 2.40665e+00 -1.87036e+00 2.21648e-01 2.25575e+00 -2.43750e+00 -1.55856e-01 +H 1.43525e-01 2.07009e-01 -6.06225e-01 2.31378e+00 -5.34196e-01 4.76027e-01 +H 1.55549e+00 -1.02318e+00 -3.83669e-01 -3.74860e-01 7.36310e-01 1.32460e+00 +H 2.67628e+00 -2.03167e+00 1.17962e+00 -7.79266e-01 5.06162e-01 -1.68643e+00 +H 2.97574e+00 -2.50859e+00 -3.27327e-01 -1.22812e+00 1.27493e+00 1.16916e+00 +H 1.78458e+00 6.39057e-01 -5.21880e-01 -1.34336e+00 -5.27923e-01 2.09900e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.11308e+00 7.68118e-02 -2.72686e-01 -4.86252e+00 -1.21475e+00 3.14016e+00 +O 2.33582e+00 -1.86343e+00 1.89166e-01 1.38630e+00 -3.30598e+00 7.60951e-02 +H 1.24030e-01 2.40357e-01 -4.42630e-01 2.16987e+00 -1.28660e-01 1.18568e-02 +H 1.38661e+00 -8.99423e-01 1.02465e-01 5.38456e-01 3.90541e-01 -7.33506e-01 +H 2.54227e+00 -2.45951e+00 9.58498e-01 -5.35474e-01 1.26545e+00 -2.73392e-01 +H 2.60261e+00 -2.52705e+00 -5.23982e-01 -7.88037e-01 1.58165e+00 5.74334e-01 +H 1.69887e+00 3.79781e-01 -8.96484e-01 2.09139e+00 1.41179e+00 -2.79563e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.19522e+00 1.38843e-01 -3.18120e-01 -8.74968e-01 -1.60612e-01 -4.40593e-01 +O 2.32509e+00 -1.83952e+00 1.96445e-01 1.90368e+00 -2.69217e+00 1.87754e+00 +H 1.81457e-01 3.34078e-01 -1.06053e-01 2.81355e+00 -5.20824e-01 -1.57132e+00 +H 1.56252e+00 -6.54010e-01 2.88629e-01 -2.52369e-01 5.40438e-01 -1.30451e+00 +H 2.79129e+00 -2.47062e+00 8.18212e-01 -5.34468e-01 1.88121e+00 5.85621e-01 +H 2.36196e+00 -2.52943e+00 -4.57963e-01 -8.87430e-01 7.65920e-02 -1.91575e+00 +H 1.59664e+00 -3.74092e-02 -1.28971e+00 -2.16800e+00 8.75271e-01 2.76918e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.29865e+00 1.84086e-01 -3.59362e-01 1.70212e+00 -7.06921e-01 1.85850e+00 +O 2.27260e+00 -1.97027e+00 2.42338e-01 1.43685e+00 4.95036e-01 2.83044e+00 +H 4.97288e-01 4.26005e-01 8.68798e-02 -8.07449e-01 1.38595e-01 7.62879e-01 +H 1.87899e+00 -7.97336e-01 -2.20412e-03 -7.96438e-01 -2.66357e-01 -2.91005e-01 +H 2.71358e+00 -2.27768e+00 1.12388e+00 -1.15339e+00 8.53958e-01 -2.35717e+00 +H 2.06731e+00 -2.72186e+00 -3.00358e-01 -2.03332e-01 -6.43313e-01 -4.64756e-01 +H 1.13800e+00 2.48321e-01 -1.27153e+00 -1.78367e-01 1.28942e-01 -2.33878e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.38171e+00 2.77363e-01 -3.44461e-01 2.76262e+00 -1.53065e+00 -5.72526e+00 +O 2.14988e+00 -2.07275e+00 2.11504e-01 -1.43681e+00 -7.90953e-01 -2.92124e+00 +H 8.41313e-01 5.98604e-01 2.76979e-01 -3.35094e+00 1.28180e+00 4.92867e+00 +H 1.62957e+00 -9.18325e-01 -3.78957e-01 -3.28834e-01 6.97962e-01 9.05647e-01 +H 2.38407e+00 -1.80165e+00 1.04909e+00 1.28604e+00 1.29816e+00 3.17666e+00 +H 1.81268e+00 -2.98438e+00 3.91311e-01 -1.20539e-01 8.30344e-01 -9.31429e-01 +H 1.05989e+00 8.61605e-01 -1.11563e+00 1.18828e+00 -1.78669e+00 5.66992e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.39034e+00 2.65206e-01 -3.17246e-01 -1.41243e+00 3.88440e+00 2.34559e+00 +O 2.11351e+00 -2.07071e+00 2.32319e-01 -8.54908e-01 -4.23365e+00 1.78743e+00 +H 9.67231e-01 9.35773e-01 5.00390e-01 1.80926e+00 -2.99132e+00 -3.51203e+00 +H 1.87375e+00 -1.28199e+00 -2.59818e-01 -4.74205e-01 2.68115e+00 -2.28729e-01 +H 2.71071e+00 -2.02358e+00 1.00448e+00 8.76563e-02 6.94873e-01 -4.53246e-01 +H 1.30790e+00 -2.60859e+00 5.33686e-01 1.18759e+00 9.67493e-01 -8.23129e-01 +H 1.62743e+00 9.37335e-01 -1.01259e+00 -3.42888e-01 -1.00299e+00 8.84092e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.35631e+00 2.81496e-01 -3.64723e-01 -3.78497e+00 -1.41591e+00 8.08920e+00 +O 2.04146e+00 -2.08708e+00 2.43555e-01 2.93553e+00 -1.87830e+00 -1.96623e+00 +H 9.82861e-01 1.03815e+00 2.40903e-01 1.06876e+00 -2.15517e+00 -1.81344e+00 +H 2.12597e+00 -1.17127e+00 3.35938e-01 -3.16935e-02 4.41392e+00 -6.15499e-01 +H 2.81834e+00 -2.49199e+00 6.29216e-01 5.74012e-01 -8.74422e-01 3.88373e-01 +H 1.27138e+00 -2.30663e+00 6.64528e-01 -3.66417e+00 -1.58572e+00 1.90858e+00 +H 1.69613e+00 6.83364e-01 -1.04818e+00 2.90241e+00 3.49552e+00 -5.99102e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.44764e+00 2.38154e-01 -3.73545e-01 -4.78698e-01 7.56048e-01 1.48539e+00 +O 1.99698e+00 -2.06344e+00 2.75955e-01 -3.32338e-01 -3.74359e+00 7.77482e-01 +H 1.08974e+00 9.77719e-01 1.67767e-01 2.42347e-01 -9.42231e-01 2.24118e-01 +H 2.32402e+00 -1.17452e+00 7.20876e-02 -1.25961e+00 1.72524e+00 -2.08142e-01 +H 2.66546e+00 -2.77097e+00 2.20520e-01 -2.03847e-01 2.27400e-01 6.86364e-02 +H 1.07922e+00 -2.43668e+00 5.15546e-01 1.52824e+00 1.67072e+00 -6.05372e-01 +H 1.60353e+00 7.39778e-01 -1.15175e+00 5.03837e-01 3.06487e-01 -1.74212e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.54715e+00 1.52495e-01 -3.34075e-01 1.82888e-01 5.00499e+00 -9.71067e-01 +O 1.96842e+00 -2.03784e+00 2.93647e-01 4.96988e+00 -9.63696e-01 2.71797e+00 +H 1.37284e+00 9.41809e-01 2.99206e-01 3.15108e-01 -2.25748e+00 -9.49257e-01 +H 2.03651e+00 -1.12618e+00 6.06964e-03 -1.59768e+00 3.41311e+00 -8.06929e-01 +H 2.81829e+00 -2.37514e+00 -1.33138e-02 5.84849e-01 -9.37895e-01 3.53352e-01 +H 1.33618e+00 -2.58313e+00 -3.32318e-02 -3.97524e+00 -2.45192e+00 -1.92048e+00 +H 1.79661e+00 7.15913e-01 -1.15876e+00 -4.79770e-01 -1.80717e+00 1.57647e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.56755e+00 2.67698e-01 -4.42959e-01 -3.19318e-01 -3.51341e+00 -5.56349e-01 +O 1.90355e+00 -2.12541e+00 3.55421e-01 1.63042e+00 2.28086e+00 5.27386e-01 +H 1.59072e+00 9.38517e-01 1.64542e-01 8.11456e-03 2.78871e+00 2.55152e+00 +H 1.74559e+00 -1.02771e+00 1.16444e-01 8.07725e-01 -8.62371e-01 -4.35603e-01 +H 2.79124e+00 -2.49119e+00 9.03264e-02 -9.20856e-01 5.63195e-01 2.35780e-01 +H 1.23131e+00 -2.53967e+00 -1.43330e-01 -1.48509e+00 -1.43227e+00 -1.03223e+00 +H 1.72767e+00 6.58788e-01 -1.28430e+00 2.79004e-01 1.75370e-01 -1.29055e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.60452e+00 3.39098e-01 -4.76405e-01 -1.71600e-01 7.56458e-01 2.00564e+00 +O 1.81236e+00 -2.13310e+00 3.52993e-01 3.67332e+00 4.60436e+00 1.37614e+00 +H 1.69136e+00 1.21585e+00 1.47106e-02 -1.61488e-01 -1.72898e+00 -1.00107e+00 +H 1.59654e+00 -1.05623e+00 2.02146e-01 1.83269e+00 -6.86923e-01 -8.28522e-01 +H 2.58512e+00 -2.65330e+00 8.01545e-02 1.32480e-02 5.16529e-01 -2.47894e-01 +H 1.03345e+00 -2.51433e+00 2.19282e-01 -5.32367e+00 -3.57601e+00 -9.24297e-01 +H 1.86895e+00 4.86541e-01 -1.38379e+00 1.37412e-01 1.14475e-01 -3.79988e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.67325e+00 3.44288e-01 -5.01392e-01 -4.18143e-01 -5.23656e-01 -1.72368e+00 +O 1.74966e+00 -2.11981e+00 4.53509e-01 6.23275e+00 2.97415e+00 -1.20776e+00 +H 1.92252e+00 1.22268e+00 -1.70520e-01 -9.56922e-02 -4.15837e-01 -4.85646e-02 +H 1.62454e+00 -1.15096e+00 5.98735e-02 5.05311e-01 -1.08015e-01 1.45873e-01 +H 2.49529e+00 -2.66834e+00 2.35102e-02 -1.35907e+00 1.25843e+00 7.39905e-01 +H 1.00331e+00 -2.58840e+00 4.73098e-01 -5.24666e+00 -3.23304e+00 1.92414e-01 +H 1.48083e+00 4.40292e-01 -1.48576e+00 3.81502e-01 4.80145e-02 1.90186e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.72274e+00 2.67330e-01 -5.01574e-01 -6.21646e+00 -4.72478e+00 -5.27135e+00 +O 1.74360e+00 -2.06760e+00 4.72764e-01 -1.50167e+00 1.85978e+00 4.92413e-02 +H 2.33577e+00 7.08643e-01 -8.70911e-02 5.21535e+00 4.72656e+00 2.89676e+00 +H 1.87542e+00 -1.14820e+00 -9.79775e-02 -2.19885e+00 4.06588e-01 4.20445e-01 +H 2.55085e+00 -2.46310e+00 2.38884e-01 1.59644e+00 -2.53133e+00 -4.76663e-02 +H 8.99571e-01 -2.61518e+00 5.82362e-01 1.64205e+00 9.29429e-01 -6.91923e-01 +H 1.37715e+00 6.35765e-01 -1.40094e+00 1.46320e+00 -6.66153e-01 2.64462e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.73261e+00 1.85103e-01 -4.99614e-01 8.49209e-01 -9.29477e-02 6.51794e-01 +O 1.72810e+00 -2.01887e+00 4.84779e-01 -2.33632e+00 -2.95520e-02 -5.20906e-01 +H 2.37040e+00 9.04164e-01 -4.51777e-01 1.48942e-01 2.71745e-01 2.68695e-02 +H 2.08415e+00 -9.16861e-01 2.67461e-02 -2.66304e+00 -4.02255e-01 -6.60203e-01 +H 2.52467e+00 -2.53134e+00 5.84261e-01 5.68072e-02 -1.33531e+00 1.80906e-01 +H 7.93864e-01 -2.56726e+00 3.39714e-01 3.90123e+00 2.01913e+00 3.74665e-01 +H 1.20862e+00 3.15727e-01 -1.30184e+00 4.31287e-02 -4.30771e-01 -5.32175e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.75828e+00 1.68624e-01 -5.97019e-01 -8.97309e-01 -3.75022e+00 3.64060e+00 +O 1.70194e+00 -2.00792e+00 5.18408e-01 -1.37461e+00 -7.43676e-01 -1.46762e+00 +H 2.46246e+00 7.00731e-01 -6.81672e-01 4.69080e+00 3.08491e+00 1.76035e-01 +H 1.92497e+00 -1.08338e+00 3.25943e-02 -7.69591e-01 2.32718e-02 -7.04189e-02 +H 2.43838e+00 -2.61804e+00 4.05918e-01 7.20977e-01 -3.50057e-01 2.77910e-01 +H 9.62726e-01 -2.45020e+00 -2.85874e-02 1.02401e+00 9.32983e-01 1.16784e+00 +H 1.27314e+00 4.37297e-01 -1.29562e+00 -3.39435e+00 8.02582e-01 -3.72432e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.78090e+00 2.23034e-01 -6.28816e-01 1.86031e+00 4.05475e-02 1.69020e+00 +O 1.69801e+00 -2.01398e+00 5.19318e-01 1.41382e+00 2.36957e+00 5.29816e-01 +H 2.41795e+00 9.77209e-01 -6.76433e-01 -8.99140e-01 -9.40457e-01 -2.83108e-02 +H 1.69470e+00 -1.10236e+00 6.46036e-02 3.94380e-02 8.72587e-01 -2.58080e-01 +H 2.60917e+00 -2.33247e+00 5.27426e-01 -2.52442e-01 -1.17317e+00 -1.25865e-02 +H 9.10931e-01 -2.50444e+00 3.97659e-01 -9.66929e-01 -1.78625e+00 -2.51748e-01 +H 1.15084e+00 2.78753e-01 -1.30796e+00 -1.19501e+00 6.17211e-01 -1.66924e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.74870e+00 2.40626e-01 -6.61303e-01 -7.13889e+00 -1.82576e+00 9.00499e-01 +O 1.71993e+00 -1.96564e+00 5.24527e-01 -3.81903e+00 -3.35573e-01 1.44301e+00 +H 2.52735e+00 4.37563e-01 -1.03188e+00 4.89464e+00 1.33728e+00 -2.40322e+00 +H 1.67074e+00 -9.80746e-01 -3.11107e-02 3.66316e-01 -1.93413e-01 -7.60990e-02 +H 2.42262e+00 -2.60509e+00 3.61796e-01 -7.83979e-02 -2.21817e-01 -1.05674e-01 +H 7.92510e-01 -2.39228e+00 9.23136e-01 3.70427e+00 1.46599e+00 -1.61936e+00 +H 1.01052e+00 3.70762e-01 -1.37611e+00 2.07122e+00 -2.26736e-01 1.86082e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.69270e+00 2.43453e-01 -6.33752e-01 4.14800e+00 9.40348e-01 -1.97414e+00 +O 1.65161e+00 -1.97235e+00 6.61369e-01 4.45798e+00 9.21237e-01 -2.84226e+00 +H 2.64120e+00 5.37889e-01 -1.13968e+00 -3.42836e+00 -1.36068e+00 2.44963e+00 +H 1.61368e+00 -9.82537e-01 1.51828e-01 -3.53314e-01 -6.14929e-01 -1.22920e-01 +H 2.13979e+00 -2.64099e+00 6.42730e-02 -5.41785e-01 1.49998e+00 1.08814e+00 +H 9.06224e-01 -2.43490e+00 9.05504e-01 -3.56202e+00 -1.13205e+00 1.19912e+00 +H 1.09980e+00 5.44796e-01 -1.33300e+00 -7.20519e-01 -2.53951e-01 2.02405e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.79093e+00 7.66041e-02 -7.28534e-01 3.42368e+00 8.54730e-01 -2.56148e-01 +O 1.68900e+00 -1.97135e+00 6.54274e-01 -3.49484e-02 -2.32937e+00 -1.28490e+00 +H 2.64608e+00 6.25835e-01 -1.03048e+00 -2.96012e+00 -1.72369e+00 1.07767e+00 +H 1.66335e+00 -9.85934e-01 2.34825e-01 -6.51598e-02 -2.74272e-01 -6.20188e-01 +H 2.01048e+00 -2.63248e+00 -4.71699e-02 4.75053e-01 1.55554e+00 8.49804e-01 +H 8.41565e-01 -2.45561e+00 7.94731e-01 -1.93475e-01 1.20888e+00 6.66968e-01 +H 1.01331e+00 5.05289e-01 -1.05451e+00 -6.45038e-01 7.08202e-01 -4.33161e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.76932e+00 1.09328e-01 -8.28440e-01 2.12554e+00 -2.86873e+00 1.36560e+00 +O 1.72680e+00 -1.97762e+00 7.12194e-01 2.83588e+00 2.67245e+00 -2.11251e+00 +H 2.60735e+00 5.55899e-01 -9.86803e-01 -1.48698e-01 3.09239e-01 -8.61095e-02 +H 1.79119e+00 -9.80808e-01 4.14010e-02 -5.72960e-01 -5.68693e-01 3.46636e-01 +H 1.99975e+00 -2.72637e+00 1.78112e-01 1.32963e-01 -5.67327e-01 -2.18233e-01 +H 8.94177e-01 -2.13564e+00 1.07236e+00 -2.65402e+00 -4.54039e-01 1.12356e+00 +H 1.03355e+00 6.37617e-01 -1.01257e+00 -1.71875e+00 1.47708e+00 -4.18892e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.85781e+00 9.79128e-02 -8.25989e-01 1.41541e+00 9.59771e-01 1.46580e+00 +O 1.70365e+00 -1.90518e+00 7.05702e-01 -1.20585e+00 3.58314e+00 6.46509e-01 +H 2.47492e+00 8.61847e-01 -5.76926e-01 -3.12111e-01 -1.87552e+00 -9.77965e-02 +H 1.61807e+00 -8.99714e-01 7.01301e-02 1.14937e+00 -9.26685e-01 -5.26125e-01 +H 1.94308e+00 -2.76840e+00 3.89722e-01 -1.05716e-01 -8.84449e-01 -3.59689e-01 +H 1.05055e+00 -1.83378e+00 1.44079e+00 6.75534e-01 -9.71925e-01 -5.34676e-01 +H 1.11136e+00 6.50498e-01 -1.01313e+00 -1.61660e+00 1.15609e-01 -5.94002e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.85433e+00 5.47663e-02 -8.76379e-01 -3.41388e+00 -1.66175e+00 -4.07170e-01 +O 1.65696e+00 -1.80580e+00 7.27184e-01 6.97402e-01 -7.47197e-01 -2.10973e+00 +H 2.35281e+00 7.41163e-01 -5.54709e-01 3.02691e+00 2.68200e+00 1.33051e+00 +H 1.73534e+00 -8.21508e-01 5.23406e-02 -1.09877e-01 -7.97665e-01 -1.06004e+00 +H 1.67133e+00 -2.79384e+00 4.99721e-01 -9.04971e-02 2.12135e+00 3.84945e-01 +H 1.37344e+00 -1.59743e+00 1.59093e+00 -6.13984e-01 -2.36654e-01 1.89194e+00 +H 1.03430e+00 5.93374e-01 -1.07459e+00 5.04022e-01 -1.36015e+00 -3.04912e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.87584e+00 -5.96068e-02 -8.90886e-01 -1.26764e+00 -1.95630e+00 1.52172e-01 +O 1.63127e+00 -1.84436e+00 7.78388e-01 -5.44351e-01 -1.54354e-01 8.87611e-01 +H 2.44421e+00 6.52473e-01 -6.44351e-01 3.21170e-01 1.49676e+00 -2.86441e-01 +H 1.84347e+00 -8.61842e-01 -7.32752e-03 -8.65761e-01 -5.08991e-01 -1.04938e+00 +H 1.44763e+00 -2.81234e+00 5.69413e-01 2.56253e-01 1.86268e+00 3.18131e-01 +H 1.17467e+00 -1.55302e+00 1.61727e+00 5.80840e-01 -8.70791e-01 -1.15947e+00 +H 1.05689e+00 1.30313e-01 -1.44180e+00 1.51950e+00 1.30970e-01 1.13736e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.89338e+00 -8.04684e-02 -8.94479e-01 1.27424e+00 3.19698e+00 -9.03538e-01 +O 1.64990e+00 -1.74906e+00 7.65870e-01 2.11747e+00 -7.52156e-01 -3.06622e+00 +H 2.55476e+00 6.40935e-01 -6.32202e-01 -1.14445e+00 -9.99653e-01 -9.54787e-01 +H 1.87183e+00 -7.40748e-01 4.73844e-03 -1.59347e+00 -9.51688e-01 1.93602e-01 +H 1.48603e+00 -2.46562e+00 7.41686e-02 -1.31668e-01 9.04658e-01 1.84121e+00 +H 9.81741e-01 -1.66750e+00 1.40762e+00 -1.70718e+00 -2.51535e-01 1.26829e+00 +H 1.17216e+00 3.52793e-01 -1.47644e+00 1.18514e+00 -1.14672e+00 1.62151e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.84623e+00 -6.71829e-02 -8.63563e-01 5.47670e+00 1.63331e+00 -8.31825e-01 +O 1.58418e+00 -1.71062e+00 7.62805e-01 5.45564e-01 -1.57681e+00 -4.41230e-01 +H 2.69836e+00 5.02683e-01 -8.06235e-01 -2.04466e+00 -9.82946e-01 -3.50762e-01 +H 1.69181e+00 -5.85363e-01 -5.98349e-02 -4.72529e-01 -2.14232e+00 1.56833e+00 +H 1.49015e+00 -2.68455e+00 6.41473e-01 2.27219e-01 1.03002e+00 -1.51941e-01 +H 1.03210e+00 -1.50049e+00 1.48396e+00 -1.05448e+00 2.27249e-01 1.73516e+00 +H 1.12580e+00 3.24964e-01 -1.25923e+00 -2.67790e+00 1.81151e+00 -1.52763e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.91470e+00 -6.13367e-02 -9.31459e-01 3.40945e+00 -5.30916e-01 7.35456e-01 +O 1.62037e+00 -1.82920e+00 7.80456e-01 -2.65956e+00 4.66891e-01 2.42869e+00 +H 2.68976e+00 4.41669e-01 -1.34082e+00 -8.57560e-01 -1.45833e+00 1.29087e+00 +H 1.51056e+00 -1.07389e+00 -3.91248e-02 1.67115e+00 -8.70989e-01 3.41281e-01 +H 2.00708e+00 -2.72775e+00 8.43572e-01 5.55955e-02 5.73804e-01 -9.81897e-01 +H 8.83523e-01 -1.80116e+00 1.51527e+00 1.85195e+00 1.90241e-01 -2.01761e+00 +H 1.22445e+00 3.39509e-01 -1.35166e+00 -3.47101e+00 1.62932e+00 -1.79680e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.82252e+00 -7.87214e-02 -1.00726e+00 -2.14412e-02 2.98229e+00 -1.84545e+00 +O 1.55671e+00 -1.75175e+00 8.93110e-01 2.37114e+00 -2.65422e+00 -2.07273e+00 +H 2.56491e+00 6.40156e-01 -9.23625e-01 -1.56010e+00 -1.98409e+00 5.29400e-01 +H 1.46750e+00 -5.85770e-01 -1.35012e-01 8.47914e-01 -2.64373e-02 -5.37710e-01 +H 2.22201e+00 -2.56893e+00 9.43399e-01 -2.01203e+00 2.57721e+00 -7.74081e-01 +H 1.44387e+00 -1.59671e+00 1.79456e+00 -7.01243e-01 7.77811e-01 2.57072e+00 +H 1.17994e+00 3.81992e-01 -1.69722e+00 1.07566e+00 -1.67254e+00 2.12982e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.91670e+00 -1.48721e-01 -1.01239e+00 -3.07239e+00 2.60944e+00 -1.58452e+00 +O 1.61551e+00 -1.77783e+00 8.33443e-01 -5.66278e+00 4.31773e+00 -5.32368e-01 +H 2.39317e+00 6.76244e-01 -7.73303e-01 7.02560e-01 -8.94732e-01 7.06183e-01 +H 1.65021e+00 -8.64703e-01 -2.54780e-01 1.00275e+00 6.16968e-02 6.55638e-01 +H 2.24126e+00 -2.33277e+00 1.16957e+00 2.61546e+00 -2.43065e+00 1.87566e+00 +H 8.84858e-01 -1.45906e+00 1.51552e+00 2.61390e+00 -1.54542e+00 -1.64564e+00 +H 1.06106e+00 3.65196e-01 -1.35124e+00 1.80053e+00 -2.11808e+00 5.25095e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.91412e+00 -1.02555e-01 -9.43113e-01 1.09519e+00 -4.21381e+00 1.63956e-01 +O 1.54757e+00 -1.67623e+00 8.56611e-01 1.81502e+00 -1.35193e+00 -1.12335e+00 +H 2.30649e+00 6.57820e-01 -5.92857e-01 9.51367e-01 1.97052e+00 1.20319e+00 +H 1.71635e+00 -1.02118e+00 -3.05915e-01 1.01145e+00 1.09331e+00 1.08981e+00 +H 2.11162e+00 -2.34564e+00 1.32581e+00 -9.03192e-01 9.39142e-01 -6.39677e-01 +H 8.65566e-01 -1.33394e+00 1.39481e+00 -1.13061e+00 2.85722e-01 1.30295e+00 +H 1.12249e+00 4.84861e-02 -1.36753e+00 -2.83908e+00 1.27704e+00 -1.99693e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.99969e+00 -1.75953e-01 -9.97828e-01 1.00503e+00 -3.87721e-01 1.30237e+00 +O 1.47155e+00 -1.75602e+00 8.27403e-01 3.84701e-01 3.08219e-01 -3.83659e+00 +H 2.37994e+00 7.06254e-01 -8.00983e-01 1.36682e-02 -7.31234e-01 5.02674e-01 +H 1.63707e+00 -1.05532e+00 -1.78339e-01 5.38621e-01 6.38224e-01 1.15804e+00 +H 2.19452e+00 -2.32075e+00 1.05530e+00 7.13061e-01 -6.30791e-01 6.52488e-01 +H 9.67093e-01 -1.42771e+00 1.52939e+00 -1.04859e+00 6.78201e-01 1.98906e+00 +H 1.35976e+00 4.18640e-03 -1.64646e+00 -1.60643e+00 1.25087e-01 -1.76810e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.03621e+00 -1.40906e-01 -1.02092e+00 9.98246e-01 -1.53081e+00 4.08267e+00 +O 1.45558e+00 -1.75682e+00 8.72502e-01 -5.95876e-01 2.69663e-01 1.75643e+00 +H 2.48778e+00 6.88110e-01 -9.15699e-01 2.90444e-01 6.77968e-01 1.64030e-01 +H 1.60482e+00 -9.49956e-01 1.57270e-02 8.09556e-01 -5.37340e-01 4.63335e-01 +H 2.08581e+00 -2.52251e+00 1.09004e+00 -9.85657e-01 1.69681e+00 -7.36138e-01 +H 9.51574e-01 -1.48807e+00 1.74128e+00 1.37167e+00 -5.76771e-01 -2.42186e+00 +H 1.58676e+00 -1.63483e-01 -1.80572e+00 -1.88838e+00 4.25078e-04 -3.30840e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.05964e+00 -4.98333e-02 -9.65746e-01 -1.51880e+00 5.85114e-01 -7.85935e-01 +O 1.39785e+00 -1.65254e+00 8.84927e-01 3.37129e+00 -2.12200e+00 -1.23769e+00 +H 2.04772e+00 9.53398e-01 -8.64809e-01 -1.15040e-02 -1.76462e+00 -2.38269e-01 +H 1.69508e+00 -8.45622e-01 1.46269e-01 1.20263e-02 -2.76175e-01 -7.55539e-03 +H 2.16477e+00 -2.31353e+00 1.18175e+00 -1.94222e+00 1.91268e+00 -1.30379e+00 +H 1.01834e+00 -1.40039e+00 1.69895e+00 -1.17607e+00 1.05941e+00 1.69482e+00 +H 1.50831e+00 -2.63706e-01 -1.80298e+00 1.26532e+00 6.05485e-01 1.87836e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.02330e+00 -1.51772e-01 -1.02862e+00 2.58722e-02 9.16490e-01 6.83416e-01 +O 1.38232e+00 -1.78156e+00 8.81638e-01 -1.68988e+00 3.35445e+00 8.28697e-01 +H 1.93117e+00 7.90889e-01 -7.05222e-01 7.09658e-02 -1.19540e+00 -7.86944e-01 +H 1.72681e+00 -8.41178e-01 -2.76163e-01 -2.22594e-01 -1.77990e-01 -1.01275e-01 +H 1.80729e+00 -2.61325e+00 7.98113e-01 3.32935e-01 -1.43503e+00 9.07417e-01 +H 9.30484e-01 -1.51851e+00 1.77818e+00 1.62347e+00 -1.49888e+00 -2.49022e+00 +H 1.84725e+00 -2.80454e-01 -1.99214e+00 -1.40718e-01 3.63224e-02 9.58882e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.03903e+00 3.13555e-02 -9.18416e-01 1.97182e+00 -6.42678e+00 6.35067e-01 +O 1.46292e+00 -1.80981e+00 8.48046e-01 -2.85644e+00 1.02217e+00 -1.09240e+00 +H 1.73751e+00 8.57395e-01 -8.08306e-01 -2.00005e+00 4.68564e+00 -2.25707e-01 +H 1.61582e+00 -1.23566e+00 5.70216e-02 3.19460e-01 1.71881e+00 -6.01213e-01 +H 2.07194e+00 -2.47611e+00 8.80871e-01 2.87714e+00 -3.39711e+00 1.57482e-01 +H 1.45455e+00 -1.34590e+00 1.66178e+00 -1.17031e-01 1.25138e+00 1.64306e+00 +H 1.87248e+00 -4.17839e-01 -1.75110e+00 -1.94866e-01 1.14581e+00 -5.16233e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.96906e+00 -9.41031e-03 -1.06491e+00 1.19178e-01 -2.55209e-01 -1.27873e+00 +O 1.41756e+00 -1.80325e+00 9.03770e-01 -6.27631e-01 -2.97195e+00 -1.69833e+00 +H 1.45415e+00 8.33128e-01 -1.21873e+00 1.15245e+00 -1.40944e+00 -4.21321e-01 +H 1.22828e+00 -1.16277e+00 2.03227e-01 5.44627e-01 1.15158e+00 -1.27511e+00 +H 1.79748e+00 -2.68214e+00 5.89552e-01 -3.79292e-01 1.48792e+00 7.75179e-01 +H 1.65165e+00 -1.45980e+00 1.73891e+00 8.45712e-01 5.95823e-01 1.84110e+00 +H 2.47349e+00 -3.22558e-01 -1.90901e+00 -1.65507e+00 1.40129e+00 2.05723e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.99318e+00 9.62254e-03 -9.69399e-01 2.39118e+00 -4.20062e+00 2.45181e+00 +O 1.42665e+00 -1.78940e+00 9.08744e-01 2.04527e+00 -1.32371e+00 -2.80314e+00 +H 1.43554e+00 6.88710e-01 -1.20955e+00 -1.57717e+00 2.41632e+00 -1.31944e+00 +H 1.80921e+00 -9.98026e-01 1.49209e-01 -1.08278e+00 -6.65339e-01 4.97570e-01 +H 1.78758e+00 -2.73156e+00 5.99842e-01 -1.24212e+00 2.47875e+00 5.19861e-01 +H 1.90009e+00 -1.67605e+00 1.73710e+00 1.63175e-01 4.49163e-01 8.55351e-01 +H 2.75698e+00 -2.03715e-01 -1.52894e+00 -6.97514e-01 8.45440e-01 -2.02051e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.85465e+00 -4.86016e-02 -9.15668e-01 9.28395e-01 9.82422e-01 -1.09836e+00 +O 1.55304e+00 -1.77934e+00 7.90335e-01 8.36909e-01 3.63494e+00 1.95234e+00 +H 1.17307e+00 5.53812e-01 -1.27663e+00 4.87604e-01 -4.21611e-01 2.38604e-01 +H 1.58908e+00 -1.01300e+00 5.46709e-02 4.36372e-01 -5.73433e-02 7.93584e-02 +H 1.31795e+00 -2.61929e+00 4.11923e-01 -2.62624e-01 -1.23747e+00 9.10198e-01 +H 1.70392e+00 -1.39878e+00 1.77499e+00 -7.68308e-01 -2.33370e+00 -3.00059e+00 +H 2.72676e+00 1.98255e-01 -1.35752e+00 -1.65836e+00 -5.67289e-01 9.18391e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.93524e+00 -1.35169e-01 -9.17170e-01 3.20832e+00 -2.91924e+00 3.94254e+00 +O 1.57999e+00 -1.73035e+00 8.13181e-01 3.39152e-02 -2.62147e+00 -1.66621e+00 +H 1.29080e+00 1.61783e-01 -1.44427e+00 -3.29926e+00 2.31954e+00 -3.53288e+00 +H 1.70979e+00 -1.10601e+00 -3.55290e-02 2.92743e-02 7.86980e-01 -3.75581e-01 +H 1.00645e+00 -2.52540e+00 7.02515e-01 4.38516e-01 6.91169e-01 1.74290e-01 +H 1.42394e+00 -1.28650e+00 1.61083e+00 -5.53631e-01 1.13052e+00 2.11832e+00 +H 2.81559e+00 2.25104e-01 -9.70125e-01 1.42920e-01 6.12617e-01 -6.60596e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.86728e+00 2.39635e-02 -7.91362e-01 1.28619e-01 1.09174e+00 -1.46504e+00 +O 1.64620e+00 -1.76401e+00 6.65625e-01 -1.76367e+00 6.64743e-01 2.14908e+00 +H 1.27256e+00 7.53181e-02 -1.56895e+00 5.01470e-01 2.59088e-01 2.01338e-01 +H 1.59245e+00 -7.96494e-01 -1.15998e-01 9.03963e-01 -5.91740e-01 8.88745e-02 +H 1.07012e+00 -2.47404e+00 4.16298e-01 -1.33320e-01 -1.59048e+00 -1.17004e+00 +H 1.04729e+00 -1.48977e+00 1.41302e+00 1.29553e+00 2.90976e-01 -6.31880e-02 +H 2.81606e+00 6.28802e-02 -1.07547e+00 -9.32799e-01 -1.24309e-01 2.59031e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.92991e+00 -9.34787e-03 -7.86471e-01 -2.64309e+00 2.19668e+00 -3.80057e+00 +O 1.53555e+00 -1.82604e+00 7.06306e-01 8.03714e-01 -5.57894e-01 -1.90381e+00 +H 1.42449e+00 -7.54849e-02 -1.65289e+00 4.02635e-01 -2.43546e-02 1.46049e+00 +H 1.67470e+00 -6.54391e-01 -1.00091e-01 1.72997e-01 -2.56280e+00 1.50601e+00 +H 1.50694e+00 -2.77908e+00 4.29789e-01 -3.27348e-01 1.36975e+00 1.03550e+00 +H 1.14686e+00 -1.58026e+00 1.52341e+00 -7.73384e-01 -7.44936e-01 1.45575e+00 +H 2.79104e+00 2.63764e-01 -1.00744e+00 2.36449e+00 3.23743e-01 2.46527e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.96937e+00 8.58229e-02 -8.12594e-01 7.56399e-01 -2.93445e+00 3.74124e+00 +O 1.54363e+00 -1.83734e+00 7.10548e-01 3.16161e-01 -2.06205e+00 -1.01740e+00 +H 1.31241e+00 2.46688e-01 -1.42531e+00 -1.80375e+00 9.39872e-01 -2.59665e+00 +H 1.81039e+00 -1.04189e+00 -2.20362e-01 -4.29548e-01 1.47860e+00 1.14044e+00 +H 1.66075e+00 -2.79266e+00 3.71038e-01 -4.67952e-01 1.93260e+00 1.23841e+00 +H 1.06053e+00 -1.80575e+00 1.59304e+00 7.60583e-01 1.60151e-01 -1.71613e+00 +H 2.85669e+00 3.38532e-01 -1.01275e+00 8.68090e-01 4.85259e-01 -7.89898e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.93038e+00 1.14601e-01 -8.18208e-01 1.22414e+00 4.76317e+00 -2.82284e+00 +O 1.52879e+00 -1.90143e+00 7.20494e-01 1.01967e+00 -7.39195e-01 -5.55117e-01 +H 1.35457e+00 1.76151e-01 -1.61457e+00 6.17415e-01 2.40324e-01 4.03831e-01 +H 1.79729e+00 -6.96007e-01 -3.57840e-01 2.53266e-01 -3.06347e+00 2.58648e+00 +H 2.11189e+00 -2.73538e+00 7.04176e-01 -1.92374e+00 1.65420e+00 4.57255e-01 +H 6.88195e-01 -1.98164e+00 1.21902e+00 9.92259e-01 -6.21359e-01 -2.99066e-01 +H 2.76116e+00 7.54484e-01 -8.20273e-01 -2.18300e+00 -2.23369e+00 2.29461e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.91216e+00 1.49008e-01 -8.16587e-01 -2.23005e+00 -6.44868e-01 -7.61457e-01 +O 1.52281e+00 -1.97479e+00 6.84092e-01 -2.83952e+00 -1.45107e+00 -6.11689e-01 +H 1.46054e+00 4.14539e-01 -1.64926e+00 1.72321e-01 -3.83969e-01 6.43776e-01 +H 1.55549e+00 -6.94487e-01 -2.72357e-01 1.45524e+00 3.81200e-01 1.64806e-01 +H 2.10323e+00 -2.44574e+00 1.33726e+00 -9.37183e-01 5.27642e-01 -8.98104e-01 +H 6.13232e-01 -2.52056e+00 5.48047e-01 3.40740e+00 1.59006e+00 8.54529e-01 +H 2.74358e+00 5.99435e-01 -7.19816e-01 9.71763e-01 -1.90343e-02 6.08150e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.93281e+00 2.22038e-01 -7.80968e-01 4.66274e+00 -2.60146e+00 2.02851e+00 +O 1.52156e+00 -1.99756e+00 6.73595e-01 1.18620e+00 1.33457e+00 -5.10811e-01 +H 1.84677e+00 1.97123e-01 -1.70455e+00 -1.88916e+00 -3.75060e-02 -3.11655e+00 +H 1.79320e+00 -8.39452e-01 -3.71571e-01 -2.09151e-01 1.57843e+00 5.32560e-01 +H 1.91533e+00 -2.08791e+00 1.58926e+00 -1.31720e+00 -2.57826e-01 -1.55998e+00 +H 7.17881e-01 -2.48196e+00 4.51334e-01 2.34843e-01 -3.40401e-01 1.01015e+00 +H 3.00378e+00 2.38729e-01 -9.24372e-01 -2.66825e+00 3.24202e-01 1.61604e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.90667e+00 1.25525e-01 -7.51098e-01 3.78721e+00 -6.35791e-01 9.88334e-01 +O 1.60512e+00 -1.92515e+00 6.61115e-01 -5.51359e-03 3.90776e-01 1.74868e-01 +H 1.73716e+00 7.33621e-02 -1.70358e+00 -3.65990e-01 -2.10687e-01 -2.34954e-01 +H 1.80065e+00 -8.32549e-01 -1.88412e-01 -8.35409e-01 4.21880e-02 -1.47344e-01 +H 1.44251e+00 -1.72318e+00 1.62734e+00 -3.51046e-02 -9.14479e-01 -1.59076e+00 +H 1.27003e+00 -2.79973e+00 3.35964e-01 2.57198e-01 1.10488e+00 9.92517e-01 +H 2.95682e+00 2.23502e-01 -6.97737e-01 -2.80234e+00 2.23107e-01 -1.82716e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.89250e+00 -2.36682e-02 -8.09842e-01 -3.28501e+00 4.18685e-01 -2.52386e+00 +O 1.59472e+00 -1.82494e+00 7.34988e-01 -2.58607e-01 1.29797e+00 6.66945e-01 +H 1.31919e+00 1.74548e-02 -1.67631e+00 1.38084e+00 -2.99915e-01 2.39230e+00 +H 1.79210e+00 -8.62180e-01 -1.25856e-01 -1.78895e-01 -9.27328e-01 4.01571e-01 +H 1.11367e+00 -1.43686e+00 1.55655e+00 6.93217e-01 -2.03367e+00 -2.01419e+00 +H 1.36863e+00 -2.69717e+00 3.28434e-01 -4.29244e-01 8.85999e-01 1.35309e+00 +H 2.73433e+00 3.19041e-01 -1.01017e+00 2.07772e+00 6.58243e-01 -2.75757e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.86516e+00 1.37444e-02 -8.95061e-01 -2.00425e+00 1.30487e+00 -2.47010e+00 +O 1.64228e+00 -1.79221e+00 8.22087e-01 5.32208e+00 -3.13607e+00 -4.08585e+00 +H 1.03392e+00 7.15189e-02 -1.52725e+00 2.33412e+00 -3.04921e-01 1.83394e+00 +H 1.79438e+00 -9.53284e-01 -8.06292e-02 4.07432e-01 -2.42962e-01 4.15019e-01 +H 9.10727e-01 -1.60570e+00 1.26873e+00 -5.23412e+00 1.27675e+00 3.40379e+00 +H 1.71850e+00 -2.83825e+00 7.61215e-01 -5.69284e-02 3.20065e+00 -2.41506e-01 +H 2.41267e+00 8.40817e-01 -1.14917e+00 -7.68290e-01 -2.09839e+00 1.14477e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.84098e+00 -4.78517e-02 -9.64096e-01 1.51254e+00 1.50207e+00 2.79644e-01 +O 1.67346e+00 -1.74342e+00 8.87989e-01 -4.35857e+00 1.87765e+00 -2.43138e-01 +H 1.26895e+00 4.73802e-01 -1.61632e+00 9.66184e-01 -1.10916e+00 1.46172e+00 +H 1.62103e+00 -9.32781e-01 -9.25142e-02 3.68742e-01 -5.75967e-02 3.17095e-01 +H 6.39276e-01 -1.86120e+00 1.16132e+00 3.47660e+00 2.81726e-01 -6.19373e-01 +H 1.94400e+00 -2.60577e+00 5.99432e-01 4.62061e-01 -1.21056e+00 -3.78810e-01 +H 2.69421e+00 4.90980e-01 -7.22053e-01 -2.42759e+00 -1.28411e+00 -8.17157e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.83229e+00 -7.32915e-02 -1.04675e+00 -3.90004e+00 -2.84369e+00 1.10468e+00 +O 1.62036e+00 -1.79922e+00 9.26969e-01 1.78423e+00 4.07214e+00 -2.16295e+00 +H 9.49434e-01 1.01384e-01 -1.49541e+00 2.08228e+00 3.72349e-01 3.93069e-01 +H 1.56658e+00 -9.32465e-01 5.72482e-02 6.54723e-01 -5.82354e-01 8.01380e-01 +H 8.27360e-01 -2.26893e+00 1.03434e+00 -1.81848e+00 -1.56400e+00 1.34781e-01 +H 2.36009e+00 -2.30265e+00 5.79435e-01 1.17662e-01 -9.95739e-01 1.98131e-01 +H 2.53254e+00 5.16099e-01 -1.21159e+00 1.07967e+00 1.54133e+00 -4.69038e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.84692e+00 -3.13188e-02 -1.02190e+00 -6.68859e+00 -5.34109e+00 2.36283e+00 +O 1.65308e+00 -1.76652e+00 9.06185e-01 9.63354e+00 3.02715e-01 -1.22682e+00 +H 1.27161e+00 -2.06332e-01 -1.78330e+00 6.76999e-01 5.19830e-01 4.03552e-02 +H 1.77726e+00 -1.13962e+00 1.42631e-01 -1.30354e+00 1.51474e+00 -1.14944e+00 +H 9.09726e-01 -2.21632e+00 1.08617e+00 -4.70488e+00 -2.86896e+00 5.89797e-01 +H 2.55847e+00 -2.38187e+00 7.06962e-01 -3.65934e+00 1.52703e+00 1.40511e+00 +H 2.54602e+00 4.41526e-01 -1.18202e+00 6.04565e+00 4.34574e+00 -2.02183e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.71908e+00 -6.87780e-02 -9.82338e-01 -8.05905e-01 -6.77072e-01 4.38713e-01 +O 1.73121e+00 -1.71748e+00 9.22722e-01 1.32967e+00 1.82402e-01 -2.76826e-01 +H 1.80656e+00 -2.43710e-01 -1.91968e+00 -4.52383e-01 -6.27567e-01 -4.74604e-01 +H 1.55962e+00 -9.74074e-01 1.18407e-01 2.02678e+00 -6.76731e-01 -1.39657e-01 +H 8.04338e-01 -1.89354e+00 1.18373e+00 1.04882e+00 -1.14681e+00 1.00983e+00 +H 2.66322e+00 -2.21265e+00 1.24876e+00 -4.13538e+00 1.78279e+00 -1.22017e+00 +H 2.42267e+00 5.40047e-01 -8.46341e-01 9.88422e-01 1.16303e+00 6.62709e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.59821e+00 -1.21819e-01 -9.01752e-01 2.37356e+00 4.52665e+00 2.48605e+00 +O 1.81432e+00 -1.60355e+00 8.71587e-01 4.99867e+00 6.40359e-02 1.57519e+00 +H 1.64467e+00 -1.11474e-01 -1.82806e+00 -1.68129e-01 -7.79639e-01 -2.36356e+00 +H 1.72632e+00 -9.35864e-01 3.89684e-02 4.60519e-01 -1.33648e-01 -8.77968e-01 +H 1.07534e+00 -2.10203e+00 1.04791e+00 -2.89649e+00 -2.16169e+00 8.52174e-01 +H 2.68782e+00 -2.05108e+00 1.22468e+00 -2.47103e+00 1.31458e+00 -1.23502e+00 +H 2.22132e+00 7.31416e-01 -6.85437e-01 -2.29713e+00 -2.83022e+00 -4.36917e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.63525e+00 -1.55536e-01 -9.46701e-01 6.60939e-01 1.24733e-02 -6.47242e-01 +O 1.81495e+00 -1.68839e+00 8.54036e-01 1.85699e+00 1.17130e+00 -2.94126e-01 +H 1.68825e+00 -7.18189e-01 -1.78687e+00 -4.04301e-02 2.34233e+00 7.64208e-01 +H 1.94035e+00 -9.86587e-01 -1.29187e-01 -1.70046e+00 8.93320e-01 3.52540e-01 +H 1.33018e+00 -2.50375e+00 9.50633e-01 -2.94200e-01 -6.92857e-01 -1.93480e-01 +H 2.76445e+00 -1.82031e+00 1.02210e+00 -2.88827e-01 -6.34265e-01 7.31865e-01 +H 1.81000e+00 8.71896e-01 -9.21519e-01 -1.93918e-01 -3.09239e+00 -7.13676e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.57953e+00 -1.24339e-01 -9.92523e-01 1.57737e+00 -1.42560e+00 1.12934e+00 +O 1.90618e+00 -1.69817e+00 9.55414e-01 -8.05586e+00 -1.87912e-01 -2.01750e+00 +H 1.30716e+00 -4.69708e-01 -1.84351e+00 -1.07568e-01 -2.63066e-01 -3.34832e-01 +H 1.82132e+00 -8.90584e-01 3.22610e-03 -6.74691e-01 -5.49352e-01 -9.24559e-02 +H 1.29473e+00 -2.57843e+00 6.99552e-01 2.22317e+00 3.28459e+00 1.08539e+00 +H 2.73621e+00 -1.96985e+00 8.73211e-01 6.26294e+00 -2.27198e+00 -7.87528e-02 +H 9.59685e-01 5.12694e-01 -7.02103e-01 -1.22527e+00 1.41323e+00 3.08779e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.50689e+00 -3.77187e-02 -9.75527e-01 -1.69436e+00 8.48969e-01 9.07713e-01 +O 1.97473e+00 -1.66424e+00 8.93828e-01 3.97838e-01 1.02337e+00 -6.00160e-01 +H 1.53978e+00 -2.38146e-01 -1.96147e+00 -1.71716e-01 2.34566e-02 1.79629e+00 +H 1.71877e+00 -7.78804e-01 -4.71084e-02 -2.13536e-02 -5.85285e-01 -9.13535e-01 +H 1.40470e+00 -2.36624e+00 1.23734e+00 1.23716e-01 1.04902e-01 -1.22659e-01 +H 2.90475e+00 -1.78447e+00 1.16416e+00 -5.95298e-01 -9.17244e-02 -4.43462e-02 +H 6.90541e-01 5.44735e-01 -7.32097e-01 1.96121e+00 -1.32371e+00 -1.02328e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.46051e+00 -1.08927e-01 -9.86564e-01 -3.63211e-01 5.97345e-01 1.10917e+00 +O 2.10203e+00 -1.79034e+00 8.36800e-01 2.24352e+00 7.56915e-01 1.50500e+00 +H 1.60118e+00 -3.87960e-01 -1.94944e+00 -7.05241e-02 1.72296e-01 2.03624e+00 +H 1.84049e+00 -5.66299e-01 4.55147e-02 -9.81595e-01 -1.13696e+00 -2.28038e+00 +H 1.60825e+00 -2.43744e+00 1.39166e+00 -1.28438e-01 7.82853e-01 -6.65796e-01 +H 2.96628e+00 -1.67266e+00 1.37140e+00 -1.79980e+00 -2.57461e-01 -1.26215e+00 +H 6.95347e-01 5.23811e-01 -8.69623e-01 1.10007e+00 -9.15000e-01 -4.42069e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.39672e+00 -9.69777e-02 -8.68122e-01 2.89039e+00 -2.51691e-01 -1.58579e+00 +O 2.18060e+00 -1.71498e+00 7.83763e-01 -3.56893e+00 -8.72666e-01 4.83366e-01 +H 1.63761e+00 -2.43471e-01 -1.81828e+00 2.39171e-01 -4.76668e-01 1.12271e+00 +H 1.55727e+00 -7.46419e-01 -8.34978e-02 1.65824e+00 -1.21589e+00 1.74949e-01 +H 1.31285e+00 -2.12974e+00 1.22413e+00 3.22983e+00 1.01557e+00 -6.97552e-01 +H 2.81280e+00 -1.41405e+00 1.44904e+00 -2.84130e-01 -1.47131e-01 3.92143e-01 +H 5.60610e-01 2.36300e-01 -8.49260e-01 -4.16455e+00 1.94839e+00 1.10162e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.37141e+00 -1.24237e-01 -8.59586e-01 -6.50814e+00 2.69372e+00 3.19821e+00 +O 2.13960e+00 -1.64002e+00 7.60570e-01 -6.09020e+00 -4.93724e+00 -2.20935e+00 +H 1.40008e+00 -4.97572e-01 -1.69079e+00 6.82642e-01 -1.68753e+00 -3.49987e+00 +H 1.50531e+00 -8.28747e-01 -8.69519e-02 1.31170e+00 -2.79494e-01 1.42825e-01 +H 1.64030e+00 -2.42287e+00 1.23465e+00 1.14514e+00 2.05447e+00 -1.67959e+00 +H 2.72430e+00 -1.42602e+00 1.37014e+00 4.82440e+00 2.30176e+00 4.41118e+00 +H 2.28081e-01 5.15323e-02 -7.69140e-01 4.63448e+00 -1.45823e-01 -3.63482e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.23521e+00 -1.13726e-01 -9.62058e-01 2.51515e+00 5.53241e-01 -1.65500e+00 +O 2.27791e+00 -1.69491e+00 8.50008e-01 1.14097e+00 4.66564e+00 -1.97656e+00 +H 1.72300e+00 4.78290e-02 -1.82120e+00 -3.58715e-01 -5.04034e-01 1.28056e+00 +H 1.57178e+00 -7.97627e-01 -3.10280e-01 3.33999e-01 -4.17277e-01 7.00940e-01 +H 1.96115e+00 -2.49393e+00 1.03059e+00 -2.69600e+00 -5.67729e+00 4.81459e-01 +H 2.81566e+00 -1.60294e+00 1.61575e+00 1.16160e+00 1.20278e+00 9.24244e-01 +H 3.36993e-01 1.23589e-01 -1.04540e+00 -2.09699e+00 1.76952e-01 2.44439e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.09107e+00 -2.14936e-02 -9.76414e-01 1.88443e+00 -2.61182e+00 2.30249e+00 +O 2.40665e+00 -1.68845e+00 8.52085e-01 -5.69540e-01 7.78259e-01 -8.23338e-01 +H 1.50909e+00 -5.55279e-01 -1.69714e+00 -1.03185e+00 6.99185e-01 -4.48625e-01 +H 1.60351e+00 -6.91314e-01 -1.45832e-01 -1.13679e+00 1.19663e+00 -6.63723e-01 +H 2.20817e+00 -2.62035e+00 1.07502e+00 4.66319e-01 8.10981e-01 -2.28125e-02 +H 3.25842e+00 -1.37807e+00 1.20975e+00 -5.26165e-01 -6.33990e-01 -2.94822e-02 +H 1.00871e-01 -9.32260e-02 -9.25219e-01 9.13639e-01 -2.39181e-01 -3.14482e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.02271e+00 -1.33193e-01 -8.80055e-01 6.80355e+00 1.66727e-01 -1.80535e+00 +O 2.42335e+00 -1.70583e+00 8.18678e-01 -2.99461e-01 5.34077e+00 -3.25851e+00 +H 1.49818e+00 -6.11941e-02 -1.87008e+00 -1.63484e+00 -6.18605e-01 3.72784e+00 +H 1.37286e+00 -8.52371e-01 -2.00472e-01 1.08821e+00 4.66392e-01 -6.16544e-01 +H 2.13658e+00 -2.47329e+00 1.16296e+00 -5.23202e-01 -4.24447e+00 2.24698e+00 +H 3.32998e+00 -1.41838e+00 9.17633e-01 1.57670e-01 -7.61862e-01 5.28405e-01 +H 1.43161e-01 -2.36672e-01 -9.47008e-01 -5.59196e+00 -3.48873e-01 -8.22851e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 9.76185e-01 -1.35454e-01 -8.28405e-01 -4.78172e+00 -3.45413e+00 4.77385e+00 +O 2.48160e+00 -1.66417e+00 7.20975e-01 2.25711e+00 1.04346e+00 2.08593e-01 +H 1.27861e+00 2.73787e-01 -1.57141e+00 2.31545e+00 1.39421e+00 -3.64003e+00 +H 1.35305e+00 -9.63815e-01 -2.75762e-01 1.65427e+00 1.39196e+00 -7.64058e-01 +H 2.04419e+00 -2.27026e+00 1.33752e+00 8.23783e-01 9.63065e-02 2.40224e-01 +H 3.48567e+00 -1.41609e+00 1.02496e+00 -3.95291e+00 -1.12832e+00 -8.58699e-01 +H -2.17739e-02 -3.11752e-01 -9.24795e-01 1.68399e+00 6.56468e-01 4.01088e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.00772e+00 -1.53890e-01 -7.63403e-01 -4.21878e+00 -1.17551e+00 1.47507e-01 +O 2.47767e+00 -1.69723e+00 6.43559e-01 1.77571e+00 1.39751e+00 -7.58864e-01 +H 1.19757e+00 5.25860e-01 -1.41546e+00 1.51160e-01 1.74208e-01 -1.35407e-01 +H 1.62827e+00 -5.90560e-01 -1.30060e-01 1.45313e+00 -8.72093e-01 6.74439e-01 +H 2.10931e+00 -2.13619e+00 1.40255e+00 6.83119e-02 -3.29450e-01 7.20555e-01 +H 3.45309e+00 -1.48703e+00 8.17830e-01 -2.07262e+00 -6.25958e-01 -9.30555e-02 +H 3.17122e-02 -5.40677e-01 -6.94933e-01 2.84307e+00 1.43123e+00 -5.55123e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 9.63564e-01 -1.04698e-01 -7.39920e-01 -6.97451e-01 -1.35574e+00 2.40102e+00 +O 2.49466e+00 -1.69696e+00 6.10730e-01 1.05591e-01 -1.50875e+00 4.32593e+00 +H 1.43508e+00 1.40183e-01 -1.48858e+00 1.96245e+00 1.30177e+00 -2.47254e+00 +H 1.68718e+00 -6.82061e-01 -7.03125e-02 -1.17194e+00 -3.84280e-01 -5.69731e-01 +H 2.37878e+00 -2.06276e+00 1.66007e+00 -2.14374e-01 1.75060e+00 -4.16878e+00 +H 3.45391e+00 -1.89414e+00 5.49707e-01 -4.98861e-01 5.31527e-01 -6.72116e-01 +H 1.44474e-01 -4.93291e-01 -1.14070e+00 5.14507e-01 -3.35145e-01 1.15620e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 9.50211e-01 -3.98520e-02 -6.56870e-01 4.04945e+00 1.33106e+00 7.20922e-01 +O 2.46989e+00 -1.67778e+00 6.00757e-01 -1.22171e+00 1.57712e+00 3.19649e+00 +H 1.41174e+00 1.63279e-01 -1.51900e+00 -1.09694e-01 1.54279e-01 1.27283e+00 +H 1.69304e+00 -6.74496e-01 1.28327e-01 8.33456e-02 -5.63661e-01 -1.45992e+00 +H 2.51541e+00 -1.58639e+00 1.66396e+00 3.90426e-01 -5.79922e-01 -3.63182e+00 +H 3.33243e+00 -1.89857e+00 2.02524e-01 -2.11799e-01 2.91216e-01 4.89811e-01 +H 2.76986e-01 -5.79246e-01 -9.55934e-01 -2.98005e+00 -2.21003e+00 -5.88325e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 8.65877e-01 -7.85475e-02 -6.56735e-01 5.55419e+00 4.63334e+00 4.48324e-01 +O 2.52645e+00 -1.77597e+00 5.81414e-01 -2.88731e+00 -5.89731e-01 -4.09218e+00 +H 1.12551e+00 6.77820e-01 -1.36748e+00 -9.76553e-01 -2.89903e+00 2.14928e+00 +H 1.58873e+00 -6.63220e-01 -1.37201e-01 3.12778e-01 4.68483e-01 -3.03637e-01 +H 2.82603e+00 -1.37772e+00 1.33783e+00 1.96440e+00 1.36925e+00 2.92707e+00 +H 3.18696e+00 -1.91183e+00 -1.10416e-01 5.49093e-01 -4.70539e-02 7.24689e-01 +H 2.18237e-01 -6.67816e-01 -8.03627e-01 -4.51663e+00 -2.93519e+00 -1.85349e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 8.83150e-01 -8.89908e-02 -6.34231e-01 8.12363e+00 2.20786e+00 -7.39634e-01 +O 2.58090e+00 -1.75510e+00 5.49769e-01 -8.60408e+00 -3.71722e+00 -6.15936e+00 +H 1.09983e+00 5.54720e-01 -1.38064e+00 -5.42813e-01 -1.28621e+00 1.46202e+00 +H 1.95149e+00 -1.03161e+00 -1.47959e-01 -1.51875e-01 -1.09247e+00 1.21286e+00 +H 3.14032e+00 -1.23054e+00 9.09212e-01 7.06547e+00 4.96232e+00 4.09931e+00 +H 2.85144e+00 -2.56528e+00 6.99824e-02 5.46234e-01 6.15736e-01 5.09907e-01 +H 3.97095e-02 -3.01952e-01 -6.81266e-01 -6.43663e+00 -1.69008e+00 -3.85028e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 8.51826e-01 -1.24375e-01 -5.98090e-01 -1.81467e+00 -3.24136e+00 1.91569e+00 +O 2.63889e+00 -1.69862e+00 5.21432e-01 -3.65634e+00 -2.01831e-01 -1.02046e+00 +H 1.32327e+00 5.69369e-01 -9.22350e-01 2.18824e+00 3.33366e+00 -1.67403e+00 +H 1.74308e+00 -9.50619e-01 2.25125e-01 7.11177e-01 -1.72252e+00 -4.49949e-01 +H 3.37014e+00 -1.10979e+00 5.62517e-01 1.97434e+00 2.40576e-01 -1.05479e-01 +H 2.74362e+00 -2.55913e+00 -2.45007e-02 -2.92834e-03 2.16473e+00 9.13987e-01 +H -8.83437e-02 1.55262e-01 -6.27907e-01 6.00272e-01 -5.73217e-01 4.20220e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 8.46205e-01 -2.21630e-01 -5.84250e-01 3.04436e-01 4.39714e+00 5.59467e-01 +O 2.63711e+00 -1.64834e+00 4.81728e-01 3.36302e+00 2.73696e+00 -1.45762e+00 +H 1.20266e+00 8.44427e-01 -7.22897e-01 -1.77931e+00 -4.42231e+00 5.55173e-01 +H 1.89016e+00 -1.04230e+00 1.77779e-01 -1.35596e+00 1.24266e+00 1.91349e-01 +H 3.50400e+00 -1.01099e+00 1.42354e-01 -2.92481e+00 -3.02100e+00 1.33145e+00 +H 2.45827e+00 -2.31792e+00 -1.95665e-01 8.65598e-01 -9.50290e-01 -2.57106e-01 +H -3.92695e-02 -1.33558e-01 -1.13464e-01 1.52705e+00 1.68475e-02 -9.22710e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 8.62890e-01 -2.65153e-01 -4.91978e-01 7.73037e-01 2.60132e+00 -1.31062e+00 +O 2.58659e+00 -1.54079e+00 3.50047e-01 3.02102e-01 -2.44203e+00 8.27588e-01 +H 1.02522e+00 7.42777e-01 -6.22980e-01 -9.64551e-01 -2.44596e+00 5.29078e-01 +H 1.91763e+00 -8.99920e-01 -2.02877e-01 -8.73981e-01 2.74456e-01 1.71597e-01 +H 3.54590e+00 -1.34834e+00 3.68660e-01 -4.94950e-01 -8.21069e-01 4.51469e-02 +H 2.23668e+00 -2.49836e+00 5.08253e-01 1.61916e+00 2.26853e+00 -4.28754e-01 +H 1.38884e-01 -4.60829e-01 1.08104e-01 -3.60972e-01 5.64724e-01 1.66058e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 8.22323e-01 -3.29684e-01 -4.12015e-01 -2.16693e+00 -3.61167e+00 2.16864e-01 +O 2.64945e+00 -1.53551e+00 2.50845e-01 1.51338e+00 -2.16486e+00 1.49618e+00 +H 8.15165e-01 5.82159e-01 -4.52472e-01 -7.61909e-01 3.38036e+00 1.12716e-01 +H 1.77491e+00 -7.20463e-01 -2.07626e-01 2.83127e-01 -7.39826e-01 5.09112e-01 +H 3.63613e+00 -1.45413e+00 3.38922e-01 -1.34890e+00 -2.03321e-01 -7.22317e-02 +H 2.32399e+00 -2.33504e+00 7.92245e-01 1.02422e+00 1.73039e+00 -1.17063e+00 +H 7.88646e-02 -8.01037e-01 1.06963e-01 1.45709e+00 1.60883e+00 -1.09195e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 7.39238e-01 -3.05614e-01 -3.45083e-01 -2.98067e-01 8.99158e-01 6.83879e-02 +O 2.76883e+00 -1.58241e+00 2.38527e-01 2.46568e+00 -1.50245e+00 1.68079e+00 +H 8.90280e-01 6.84567e-01 -4.02194e-01 -8.63740e-01 -1.48827e+00 7.88154e-02 +H 1.73131e+00 -8.13757e-01 -4.13294e-02 -7.79958e-01 -3.41525e-01 -1.04225e-01 +H 3.80697e+00 -1.60692e+00 3.27373e-01 -2.76164e+00 9.21777e-01 -8.35830e-01 +H 2.57246e+00 -2.24911e+00 9.50984e-01 -3.66832e-01 7.82011e-01 -8.87100e-01 +H -2.43953e-01 -6.00525e-01 -2.63945e-01 2.60457e+00 7.29278e-01 -8.19611e-04 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 7.11820e-01 -2.83164e-01 -4.13353e-01 1.80413e+00 8.91709e-01 3.30519e-01 +O 2.78824e+00 -1.56696e+00 2.89675e-01 -2.58084e+00 1.22512e+00 -3.63565e-01 +H 8.12234e-01 5.93724e-01 1.99440e-02 -1.87103e-01 -1.56485e-01 -3.61819e-01 +H 1.60726e+00 -8.34905e-01 -1.29479e-01 -1.18225e+00 -7.34921e-01 3.28138e-01 +H 3.40623e+00 -1.04264e+00 -1.69447e-01 2.03329e+00 3.17561e-01 -5.69558e-01 +H 3.15428e+00 -2.31360e+00 7.30511e-01 5.47656e-01 -8.30009e-01 4.04368e-01 +H -1.29246e-01 -6.34751e-01 -1.12504e-01 -4.34829e-01 -7.12986e-01 2.31940e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 6.23823e-01 -2.49929e-01 -4.52513e-01 1.83472e+00 -5.89184e+00 -1.65703e+00 +O 2.83073e+00 -1.49436e+00 3.09951e-01 -4.52668e-01 -1.58871e+00 1.04252e+00 +H 6.83935e-01 6.22706e-01 -1.66660e-01 -5.76866e-01 2.60334e+00 1.21137e+00 +H 1.47775e+00 -8.92751e-01 -3.19068e-01 -3.82107e-01 1.37376e+00 6.82540e-01 +H 3.48317e+00 -1.49252e+00 -3.68958e-01 1.02325e+00 3.93332e-01 -1.13366e+00 +H 3.10960e+00 -2.33912e+00 7.88700e-01 -1.07999e+00 1.51971e+00 -5.00092e-01 +H -1.35518e-01 -8.72146e-01 -5.03701e-01 -3.66289e-01 1.59030e+00 3.54346e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 5.89361e-01 -2.55697e-01 -4.34517e-01 -1.45290e+00 -3.01527e+00 -9.27963e-01 +O 2.90766e+00 -1.50269e+00 2.75467e-01 -1.63485e+00 -3.04606e+00 6.88028e-01 +H 6.28141e-01 4.04695e-01 2.87181e-01 -1.29986e+00 5.39867e-02 5.67481e-02 +H 1.20779e+00 -9.45598e-01 -1.21142e-01 2.40546e+00 -6.93943e-02 1.68503e-02 +H 3.61941e+00 -1.57378e+00 -3.30014e-01 1.41822e+00 9.90142e-01 -1.26624e+00 +H 2.84460e+00 -2.51052e+00 3.91911e-01 -3.43624e-01 1.94085e+00 5.60502e-01 +H -1.96702e-01 -9.43339e-01 -6.21631e-01 9.07639e-01 3.14571e+00 8.72119e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 5.71643e-01 -2.67026e-01 -3.06895e-01 5.80182e+00 3.43999e+00 2.66399e+00 +O 2.93074e+00 -1.48698e+00 2.38378e-01 -6.38176e-01 -4.13930e-01 1.16386e+00 +H 5.09148e-01 5.85815e-01 1.89435e-01 -8.14140e-01 -7.41449e-01 -6.35606e-01 +H 1.48919e+00 -6.94797e-01 -8.08048e-02 -4.74789e-01 -9.23328e-01 -3.28044e-01 +H 3.45293e+00 -1.74061e+00 -5.07858e-01 5.55749e-01 2.60421e-02 -1.09807e+00 +H 3.17062e+00 -2.20220e+00 8.77084e-01 -6.20686e-01 9.18516e-01 -3.13160e-01 +H -1.38917e-01 -7.01097e-01 -6.33658e-01 -3.80985e+00 -2.30578e+00 -1.45295e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 5.45232e-01 -2.14715e-01 -2.11150e-01 -1.09242e+00 -1.20100e+00 1.49596e-01 +O 2.94159e+00 -1.62909e+00 8.37552e-02 -1.52315e+00 5.63125e-01 -2.68728e+00 +H 2.54341e-01 3.90727e-01 5.45655e-01 5.85506e-01 -1.17085e+00 -1.08883e+00 +H 1.40831e+00 -8.09358e-01 -4.31863e-02 -4.51482e-01 6.30608e-01 -3.50178e-02 +H 3.65987e+00 -1.46463e+00 -5.63587e-01 -5.60944e-01 -1.25129e-01 6.48619e-01 +H 3.30216e+00 -1.59626e+00 9.34068e-01 1.17453e+00 8.37222e-04 2.06321e+00 +H -2.52345e-01 -7.75640e-01 -5.66117e-01 1.86799e+00 1.30253e+00 9.49627e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 5.77265e-01 -2.09799e-01 -1.19712e-01 5.67745e+00 -3.04699e+00 -6.57287e+00 +O 2.87152e+00 -1.64046e+00 -2.51423e-02 2.50040e+00 1.57889e+00 7.71807e-02 +H 2.74537e-01 2.25000e-01 5.73605e-01 -2.62723e+00 2.86811e+00 5.33202e+00 +H 1.60251e+00 -4.38968e-01 -2.80892e-01 -8.74580e-01 7.55297e-02 1.31105e+00 +H 3.68497e+00 -1.64395e+00 -6.42548e-01 -1.95419e+00 -1.52541e-01 1.00557e+00 +H 3.33200e+00 -1.33307e+00 8.21919e-01 -9.87619e-01 -7.40155e-01 -1.25469e+00 +H 1.52163e-01 -8.86546e-01 -6.29936e-01 -1.73422e+00 -5.82847e-01 1.01742e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 6.06789e-01 -1.48479e-01 -1.06765e-01 -8.10024e-01 -6.77973e-01 2.16731e+00 +O 2.88261e+00 -1.62265e+00 -6.09873e-02 -6.39758e-01 3.98220e-01 4.36935e-01 +H 4.43220e-01 4.16844e-01 8.05723e-01 -7.19057e-02 -2.05612e+00 -3.15034e+00 +H 1.45021e+00 -7.78821e-01 7.66537e-02 -4.75060e-01 5.34127e-01 -6.42132e-01 +H 3.19328e+00 -1.77536e+00 -9.62758e-01 2.75280e-01 1.31718e-03 2.91528e-01 +H 3.63521e+00 -1.63555e+00 5.59944e-01 -4.17585e-01 -1.97040e-02 -6.37414e-01 +H -2.10971e-01 -7.21969e-01 -4.65153e-01 2.13911e+00 1.82017e+00 1.53414e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 5.71076e-01 -1.02374e-01 -7.59860e-02 2.75353e+00 -9.94654e-01 1.42987e+00 +O 2.89202e+00 -1.66487e+00 -1.24988e-01 1.86853e-02 -1.96745e+00 -5.25219e-01 +H 6.19183e-01 4.38359e-01 8.39650e-01 -8.45305e-01 -1.95927e+00 -2.63133e+00 +H 1.60293e+00 -6.69294e-01 -1.55478e-01 -2.09573e+00 9.51093e-01 4.99920e-01 +H 2.57907e+00 -2.47689e+00 -6.42737e-01 8.59852e-01 1.53803e+00 1.01904e+00 +H 3.74138e+00 -1.97864e+00 3.36208e-01 -1.89036e+00 9.80548e-01 -7.95690e-01 +H -1.87555e-01 -7.61369e-01 -2.36506e-01 1.19924e+00 1.45172e+00 1.00339e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 6.38566e-01 -6.35033e-02 3.22463e-02 -1.53707e+00 -2.74875e+00 2.71398e-01 +O 2.86187e+00 -1.66992e+00 -1.68930e-01 7.47760e-01 7.99319e-01 2.40069e+00 +H 6.42615e-01 5.51638e-01 8.04116e-01 7.00329e-01 -4.79623e-01 -2.33165e-01 +H 1.28750e+00 -9.15791e-01 3.46959e-02 7.70489e-01 1.75091e+00 2.35499e-01 +H 3.01458e+00 -2.58100e+00 -4.26072e-01 -1.14152e-01 -3.65741e-01 -2.80100e-01 +H 3.48761e+00 -1.56600e+00 6.39385e-01 -1.47519e+00 -1.29740e-01 -1.95971e+00 +H -2.48133e-01 -5.53281e-01 1.17224e-01 9.07832e-01 1.17367e+00 -4.34633e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 5.83976e-01 -1.11777e-01 1.09452e-01 -2.03347e+00 -8.68320e+00 -4.71214e+00 +O 2.87531e+00 -1.74792e+00 -1.79224e-01 1.43235e+00 1.95243e+00 2.98322e+00 +H 6.90834e-01 7.06179e-01 4.23480e-01 1.05147e+00 5.45892e+00 1.72029e+00 +H 1.40570e+00 -7.29092e-01 -4.42562e-01 -1.37570e+00 1.68331e+00 2.36693e+00 +H 3.01937e+00 -2.59734e+00 -6.00776e-01 4.32597e-01 -2.74916e-01 2.27519e-01 +H 3.57861e+00 -1.58779e+00 6.53582e-01 -2.79588e+00 -1.06203e+00 -3.57527e+00 +H -4.12898e-01 -3.39684e-01 -2.01384e-01 3.28872e+00 9.25416e-01 9.89500e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 6.29115e-01 -3.56828e-02 1.55358e-01 9.13806e+00 1.80480e+00 5.74834e-01 +O 2.85168e+00 -1.81176e+00 -1.58189e-01 -2.04946e+00 8.65840e-01 -5.27658e-01 +H 9.96897e-01 8.15602e-01 -3.22193e-01 -1.50647e+00 -1.79860e+00 1.13239e+00 +H 1.56541e+00 -8.08829e-01 -2.06133e-01 -9.49681e-01 1.19387e+00 2.00768e+00 +H 2.76363e+00 -2.34269e+00 -9.74456e-01 1.04151e+00 1.71034e-01 8.35256e-01 +H 3.74023e+00 -1.73727e+00 2.35329e-01 -4.37037e-01 -2.23005e-01 -7.10448e-01 +H -2.82431e-02 -4.06760e-01 -2.99032e-01 -5.23687e+00 -2.01398e+00 -3.31211e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 7.76690e-01 1.21630e-02 1.09327e-01 2.44470e+00 -2.82536e+00 6.38292e-01 +O 2.71175e+00 -1.77571e+00 -1.37199e-01 3.30934e+00 -3.54975e-01 4.34463e+00 +H 1.05824e+00 6.49737e-01 -5.73422e-01 -6.77629e-01 -2.28836e-01 -1.39364e-01 +H 1.69046e+00 -8.23860e-01 1.71212e-01 -5.43294e-01 1.22554e+00 -3.55513e-01 +H 2.78321e+00 -2.03876e+00 -1.01878e+00 5.26180e-02 -6.73359e-01 -2.45966e+00 +H 3.70179e+00 -2.13716e+00 3.17755e-01 -4.50701e+00 1.86227e+00 -1.62991e+00 +H 4.03887e-02 -5.92466e-01 -1.29837e-01 -7.87224e-02 9.94772e-01 -3.98423e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 8.79915e-01 -6.07064e-03 6.52510e-02 6.98448e-01 -1.81135e+00 1.33684e+00 +O 2.57553e+00 -1.82187e+00 -2.03546e-01 2.74739e-01 -2.45935e-02 1.89093e+00 +H 8.90402e-01 6.41839e-01 -6.89448e-01 -9.18316e-01 -1.09460e+00 1.09778e+00 +H 1.75351e+00 -1.00644e+00 1.58552e-01 1.97036e-01 7.70045e-01 -2.64953e+00 +H 2.98893e+00 -2.06819e+00 -1.11833e+00 -7.84217e-01 7.04628e-01 2.71098e+00 +H 3.03620e+00 -2.02398e+00 6.90735e-01 -6.01864e-02 -2.38876e-01 -2.82880e+00 +H 6.73056e-02 -4.01279e-01 5.02392e-01 5.92526e-01 1.69462e+00 -1.55818e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.02038e+00 -8.04648e-02 6.66531e-02 -1.55307e+00 -1.45233e+00 3.59052e+00 +O 2.43547e+00 -1.79882e+00 -2.04144e-01 7.18930e-02 -8.22192e-01 -4.25233e+00 +H 7.08192e-01 6.64162e-01 -3.13144e-01 -6.75525e-01 4.07967e+00 -3.07753e+00 +H 1.71347e+00 -8.46313e-01 -6.61924e-03 1.61495e+00 -5.90354e-01 -1.71214e+00 +H 3.23103e+00 -1.93458e+00 -7.68026e-01 -1.17059e+00 6.54886e-01 -1.17298e+00 +H 2.90474e+00 -1.98053e+00 5.21559e-01 2.12405e+00 -1.37022e+00 5.88354e+00 +H 3.81721e-01 -2.43955e-01 7.58377e-01 -4.11917e-01 -4.99235e-01 7.40815e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.06471e+00 1.91705e-02 1.24818e-01 -3.98955e+00 2.36193e+00 3.35234e+00 +O 2.38289e+00 -1.82182e+00 -2.62501e-01 1.08775e+00 -1.68417e+00 1.44094e-01 +H 3.54885e-01 4.89198e-01 -3.67724e-01 9.52719e-01 -5.14243e-01 -1.04068e+00 +H 1.59859e+00 -8.62672e-01 -1.16645e-01 3.83473e-01 -4.79273e-01 -1.77753e-01 +H 2.96193e+00 -1.86320e+00 -9.99743e-01 5.88579e-02 7.35653e-01 -2.67094e+00 +H 3.05527e+00 -2.27777e+00 2.54561e-01 -6.24719e-01 -9.87956e-02 2.02489e+00 +H 4.94727e-01 -5.58906e-02 9.96499e-01 2.13131e+00 -3.21098e-01 -1.63208e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.08946e+00 1.18149e-01 1.64185e-01 -1.27569e+00 -7.16670e-01 2.36386e+00 +O 2.41892e+00 -1.91524e+00 -2.83729e-01 7.55972e-01 -9.89230e-01 6.60664e-01 +H 3.69336e-01 3.72731e-01 -4.62412e-01 5.77051e-01 -3.52386e-01 6.10030e-01 +H 1.67601e+00 -1.10686e+00 6.83466e-02 6.92572e-01 6.98788e-01 -1.33220e+00 +H 2.89419e+00 -1.95129e+00 -1.16656e+00 -8.53228e-01 3.73480e-01 1.42314e+00 +H 2.92208e+00 -2.41962e+00 4.23043e-01 -7.25951e-01 8.00404e-01 -1.23061e+00 +H 6.88395e-01 1.73303e-01 1.11743e+00 8.29239e-01 1.85662e-01 -2.49488e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.07302e+00 1.47981e-01 2.15154e-01 6.66179e-01 -7.07556e-01 1.81178e-01 +O 2.35331e+00 -2.00653e+00 -2.69980e-01 -9.21420e-01 1.55631e+00 -1.38060e+00 +H 6.25165e-01 4.02181e-01 -5.97226e-01 -1.52138e-01 1.28252e-01 -1.40793e-01 +H 1.91739e+00 -1.02070e+00 6.57952e-02 -2.30456e-01 -5.09920e-01 -4.23584e-01 +H 2.80804e+00 -2.03607e+00 -1.14047e+00 -4.54754e-01 4.11985e-01 3.12308e-01 +H 2.89059e+00 -2.51025e+00 3.10366e-01 8.51544e-01 -7.33435e-01 1.59829e+00 +H 4.41634e-01 2.83858e-01 9.40825e-01 2.41040e-01 -1.45614e-01 -1.46885e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.19782e+00 2.52310e-01 1.28610e-01 1.15033e+00 -2.42848e+00 2.10191e+00 +O 2.34057e+00 -2.00327e+00 -2.16374e-01 -1.78264e+00 -1.16027e+00 4.51208e+00 +H 9.08493e-01 7.05507e-01 -6.34934e-01 -7.56888e-01 8.56894e-01 -1.53860e+00 +H 1.70254e+00 -8.19443e-01 -2.42031e-02 -8.26859e-02 4.75507e-01 -2.60408e-02 +H 2.93160e+00 -2.14418e+00 -9.20164e-01 1.41895e+00 -4.46748e-01 -1.37914e+00 +H 2.47113e+00 -2.73637e+00 5.61910e-01 -3.11130e-01 2.69459e+00 -2.97722e+00 +H 5.54011e-01 3.10910e-01 8.69626e-01 3.63985e-01 8.50938e-03 -6.92909e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.33020e+00 1.93145e-01 1.88921e-02 1.26912e-02 4.66870e-01 -2.20838e-01 +O 2.14258e+00 -1.98972e+00 -2.38311e-01 1.01432e-01 -8.64793e-01 4.48447e-01 +H 1.22648e+00 7.73852e-01 -7.32641e-01 1.18438e-01 5.62356e-01 -7.08763e-01 +H 1.60121e+00 -8.35141e-01 -2.75939e-01 3.11179e-01 -2.32112e-02 6.78896e-01 +H 2.73853e+00 -2.46431e+00 -7.93466e-01 2.10439e-01 -2.84658e-01 -2.49060e+00 +H 2.64347e+00 -2.24611e+00 5.31509e-01 -3.90028e-01 5.46399e-01 1.85290e+00 +H 5.74026e-01 3.71674e-01 5.87638e-01 -3.64351e-01 -4.03093e-01 4.39879e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.46523e+00 1.89781e-01 1.05831e-01 -2.60503e+00 -4.97952e+00 3.84383e+00 +O 2.02931e+00 -2.06889e+00 -1.12423e-01 3.41483e+00 -3.31482e+00 -4.81146e-01 +H 1.47911e+00 9.26868e-01 -3.46611e-01 2.19249e+00 6.44245e+00 -4.50878e+00 +H 1.78074e+00 -9.17381e-01 -1.42069e-01 6.78420e-01 -1.12451e-01 -5.08193e-01 +H 2.60238e+00 -2.65169e+00 -8.08316e-01 -2.24865e+00 2.35590e+00 1.52270e+00 +H 2.57895e+00 -2.30969e+00 7.00670e-01 -1.27091e+00 7.01487e-01 -8.21019e-01 +H 4.86009e-01 2.11922e-01 1.31032e-01 -1.61123e-01 -1.09292e+00 9.52545e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.52645e+00 2.92553e-01 7.59318e-02 -2.69772e+00 5.80132e+00 -9.40861e-02 +O 1.98852e+00 -2.03610e+00 -1.69300e-01 1.15636e+00 -1.57683e+00 1.41679e+00 +H 1.89680e+00 1.05217e+00 -4.65514e-01 -1.13508e-03 -1.42799e+00 6.79020e-01 +H 1.86973e+00 -5.97547e-01 1.12461e-02 7.50252e-01 -3.09649e+00 -7.19531e-01 +H 1.87708e+00 -2.53771e+00 -9.62875e-01 -4.82842e-01 -7.15280e-02 -1.37918e+00 +H 2.49088e+00 -2.72142e+00 3.46293e-01 -5.07083e-01 1.28345e+00 7.94466e-03 +H 5.21816e-01 4.46960e-01 1.09995e-01 1.78218e+00 -9.12001e-01 8.90850e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.56939e+00 2.54427e-01 -4.99964e-02 -3.11113e+00 2.11412e+00 -5.60830e-01 +O 1.89404e+00 -2.10994e+00 -8.61802e-02 6.94317e-01 -1.30531e+00 3.19330e+00 +H 2.11015e+00 1.03424e+00 8.53081e-02 2.97398e-01 3.28427e-01 -4.95718e-02 +H 1.92416e+00 -6.85527e-01 -8.85644e-02 -8.82366e-02 -1.73472e+00 -7.64997e-02 +H 1.46002e+00 -2.61608e+00 -7.86508e-01 1.11446e-01 -3.96521e-01 4.82540e-01 +H 1.97392e+00 -2.63687e+00 8.46166e-01 -5.11773e-01 1.53508e+00 -3.71715e+00 +H 5.94986e-01 4.44967e-01 -3.41815e-01 2.60791e+00 -5.40953e-01 7.28190e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.58410e+00 2.34802e-01 -6.54140e-02 -2.19179e+00 1.09268e+00 -7.99228e-01 +O 1.90068e+00 -1.98928e+00 -5.29452e-02 -1.08420e+00 -2.22852e+00 -1.48701e+00 +H 2.39547e+00 6.28903e-01 1.47639e-01 2.63799e+00 3.85639e-01 8.07561e-01 +H 1.34801e+00 -7.18591e-01 2.53480e-01 9.86082e-01 -7.48206e-01 -7.29798e-01 +H 1.69402e+00 -2.44478e+00 -9.56452e-01 5.11226e-01 1.24490e+00 2.25045e+00 +H 1.64996e+00 -2.65064e+00 6.09734e-01 2.61697e-01 -2.24080e-01 -8.32039e-02 +H 9.41900e-01 9.36565e-01 -5.47125e-02 -1.12103e+00 4.77695e-01 4.12308e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.71031e+00 2.82539e-01 -8.81035e-02 2.61078e+00 -8.54528e-01 -6.24904e-01 +O 1.79903e+00 -2.11389e+00 -1.74023e-02 -2.45142e+00 -4.64903e+00 1.16826e+00 +H 2.53961e+00 5.52534e-01 2.99341e-01 8.54531e-01 2.98200e-01 2.44299e-01 +H 1.64780e+00 -7.55465e-01 -5.21769e-02 -9.97339e-01 -1.06794e+00 3.07221e-01 +H 1.33665e+00 -2.63463e+00 -7.34276e-01 9.40539e-01 1.41009e+00 -2.00691e-01 +H 1.45065e+00 -2.87156e+00 6.77441e-01 1.61150e+00 3.27235e+00 -1.19362e+00 +H 1.10397e+00 9.65292e-01 1.21120e-02 -2.56854e+00 1.59074e+00 2.99361e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.79748e+00 2.65779e-01 -1.56391e-01 -2.57016e+00 4.08264e+00 -7.82580e-01 +O 1.67931e+00 -2.08360e+00 3.55055e-02 3.80993e-01 -3.82975e+00 6.80168e-01 +H 2.60610e+00 1.07831e-01 2.91882e-01 1.55947e+00 1.69104e-01 1.08363e+00 +H 1.35434e+00 -6.13993e-01 -2.72229e-01 -3.92574e-01 -7.78529e-01 3.58787e-01 +H 1.97666e+00 -2.79825e+00 -6.27919e-01 -7.21138e-01 1.72929e+00 1.26868e+00 +H 1.53913e+00 -2.65055e+00 8.86568e-01 1.65230e-01 1.64560e+00 -2.09902e+00 +H 1.28782e+00 1.16904e+00 5.66654e-02 1.57820e+00 -3.01834e+00 -5.09707e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.94290e+00 2.63857e-01 -1.68313e-01 -1.58356e+00 2.01010e+00 -1.94480e+00 +O 1.57217e+00 -2.14030e+00 3.67029e-02 -1.45923e+00 -4.21066e-01 2.12340e+00 +H 2.70604e+00 4.15161e-01 3.37154e-01 2.22177e+00 -2.47096e-01 1.63622e+00 +H 1.39202e+00 -5.06108e-01 4.61564e-02 1.04381e-02 -2.14758e+00 3.23486e-01 +H 1.99273e+00 -2.61570e+00 -6.88777e-01 -3.43136e-01 -5.25359e-01 3.28096e-01 +H 1.09002e+00 -2.73531e+00 7.21646e-01 1.48307e+00 1.00620e+00 -2.24457e+00 +H 1.44262e+00 1.09171e+00 -1.69334e-01 -3.29280e-01 3.24746e-01 -2.21858e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.97571e+00 3.07671e-01 -2.60503e-01 -4.65027e-01 -2.19874e-01 -5.56213e-01 +O 1.50937e+00 -2.09287e+00 6.72626e-02 1.04012e+00 5.42402e-01 -6.98123e-01 +H 2.70715e+00 4.26197e-01 3.37722e-01 7.73460e-01 2.97085e-01 5.95364e-01 +H 1.61760e+00 -6.94937e-01 -1.66247e-01 -6.80553e-02 1.81643e-01 -1.49721e-01 +H 1.81914e+00 -2.90170e+00 -3.37200e-01 1.07566e+00 2.54348e-02 -1.03906e+00 +H 8.27165e-01 -2.48927e+00 5.49883e-01 -2.25815e+00 -1.63654e-01 1.79073e+00 +H 1.42594e+00 1.11635e+00 -3.06983e-01 -9.79016e-02 -6.63091e-01 5.70405e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.04956e+00 2.59549e-01 -2.36385e-01 2.88842e+00 1.12106e-01 -2.60027e-01 +O 1.47178e+00 -2.14514e+00 9.07467e-02 1.87469e+00 3.94226e-01 -2.37562e+00 +H 2.72667e+00 7.20808e-01 3.03557e-01 7.92603e-01 -1.14895e+00 -1.07547e-01 +H 1.78556e+00 -7.02761e-01 -2.06236e-02 1.52188e-01 -1.56708e+00 1.55617e-01 +H 1.46390e+00 -2.76877e+00 -6.98228e-01 -3.24656e-01 1.03592e+00 1.64352e+00 +H 7.60468e-01 -2.27794e+00 6.74862e-01 -1.62412e+00 -9.63683e-01 9.29285e-01 +H 1.37685e+00 8.47459e-01 -6.19434e-02 -3.75902e+00 2.13747e+00 1.46928e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.00799e+00 2.16297e-01 -2.04088e-01 -3.29988e-01 2.70417e+00 -5.93788e-01 +O 1.45511e+00 -2.05024e+00 1.61590e-01 -2.34943e+00 -6.42982e-01 1.41637e+00 +H 2.65192e+00 6.83156e-01 3.49087e-01 2.07684e-01 -1.77993e-01 1.78008e-01 +H 1.75034e+00 -7.44050e-01 6.42724e-02 -4.96755e-01 -1.40367e+00 2.53072e-01 +H 1.82874e+00 -2.59729e+00 -5.35824e-01 -3.47629e-01 -4.49914e-01 -3.31342e-02 +H 5.46542e-01 -2.40978e+00 5.13446e-01 2.68601e+00 7.09917e-01 -1.25701e+00 +H 1.24146e+00 8.33747e-01 -3.36988e-01 6.30078e-01 -7.39572e-01 3.65245e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.11213e+00 1.98870e-01 -2.55845e-01 1.55850e+00 1.86036e-01 7.46091e-01 +O 1.36467e+00 -1.99391e+00 1.10309e-01 -5.90379e-01 9.23361e-01 3.64247e+00 +H 2.98617e+00 4.59930e-01 1.71488e-01 -1.73586e+00 1.67849e-01 -1.10262e+00 +H 1.78480e+00 -9.56985e-01 -5.51057e-02 -6.78141e-01 8.63850e-01 2.85359e-02 +H 1.36700e+00 -2.54879e+00 -5.94294e-01 2.42689e-01 -2.71332e+00 -3.72381e+00 +H 7.05705e-01 -2.35271e+00 7.44011e-01 5.15475e-01 8.77176e-01 -1.04595e-01 +H 1.63312e+00 8.74369e-01 -7.78140e-01 6.87730e-01 -3.04966e-01 5.14015e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.07473e+00 1.59404e-01 -2.56885e-01 3.34250e+00 4.36752e+00 1.39572e+00 +O 1.43794e+00 -1.99385e+00 1.96488e-01 -9.67473e-01 -2.82208e+00 -2.43942e-01 +H 2.84038e+00 3.78237e-01 4.54372e-01 -2.51169e+00 -5.69768e-01 -2.35872e+00 +H 1.66404e+00 -7.66092e-01 -7.95356e-02 -9.72751e-01 -1.20055e+00 8.68381e-02 +H 1.44773e+00 -2.74166e+00 -4.89873e-01 -2.41087e-02 1.58601e+00 1.36277e+00 +H 8.06235e-01 -2.26848e+00 9.08302e-01 6.83674e-01 2.84851e-01 -8.51091e-01 +H 1.63136e+00 1.01258e+00 -5.58162e-01 4.49866e-01 -1.64603e+00 6.08334e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.11809e+00 1.33326e-01 -3.38585e-01 -2.56723e+00 8.22569e-01 -6.94561e-01 +O 1.39725e+00 -1.94784e+00 8.07935e-02 1.45025e-01 -2.57895e+00 -9.76655e-01 +H 2.94519e+00 3.18972e-01 -4.90339e-02 4.19610e+00 1.71635e+00 1.05994e+00 +H 1.86972e+00 -8.21502e-01 -3.02377e-01 -9.31559e-01 -2.04453e+00 2.37303e-01 +H 1.35009e+00 -2.80556e+00 -3.85292e-01 2.91562e-01 6.03329e-01 1.01507e-02 +H 7.75430e-01 -2.03805e+00 7.78169e-01 -9.32288e-01 1.81848e-01 1.23415e+00 +H 1.61078e+00 7.00301e-01 -8.90233e-01 -2.01667e-01 1.29937e+00 -8.70481e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.03259e+00 2.07005e-01 -1.94634e-01 4.42690e-01 -8.59115e-03 3.51407e-02 +O 1.43593e+00 -1.95905e+00 1.58341e-01 -7.97599e-01 -4.12041e+00 7.77079e-01 +H 2.99353e+00 2.85906e-01 -1.57428e-01 7.88968e-02 4.74144e-01 -5.22452e-02 +H 1.72804e+00 -1.07889e+00 -3.17422e-01 4.15646e-02 7.23774e-01 -2.05659e-01 +H 1.51364e+00 -2.97952e+00 -6.84801e-02 -2.46810e-01 3.17032e+00 4.06833e-01 +H 8.40306e-01 -1.76039e+00 9.19267e-01 4.85109e-01 -4.56917e-01 -6.42951e-01 +H 1.64728e+00 1.01366e+00 -5.42920e-01 -3.78471e-03 2.17837e-01 -3.17958e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.06265e+00 2.05512e-01 -3.28592e-01 3.13004e+00 -1.17398e+00 5.38703e+00 +O 1.44853e+00 -2.05501e+00 1.69067e-01 1.59406e+00 2.60591e+00 2.22476e+00 +H 3.01240e+00 4.87066e-01 -1.51345e-01 -1.50396e+00 -2.41900e-01 -6.32308e-01 +H 1.90355e+00 -9.09142e-01 -1.92623e-01 -3.71450e-01 3.74919e-02 1.46302e+00 +H 1.37636e+00 -2.49334e+00 -6.34871e-01 -1.43273e+00 -2.27759e+00 -1.74816e+00 +H 7.48601e-01 -1.99711e+00 8.49394e-01 -4.16778e-02 -7.18412e-01 -1.10666e+00 +H 1.78486e+00 3.26336e-01 -1.15861e+00 -1.37417e+00 1.76837e+00 -5.58761e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.01516e+00 2.86213e-01 -3.09970e-01 -1.11944e+00 -3.45638e+00 3.78864e+00 +O 1.41329e+00 -2.04602e+00 2.31373e-01 3.84733e+00 1.49860e+00 -4.89267e+00 +H 2.87703e+00 4.39056e-01 1.31585e-02 1.78208e+00 5.03362e-02 1.04530e+00 +H 1.59531e+00 -8.35204e-01 -1.24490e-01 2.61998e-01 -2.24400e-01 3.13354e-01 +H 1.46274e+00 -2.64097e+00 -5.84935e-01 -4.71920e-01 7.41781e-01 1.84857e+00 +H 7.58727e-01 -2.25272e+00 8.14184e-01 -3.26429e+00 -1.21068e+00 2.45817e+00 +H 1.94418e+00 7.80946e-01 -1.04455e+00 -1.03582e+00 2.60101e+00 -4.56143e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.04956e+00 3.24091e-01 -3.46689e-01 2.09828e+00 -1.20325e+00 1.85070e+00 +O 1.42073e+00 -2.06207e+00 2.86556e-01 3.83304e-01 -3.83618e+00 -1.67308e+00 +H 2.87441e+00 5.27662e-01 3.06672e-01 -2.40875e+00 -3.23465e-01 -2.44652e+00 +H 1.87476e+00 -7.46749e-01 -2.80529e-01 -4.93471e-01 8.67646e-01 4.74641e-01 +H 1.61398e+00 -3.02140e+00 -1.81042e-01 -4.36412e-01 3.65160e+00 1.55705e+00 +H 6.00895e-01 -2.28259e+00 7.78893e-01 4.56123e-01 6.43018e-01 -2.50805e-01 +H 2.18575e+00 5.85011e-01 -1.28123e+00 4.00973e-01 2.00708e-01 4.87959e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.95814e+00 3.51025e-01 -3.96161e-01 -4.20762e+00 -4.07438e+00 -1.81858e+00 +O 1.48829e+00 -2.11755e+00 2.69505e-01 -2.70533e+00 4.86865e+00 2.66728e+00 +H 2.69436e+00 8.33522e-01 -1.86497e-01 3.36940e+00 1.82618e+00 1.09584e+00 +H 1.69012e+00 -9.87014e-01 -1.20188e-01 5.92812e-01 -3.56463e-01 5.56675e-01 +H 1.63838e+00 -2.93946e+00 -6.30149e-02 1.54877e+00 -3.63583e+00 -2.44881e+00 +H 6.26975e-01 -2.25080e+00 7.70033e-01 1.24209e+00 8.07424e-01 -5.58194e-01 +H 1.85429e+00 3.43468e-01 -1.37068e+00 1.59831e-01 5.64376e-01 5.05749e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.05766e+00 2.78545e-01 -3.85922e-01 2.66687e+00 -7.73683e-02 4.90954e+00 +O 1.38291e+00 -2.04537e+00 3.25041e-01 -2.41486e+00 1.85634e+00 1.87934e+00 +H 2.96121e+00 5.48023e-01 1.86563e-01 -3.36527e+00 -8.63359e-01 -2.40741e+00 +H 1.64768e+00 -7.00211e-01 5.19256e-02 6.68956e-01 3.14334e-01 -1.70486e+00 +H 1.64441e+00 -2.84460e+00 -3.49085e-02 2.12525e+00 -2.28651e+00 -1.89297e+00 +H 5.29875e-01 -2.39405e+00 6.72699e-01 2.47790e-01 1.30361e+00 2.21296e-01 +H 2.16501e+00 4.82031e-01 -1.30861e+00 7.13475e-02 -2.46961e-01 -1.00503e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.07947e+00 2.21369e-01 -4.97747e-01 -2.13411e+00 -2.60796e-01 -3.78033e+00 +O 1.39773e+00 -2.01043e+00 3.41007e-01 2.95338e+00 -1.62484e+00 -3.53557e-01 +H 2.85289e+00 4.65413e-01 -3.65207e-04 1.06347e+00 5.50577e-01 -1.49267e-01 +H 1.70071e+00 -7.29111e-01 -2.00699e-01 1.98671e-01 -8.64388e-02 -3.52322e-02 +H 2.08302e+00 -2.78818e+00 2.83961e-01 -1.88079e+00 2.20278e+00 1.33300e-01 +H 5.57241e-01 -2.42965e+00 4.54936e-01 -1.03817e+00 -2.88303e-01 1.03776e-01 +H 2.01216e+00 4.05638e-01 -1.57138e+00 8.37465e-01 -4.93022e-01 4.08130e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.05798e+00 1.55254e-01 -4.36045e-01 1.64988e+00 1.65227e+00 -1.33634e+00 +O 1.36631e+00 -1.85984e+00 3.51499e-01 1.09487e+00 -2.22470e+00 2.08986e+00 +H 2.81505e+00 5.39328e-01 7.71294e-02 -7.34670e-01 -1.02030e-01 -8.33526e-01 +H 1.82097e+00 -8.95856e-01 -7.40984e-02 -7.75477e-01 2.33288e-01 -4.20194e-01 +H 1.96087e+00 -2.25785e+00 1.08469e+00 -2.05640e+00 3.08857e-01 -1.65355e+00 +H 4.83492e-01 -2.26324e+00 1.93033e-01 9.14704e-01 1.89295e-01 4.66580e-01 +H 2.23303e+00 2.45905e-01 -1.42342e+00 -9.28869e-02 -5.70249e-02 1.68729e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.25543e+00 3.42734e-02 -5.66438e-01 -1.58240e-01 -2.60075e-01 3.51086e+00 +O 1.32459e+00 -1.86404e+00 4.46467e-01 -1.47441e+00 -5.93969e-01 -6.47224e-01 +H 2.60246e+00 8.55476e-01 -1.93184e-01 -4.27624e-02 4.55929e-02 -1.09847e+00 +H 1.68266e+00 -9.29338e-01 1.65345e-01 9.83613e-01 8.72977e-01 -5.44961e-01 +H 1.71085e+00 -2.29801e+00 1.19689e+00 3.22563e-01 -4.18243e-01 9.72098e-01 +H 3.51877e-01 -1.85916e+00 4.56891e-01 9.05585e-02 -3.22141e-01 3.23765e-01 +H 2.16304e+00 -1.26820e-01 -1.46916e+00 2.78712e-01 6.75849e-01 -2.51589e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.25287e+00 1.76303e-02 -6.05008e-01 3.44468e-01 -1.51104e-01 2.52866e+00 +O 1.28665e+00 -1.86319e+00 4.63235e-01 -1.53160e+00 3.20863e-01 -9.84855e-01 +H 2.02889e+00 8.42745e-01 -1.70819e-01 5.62030e-02 7.34293e-01 5.97170e-02 +H 1.68186e+00 -8.07082e-01 -1.10400e-01 6.31307e-01 -7.69691e-01 4.39128e-01 +H 1.52374e+00 -2.04092e+00 1.41319e+00 -1.21242e+00 5.38273e-02 -1.18944e+00 +H 3.26249e-01 -1.95328e+00 1.08792e-01 2.04564e+00 -4.99064e-01 2.03865e+00 +H 2.11824e+00 9.33202e-02 -1.51267e+00 -3.33506e-01 3.10861e-01 -2.89175e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.35727e+00 6.31320e-02 -6.14054e-01 -1.54343e+00 -5.53297e+00 3.94167e+00 +O 1.14153e+00 -1.84448e+00 5.55827e-01 -3.15358e-01 7.61606e-01 -3.19673e+00 +H 1.93630e+00 7.74390e-01 -2.15615e-01 -1.02284e+00 2.92818e+00 2.89728e-01 +H 1.66929e+00 -9.45484e-01 -3.20684e-01 6.52015e-01 9.63570e-01 7.91413e-01 +H 1.59652e+00 -1.82473e+00 1.35307e+00 1.39513e+00 -6.08464e-02 2.46176e+00 +H 2.48268e-01 -2.15362e+00 7.19654e-01 -3.78308e-01 5.46350e-02 -2.58434e-01 +H 2.67016e+00 3.46583e-02 -1.45781e+00 1.21275e+00 8.85877e-01 -4.02942e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.38499e+00 5.90469e-02 -6.28771e-01 1.12445e+00 -1.42674e+00 -3.64697e+00 +O 1.14235e+00 -1.83603e+00 4.57997e-01 -1.28892e+00 -3.05156e+00 3.03275e+00 +H 1.99706e+00 8.37376e-01 -1.08229e+00 8.80622e-02 -2.30753e-01 6.29139e-01 +H 1.52288e+00 -1.00293e+00 1.37812e-01 6.36586e-01 2.26762e+00 -1.48870e+00 +H 1.50365e+00 -2.03059e+00 1.39854e+00 -9.63972e-01 2.28570e-01 -1.84383e+00 +H 1.47165e-01 -2.02607e+00 3.90292e-01 1.75438e+00 6.99366e-01 1.22967e-01 +H 2.83071e+00 -4.17169e-01 -1.49049e+00 -1.35053e+00 1.51346e+00 3.19469e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.33519e+00 -9.94011e-03 -4.89754e-01 3.58217e-01 -7.57145e-01 -6.30190e-01 +O 1.11964e+00 -1.76921e+00 4.69731e-01 1.38455e-01 -1.44003e+00 1.12086e+00 +H 1.77271e+00 5.95419e-01 -1.01863e+00 6.51329e-01 -3.72672e-01 -1.34600e-02 +H 1.66199e+00 -8.12799e-01 1.38961e-01 4.28345e-01 2.95856e-01 -3.90118e-01 +H 1.52507e+00 -2.36907e+00 1.14202e+00 -1.33500e-01 6.66757e-01 -6.02719e-01 +H 1.88322e-01 -1.71251e+00 6.88202e-01 -6.20689e-01 1.54703e-01 2.94154e-02 +H 2.87710e+00 -6.14760e-01 -1.08257e+00 -8.22195e-01 1.45240e+00 4.86069e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.37038e+00 -1.16679e-01 -6.45456e-01 -4.04579e+00 1.08852e-01 -2.96634e-01 +O 1.17457e+00 -1.75600e+00 4.05252e-01 -3.05772e+00 -6.58968e-01 -1.62014e-01 +H 1.82019e+00 6.34042e-01 -7.10903e-01 -3.66629e-01 2.05383e+00 -3.97978e-01 +H 1.80405e+00 -8.79533e-01 -2.65105e-01 1.11804e-01 -1.70406e+00 1.12042e+00 +H 1.46457e+00 -2.13764e+00 1.22782e+00 3.59779e-01 -2.17557e-01 6.01000e-01 +H 1.68341e-01 -1.76820e+00 4.22630e-01 1.78555e+00 -7.08170e-02 -8.67024e-02 +H 3.24261e+00 -3.49455e-02 -7.77532e-01 5.21316e+00 4.88836e-01 -7.78027e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.33144e+00 -4.34949e-02 -6.29767e-01 -7.35732e-01 2.30257e+00 -2.23570e-01 +O 1.09087e+00 -1.79233e+00 5.04650e-01 -3.97645e+00 2.32870e-01 1.43127e-01 +H 1.88017e+00 9.14380e-01 -8.09864e-01 2.27738e+00 -3.15757e+00 7.08016e-01 +H 1.55471e+00 -8.87092e-01 -7.45397e-02 1.25810e+00 -1.11561e-02 4.69737e-01 +H 1.47626e+00 -2.31375e+00 1.20996e+00 8.07706e-01 -1.61058e-03 2.61496e-01 +H 7.77990e-02 -1.74727e+00 7.49264e-01 2.72229e+00 4.77703e-02 -9.18718e-01 +H 3.33197e+00 -5.34959e-02 -4.28763e-01 -2.35328e+00 5.87134e-01 -4.40101e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.35302e+00 2.65847e-02 -6.11470e-01 -1.45885e+00 1.42237e+00 -6.29164e-01 +O 1.05496e+00 -1.76520e+00 5.87954e-01 5.80528e+00 -1.61260e+00 9.00336e-01 +H 2.16629e+00 1.00315e+00 -8.56832e-01 -1.09618e-01 -2.37152e+00 6.77687e-01 +H 1.61766e+00 -8.52717e-01 -1.55579e-01 1.54745e-01 1.74114e-01 6.52753e-01 +H 1.74094e+00 -2.59426e+00 9.78376e-01 -3.40967e+00 3.48102e+00 -1.77546e+00 +H 1.53105e-01 -2.00031e+00 5.76019e-01 -1.74870e+00 -8.08470e-01 -6.92847e-02 +H 3.28778e+00 -3.36214e-02 -4.44261e-01 7.66802e-01 -2.84902e-01 2.43190e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.39972e+00 -6.04418e-02 -7.52896e-01 -1.90286e+00 -2.27135e+00 8.98288e-01 +O 1.10658e+00 -1.87366e+00 5.22990e-01 2.23465e-01 1.30935e+00 2.66456e+00 +H 1.97604e+00 7.40691e-01 -9.23277e-01 -2.33412e+00 2.05462e+00 -3.39498e-01 +H 1.74045e+00 -9.56273e-01 -6.61012e-03 -9.92729e-02 -1.00823e+00 4.75284e-01 +H 1.45810e+00 -2.16145e+00 1.47523e+00 -4.17544e-01 7.77879e-01 -2.85237e+00 +H 1.89377e-01 -1.54612e+00 7.89996e-01 1.18544e+00 -4.22317e-01 -8.47758e-01 +H 3.25492e+00 2.37269e-01 -9.20753e-01 3.34491e+00 -4.39939e-01 1.49124e-03 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.33556e+00 -1.09492e-02 -6.98159e-01 3.25941e+00 1.61563e+00 -5.82865e-01 +O 1.14605e+00 -1.77062e+00 5.95058e-01 8.30718e-01 -1.57931e+00 1.04718e+00 +H 2.14996e+00 9.21726e-01 -8.39067e-01 -1.83363e+00 3.32505e-01 8.15245e-02 +H 1.70100e+00 -1.17043e+00 4.94306e-02 8.66027e-01 1.22796e+00 -8.67348e-01 +H 1.63430e+00 -1.99911e+00 1.43899e+00 -1.16431e+00 3.58828e-01 -7.51288e-01 +H 2.70383e-01 -1.38295e+00 6.61587e-01 -6.71473e-01 4.08762e-02 7.10344e-01 +H 3.31853e+00 2.38566e-01 -7.96984e-01 -1.28671e+00 -1.99654e+00 3.62506e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.36807e+00 -1.39789e-01 -8.63820e-01 -2.35057e+00 2.95871e+00 8.21773e-01 +O 1.08061e+00 -1.75725e+00 6.69895e-01 8.66057e-01 2.16150e+00 -7.01646e+00 +H 2.40810e+00 8.61966e-01 -9.64418e-01 -1.67440e+00 -1.08575e+00 8.81706e-01 +H 1.55697e+00 -9.42883e-01 2.96152e-02 1.70906e-01 -1.27861e+00 6.25911e-01 +H 1.57425e+00 -1.96891e+00 1.36995e+00 3.35568e+00 -1.43286e+00 4.75434e+00 +H 2.44638e-01 -1.49707e+00 9.07401e-01 -3.69858e+00 9.01689e-01 1.14448e+00 +H 3.20091e+00 -1.65643e-01 -1.23807e+00 3.33094e+00 -2.22474e+00 -1.21174e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.34477e+00 -1.82971e-01 -9.07386e-01 -4.77676e-01 1.79938e+00 4.65087e-01 +O 1.14346e+00 -1.63695e+00 7.05316e-01 -4.35415e+00 -2.16938e+00 3.18698e+00 +H 2.57188e+00 7.63627e-01 -8.44692e-01 -1.57318e+00 3.80194e-01 8.30827e-01 +H 1.58490e+00 -1.02155e+00 5.96094e-02 5.90259e-01 1.14955e+00 -8.14516e-01 +H 1.52754e+00 -1.70375e+00 1.63605e+00 -3.75696e-01 3.43833e-01 -1.65769e+00 +H 3.77322e-02 -1.74089e+00 7.96028e-01 4.30934e+00 7.36638e-01 -7.62267e-01 +H 3.17145e+00 -2.98800e-01 -1.31928e+00 1.88119e+00 -2.24020e+00 -1.24840e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.28111e+00 -2.81922e-01 -9.90666e-01 1.91573e+00 2.35238e-01 -1.97840e-01 +O 1.17100e+00 -1.52583e+00 8.68408e-01 -3.36074e-01 1.44262e-01 -8.07537e-01 +H 2.79270e+00 5.50212e-01 -7.59579e-01 -1.05902e+00 -1.17225e+00 -1.21228e-01 +H 1.69300e+00 -1.09461e+00 7.33511e-02 4.28461e-01 7.99992e-01 -4.81830e-01 +H 1.51656e+00 -1.93120e+00 1.63047e+00 1.65287e+00 -8.41450e-01 1.47905e+00 +H 2.34333e-01 -1.50445e+00 9.77126e-01 -1.48854e+00 4.30818e-01 -5.89992e-01 +H 2.93132e+00 -7.41068e-01 -1.59487e+00 -1.11341e+00 4.03462e-01 7.19442e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.26951e+00 -3.23018e-01 -9.72926e-01 1.95837e+00 -1.51513e-01 -1.13341e+00 +O 1.20412e+00 -1.47457e+00 8.97015e-01 3.03444e+00 -2.25688e+00 2.50024e+00 +H 2.64649e+00 5.95446e-01 -1.17198e+00 -5.75514e-01 -1.94554e+00 3.70203e-01 +H 1.90570e+00 -1.08438e+00 3.26549e-01 -6.58102e-02 1.42282e+00 -1.99694e+00 +H 1.52109e+00 -1.33850e+00 1.80406e+00 -9.20773e-02 -4.14363e-01 4.92514e-01 +H 3.49645e-01 -1.15237e+00 8.63565e-01 -3.26073e+00 1.53997e+00 -9.14754e-01 +H 2.82340e+00 -1.00614e+00 -1.48214e+00 -9.98594e-01 1.80560e+00 6.82110e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.29011e+00 -5.21956e-01 -1.06238e+00 -1.07581e+00 3.87581e-01 1.86683e+00 +O 1.19346e+00 -1.34998e+00 8.81376e-01 -3.57075e+00 3.36601e-01 5.31030e-01 +H 2.68662e+00 2.94908e-01 -1.30207e+00 5.40545e-01 1.09315e+00 -5.46696e-01 +H 1.68531e+00 -8.12137e-01 -2.33814e-01 1.29784e-01 6.30353e-01 1.55331e+00 +H 1.45585e+00 -9.84350e-01 1.77601e+00 -5.87200e-01 -4.93797e-01 -1.35118e+00 +H 1.20757e-01 -1.37044e+00 8.24840e-01 3.71966e+00 8.09547e-02 6.24329e-01 +H 2.32435e+00 -1.26429e+00 -1.59306e+00 8.43707e-01 -2.03498e+00 -2.67774e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.30040e+00 -6.34454e-01 -1.14845e+00 -9.60730e-01 -1.94814e+00 -3.33178e-01 +O 1.19381e+00 -1.15303e+00 9.90141e-01 -2.51297e+00 -1.92292e+00 -4.10676e+00 +H 2.76159e+00 2.12886e-01 -1.26941e+00 -1.16829e-01 -7.81251e-01 -1.17610e+00 +H 1.70212e+00 -8.40876e-01 1.63887e-01 1.07556e-01 -1.98675e-01 -1.64915e+00 +H 1.56326e+00 -8.69291e-01 1.74889e+00 1.25724e+00 1.20849e+00 4.83039e+00 +H 3.07287e-01 -1.59252e+00 8.99371e-01 1.12612e+00 7.29544e-01 6.17046e-01 +H 2.13085e+00 -1.32579e+00 -1.91241e+00 1.09949e+00 2.91301e+00 1.81777e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.29256e+00 -7.28730e-01 -1.15467e+00 -2.62633e-01 -4.77799e-01 5.60468e-01 +O 1.22520e+00 -1.17200e+00 1.09881e+00 5.47574e-01 2.49537e+00 6.64476e-02 +H 2.70751e+00 1.01887e-01 -1.40293e+00 1.06824e-01 4.14685e-01 4.41284e-01 +H 1.76961e+00 -9.98805e-01 -3.59754e-02 -3.69286e-01 5.95640e-01 2.94672e-01 +H 8.67541e-01 -3.69104e-01 1.64244e+00 1.01451e+00 -1.86948e+00 -1.56396e+00 +H 5.26891e-01 -1.81420e+00 1.06908e+00 -7.76729e-01 -7.63002e-01 2.02936e-02 +H 2.12650e+00 -1.19125e+00 -1.98540e+00 -2.60204e-01 -3.95461e-01 1.80775e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.28102e+00 -8.51709e-01 -1.18628e+00 -7.76703e-02 1.29068e+00 -4.82168e-02 +O 1.28676e+00 -9.94901e-01 1.07229e+00 -1.09445e+00 -9.15893e-01 -1.08695e+00 +H 2.71643e+00 4.25086e-02 -1.24710e+00 -4.54859e-01 -1.27206e+00 -1.99955e-01 +H 1.40966e+00 -8.77529e-01 1.94821e-02 1.14784e+00 -4.57206e-01 -8.91323e-02 +H 1.09561e+00 -1.32794e-01 1.39662e+00 3.96556e-01 2.17332e+00 9.64613e-01 +H 3.95729e-01 -1.36824e+00 1.19886e+00 -4.72717e-02 -9.90863e-01 4.07076e-02 +H 2.00126e+00 -1.08983e+00 -2.09045e+00 1.29772e-01 1.72035e-01 4.19008e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.27526e+00 -9.35088e-01 -1.21872e+00 -2.18926e+00 -2.50464e+00 5.60190e+00 +O 1.25900e+00 -8.63739e-01 1.09296e+00 -2.94314e+00 3.31476e-01 3.59294e+00 +H 2.84490e+00 -3.46779e-01 -1.54503e+00 3.47818e+00 3.64280e+00 -2.41493e+00 +H 1.66157e+00 -8.38821e-01 1.33527e-01 1.61221e-02 -1.10721e-01 -9.51444e-01 +H 7.97186e-01 -5.36375e-02 1.52774e+00 1.52723e+00 -1.11302e+00 -1.60060e+00 +H 6.50153e-01 -1.60285e+00 1.46908e+00 1.74177e+00 8.73636e-01 -1.59881e+00 +H 1.72641e+00 -1.31840e+00 -1.83475e+00 -1.63096e+00 -1.11949e+00 -2.62915e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.20808e+00 -1.05983e+00 -1.26695e+00 5.83405e-01 2.40610e-02 -6.53039e-01 +O 1.28795e+00 -8.30157e-01 1.12838e+00 -4.53768e-01 2.28797e-01 -1.39283e+00 +H 3.20965e+00 -8.40388e-01 -1.36993e+00 -2.72980e+00 -6.68863e-01 -1.28720e-02 +H 1.53515e+00 -1.02166e+00 -1.07452e-02 4.94955e-01 1.62676e-01 1.01694e+00 +H 7.22462e-01 -8.79975e-03 1.23235e+00 6.24432e-01 -1.33816e+00 9.33157e-02 +H 9.82647e-01 -1.58716e+00 1.70125e+00 1.58957e-01 9.63611e-01 -8.54203e-01 +H 1.76404e+00 -1.32434e+00 -2.14173e+00 1.32185e+00 6.27840e-01 1.80270e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.17424e+00 -1.07524e+00 -1.24443e+00 7.62089e-01 1.57958e+00 4.87370e+00 +O 1.33593e+00 -6.88998e-01 1.14191e+00 1.03574e+00 1.28365e+00 -2.14417e+00 +H 3.04787e+00 -8.30071e-01 -1.49300e+00 1.17945e+00 3.72905e-01 -3.09834e-01 +H 1.58058e+00 -8.12846e-01 9.00096e-02 6.21080e-01 -2.82954e-01 3.79054e-01 +H 4.14089e-01 -5.44336e-01 1.17816e+00 -2.45760e+00 1.53616e+00 -1.46063e-01 +H 1.31464e+00 -1.49841e+00 1.59678e+00 1.21692e+00 -2.70829e+00 1.22773e+00 +H 1.74361e+00 -1.40452e+00 -1.94994e+00 -2.35775e+00 -1.78109e+00 -3.88037e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.14733e+00 -1.20786e+00 -1.20650e+00 -2.31536e+00 4.56520e-01 3.81161e-01 +O 1.37153e+00 -6.39848e-01 1.09361e+00 -5.02728e+00 2.01706e+00 2.56635e+00 +H 3.03323e+00 -1.21548e+00 -1.51104e+00 1.51515e+00 8.23909e-02 -4.88896e-01 +H 1.52272e+00 -6.74199e-01 1.12352e-01 1.55085e+00 -1.50865e+00 -1.01005e+00 +H 3.14532e-01 -2.18553e-01 1.16330e+00 4.22735e+00 -1.87878e+00 3.53126e-01 +H 1.51237e+00 -1.42192e+00 1.72961e+00 -3.56694e-01 1.10023e+00 -1.68996e+00 +H 1.58808e+00 -8.96101e-01 -1.93553e+00 4.06018e-01 -2.68782e-01 -1.11727e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.16917e+00 -1.17669e+00 -1.25903e+00 -3.32202e-01 3.87260e-01 2.99328e-02 +O 1.33772e+00 -6.44816e-01 1.12422e+00 1.19825e+00 7.63007e-01 -4.58942e+00 +H 3.07276e+00 -1.05588e+00 -1.58133e+00 2.90114e-01 3.79336e-02 5.68906e-01 +H 1.67494e+00 -7.48258e-01 8.39830e-03 3.28164e-01 -5.35845e-01 1.32595e+00 +H 4.50450e-01 -2.87898e-01 1.11137e+00 -5.20657e-01 -2.63637e-01 1.43099e+00 +H 1.83240e+00 -1.13195e+00 1.77690e+00 -5.12425e-01 -3.29179e-01 9.68984e-01 +H 1.66618e+00 -1.02466e+00 -2.07335e+00 -4.51249e-01 -5.95540e-02 2.64754e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.06836e+00 -1.16211e+00 -1.24396e+00 4.48733e+00 -1.04235e+00 -1.91859e+00 +O 1.36790e+00 -6.81193e-01 1.12319e+00 3.82601e+00 -2.62493e+00 1.83871e+00 +H 3.10355e+00 -1.39272e+00 -1.53672e+00 -3.81608e+00 8.73441e-01 1.63293e+00 +H 1.76115e+00 -9.21217e-01 1.55736e-01 -4.43227e-01 8.21817e-02 2.28181e-01 +H 5.96994e-01 -1.84336e-01 1.16193e+00 -2.46310e+00 1.55373e+00 2.33256e-01 +H 1.72842e+00 -1.03417e+00 2.04389e+00 -1.05288e+00 9.87703e-01 -2.93263e+00 +H 1.70880e+00 -1.09591e+00 -2.15449e+00 -5.38092e-01 1.70191e-01 9.18178e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.13876e+00 -1.25988e+00 -1.19833e+00 -3.78830e+00 4.34348e-01 -6.79892e-01 +O 1.35202e+00 -6.00137e-01 1.08098e+00 6.05539e-01 4.57973e+00 -5.12320e+00 +H 3.00523e+00 -9.40464e-01 -1.29190e+00 2.42418e+00 6.82226e-01 7.49781e-02 +H 1.60820e+00 -9.77342e-01 -7.73625e-02 2.76983e-01 1.12047e+00 -5.36527e-01 +H 6.09031e-01 -1.08386e-01 1.40132e+00 -9.38086e-01 2.49401e-01 2.11216e-01 +H 1.49760e+00 -1.36053e+00 1.46922e+00 7.41019e-01 -6.03261e+00 4.31132e+00 +H 1.65830e+00 -8.48394e-01 -2.00287e+00 6.78646e-01 -1.03369e+00 1.74219e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.14217e+00 -1.21720e+00 -1.12764e+00 -5.70178e-01 1.70453e-01 2.10589e+00 +O 1.37426e+00 -6.05586e-01 1.13102e+00 2.86966e-01 3.36470e-01 -6.73411e-01 +H 3.05785e+00 -1.33383e+00 -1.21888e+00 2.29520e+00 -2.69046e-01 3.02199e-01 +H 1.69072e+00 -6.70617e-01 1.57128e-01 6.07549e-01 -3.67850e-01 -4.29840e-01 +H 5.63939e-01 -6.50464e-02 1.00750e+00 -2.59137e-01 -7.66968e-01 9.58705e-01 +H 1.29905e+00 -1.55434e+00 1.39325e+00 -8.33691e-01 7.21171e-01 2.38099e-01 +H 1.88689e+00 -1.21496e+00 -2.01091e+00 -1.52656e+00 1.75880e-01 -2.50172e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.19707e+00 -1.17839e+00 -1.23440e+00 -1.18496e+00 2.52070e-01 3.28222e-01 +O 1.33470e+00 -5.98858e-01 1.05493e+00 1.82383e+00 1.23086e+00 -1.78617e+00 +H 3.10928e+00 -1.32582e+00 -1.43255e+00 1.22722e+00 -4.86099e-02 2.56310e-01 +H 1.60453e+00 -7.62670e-01 1.40464e-02 7.52923e-02 -3.38601e-01 2.77403e-01 +H 9.31608e-01 2.12250e-01 1.32525e+00 -2.26128e-01 1.70144e+00 -2.19002e-01 +H 8.73201e-01 -1.22989e+00 1.53755e+00 -1.23757e+00 -2.88897e+00 1.08926e+00 +H 1.76191e+00 -1.32448e+00 -2.08093e+00 -4.77711e-01 9.18685e-02 5.39577e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.17751e+00 -1.18003e+00 -1.21761e+00 2.20253e+00 3.09909e-02 1.50502e+00 +O 1.38358e+00 -6.68057e-01 1.14126e+00 -8.56168e-01 7.91249e-02 6.51149e-01 +H 3.04065e+00 -1.52518e+00 -1.55207e+00 -8.08045e-01 4.34643e-01 5.43150e-01 +H 1.76099e+00 -1.05646e+00 2.49784e-01 -1.29019e-01 1.56284e+00 -1.30336e+00 +H 6.55765e-01 3.98284e-02 1.23563e+00 1.49499e+00 -1.08984e+00 -9.96359e-01 +H 1.02186e+00 -1.47647e+00 1.51443e+00 -3.66479e-01 -4.29287e-01 1.05537e+00 +H 1.55481e+00 -1.45665e+00 -1.84812e+00 -1.53786e+00 -5.88375e-01 -1.45498e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.14061e+00 -1.07262e+00 -1.27612e+00 -2.04494e+00 4.33207e-01 6.13234e-01 +O 1.36644e+00 -6.84379e-01 1.08852e+00 -3.24744e+00 -2.27331e+00 3.71426e+00 +H 2.98040e+00 -1.49782e+00 -1.23171e+00 1.06866e+00 -8.33232e-01 -6.04054e-01 +H 1.68358e+00 -9.65878e-01 1.44997e-01 -3.38722e-01 1.32214e-01 -1.19136e+00 +H 1.34736e+00 2.37802e-01 1.34654e+00 2.52638e-01 7.22162e-01 -3.32351e-01 +H 5.60181e-01 -1.18054e+00 1.68845e+00 3.27116e+00 1.57246e+00 -2.86837e+00 +H 1.53961e+00 -1.48958e+00 -1.94094e+00 1.03864e+00 2.46603e-01 6.68680e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.09728e+00 -1.08217e+00 -1.31473e+00 7.18419e-01 -6.58616e-02 2.26295e-02 +O 1.44236e+00 -7.58248e-01 1.24350e+00 1.87795e+00 2.72767e+00 -1.46480e+00 +H 3.06925e+00 -1.08314e+00 -1.50113e+00 -1.21248e+00 -7.26794e-02 5.87892e-02 +H 1.69729e+00 -7.51493e-01 2.02645e-01 -7.18040e-01 -1.48477e+00 2.99982e-01 +H 1.30539e+00 1.95449e-01 1.44640e+00 1.72188e-01 -3.86082e-01 3.17061e-01 +H 7.10380e-01 -1.22296e+00 1.61721e+00 -1.26601e+00 -1.25503e+00 -8.53309e-02 +H 1.66421e+00 -1.59506e+00 -2.03746e+00 4.27965e-01 5.36702e-01 8.51627e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 2.04821e+00 -9.80689e-01 -1.27658e+00 -2.82542e+00 -1.31512e+00 -1.37963e-02 +O 1.43696e+00 -8.62700e-01 1.18720e+00 -1.77729e+00 -2.28694e+00 -1.11773e+00 +H 2.84632e+00 -8.30228e-01 -1.74939e+00 1.48077e+00 3.43821e-01 -2.77567e-01 +H 1.67673e+00 -9.97425e-01 7.87832e-02 4.53369e-01 1.05581e+00 6.62955e-01 +H 1.26537e+00 4.70784e-03 1.56286e+00 3.28220e-01 9.00622e-01 -2.75595e-01 +H 5.64160e-01 -1.35268e+00 1.33997e+00 1.51339e+00 5.12288e-01 -6.95128e-02 +H 1.46347e+00 -1.47998e+00 -1.91866e+00 8.26975e-01 7.89524e-01 1.09117e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.96732e+00 -9.36357e-01 -1.27633e+00 3.89764e+00 2.27059e+00 2.10362e+00 +O 1.53763e+00 -9.28573e-01 1.19135e+00 -2.17675e+00 2.04756e-01 9.47202e-01 +H 2.63359e+00 -2.22447e-01 -1.61898e+00 -1.88974e+00 -2.01330e+00 8.15947e-01 +H 1.71036e+00 -1.07026e+00 1.14301e-01 -2.08846e-01 8.60348e-01 5.96991e-02 +H 1.19980e+00 -1.16915e-02 1.46455e+00 9.85786e-01 -1.18956e+00 -8.99557e-01 +H 7.75851e-01 -1.50046e+00 1.53616e+00 1.44394e+00 3.86059e-01 -6.83851e-01 +H 1.34854e+00 -1.11416e+00 -1.92349e+00 -2.05193e+00 -5.18855e-01 -2.34313e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.99713e+00 -8.83903e-01 -1.27690e+00 -1.62521e+00 -2.71398e-01 4.03910e-01 +O 1.54433e+00 -9.21840e-01 1.19522e+00 -3.15937e+00 -4.45355e+00 -1.70647e-01 +H 2.85492e+00 -5.40449e-01 -1.58030e+00 -6.58110e-01 5.40756e-06 -2.38442e-01 +H 1.57287e+00 -9.48845e-01 8.99165e-02 9.05017e-01 8.16841e-01 3.55903e-01 +H 1.47177e+00 -9.81526e-02 1.65796e+00 -2.03078e-01 1.25298e+00 2.93056e-01 +H 7.32685e-01 -1.58974e+00 1.53484e+00 3.06489e+00 2.56207e+00 -1.06311e+00 +H 1.23460e+00 -7.71062e-01 -1.90689e+00 1.67581e+00 9.29963e-02 4.19221e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.92526e+00 -9.28110e-01 -1.24099e+00 -3.36007e+00 -1.38875e+00 -1.61715e+00 +O 1.56815e+00 -8.83301e-01 1.19292e+00 1.06110e+00 -1.75760e-01 -1.68645e+00 +H 2.50986e+00 -3.49487e-01 -1.69530e+00 1.34825e+00 9.40608e-01 -2.21038e-01 +H 1.73803e+00 -1.12457e+00 1.03320e-01 -1.56169e-01 1.25512e+00 5.00996e-01 +H 1.13360e+00 -3.27586e-02 1.33360e+00 -2.23370e-01 9.41817e-02 3.52781e-02 +H 1.14969e+00 -1.58906e+00 1.66702e+00 -6.11705e-01 -7.18675e-01 7.81239e-01 +H 1.15754e+00 -1.02959e+00 -1.93902e+00 1.94189e+00 -6.68952e-03 2.20709e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.86828e+00 -9.22390e-01 -1.26675e+00 5.11654e+00 1.30298e+00 -7.21835e-01 +O 1.61326e+00 -8.63436e-01 1.16869e+00 3.58659e-01 -5.43383e-01 -1.01705e+00 +H 2.86090e+00 -5.40601e-01 -1.68094e+00 -4.46031e+00 -1.67001e+00 1.77613e+00 +H 1.72329e+00 -9.79990e-01 5.60681e-03 -3.41715e-01 9.67140e-01 1.48989e-01 +H 1.05998e+00 -1.43270e-01 1.52966e+00 6.58915e-02 -5.24366e-01 -1.78955e-01 +H 1.40869e+00 -1.73868e+00 1.53825e+00 -2.12215e-01 3.66803e-01 4.28810e-01 +H 1.20873e+00 -8.59527e-01 -1.95142e+00 -5.26910e-01 1.00793e-01 -4.36131e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.78014e+00 -9.92424e-01 -1.20645e+00 2.65869e+00 1.11245e+00 -1.55873e+00 +O 1.61640e+00 -8.58845e-01 1.16892e+00 2.32390e-01 -6.01744e-01 1.73555e+00 +H 2.55120e+00 -5.07500e-01 -1.67083e+00 -1.46598e+00 -1.12398e+00 1.19242e+00 +H 1.83013e+00 -9.84873e-01 6.07483e-04 -9.66245e-01 1.32926e-01 1.72289e-01 +H 6.93170e-01 -6.06223e-01 1.41950e+00 1.00594e+00 -3.47803e-01 -1.90817e-01 +H 2.05841e+00 -1.36763e+00 1.93241e+00 -9.45757e-01 9.65842e-01 -1.76459e+00 +H 1.04078e+00 -8.59201e-01 -1.81293e+00 -5.19104e-01 -1.37604e-01 4.13823e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.86109e+00 -8.63114e-01 -1.27431e+00 -5.65141e+00 -3.18421e-02 -2.62795e-01 +O 1.61251e+00 -8.43369e-01 1.08262e+00 -4.99706e-01 6.29180e-01 3.93816e-01 +H 2.59680e+00 -9.95649e-01 -1.66621e+00 9.04384e+00 -1.59174e+00 -3.65622e+00 +H 1.81161e+00 -6.86408e-01 -3.52866e-01 -1.02606e+00 8.63420e-01 4.35526e+00 +H 1.18592e+00 -2.89213e-01 1.77284e+00 5.08344e-01 -4.80395e-01 -6.28611e-01 +H 2.38551e+00 -1.25889e+00 1.46069e+00 2.06692e-01 -1.39928e-01 6.10891e-01 +H 1.25913e+00 -7.11420e-01 -1.96538e+00 -2.58148e+00 7.51438e-01 -8.12252e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.80405e+00 -9.94783e-01 -1.19842e+00 9.61758e-02 1.34134e+00 -5.55228e+00 +O 1.65462e+00 -9.20022e-01 1.14028e+00 4.15804e+00 -3.84090e+00 7.51644e-01 +H 2.66436e+00 -7.25738e-01 -1.70395e+00 -1.99990e+00 -6.67242e-01 1.35221e+00 +H 1.85636e+00 -9.32917e-01 -1.59288e-01 -8.14907e-01 6.03777e-01 9.19513e-01 +H 1.25740e+00 -3.09647e-01 1.67148e+00 -2.24278e+00 3.12600e+00 1.90203e+00 +H 2.38028e+00 -1.27361e+00 1.79054e+00 -1.71926e+00 5.38797e-01 -2.01216e+00 +H 9.90803e-01 -6.52253e-01 -1.81658e+00 2.52264e+00 -1.10190e+00 2.63907e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.75714e+00 -9.35361e-01 -1.24445e+00 2.89658e+00 3.12681e-01 -1.56634e+00 +O 1.66919e+00 -9.75777e-01 1.09102e+00 5.62562e-01 7.93090e-01 2.96177e+00 +H 2.68473e+00 -7.19340e-01 -1.63151e+00 -2.04058e+00 -5.09355e-01 9.14826e-01 +H 1.69976e+00 -7.63648e-01 -1.60454e-01 -8.89619e-02 -2.79177e-01 2.64961e-01 +H 1.62061e+00 -2.68105e-01 1.81472e+00 -1.12042e-01 -1.06087e+00 -1.67039e+00 +H 2.23041e+00 -1.66820e+00 1.52329e+00 -5.87304e-01 4.64782e-01 -8.49939e-01 +H 1.11686e+00 -5.91391e-01 -1.87125e+00 -6.30201e-01 2.78880e-01 -5.48787e-02 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.79838e+00 -9.07535e-01 -1.31091e+00 7.82256e-01 -1.50018e+00 2.99621e+00 +O 1.66991e+00 -1.03820e+00 1.16867e+00 -9.14442e-02 -3.13788e+00 -1.93388e+00 +H 2.54061e+00 -3.72824e-01 -1.51403e+00 1.13014e+00 9.54602e-01 -9.02357e-01 +H 1.73462e+00 -9.53252e-01 5.98021e-02 2.66717e-01 -1.24763e+00 -5.13024e-01 +H 1.56814e+00 -1.88408e-01 1.42709e+00 -6.64071e-01 4.53902e+00 2.11196e+00 +H 2.12383e+00 -1.55846e+00 1.84815e+00 3.05177e-01 -3.38127e-01 -4.93763e-01 +H 1.05453e+00 -6.55951e-01 -1.80294e+00 -1.72876e+00 7.30250e-01 -1.26507e+00 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.87378e+00 -7.97388e-01 -1.23399e+00 -6.10571e-01 4.01022e-01 -1.52021e+00 +O 1.61271e+00 -1.02995e+00 1.17716e+00 7.67629e-01 1.94547e+00 5.01733e-01 +H 2.46814e+00 -2.74527e-01 -1.83236e+00 -5.83779e-01 -6.63021e-01 9.02558e-01 +H 1.49475e+00 -1.14280e+00 1.86420e-01 4.90428e-01 -3.00124e-01 -4.71599e-01 +H 2.27452e+00 -2.34751e-01 1.21544e+00 -1.29695e+00 -2.28428e+00 8.58931e-01 +H 1.64716e+00 -1.80563e+00 1.78771e+00 5.08022e-01 8.01835e-01 -4.50834e-01 +H 1.04242e+00 -8.97626e-01 -1.74880e+00 7.25307e-01 9.90994e-02 1.79389e-01 +7 +Lattice="13.38377 0.0 0.0 8.1952e-16 13.3838 0.0 8.1952e-16 8.1952e-16 13.3838" Properties=species:S:1:pos:R:3:forces:R:3 +O 1.90370e+00 -8.35768e-01 -1.22658e+00 1.65250e+00 6.23350e-01 -4.10603e+00 +O 1.55259e+00 -1.04504e+00 1.15330e+00 -5.66489e-01 1.64777e+00 -1.49899e+00 +H 2.51036e+00 -1.38703e-01 -1.62375e+00 -1.19364e+00 -1.07977e+00 1.82590e-01 +H 1.74758e+00 -7.06440e-01 -3.01912e-01 -6.60186e-01 -2.72483e-01 3.61165e+00 +H 1.81156e+00 -3.48115e-01 1.74304e+00 1.52907e-01 2.63601e-01 8.95265e-01 +H 1.67643e+00 -1.87866e+00 1.54673e+00 3.60550e-01 -1.57465e+00 1.01460e+00 +H 1.11663e+00 -1.09429e+00 -1.74187e+00 2.54457e-01 3.92140e-01 -9.91219e-02 diff --git a/examples/i-PI/zundel/zundel_energies.txt b/examples/i-PI/zundel/zundel_energies.txt new file mode 100644 index 000000000..df52da5d6 --- /dev/null +++ b/examples/i-PI/zundel/zundel_energies.txt @@ -0,0 +1,1002 @@ +# column 1 --> potential(0){electronvolt} : The physical system potential energy. + 1.05487752e-02 + 2.86349737e-01 + 3.66271330e-01 + 2.70739947e-01 + 2.46091450e-01 + 8.27837872e-01 + 4.22002694e-01 + 5.92079881e-01 + 2.68549054e-01 + 4.47657584e-01 + 8.68844418e-01 + 3.31437300e-01 + 3.11380672e-01 + 5.83929332e-01 + 4.39384050e-01 + 5.66902653e-01 + 1.37616281e-01 + 3.96842322e-01 + 3.54494403e-01 + 6.09408626e-01 + 6.70588682e-01 + 1.09516986e+00 + 6.38390870e-01 + 8.20590361e-01 + 4.71566171e-01 + 1.54277130e-01 + 3.34464294e-01 + 5.79354990e-01 + 3.87840453e-01 + 4.40392619e-01 + 3.78404240e-01 + 4.72914256e-01 + 5.58698802e-01 + 3.63453311e-01 + 4.17482710e-01 + 3.43032291e-01 + 7.15430487e-01 + 3.75279774e-01 + 1.06742819e+00 + 8.29636456e-01 + 7.27261978e-01 + 7.91017272e-01 + 5.05141553e-01 + 5.13098867e-01 + 7.43841416e-01 + 4.11226092e-01 + 6.47462729e-01 + 1.18085507e+00 + 4.43786131e-01 + 1.01497315e+00 + 5.65424220e-01 + 2.01054482e+00 + 1.00407237e+00 + 5.48299437e-01 + 3.37468844e-01 + 5.65786933e-01 + 1.16593642e+00 + 7.32528707e-01 + 8.19024459e-01 + 3.60963988e-01 + 4.19837406e-01 + 5.81870457e-01 + 2.44058523e-01 + 6.25522665e-01 + 4.95458134e-01 + 6.80645800e-01 + 5.06391932e-01 + 4.63896884e-01 + 3.17764689e-01 + 3.77660900e-01 + 3.15577551e-01 + 4.12174797e-01 + 2.81934567e-01 + 4.62555207e-01 + 3.20552088e-01 + 5.66718827e-01 + 4.10374941e-01 + 5.20104604e-01 + 4.04217068e-01 + 5.32227317e-01 + 3.77887715e-01 + 3.67530042e-01 + 1.16492663e+00 + 8.71136731e-01 + 8.04557337e-01 + 4.57913892e-01 + 5.66679297e-01 + 3.09643646e-01 + 1.04896854e+00 + 4.92255716e-01 + 5.02918729e-01 + 5.58381458e-01 + 9.25655152e-01 + 5.40196309e-01 + 2.84813088e-01 + 9.06043558e-01 + 6.26052319e-01 + 5.42409031e-01 + 5.09138259e-01 + 6.57036077e-01 + 3.19498256e-01 + 4.25241665e-01 + 7.85857381e-01 + 4.25453154e-01 + 7.98099895e-01 + 6.22565470e-01 + 5.82734896e-01 + 7.87367846e-01 + 8.67857092e-01 + 8.09087202e-01 + 7.77070470e-01 + 4.88786951e-01 + 2.97705315e-01 + 3.56040996e-01 + 1.17222740e+00 + 3.68995698e-01 + 1.49688855e+00 + 6.26196070e-01 + 5.75988609e-01 + 3.57468446e-01 + 6.29359233e-01 + 7.63657348e-01 + 9.65264564e-01 + 4.11359503e-01 + 1.00948731e+00 + 6.00783429e-01 + 1.00050295e+00 + 7.29090414e-01 + 5.67944115e-01 + 5.65946399e-01 + 6.13210198e-01 + 5.40490946e-01 + 3.65214905e-01 + 4.63942198e-01 + 5.39982017e-01 + 6.08617519e-01 + 5.75410713e-01 + 4.87391922e-01 + 3.43250304e-01 + 7.49998045e-01 + 5.46185830e-01 + 8.93185006e-01 + 4.07673688e-01 + 4.43862558e-01 + 3.72473395e-01 + 2.35423523e-01 + 2.35459751e-01 + 9.56279127e-01 + 9.46832748e-01 + 5.42654029e-01 + 5.42795511e-01 + 8.45425270e-01 + 8.93651250e-01 + 4.93620463e-01 + 7.79424774e-01 + 4.29876162e-01 + 7.20367621e-01 + 9.12444785e-01 + 6.08348199e-01 + 4.63264448e-01 + 6.31870325e-01 + 4.18997300e-01 + 8.11499237e-01 + 9.79230731e-01 + 5.19390115e-01 + 8.66133787e-01 + 3.80051294e-01 + 3.42398507e-01 + 7.17663980e-01 + 6.64767387e-01 + 5.18171386e-01 + 3.22389174e-01 + 1.05894742e+00 + 7.86174238e-01 + 4.53492927e-01 + 8.07334993e-01 + 6.63392537e-01 + 4.71564119e-01 + 8.18238712e-01 + 6.80927585e-01 + 5.72695129e-01 + 9.75459319e-01 + 8.05401629e-01 + 2.98253707e-01 + 7.11066754e-01 + 5.10222082e-01 + 8.76821645e-01 + 5.35325185e-01 + 6.96228141e-01 + 8.54832028e-01 + 9.26529737e-01 + 5.49169004e-01 + 1.19379042e+00 + 8.73684822e-01 + 1.12536304e+00 + 7.13639673e-01 + 6.63793533e-01 + 4.84986217e-01 + 1.01912654e+00 + 8.18354547e-01 + 5.02677111e-01 + 3.22705547e-01 + 5.72865992e-01 + 5.48803805e-01 + 5.24543834e-01 + 1.14755080e+00 + 8.36906769e-01 + 5.19891672e-01 + 5.74135448e-01 + 3.67761935e-01 + 1.35024512e+00 + 2.32326884e-01 + 4.97089472e-01 + 8.64467168e-01 + 3.54689025e-01 + 1.95128229e-01 + 7.99330337e-01 + 1.01676815e+00 + 8.69214535e-01 + 9.77499976e-01 + 2.72164621e-01 + 1.33140640e+00 + 8.98148093e-01 + 1.02009921e+00 + 1.07130183e+00 + 9.00568762e-01 + 7.40730668e-01 + 4.12391694e-01 + 3.11189980e-01 + 1.23575256e-01 + 1.19678953e+00 + 6.02231709e-01 + 5.96443474e-01 + 5.99119480e-01 + 5.64169375e-01 + 5.11143743e-01 + 5.94345026e-01 + 3.39569566e-01 + 2.58974831e-01 + 3.33291812e-01 + 3.84645292e-01 + 6.11924508e-01 + 9.68506463e-01 + 7.80524639e-01 + 5.31594095e-01 + 4.92456902e-01 + 7.86393946e-01 + 6.96034909e-01 + 3.18373560e-01 + 4.75282298e-01 + 7.72386293e-01 + 6.71201158e-01 + 6.88986244e-01 + 1.32244626e+00 + 1.34233026e+00 + 5.53307839e-01 + 9.27937376e-01 + 6.60138180e-01 + 6.92031356e-01 + 4.69270576e-01 + 5.41410961e-01 + 4.76409131e-01 + 3.14278451e-01 + 7.66828438e-01 + 1.10972730e+00 + 4.02809266e-01 + 6.35844829e-01 + 8.64954929e-01 + 8.10825861e-01 + 6.02976904e-01 + 7.48668265e-01 + 1.00505940e+00 + 4.76119072e-01 + 1.36265352e+00 + 4.88351612e-01 + 7.77451402e-01 + 4.21119645e-01 + 8.25172439e-01 + 5.58013451e-01 + 4.96808329e-01 + 5.60286142e-01 + 6.85287550e-01 + 4.75408476e-01 + 8.97989718e-01 + 5.71751547e-01 + 8.61646994e-01 + 6.76694255e-01 + 8.34420405e-01 + 6.15956870e-01 + 1.05239763e+00 + 5.44392583e-01 + 6.73858798e-01 + 4.43321479e-01 + 4.57468239e-01 + 9.32433436e-01 + 6.09035574e-01 + 1.02576301e+00 + 1.23243976e+00 + 6.93698855e-01 + 5.87025377e-01 + 5.25045901e-01 + 3.79027706e-01 + 1.93764964e-01 + 1.10881749e+00 + 1.46583288e+00 + 5.38917584e-01 + 5.92851536e-01 + 6.46734636e-01 + 6.44217365e-01 + 5.62435776e-01 + 1.16451918e+00 + 4.16957926e-01 + 4.26849257e-01 + 9.23673437e-01 + 4.16276144e-01 + 1.46128807e+00 + 9.99713317e-01 + 5.93276211e-01 + 4.03784513e-01 + 9.40476220e-01 + 6.63498219e-01 + 8.55218025e-01 + 6.93311074e-01 + 4.70083375e-01 + 1.04655565e+00 + 6.72731719e-01 + 8.63531834e-01 + 6.25222524e-01 + 4.80282308e-01 + 7.32661959e-01 + 5.24987366e-01 + 1.89959117e-01 + 6.47498550e-01 + 6.88939970e-01 + 3.53805125e-01 + 8.65649321e-01 + 4.58150675e-01 + 4.14207461e-01 + 1.04774546e+00 + 4.87189837e-01 + 7.15932064e-01 + 9.89608191e-01 + 9.19297695e-01 + 6.03105222e-01 + 7.17986890e-01 + 5.98342593e-01 + 6.36922381e-01 + 3.31726013e-01 + 5.79606145e-01 + 3.56681519e-01 + 8.19770422e-01 + 3.21001599e-01 + 7.39705396e-01 + 9.86972923e-01 + 4.30022436e-01 + 4.73336629e-01 + 3.89173067e-01 + 5.85777778e-01 + 8.51896616e-01 + 3.12714135e-01 + 8.13675034e-01 + 1.13715931e+00 + 9.07276517e-01 + 6.01843405e-01 + 7.67269667e-01 + 3.60520106e-01 + 7.31026689e-01 + 1.00855455e+00 + 7.95580284e-01 + 4.40886761e-01 + 1.36005152e+00 + 7.56596339e-01 + 5.11397015e-01 + 5.45174440e-01 + 6.34071355e-01 + 1.16075933e+00 + 6.00268993e-01 + 7.59249957e-01 + 3.83663315e-01 + 8.09156502e-01 + 4.36131174e-01 + 5.04889536e-01 + 7.14095496e-01 + 3.84769897e-01 + 9.93788708e-01 + 3.37999519e-01 + 6.26181633e-01 + 4.35614432e-01 + 5.64536846e-01 + 7.43144807e-01 + 1.21784879e+00 + 8.38931801e-01 + 5.86116125e-01 + 3.40813332e-01 + 6.62568663e-01 + 3.58538499e-01 + 6.05917157e-01 + 7.62006153e-01 + 4.43427907e-01 + 3.65897964e-01 + 5.87034430e-01 + 9.73221932e-01 + 1.06216883e+00 + 9.96373310e-01 + 3.51148745e-01 + 5.59945028e-01 + 4.73049151e-01 + 6.37813703e-01 + 6.04485528e-01 + 7.01106514e-01 + 9.06794187e-01 + 6.66382235e-01 + 5.95669787e-01 + 7.56681223e-01 + 6.13210875e-01 + 5.45435396e-01 + 8.22463657e-01 + 7.16187044e-01 + 8.84472103e-01 + 8.33967780e-01 + 8.92277715e-01 + 8.43951043e-01 + 1.03415619e+00 + 4.51809553e-01 + 2.81991276e-01 + 2.87250046e-01 + 9.16574593e-01 + 9.93953502e-01 + 5.79656684e-01 + 7.66479506e-01 + 6.89728217e-01 + 9.75686850e-01 + 6.93208154e-01 + 5.00985488e-01 + 9.27521707e-01 + 1.14020850e+00 + 6.22362208e-01 + 6.07609416e-01 + 5.79400411e-01 + 5.86469728e-01 + 7.17674580e-01 + 5.67635431e-01 + 2.98399247e-01 + 2.13283319e-01 + 3.69191993e-01 + 4.36587844e-01 + 6.76139424e-01 + 3.39809103e-01 + 3.66957923e-01 + 8.01514124e-01 + 5.70578724e-01 + 5.91230713e-01 + 6.51199239e-01 + 4.00848604e-01 + 6.62944250e-01 + 4.07513679e-01 + 7.88716925e-01 + 5.12591635e-01 + 7.90724815e-01 + 6.57827663e-01 + 5.13529973e-01 + 5.79005893e-01 + 7.29712388e-01 + 6.45448998e-01 + 5.81482440e-01 + 8.45963046e-01 + 9.02524279e-01 + 7.11544497e-01 + 6.28611454e-01 + 4.32772715e-01 + 2.46229248e-01 + 7.68499502e-01 + 6.46044304e-01 + 2.45273601e-01 + 6.76790078e-01 + 8.65048754e-01 + 5.17098828e-01 + 7.90429572e-01 + 8.38988536e-01 + 1.19976744e+00 + 1.14554374e+00 + 8.89086152e-01 + 1.05519484e+00 + 8.14338322e-01 + 7.11725938e-01 + 7.62978211e-01 + 4.02844224e-01 + 4.84172669e-01 + 4.02488924e-01 + 5.55893865e-01 + 1.57517628e+00 + 4.22761241e-01 + 5.80808562e-01 + 6.99986279e-01 + 6.33853332e-01 + 7.25577990e-01 + 6.38408597e-01 + 1.06305419e+00 + 1.04064379e+00 + 5.88821405e-01 + 6.87287355e-01 + 1.49994214e+00 + 4.89561699e-01 + 1.17204330e+00 + 9.09518592e-01 + 9.09982566e-01 + 9.92120231e-01 + 5.66231034e-01 + 4.71261602e-01 + 8.39812045e-01 + 7.06748663e-01 + 1.20669644e+00 + 5.75280846e-01 + 1.12965201e+00 + 7.16641257e-01 + 6.29309714e-01 + 6.94383767e-01 + 6.31505113e-01 + 2.77415240e-01 + 7.51469830e-01 + 3.88005503e-01 + 9.26559538e-01 + 2.17793199e-01 + 3.02039101e-01 + 1.32700551e+00 + 5.14730148e-01 + 1.22059900e+00 + 7.02984630e-01 + 5.20141867e-01 + 2.47473244e-01 + 8.81224774e-01 + 8.64595283e-01 + 5.68184357e-01 + 4.79719509e-01 + 8.25700226e-01 + 3.43994971e-01 + 5.02945778e-01 + 5.74117206e-01 + 4.03168554e-01 + 3.29840841e-01 + 7.45269816e-01 + 8.69518844e-01 + 5.79705557e-01 + 9.60955078e-01 + 6.90451898e-01 + 6.47466237e-01 + 3.15546919e-01 + 7.08488302e-01 + 5.86696410e-01 + 3.41550350e-01 + 1.09993072e+00 + 4.09207412e-01 + 9.34420383e-01 + 7.60208851e-01 + 8.25709690e-01 + 5.86064834e-01 + 4.40143709e-01 + 5.86853683e-01 + 4.93067757e-01 + 5.02955685e-01 + 7.33386072e-01 + 3.46754789e-01 + 3.48059545e-01 + 4.45598276e-01 + 9.03031148e-01 + 4.73821184e-01 + 6.87866338e-01 + 4.08822737e-01 + 3.97293186e-01 + 3.90270599e-01 + 6.12063128e-01 + 7.64314191e-01 + 1.13036376e+00 + 5.48137754e-01 + 6.37957631e-01 + 7.84439189e-01 + 7.96211251e-01 + 7.62817060e-01 + 3.38570657e-01 + 9.04689830e-01 + 5.17436782e-01 + 4.14516122e-01 + 4.02999559e-01 + 7.88948024e-01 + 7.44509428e-01 + 5.27879243e-01 + 9.51030848e-01 + 8.20873992e-01 + 8.02399214e-01 + 8.66482022e-01 + 5.87020093e-01 + 4.43241884e-01 + 8.01674486e-01 + 5.15157959e-01 + 2.63024726e-01 + 7.17349327e-01 + 3.44353638e-01 + 6.28308926e-01 + 8.75441979e-01 + 3.10203200e-01 + 5.94908807e-01 + 4.96870367e-01 + 4.66359808e-01 + 7.90861277e-01 + 7.77434522e-01 + 7.31791774e-01 + 3.58095288e-01 + 3.80943705e-01 + 8.64216211e-01 + 6.77383842e-01 + 8.02161030e-01 + 6.38772773e-01 + 5.75006272e-01 + 7.55121555e-01 + 2.48149345e-01 + 7.97147891e-01 + 4.82205210e-01 + 4.41469119e-01 + 2.56608836e-01 + 5.28501075e-01 + 9.34616544e-01 + 1.34121134e+00 + 7.32264255e-01 + 7.05702426e-01 + 4.26076572e-01 + 6.97684188e-01 + 5.42243158e-01 + 4.81351944e-01 + 5.37734773e-01 + 9.24637715e-01 + 6.77308152e-01 + 6.12493971e-01 + 7.77512393e-01 + 7.29407183e-01 + 1.17099414e+00 + 1.07227452e+00 + 9.01956630e-01 + 4.76357784e-01 + 4.18879715e-01 + 5.53793405e-01 + 7.57874810e-01 + 9.35976226e-01 + 4.74434854e-01 + 6.49277684e-01 + 7.03276815e-01 + 6.36796193e-01 + 6.74827795e-01 + 4.41468258e-01 + 5.11669939e-01 + 3.22330835e-01 + 5.57508419e-01 + 3.56455963e-01 + 3.84968185e-01 + 5.21411478e-01 + 6.89840715e-01 + 7.96068564e-01 + 1.08969096e+00 + 5.22442942e-01 + 9.53615063e-01 + 8.72488371e-01 + 3.62287801e-01 + 5.45841045e-01 + 8.68163709e-01 + 8.58157951e-01 + 1.67681840e+00 + 1.29924955e+00 + 8.52595723e-01 + 4.19365193e-01 + 6.20706688e-01 + 5.78637903e-01 + 2.72382096e-01 + 5.09061061e-01 + 4.77546794e-01 + 8.62269195e-01 + 4.13105848e-01 + 2.29946342e-01 + 6.79588194e-01 + 9.90754256e-01 + 7.42937037e-01 + 6.40753470e-01 + 7.91402691e-01 + 6.52772727e-01 + 4.57732156e-01 + 5.93839177e-01 + 5.44291660e-01 + 3.99496233e-01 + 4.86182779e-01 + 5.85089189e-01 + 7.06665821e-01 + 9.49193695e-01 + 5.38425336e-01 + 9.06277911e-01 + 6.45854930e-01 + 4.31773432e-01 + 1.03323085e+00 + 6.63588709e-01 + 7.51125190e-01 + 5.65910461e-01 + 2.57803760e-01 + 7.11027653e-01 + 2.15222538e-01 + 1.05619110e+00 + 8.77795034e-01 + 5.94198447e-01 + 8.24873193e-01 + 5.11874294e-01 + 6.55467823e-01 + 5.42894169e-01 + 8.25788327e-01 + 1.28274336e+00 + 9.05470047e-01 + 3.06202738e-01 + 5.65028180e-01 + 5.86558055e-01 + 8.33419326e-01 + 9.06879645e-01 + 3.04631195e-01 + 5.87645929e-01 + 6.00231292e-01 + 6.27055387e-01 + 8.60194542e-01 + 5.78388757e-01 + 4.81427333e-01 + 6.19635485e-01 + 4.17571011e-01 + 5.94477839e-01 + 1.08144187e+00 + 6.36653175e-01 + 7.26559171e-01 + 4.70229610e-01 + 5.43474939e-01 + 7.47301650e-01 + 6.84308614e-01 + 8.31940326e-01 + 6.13833026e-01 + 8.69377156e-01 + 8.01992091e-01 + 6.11117611e-01 + 8.09171970e-01 + 3.25523424e-01 + 7.59685852e-01 + 4.24124529e-01 + 1.08915688e+00 + 7.99089889e-01 + 5.90885709e-01 + 5.57867080e-01 + 9.17085405e-01 + 1.36826713e+00 + 1.10440689e+00 + 9.39543978e-01 + 4.82186293e-01 + 4.43398324e-01 + 6.47845464e-01 + 4.85401714e-01 + 1.12674682e+00 + 1.27949527e+00 + 6.60496835e-01 + 1.04986435e+00 + 5.13375773e-01 + 5.69964612e-01 + 7.25716903e-01 + 3.28947157e-01 + 1.26717413e+00 + 2.45747438e-01 + 5.44977114e-01 + 5.61848620e-01 + 3.48615170e-01 + 3.90278557e-01 + 6.60344440e-01 + 4.52756732e-01 + 3.85872189e-01 + 5.21153125e-01 + 5.47145082e-01 + 5.84806996e-01 + 4.38373264e-01 + 1.07532308e+00 + 5.46648318e-01 + 1.01763294e+00 + 9.06188387e-01 + 7.02565209e-01 + 5.22041434e-01 + 6.02442134e-01 + 1.26298438e+00 + 6.84459251e-01 + 7.65755981e-01 + 4.67499013e-01 + 6.17800938e-01 + 4.13374214e-01 + 4.69439418e-01 + 3.02887112e-01 + 6.18989366e-01 + 5.18070637e-01 + 8.37220291e-01 + 9.61648524e-01 + 5.17888288e-01 + 3.31931254e-01 + 6.56307858e-01 + 1.33373270e+00 + 6.39540349e-01 + 9.24290599e-01 + 2.78230476e-01 + 1.00956272e+00 + 9.03629051e-01 + 5.13163582e-01 + 4.80183524e-01 + 6.18131661e-01 + 5.03173763e-01 + 9.04236644e-01 + 7.16021601e-01 + 6.51978254e-01 + 3.48174678e-01 + 1.08365776e+00 + 3.04724062e-01 + 1.11277997e+00 + 8.42285213e-01 + 4.64503219e-01 + 9.13739917e-01 + 5.83195537e-01 + 3.62466647e-01 + 5.33489069e-01 + 3.53004926e-01 + 5.46745774e-01 + 1.08682660e+00 + 4.85329217e-01 + 3.70200335e-01 + 2.09559757e-01 + 8.06742311e-01 + 5.37439898e-01 + 1.01279444e+00 + 1.07202961e+00 + 3.81532285e-01 + 7.16677800e-01 + 5.28649166e-01 + 5.79569631e-01 + 6.76877040e-01 + 5.41954443e-01 + 2.79830623e-01 + 6.19588654e-01 + 5.01361141e-01 + 8.44495101e-01 + 6.66696091e-01 + 6.12558687e-01 + 5.79973761e-01 + 4.95457976e-01 + 1.18663375e+00 + 1.22315419e+00 + 8.63905196e-01 + 5.75659588e-01 + 5.52840803e-01 + 1.16537091e+00 + 3.05565873e-01 + 1.04598014e+00 + 1.00271070e+00 + 1.20621642e+00 + 8.03649142e-01 + 8.83385929e-01 + 3.97199482e-01 + 7.80772077e-01 + 5.68453082e-01 + 1.09845751e+00 + 8.56197991e-01 + 6.58063845e-01 + 4.32883471e-01 + 7.83081990e-01 + 8.46550415e-01 + 5.64399173e-01 + 3.59977969e-01 + 4.67300008e-01 + 5.12025079e-01 + 3.54199822e-01 + 5.64459848e-01 + 6.01271619e-01 + 7.81244058e-01 + 8.27847335e-01 + 7.67968935e-01 + 5.50876806e-01 + 3.35625490e-01 + 5.22353287e-01 + 4.29247632e-01 + 4.92983382e-01 + 8.16506911e-01 + 7.75946514e-01 + 6.49749443e-01 + 6.30857676e-01 + 4.13977736e-01 + 3.69742419e-01 + 5.44831784e-01 + 6.03094592e-01 + 7.19787287e-01 + 7.01891246e-01 + 1.08812193e+00 + 3.87633827e-01 + 4.75215786e-01 + 9.41085092e-01 + 6.35991348e-01 + 6.61794196e-01 + 1.36372024e+00 + 1.00505691e+00 + 7.44701195e-01 + 7.39014444e-01 + 8.70878612e-01 + 3.58078198e-01 + 8.44089940e-01 + 6.61391962e-01 + 1.34102303e+00 + 6.81539023e-01 + 7.31640472e-01 + 1.14512154e+00 + 1.06989445e+00 + 5.69685810e-01 + 9.20644034e-01 + 7.33130892e-01 + 1.05198507e+00 + 1.30554302e+00 + 8.13580023e-01 + 1.32449858e+00 + 5.18177788e-01 + 5.73917304e-01 + 6.55125102e-01 + 4.15086961e-01 + 7.28974201e-01 + 1.16492487e+00 + 6.16443979e-01 + 5.28273844e-01 + 1.14384404e+00 + 7.27907567e-01 + 1.07359962e+00 + 6.97911208e-01 + 1.73043421e+00 + 1.46751343e+00 + 1.22452258e+00 + 1.06379520e+00 + 1.19609226e+00 + 8.13761521e-01 + 4.34105898e-01 + 2.69231905e-01 + 5.16167482e-01 + 4.31393650e-01 + 1.06153707e+00 + 4.84189024e-01 + 6.54897442e-01 + 6.92206025e-01 + 7.89880575e-01 + 7.79507347e-01 + 6.28414169e-01 + 3.29690169e-01 + 5.13104036e-01 + 2.62572650e-01 + 3.94166768e-01 + 4.89279662e-01 + 6.21158045e-01 + 5.39781821e-01 + 7.60992732e-01 + 5.62218327e-01 + 6.87032037e-01 + 7.72415069e-01 + 8.30997188e-01 + 5.77649690e-01 + 4.03097156e-01 + 3.62605552e-01 + 4.57380769e-01 + 8.35286002e-01 + 6.74195147e-01 + 2.29240618e-01 + 6.49063505e-01 + 6.69433688e-01 + 9.90263667e-01 + 7.53585201e-01 + 6.31685334e-01 + 1.01327234e+00 + 9.27958644e-01 + 3.48326774e-01 + 6.30587546e-01 + 6.51893311e-01 + 8.09876262e-01 + 3.43544467e-01 + 4.34551949e-01 + 7.51814993e-01 + 4.83274903e-01 + 5.70833403e-01 + 9.48305633e-01 + 5.39961299e-01 + 8.66642164e-01 + 7.71747778e-01 + 4.59785330e-01 + 3.04925514e-01 + 4.73293696e-01 + 7.00710880e-01 + 4.20384764e-01 + 3.41021945e-01 + 4.43765389e-01 + 5.85883541e-01 + 3.67841635e-01 + 6.60670315e-01 + 3.15590971e-01 + 1.16941824e+00 + 7.70304882e-01 + 2.70592623e-01 + 5.39915939e-01 + 6.23494992e-01 + 4.54161842e-01 diff --git a/reference_data/inputs/methane.xyz b/reference_data/inputs/methane.xyz index d35cf1e5b..5c4f4ae5e 100644 --- a/reference_data/inputs/methane.xyz +++ b/reference_data/inputs/methane.xyz @@ -1,5 +1,5 @@ 5 - Lattice="100 0 0 0 100 0 0 0 100" Properties=species:S:1:pos:R:3 + Lattice="100 0 0 0 100 0 0 0 100" pbc="F F F" Properties=species:S:1:pos:R:3 C 0.0 0.0 0.0 H 0.629118 0.629118 0.629118 H -0.629118 -0.629118 0.629118 diff --git a/reference_data/inputs/methane_dimer_sample.xyz b/reference_data/inputs/methane_dimer_sample.xyz new file mode 100644 index 000000000..58a293419 --- /dev/null +++ b/reference_data/inputs/methane_dimer_sample.xyz @@ -0,0 +1,1200 @@ +10 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00961079 ediff_cc=-0.00127562 cutoff=-1.0 nneightol=1.2 comment="Sample of 100 methane dimers with quantum chemistry energies and forces, see https://www.repository.cam.ac.uk/handle/1810/279000" pbc="T T T" +C -1.95168343 0.86984925 -0.74594114 40 -0.00253481 -0.00190226 -0.00088112 +H -2.18499691 1.41520290 -1.65816840 40 -0.00011876 0.00211501 -0.00109405 +H -1.03586183 1.26510377 -0.31121949 40 0.00519011 -0.00117329 0.00055291 +H -1.81727564 -0.18466950 -0.97806305 40 0.00555129 -0.00237711 0.00243238 +H -2.76859934 0.98371079 -0.03629403 40 -0.00110991 0.00059083 0.00139919 +C 1.95168343 -0.86984925 0.74594114 65 0.00090621 -0.00192560 -0.00067159 +H 1.83563964 -1.27949583 -0.25538215 65 -0.00296888 0.00202817 -0.00306856 +H 1.43516230 0.08576393 0.80898188 65 -0.00480336 0.00192615 -0.00060406 +H 3.00902304 -0.72531570 0.95839469 65 0.00232057 -0.00002135 0.00059875 +H 1.52698229 -1.56027585 1.47177751 65 -0.00243252 0.00073943 0.00133615 +10 +Lattice="25.68104 0.0 0.0 0.0 25.68101 0.0 0.0 0.0 25.68104" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.01230964 ediff_cc=-0.00165667 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 1.31254511 1.74620596 -0.32347838 24 0.00114322 -0.00162949 0.00129523 +H 0.56489300 1.12390372 0.16407616 24 -0.00969475 -0.00343856 -0.00036615 +H 1.32651560 1.52843099 -1.38947267 24 -0.00171402 -0.00228509 -0.00178467 +H 2.29191726 1.53723958 0.10213350 24 0.00392945 0.00101650 0.00086579 +H 1.06690597 2.79517249 -0.17075323 24 0.00061615 0.00205223 0.00063868 +C -1.31254511 -1.74620596 0.32347838 77 0.00013233 0.00221540 -0.00121435 +H -1.49428983 -2.73988128 0.72787772 77 -0.00052812 -0.00083345 0.00225115 +H -1.55707998 -1.73583083 -0.73676336 77 0.00209209 0.00263967 -0.00230795 +H -0.26427074 -1.48662231 0.45648049 77 0.00799231 -0.00305659 -0.00196814 +H -1.93456558 -1.02248941 0.84626731 77 -0.00396864 0.00331940 0.00259044 +10 +Lattice="24.42866 0.0 0.0 0.0 24.42874 0.0 0.0 0.0 24.428666" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=0.01343029 ediff_cc=-0.00551333 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.66386105 0.75697337 1.56707450 40 -0.02066089 0.04755001 0.01681259 +H 0.02011700 0.87261902 0.69748727 40 0.01474692 0.04744054 0.09020330 +H 1.68778833 1.00631752 1.29608730 40 0.01178025 0.00422841 -0.00289951 +H 0.62145290 -0.27304003 1.91535399 40 -0.00816267 -0.01175527 -0.00264164 +H 0.32601268 1.42185038 2.35918303 40 0.01226543 0.00175859 0.01530183 +C -0.66386105 -0.75697337 -1.56707450 89 0.03973898 -0.02758065 -0.01347937 +H -0.94454635 0.16005710 -2.08112691 89 -0.00249070 0.01096661 -0.00834473 +H -0.26711518 -1.46965743 -2.28730485 89 -0.01305793 -0.00319428 -0.01694424 +H -1.53911551 -1.18239987 -1.08030890 89 -0.00536220 -0.00252578 0.01021596 +H 0.09533285 -0.53596656 -0.81958174 89 -0.02879718 -0.06688823 -0.08822422 +10 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00263081 ediff_cc=-0.00567134 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 1.15458858 1.30202924 -0.17693421 109 0.02304655 0.04237568 -0.03024288 +H 0.10896660 1.33525496 -0.47588892 109 0.02605708 0.00242895 0.01073738 +H 1.55419703 0.30769121 -0.36513641 109 -0.00581489 0.01360643 -0.01023472 +H 1.23599554 1.53085755 0.88364321 109 -0.00222757 0.00070431 0.01097614 +H 1.71919515 2.03430554 -0.75032904 109 0.01489079 0.01388380 0.00778925 +C -1.15458858 -1.30202924 0.17693421 189 -0.01595521 -0.05283749 -0.00442222 +H -1.16263163 -0.76057597 -0.76677489 189 0.00427881 -0.02179541 0.00850502 +H -1.49211395 -2.32394231 0.01167912 189 -0.01858169 -0.00867774 0.00665435 +H -1.82018295 -0.80994173 0.88310358 189 -0.00484540 0.00653895 0.00759689 +H -0.14381125 -1.31432764 0.57942069 189 -0.02084844 0.00377250 -0.00735918 +10 +Lattice="23.599011 0.0 0.0 0.0 23.598987 0.0 0.0 0.0 23.599016" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.01540492 ediff_cc=-0.00227126 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.04010652 0.69218189 -1.88662333 105 0.00022358 0.00295749 -0.00209861 +H -0.15897474 1.67248381 -2.31482748 105 0.00003999 0.00314707 -0.00486976 +H 0.34059273 0.00592335 -2.67575083 105 0.00073672 -0.00130692 -0.00394395 +H -0.86017215 0.31771316 -1.40364587 105 0.00242893 -0.00424343 0.00946956 +H 0.83900384 0.77260724 -1.15226915 105 -0.00389055 -0.00398892 0.00677734 +C -0.04010652 -0.69218189 1.88662333 160 -0.00216741 -0.00201619 0.00458016 +H -0.06420111 -1.63913844 1.35118526 160 0.00150115 -0.00099693 -0.00711700 +H 0.86255565 -0.14688010 1.61865651 160 -0.00010335 0.00265238 -0.00291194 +H -0.04508591 -0.88111538 2.95805170 160 0.00022926 -0.00195498 0.00473814 +H -0.91374191 -0.10157004 1.61844412 160 0.00100170 0.00575043 -0.00462397 +10 +Lattice="25.63547 0.0 0.0 0.0 25.63554 0.0 0.0 0.0 25.63547" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.01310943 ediff_cc=-0.00477036 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.16400292 1.12070890 -1.30893428 4 -0.01780625 0.03423841 -0.04052537 +H 0.08540457 0.13453531 -1.69513264 4 -0.00017316 -0.00539119 0.01217035 +H -0.36065261 1.79620538 -2.13895953 4 0.00226197 0.00855242 -0.01064157 +H 0.66876532 1.50129413 -0.72106168 4 0.00266194 -0.00136827 -0.00221570 +H -1.04952896 1.05085206 -0.68055764 4 0.00568001 -0.00273920 -0.00384749 +C 0.16400292 -1.12070890 1.30893428 105 0.00734477 -0.00442437 0.05143663 +H 0.28061867 -1.57327873 2.29159312 105 0.00130459 -0.01656476 0.00605791 +H 0.27005686 -0.04099123 1.39183939 105 -0.00205086 -0.02289719 0.00064216 +H -0.82162963 -1.35906815 0.91445567 105 -0.00290498 0.00504390 -0.00580292 +H 0.92704268 -1.50962568 0.63779768 105 0.00368203 0.00555030 -0.00727404 +10 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00332791 ediff_cc=-0.00016463 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.67158228 -2.59791132 -0.60807867 141 -0.00032374 0.00044284 -0.00056343 +H -0.15312802 -2.13688321 -1.14775050 141 -0.00085602 0.00175463 0.00039339 +H 0.34371368 -3.54528519 -0.18504057 141 -0.00004398 -0.00078810 0.00020258 +H 0.99619047 -1.93624397 0.19245060 141 -0.00035806 0.00270098 0.00109667 +H 1.49960239 -2.77323292 -1.29190011 141 0.00074693 -0.00041841 -0.00035857 +C -0.67158228 2.59791132 0.60807867 191 0.00059699 -0.00082233 -0.00060174 +H 0.11644843 2.35513365 -0.10190014 191 0.00100578 -0.00152648 -0.00119557 +H -0.53541085 3.61607580 0.96692129 191 0.00002165 0.00077894 0.00038273 +H -0.62766557 1.90820932 1.44854796 191 -0.00028939 -0.00160700 0.00075526 +H -1.63965173 2.51220184 0.11877029 191 -0.00050017 -0.00051508 -0.00011128 +10 +Lattice="24.63702 0.0 0.0 0.0 24.637 0.0 0.0 0.0 24.63703" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00971926 ediff_cc=-0.00085348 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -1.54119342 1.36413837 -1.09578118 118 0.00007378 0.00046419 -0.00034873 +H -2.08367597 0.69691914 -1.76250849 118 -0.00116603 -0.00102715 -0.00112917 +H -2.06229103 1.42688881 -0.14262377 118 0.00088436 -0.00130278 0.00200389 +H -1.48226167 2.35442259 -1.54284473 118 -0.00085141 0.00173304 -0.00143001 +H -0.53654502 0.97832295 -0.93517238 118 0.00761774 -0.00630514 0.00632482 +C 1.54119342 -1.36413837 1.09578118 134 -0.00316984 0.00213607 -0.00042066 +H 1.79421562 -0.30918203 1.17944854 134 0.00048131 0.00504947 0.00163795 +H 2.41164398 -1.96690721 1.34680788 134 0.00204967 -0.00007520 -0.00079137 +H 1.23037278 -1.58286566 0.07620233 134 -0.00344517 -0.00211207 -0.00474594 +H 0.72856596 -1.59767249 1.78066598 134 -0.00247443 0.00143958 -0.00110076 +10 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00033689 ediff_cc=-1.447e-05 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -3.99877942 -0.20419916 -0.02043282 63 0.00006744 -0.00002329 0.00009929 +H -4.73278100 -0.34497738 -0.81112298 63 -0.00005617 0.00001701 -0.00007982 +H -3.01232109 -0.47882280 -0.38822365 63 0.00032326 -0.00004910 -0.00011604 +H -4.25661260 -0.83225394 0.82979902 63 -0.00003908 -0.00006273 0.00009616 +H -3.99337940 0.83921032 0.28783989 63 -0.00002694 0.00014379 0.00000925 +C 3.99877942 0.20419916 0.02043282 74 -0.00013397 0.00005892 -0.00014298 +H 3.17635431 0.73592580 0.49440831 74 -0.00021085 0.00013173 0.00016430 +H 3.70550184 -0.82720762 -0.16392242 74 0.00001870 -0.00023662 0.00001374 +H 4.86773429 0.22268662 0.67491987 74 0.00001781 -0.00003781 0.00005668 +H 4.24555317 0.68536826 -0.92367447 74 0.00003980 0.00005807 -0.00010057 +10 +Lattice="24.73544 0.0 0.0 0.0 24.73541 0.0 0.0 0.0 24.73544" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.01362054 ediff_cc=-0.00173747 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 1.90132670 0.48149949 -0.84983551 47 -0.00012265 -0.00118781 0.00264824 +H 2.00489399 1.23375278 -0.07039706 47 0.00050084 0.00280813 0.00453346 +H 0.94940803 0.61606012 -1.35955872 47 -0.00409785 -0.00322150 -0.00605429 +H 1.93687153 -0.51036571 -0.40373185 47 -0.00620749 -0.00251951 0.00229311 +H 2.71408379 0.58662498 -1.56565441 47 0.00145067 0.00270042 -0.00192715 +C -1.90132670 -0.48149949 0.84983551 163 -0.00108952 0.00368878 -0.00176716 +H -2.15308401 -0.20594702 1.87197810 163 -0.00186598 0.00018742 0.00226860 +H -1.44072807 -1.46735399 0.84293432 163 0.00457588 -0.00117607 -0.00197713 +H -1.20529615 0.24693360 0.43875723 163 0.01114215 0.00031285 0.00011325 +H -2.80617383 -0.49968002 0.24572186 163 -0.00428605 -0.00159273 -0.00013092 +10 +Lattice="25.63547 0.0 0.0 0.0 25.63554 0.0 0.0 0.0 25.63547" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00542269 ediff_cc=-0.00038908 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.63795149 2.17129178 1.16528923 69 0.00030601 0.00014418 -0.00154161 +H 0.67596889 2.95043275 0.40621635 69 0.00042831 0.00101571 -0.00074958 +H -0.27405599 1.59059553 1.04287325 69 -0.00182721 -0.00494754 -0.00084283 +H 0.64820568 2.62675842 2.15340694 69 -0.00025311 0.00056227 0.00091907 +H 1.50120031 1.51814950 1.05781873 69 -0.00009215 -0.00226540 -0.00087964 +C -0.63795149 -2.17129178 -1.16528923 73 0.00042249 0.00004028 0.00228075 +H 0.42104978 -2.09689745 -0.92693063 73 0.00116059 0.00219344 0.00099462 +H -0.76359093 -2.73722197 -2.08608968 73 -0.00064566 -0.00030503 -0.00096575 +H -1.05181052 -1.17322331 -1.29367167 73 0.00085234 0.00445007 -0.00021603 +H -1.15750556 -2.67782442 -0.35451622 73 -0.00035165 -0.00088794 0.00100097 +10 +Lattice="23.911787 0.0 0.0 0.0 23.911763 0.0 0.0 0.0 23.911792" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=0.02157251 ediff_cc=-0.0079023 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.24130580 -0.13062996 -1.58713324 90 -0.01424474 0.01972719 -0.14378444 +H -0.01177656 -1.13114595 -1.24218173 90 0.00569583 0.01230994 -0.03517897 +H 1.24588779 0.12410205 -1.25540495 90 -0.00310949 -0.00362969 0.00672649 +H -0.46849169 0.58488172 -1.17683080 90 0.02216844 -0.02455248 -0.02405962 +H 0.19962755 -0.10030985 -2.67404374 90 0.01472210 -0.00673941 -0.02315242 +C -0.24130580 0.13062996 1.58713324 186 -0.00833493 -0.05900805 0.12544064 +H -0.36839695 -0.78014518 1.00538325 186 0.00310167 0.04881544 0.07136295 +H 0.73073225 0.56809567 1.36841208 186 -0.00686392 -0.00826599 -0.00578215 +H -0.30311777 -0.10475743 2.64707124 186 -0.00556550 0.02043106 0.02618337 +H -1.02487115 0.83947026 1.32706859 186 -0.00756946 0.00091199 0.00224414 +10 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.0067833 ediff_cc=-0.00205951 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 1.55564979 0.10953333 1.69923796 31 0.00363113 0.00328155 0.00705422 +H 0.97439092 -0.26536869 0.85920630 31 0.00566566 -0.00197914 0.00213036 +H 1.93926946 1.09973257 1.46171015 31 -0.00169822 0.00072495 -0.00349976 +H 2.38735492 -0.56445109 1.89438800 31 -0.00000257 -0.00214945 -0.00161826 +H 0.92163465 0.16822813 2.58161689 31 -0.00294987 -0.00070318 -0.00067333 +C -1.55564979 -0.10953333 -1.69923796 138 -0.00446622 -0.00066864 -0.00674615 +H -1.14960171 -0.42274332 -2.65896062 138 0.00168408 -0.00091911 -0.00072962 +H -2.45352252 -0.68400734 -1.48038949 138 0.00007269 -0.00149706 0.00190815 +H -1.80312423 0.94938873 -1.73827812 138 0.00274315 0.00122038 0.00321926 +H -0.81683330 -0.28025576 -0.91988011 138 -0.00467983 0.00268969 -0.00104484 +10 +Lattice="26.26506 0.0 0.0 0.0 26.26514 0.0 0.0 0.0 26.26507" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00945556 ediff_cc=-0.00122944 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.57527048 1.74572566 -1.47349669 34 0.00264238 -0.00475638 -0.00531095 +H -0.78226541 1.41806804 -0.45674957 34 -0.00274676 0.00210974 0.00812034 +H 0.46346012 1.53368719 -1.71847100 34 0.00293007 -0.00150908 0.00095676 +H -0.75565891 2.81579373 -1.55360516 34 -0.00062868 0.00060904 0.00253890 +H -1.22659143 1.21535369 -2.16516105 34 -0.00124871 -0.00145678 -0.00036349 +C 0.57527048 -1.74572566 1.47349669 136 -0.00079079 -0.00039573 0.00389818 +H 0.98537312 -1.25656370 2.35468979 136 0.00097906 0.00066906 0.00161536 +H 1.36834396 -2.27743716 0.95171481 136 0.00029446 0.00084095 -0.00192585 +H 0.14344663 -0.99790460 0.81148560 136 -0.00045869 0.00505401 -0.01007954 +H -0.19608181 -2.45097094 1.77612283 136 -0.00097230 -0.00116481 0.00055030 +10 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00426963 ediff_cc=-0.00025009 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 2.35613243 -0.19821034 -1.16994153 36 -0.00008713 -0.00052493 0.00079659 +H 2.97804774 -0.87679455 -0.58967847 36 0.00082422 -0.00043009 0.00052882 +H 2.25733931 0.74659976 -0.63931197 36 -0.00159024 0.00069556 0.00083606 +H 1.37151841 -0.63975024 -1.31106032 36 -0.00412607 0.00069574 0.00112074 +H 2.81737485 -0.02319562 -2.13971538 36 0.00055684 0.00007150 -0.00082349 +C -2.35613243 0.19821034 1.16994153 176 0.00099270 0.00077909 -0.00163445 +H -2.82423375 0.46436141 0.22443573 176 -0.00046348 0.00066386 -0.00097283 +H -1.84697747 -0.75782345 1.06616012 176 0.00257094 -0.00149070 0.00019766 +H -3.11806909 0.12131560 1.94295220 176 -0.00080968 -0.00048976 0.00048477 +H -1.63519953 0.96493791 1.44626797 176 0.00213186 0.00002969 -0.00053387 +10 +Lattice="24.03143 0.0 0.0 0.0 24.031406 0.0 0.0 0.0 24.031435" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=0.00725294 ediff_cc=-0.00686702 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -1.60292041 -0.48125294 0.09396291 1 -0.06200476 0.00757674 0.02382559 +H -2.55062389 -0.15134979 0.51441690 1 -0.02428993 -0.01476138 -0.00341290 +H -1.25749264 0.24670641 -0.63714544 1 -0.01580251 -0.02187012 0.02473102 +H -1.73737626 -1.44611389 -0.39058291 1 -0.00913455 -0.01369234 -0.00560034 +H -0.86616483 -0.57430254 0.88913906 1 -0.03284102 0.00591476 -0.02545190 +C 1.60292041 0.48125294 -0.09396291 2 0.11012544 0.01006601 -0.02913024 +H 2.65821500 0.67780581 -0.27636150 2 0.01821624 0.01105143 0.00518162 +H 1.00489828 1.28161891 -0.52472638 2 0.00958013 -0.00424268 0.00837887 +H 1.42330950 0.43093117 0.97793522 2 0.00389528 0.00604417 -0.00367987 +H 1.32612640 -0.46558446 -0.55291526 2 0.00225564 0.01391344 0.00515813 +10 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00918535 ediff_cc=-0.00094483 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -1.12277299 -1.53108012 1.37996582 58 0.00240571 0.00135218 0.00212767 +H -0.87732808 -1.80001954 0.35454556 58 0.00003108 0.00063364 -0.00523714 +H -0.72761169 -0.54132807 1.59989154 58 0.00307634 0.00537070 -0.00293254 +H -0.68239684 -2.25691663 2.06066331 58 0.00048341 -0.00148038 0.00093521 +H -2.20373037 -1.52603126 1.50483784 58 -0.00107890 -0.00021141 -0.00131763 +C 1.12277299 1.53108012 -1.37996582 188 0.00076887 -0.00138897 -0.00039241 +H 0.59161721 2.10887497 -0.62623469 188 -0.00270372 0.00004711 0.00226573 +H 2.15336668 1.87510263 -1.44042727 188 0.00149583 0.00091591 -0.00025976 +H 0.63868165 1.66262549 -2.34560947 188 -0.00128266 0.00074495 -0.00076820 +H 1.10745143 0.47781737 -1.10702697 188 -0.00319599 -0.00598369 0.00557902 +10 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00426066 ediff_cc=-0.00030522 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.89511410 -0.79946292 -2.42321045 58 0.00068182 0.00026369 -0.00094584 +H -1.36331261 -1.70614580 -2.80077143 58 -0.00056413 -0.00052630 -0.00036543 +H 0.02253547 -0.60805922 -2.97562615 58 0.00076541 0.00015195 -0.00001649 +H -0.66362151 -0.92345286 -1.36732020 58 0.00136314 0.00153861 0.00529474 +H -1.57600638 0.03980622 -2.54911119 58 -0.00061834 0.00051240 0.00040492 +C 0.89511410 0.79946292 2.42321045 194 -0.00188594 0.00144246 -0.00071625 +H 1.88860099 1.13411763 2.71448946 194 0.00063739 -0.00064995 -0.00056876 +H 0.50344631 1.45654798 1.64942836 194 -0.00079402 0.00084442 -0.00246080 +H 0.23576855 0.82468208 3.28836714 194 -0.00052396 -0.00048827 0.00032972 +H 0.95240941 -0.21741899 2.04032571 194 0.00093863 -0.00308902 -0.00095581 +10 +Lattice="24.80467 0.0 0.0 0.0 24.80475 0.0 0.0 0.0 24.80468" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00764 ediff_cc=-0.00069619 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.94361926 2.27271041 0.16231935 26 -0.00296076 -0.00300312 0.00164232 +H -1.47230599 2.55424433 1.07070641 26 -0.00040518 0.00034001 0.00117443 +H 0.04053083 1.88682292 0.42024585 26 0.00620610 -0.00148342 -0.00016655 +H -0.83452832 3.14494464 -0.47898333 26 0.00149691 -0.00020190 -0.00058307 +H -1.50812394 1.50482977 -0.36270147 26 -0.00073643 -0.00340505 -0.00218626 +C 0.94361926 -2.27271041 -0.16231935 155 0.00126608 -0.00016059 -0.00118305 +H 1.06784104 -2.07578550 -1.22515524 155 -0.00009433 0.00141561 -0.00114139 +H 1.90594123 -2.53420209 0.27303752 155 0.00123245 -0.00101071 0.00037055 +H 0.24737697 -3.09759238 -0.02524124 155 -0.00076181 -0.00059732 0.00074104 +H 0.55329297 -1.38331130 0.32814359 155 -0.00524303 0.00810647 0.00133200 +10 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00969965 ediff_cc=-0.0010769 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -1.37787079 1.90041444 0.01130136 116 -0.00067162 -0.00084273 0.00378275 +H -1.45943394 2.67930056 0.76669126 116 -0.00030397 0.00136283 0.00109957 +H -1.99184255 1.04965904 0.29976998 116 -0.00138140 -0.00382941 -0.00007504 +H -0.33976585 1.58591077 -0.07478234 116 0.00719349 -0.00302632 -0.00379090 +H -1.72041666 2.28673906 -0.94649765 116 0.00084348 -0.00083893 -0.00128156 +C 1.37787079 -1.90041444 -0.01130136 142 0.00240676 0.00168771 -0.00228726 +H 0.84978933 -1.11961858 0.53222740 142 -0.00769039 0.00538780 0.00290840 +H 1.09679946 -2.87320018 0.38701404 142 -0.00051815 -0.00063445 0.00102463 +H 2.45081050 -1.75863396 0.10137377 142 0.00226102 -0.00075080 0.00035202 +H 1.11415641 -1.85025340 -1.06574811 142 -0.00213926 0.00148428 -0.00173262 +10 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00426631 ediff_cc=-0.000246 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 1.16870340 2.42298368 -0.28717781 18 -0.00164257 -0.00070319 0.00056003 +H 0.34922330 3.10864898 -0.08153683 18 -0.00060428 0.00035808 0.00020437 +H 1.93726087 2.93777299 -0.86018921 18 0.00076407 0.00002269 0.00003100 +H 0.79722122 1.57479772 -0.85871319 18 -0.00180351 -0.00379950 -0.00114228 +H 1.59113457 2.07063595 0.65164891 18 0.00114321 -0.00034425 0.00142041 +C -1.16870340 -2.42298368 0.28717781 138 0.00097266 0.00088588 -0.00155164 +H -1.61915256 -3.11036222 1.00035824 138 -0.00035463 -0.00039060 0.00027621 +H -0.70779032 -1.59535661 0.82255075 138 0.00179567 0.00413714 0.00094307 +H -1.93662829 -2.03953404 -0.38164299 138 -0.00108422 0.00058949 -0.00038554 +H -0.41129514 -2.94665548 -0.29258110 138 0.00081359 -0.00075580 -0.00035559 +10 +Lattice="24.45339 0.0 0.0 0.0 24.45337 0.0 0.0 0.0 24.453399" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.01381999 ediff_cc=-0.00388958 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 1.44995153 0.93778674 -0.72846676 136 0.00285401 0.01651078 -0.00793852 +H 0.54163036 1.27526770 -0.23343215 136 0.00334609 -0.00790321 -0.00329178 +H 1.59266152 1.50129020 -1.64828136 136 0.01168199 0.00604415 -0.00424173 +H 1.36367997 -0.12150880 -0.96187445 136 -0.00731744 -0.00031999 0.00500227 +H 2.30193209 1.09595114 -0.07035243 136 0.00995036 0.00367880 0.00036965 +C -1.44995153 -0.93778674 0.72846676 180 -0.00792185 -0.02015299 0.00209769 +H -0.47602192 -0.86330177 1.20794900 180 0.00254996 0.00147901 -0.00911448 +H -1.84810163 -1.94054608 0.86980740 180 -0.01265177 -0.00271669 0.00710968 +H -1.34680713 -0.73516612 -0.33564735 180 0.00612518 -0.00036412 0.00499255 +H -2.12892436 -0.21215744 1.17170907 180 -0.00861654 0.00374425 0.00501464 +10 +Lattice="25.46468 0.0 0.0 0.0 25.46475 0.0 0.0 0.0 25.46468" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=0.00692859 ediff_cc=-0.00623739 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.95232174 -1.36204582 -0.43119343 1 0.02454101 -0.05221877 -0.04263814 +H 0.02917106 -0.95840406 -0.67422833 1 -0.07518621 -0.05742218 0.00741329 +H -1.09105331 -1.35076493 0.64789785 1 0.00574137 0.00479080 0.00496156 +H -1.02479422 -2.38471018 -0.79549114 1 -0.02533238 -0.01308353 0.00003015 +H -1.72178797 -0.75387119 -0.90216268 1 -0.00478633 0.00900020 -0.00358627 +C 0.95232174 1.36204582 0.43119343 2 0.05929325 0.06001879 0.03788593 +H 1.67113363 2.11373977 0.75072423 2 0.00505098 0.01784094 0.00084592 +H -0.00049529 1.84045207 0.21420889 2 -0.01118749 -0.01323807 -0.00881137 +H 0.81709665 0.62950135 1.22458373 2 0.00315698 0.00465799 -0.01240444 +H 1.32077783 0.86510122 -0.46381368 2 0.01870880 0.03965380 0.01630336 +10 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00755913 ediff_cc=-0.00063182 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.54501759 -0.25201778 2.33516911 49 -0.00043388 0.00018288 -0.00062708 +H 0.22848795 -0.71874457 1.72812215 49 0.00174540 -0.00087216 -0.00591352 +H -1.24603310 0.27179928 1.68921765 49 0.00054417 0.00168087 -0.00414874 +H -0.08768709 0.45581025 3.02341908 49 0.00016271 0.00108964 0.00081879 +H -1.07382497 -1.01701205 2.89996822 49 -0.00020913 -0.00123675 0.00131031 +C 0.54501759 0.25201778 -2.33516911 172 -0.00110860 -0.00088931 0.00064145 +H -0.36194355 -0.24087327 -1.99120876 172 -0.00217378 -0.00165976 0.00422850 +H 0.93646878 -0.27372423 -3.20360568 172 0.00045205 -0.00055070 -0.00158022 +H 1.28797954 0.24158247 -1.54003308 172 0.00062962 0.00093254 0.00473383 +H 0.31868256 1.28106083 -2.60625951 172 0.00039141 0.00132270 0.00053665 +10 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00030118 ediff_cc=-7.8e-06 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.65550171 2.44056344 3.14219635 79 0.00009790 0.00003669 -0.00007332 +H 1.34098857 1.89769631 2.49456008 79 0.00007629 -0.00015181 -0.00014775 +H 0.77645362 3.51016742 2.98301779 79 -0.00001045 0.00010591 -0.00002473 +H 0.87237577 2.20169381 4.18138253 79 -0.00002623 -0.00005412 0.00007263 +H -0.36778584 2.15269621 2.90979970 79 -0.00019185 -0.00007806 -0.00000939 +C -0.65550171 -2.44056344 -3.14219635 184 -0.00004301 -0.00003747 0.00002608 +H -0.93022233 -3.45598690 -2.86383613 184 -0.00000702 -0.00010102 0.00003764 +H -1.13137062 -1.73677282 -2.46229962 184 -0.00001630 0.00020503 0.00019974 +H -0.98559121 -2.24151385 -4.15974072 184 -0.00000952 0.00003556 -0.00010209 +H 0.42515203 -2.32798020 -3.08288362 184 0.00013015 0.00003931 0.00002122 +10 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.0015288 ediff_cc=-5.492e-05 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -2.39345551 -0.71346018 1.92697619 29 -0.00010991 0.00011595 -0.00000678 +H -2.48737796 -1.75859802 1.63909135 29 0.00011410 -0.00023679 -0.00017153 +H -1.81321916 -0.18112033 1.17598493 29 0.00153004 0.00031828 -0.00122856 +H -1.88995446 -0.64614391 2.88926264 29 0.00019704 0.00000627 0.00027837 +H -3.38322191 -0.26797846 2.00356584 29 -0.00047483 0.00008774 0.00019144 +C 2.39345551 0.71346018 -1.92697619 90 -0.00071991 -0.00068856 0.00078356 +H 1.44553061 0.80976152 -2.45250499 90 -0.00063765 -0.00000017 -0.00080370 +H 2.56735406 -0.33218745 -1.68123386 90 -0.00012569 -0.00034136 0.00026955 +H 2.36194330 1.30080856 -1.01151745 90 0.00027180 0.00040692 0.00084859 +H 3.19899650 1.07548235 -2.56262659 90 -0.00004503 0.00033169 -0.00016091 +10 +Lattice="23.883267 0.0 0.0 0.0 23.883343 0.0 0.0 0.0 23.883272" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.01330349 ediff_cc=-0.00333663 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.93350018 -1.41111150 0.97078336 20 0.01443947 0.01456148 0.01267151 +H 1.55821241 -1.61865775 1.83714905 20 0.00144041 -0.01047584 0.00360209 +H 1.40827564 -1.81091866 0.07711909 20 -0.00052468 0.00081337 -0.00635447 +H 0.80702634 -0.33566844 0.86409678 20 0.01137176 -0.01011728 0.00114733 +H -0.03955666 -1.87922502 1.10476851 20 -0.00821706 -0.00353440 0.00090840 +C -0.93350018 1.41111150 -0.97078336 145 -0.01877634 -0.00447684 -0.00093037 +H -1.17796930 0.58281328 -0.30890624 145 -0.00597887 0.00399649 -0.01311014 +H -1.82623282 1.71925439 -1.51116627 145 -0.00081210 0.00992551 -0.00367381 +H -0.17090985 1.09573195 -1.68004489 145 0.00500228 -0.00909966 0.00073397 +H -0.55873685 2.24662248 -0.38306380 145 0.00205508 0.00840718 0.00500552 +10 +Lattice="24.44624 0.0 0.0 0.0 24.44622 0.0 0.0 0.0 24.446249" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=0.06328788 ediff_cc=-0.00913639 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.04451660 -1.60427096 0.13744904 1 0.02332716 -0.18135966 0.12262847 +H 0.86229222 -0.93239105 0.39134778 1 -0.03246145 -0.07417035 0.02269257 +H 0.12291569 -2.51156797 0.73288632 1 -0.00131700 -0.05031637 -0.02266448 +H 0.09807831 -1.85816941 -0.91919119 1 0.00388735 -0.00929833 -0.02480967 +H -0.90446199 -1.11505321 0.34565774 1 0.03606430 -0.04051216 0.01401042 +C -0.04451660 1.60427096 -0.13744904 2 -0.04635734 0.09403118 -0.13324775 +H -0.05312168 0.69768290 -0.73899788 2 -0.01672898 0.20402635 0.01275170 +H -0.62007888 2.37867832 -0.64033282 2 0.01294698 0.05484708 0.01470332 +H 0.98124763 1.94253331 -0.00590377 2 0.01953864 0.01758729 0.00236047 +H -0.48606459 1.39826267 0.83538944 2 0.00110035 -0.01483502 -0.00842509 +10 +Lattice="24.91699 0.0 0.0 0.0 24.91697 0.0 0.0 0.0 24.917" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=0.02165958 ediff_cc=-0.00756878 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.63579438 0.43376707 -1.44950910 1 -0.00949552 -0.05633464 -0.10564752 +H 1.60416827 0.37022880 -0.95739835 1 0.00368836 -0.00317107 0.01086295 +H 0.76521322 0.30726362 -2.52246004 1 0.02364271 0.02558038 -0.01944159 +H 0.19070218 1.40645083 -1.25007343 1 -0.00648006 0.00473387 -0.00056455 +H -0.01690618 -0.34882512 -1.06815441 1 0.06751035 0.06071658 -0.08294543 +C -0.63579438 -0.43376707 1.44950910 2 -0.05475980 0.01645406 0.14241279 +H 0.42651658 -0.66091017 1.51152751 2 -0.00131147 0.00517019 -0.01095934 +H -0.76900060 0.57674065 1.06860292 2 0.00043783 -0.02967079 0.02170194 +H -1.08138491 -0.50996317 2.43926217 2 -0.00722826 -0.01869930 0.01994651 +H -1.11935840 -1.14093560 0.77864379 2 -0.01600413 -0.00477930 0.02463428 +10 +Lattice="23.43604 0.0 0.0 0.0 23.436016 0.0 0.0 0.0 23.436045" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=0.00975711 ediff_cc=-0.00689729 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 1.27262384 -0.24379316 -1.07051166 1 0.05217124 -0.01785306 -0.01799932 +H 0.23820391 -0.33957615 -1.39418688 1 0.02162068 0.00029593 0.01360007 +H 1.30651236 -0.15164274 0.01317106 1 0.01462020 -0.01503341 -0.06036284 +H 1.71406509 0.64134908 -1.52381165 1 0.01314931 0.00424149 -0.01376155 +H 1.83176089 -1.12538577 -1.37721918 1 0.01826629 -0.00109729 -0.01918689 +C -1.27262384 0.24379316 1.07051166 2 -0.07942644 0.00598084 0.08734485 +H -0.39820176 0.83833207 1.32704261 2 -0.02689947 0.00182641 0.00094050 +H -0.99026643 -0.80471076 1.00039102 2 -0.00238948 0.01066476 0.00042547 +H -1.66991159 0.57698839 0.11389918 2 0.00723296 0.00361862 0.00127566 +H -2.03192810 0.36423084 1.84052636 2 -0.01834525 0.00735573 0.00772404 +10 +Lattice="26.41964 0.0 0.0 0.0 26.41961 0.0 0.0 0.0 26.41964" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.01522887 ediff_cc=-0.00222136 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.36275487 1.92808993 0.36297943 13 0.00195608 0.00398201 -0.00284841 +H 0.54132521 2.97457068 0.12441008 13 0.00083201 0.00577865 0.00181649 +H -0.69204926 1.69953388 0.22504249 13 -0.00111921 -0.00766633 -0.00272041 +H 0.64259169 1.73903120 1.39733476 13 0.00078421 -0.00371797 0.00264670 +H 0.95917824 1.29925037 -0.29484318 13 -0.00372850 -0.00466082 0.00075387 +C -0.36275487 -1.92808993 -0.36297943 45 -0.00059227 -0.00432857 -0.00134116 +H -1.27404751 -1.33634350 -0.42057425 45 0.00127945 0.00725135 -0.00051089 +H 0.42716595 -1.43314495 -0.92418543 45 -0.00094711 0.00310869 -0.00039896 +H -0.54386150 -2.91449249 -0.78461047 45 -0.00079069 -0.00533025 -0.00090366 +H -0.06046135 -2.02819383 0.67745241 45 0.00232597 0.00558322 0.00350641 +10 +Lattice="23.811992 0.0 0.0 0.0 23.811968 0.0 0.0 0.0 23.811997" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.01453087 ediff_cc=-0.00189793 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -1.16828776 1.68311324 0.42123423 12 0.00315584 0.00215485 0.00039529 +H -0.14201472 1.52247770 0.74500595 12 0.00478697 -0.00864729 -0.00198641 +H -1.17457413 2.31674971 -0.46328621 12 -0.00031953 0.00342044 -0.00283859 +H -1.72848869 2.16752011 1.21836464 12 -0.00410635 0.00234595 0.00011697 +H -1.62793065 0.72572925 0.18504303 12 -0.00006581 -0.00657544 0.00307474 +C 1.16828776 -1.68311324 -0.42123423 90 -0.00386099 -0.00117133 -0.00374249 +H 0.36987167 -1.10369662 -0.88025809 90 -0.00159641 0.00807023 0.00263131 +H 1.10330484 -2.71712414 -0.75369733 90 0.00388195 -0.00430556 0.00006521 +H 1.06884888 -1.64339488 0.66156871 90 -0.00479462 0.00323382 0.00433302 +H 2.13107804 -1.26830876 -0.71247876 90 0.00291893 0.00147432 -0.00204908 +10 +Lattice="23.160058 0.0 0.0 0.0 23.160134 0.0 0.0 0.0 23.160063" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00663683 ediff_cc=-0.00438896 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -1.46439541 0.61768077 1.07247304 15 -0.01505334 -0.02471043 0.00845689 +H -2.54089807 0.46151199 1.09885235 15 -0.00783189 0.00872170 0.00580550 +H -0.97810368 -0.27347486 0.68085953 15 -0.02200527 0.02975519 0.00919930 +H -1.10187103 0.81602416 2.07905570 15 0.00110009 0.00297252 0.00628996 +H -1.23666256 1.46666181 0.43110141 15 0.00358274 -0.00042294 -0.00798458 +C 1.46439541 -0.61768077 -1.07247304 20 0.01861117 0.00534016 -0.01306609 +H 0.93814563 -1.26391799 -0.37287701 20 0.01968289 -0.00313975 -0.00750708 +H 1.23370966 -0.92212074 -2.09133053 20 0.00040049 -0.00443645 -0.00582565 +H 2.53641197 -0.69756008 -0.90398358 20 0.00601558 -0.00643387 -0.00295151 +H 1.14934220 0.41282939 -0.92170103 20 -0.00450243 -0.00764613 0.00758329 +10 +Lattice="25.6982 0.0 0.0 0.0 25.69818 0.0 0.0 0.0 25.69821" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.01365368 ediff_cc=-0.00406737 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.04982881 -1.44921031 -1.14786195 2 -0.02817793 -0.02236406 -0.01356209 +H 0.44630064 -0.63886960 -1.75629277 2 -0.00364525 0.00962210 -0.00275382 +H -0.77755044 -1.07925931 -0.54562439 2 0.01060183 -0.00122830 -0.00885916 +H 0.83280157 -1.82872104 -0.49438216 2 0.00378825 -0.00323547 0.01035539 +H -0.30223653 -2.24996560 -1.79504567 2 0.00961541 -0.00884751 -0.00866653 +C -0.04982881 1.44921031 1.14786195 183 0.03046061 0.00928761 0.00760098 +H -0.39788523 2.25340916 0.50273408 183 -0.00359075 0.00522927 -0.00459755 +H 0.42366053 1.87238224 2.03074451 183 -0.00708541 0.01108456 0.00835242 +H 0.67000347 0.83705397 0.60822523 183 -0.01149038 0.00642780 0.00930419 +H -0.89537668 0.83409868 1.44907067 183 -0.00047640 -0.00597600 0.00282620 +10 +Lattice="25.386 0.0 0.0 0.0 25.38598 0.0 0.0 0.0 25.38601" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.01284053 ediff_cc=-0.0039808 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.57409170 1.74470225 0.36046865 112 0.01386174 0.01805751 0.01116872 +H -0.56297263 2.46830422 1.17304944 112 -0.00817372 0.01105803 -0.00023134 +H -0.78433855 2.25536662 -0.57711286 112 -0.00234491 0.00737305 -0.00692164 +H -1.34475989 0.99990298 0.54855360 112 0.00301657 -0.00581356 0.00630053 +H 0.39567889 1.25523517 0.29733364 112 -0.01047009 0.00167052 0.00601859 +C 0.57409170 -1.74470225 -0.36046865 200 -0.02253439 -0.01730605 -0.02575547 +H 1.57541708 -1.33002226 -0.45744321 200 0.00832643 0.00480103 -0.00316374 +H 0.51313991 -2.67893170 -0.91502604 200 0.01200641 -0.01134229 0.00219649 +H -0.15121171 -1.03828658 -0.75913055 200 0.01124880 -0.01503870 0.00283854 +H 0.35902151 -1.93159383 0.68969981 200 -0.00493683 0.00654048 0.00754931 +10 +Lattice="24.42803 0.0 0.0 0.0 24.42801 0.0 0.0 0.0 24.428038" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=0.00969914 ediff_cc=-0.00686249 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.25681188 -1.63827670 -0.25942576 1 0.02467525 -0.07748268 -0.00299033 +H 0.02626013 -1.19586102 0.69346314 1 -0.00052949 -0.00866435 -0.02608411 +H 0.15040338 -1.04032788 -1.07214659 1 -0.01991952 -0.04228037 0.01922197 +H -1.34168512 -1.66649106 -0.33820619 1 -0.01326158 -0.00068483 -0.00334709 +H 0.13770081 -2.65045130 -0.32086228 1 -0.01613649 -0.02365234 -0.00430360 +C 0.25681188 1.63827670 0.25942576 2 0.02053163 0.09755418 -0.03531666 +H 0.82058638 1.08996559 -0.49251810 2 -0.01162080 0.04960372 0.03566041 +H -0.79513238 1.36842048 0.19229752 2 0.00736340 -0.01156588 -0.00914381 +H 0.36864340 2.70705100 0.08874706 2 0.00159050 0.02095362 0.01893461 +H 0.63310125 1.38771861 1.24910330 2 0.00730710 -0.00378108 0.00736861 +10 +Lattice="24.90548 0.0 0.0 0.0 24.90556 0.0 0.0 0.0 24.90549" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00861968 ediff_cc=-0.00491132 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.30083329 -1.36741487 1.08379976 85 -0.03153152 -0.02621525 0.02454597 +H 0.01613875 -2.04688835 1.88461088 85 0.01265084 -0.01267909 0.00864676 +H -0.59125610 -1.03061698 0.55956410 85 0.02801573 -0.01400927 0.02834808 +H 0.95803910 -1.88353279 0.38644604 85 0.00357194 -0.00355944 -0.00984233 +H 0.82041142 -0.50884550 1.50390556 85 -0.00656524 0.01103596 -0.00416575 +C -0.30083329 1.36741487 -1.08379976 132 0.00560466 0.03070717 -0.04169811 +H -0.47489769 1.95159968 -0.18244517 132 -0.00142107 -0.00364200 0.01122993 +H -0.35607365 2.01822205 -1.95412210 132 -0.00636360 0.01286621 -0.00460207 +H -1.05768592 0.58973876 -1.16384600 132 0.00565368 0.01486898 -0.01641766 +H 0.68537390 0.90992463 -1.03508462 132 -0.00961538 -0.00937331 0.00395521 +10 +Lattice="24.52884 0.0 0.0 0.0 24.52882 0.0 0.0 0.0 24.52884" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=0.04610826 ediff_cc=-0.00870446 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.58179956 0.59332763 -1.45621591 1 -0.01911629 -0.02171659 -0.15336997 +H -1.58274793 0.77241254 -1.06878288 1 -0.00749864 0.00101864 0.01878464 +H -0.27697966 -0.42351461 -1.21715783 1 -0.02235347 0.06438574 -0.05578626 +H 0.11381382 1.29656890 -1.00280030 1 -0.02152282 0.00938366 -0.05504944 +H -0.58128445 0.72777009 -2.53597545 1 -0.02208922 0.02708989 -0.01805374 +C 0.58179956 -0.59332763 1.45621591 2 0.07292221 0.04037533 0.06249727 +H 0.03019500 -0.24774108 2.32816711 2 -0.00244988 -0.01063486 0.02264229 +H 0.02300805 -1.38715383 0.96470701 2 0.00167280 0.00666106 0.01069479 +H 1.55270010 -0.97283753 1.76824728 2 0.00442907 -0.01797286 0.03059298 +H 0.72136866 0.23434835 0.76381581 2 0.01600624 -0.09859003 0.13704742 +10 +Lattice="24.58326 0.0 0.0 0.0 24.58323 0.0 0.0 0.0 24.58326" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=0.04953881 ediff_cc=-0.00914116 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.83821542 1.36723321 0.24334969 112 0.06531436 0.08466073 0.07222812 +H -0.23833471 1.39570059 0.08771307 112 0.05267716 0.02128146 0.02784153 +H 1.16057570 0.33459005 0.36066101 112 0.00220987 0.09010483 0.01989996 +H 1.09007091 1.92991876 1.13999952 112 0.02198666 0.03796012 -0.00336158 +H 1.34059892 1.80872344 -0.61497483 112 0.01722014 0.02150779 -0.01012070 +C -0.83821542 -1.36723321 -0.24334969 123 -0.08763341 -0.10428707 -0.14551730 +H -1.48328016 -0.85631994 0.46858152 123 0.00797877 0.01240681 0.00060468 +H -0.42361874 -0.64308501 -0.94176011 123 -0.06916167 -0.11486640 0.01273234 +H -1.41727411 -2.10841760 -0.79052389 123 -0.01740573 -0.04240744 0.02376758 +H -0.02863950 -1.86113489 0.29020538 123 0.00681390 -0.00636080 0.00192538 +10 +Lattice="25.93908 0.0 0.0 0.0 25.93915 0.0 0.0 0.0 25.93908" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.01058222 ediff_cc=-0.00142874 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.63673957 -2.08655820 -0.73666987 16 -0.00022956 -0.00174163 0.00407707 +H 0.08843929 -1.28226297 -0.63107188 16 0.00544347 0.00702344 -0.00329797 +H -0.81281404 -2.27977892 -1.79290921 16 0.00011744 0.00135045 -0.00101281 +H -1.57119492 -1.79725886 -0.26019491 16 -0.00300191 0.00205823 0.00091809 +H -0.25141453 -2.98691128 -0.26255537 16 0.00048382 -0.00184175 0.00065636 +C 0.63673957 2.08655820 0.73666987 132 0.00351656 -0.00040289 -0.00070795 +H 0.88650697 2.20380315 -0.31586018 132 -0.00006219 0.00046117 -0.00399033 +H 0.32093127 1.06203959 0.92254932 132 -0.00606336 -0.00648138 0.00318410 +H -0.17118496 2.76779809 0.99577534 132 -0.00174795 -0.00082586 -0.00054216 +H 1.51065311 2.31259195 1.34418906 132 0.00154372 0.00040020 0.00071558 +10 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00064257 ediff_cc=-3.682e-05 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.37951954 3.07549062 1.90605672 104 -0.00019885 -0.00013484 -0.00000220 +H -1.11162762 3.45605988 1.19680330 104 -0.00012489 0.00016060 -0.00014383 +H 0.09044145 2.18283046 1.49839269 104 0.00035463 -0.00055505 -0.00031574 +H -0.87586959 2.82863425 2.84235040 104 -0.00007689 -0.00001035 0.00017847 +H 0.37895406 3.83439077 2.08675117 104 0.00008789 0.00005538 -0.00002600 +C 0.37951954 -3.07549062 -1.90605672 142 0.00033001 0.00035069 0.00019035 +H 1.02473220 -2.51816118 -2.58204106 142 0.00010786 0.00009368 -0.00021208 +H 0.95996118 -3.42085864 -1.05300642 142 0.00013661 -0.00023398 0.00018515 +H -0.04072634 -3.93186570 -2.42943212 142 -0.00008351 -0.00002746 0.00001568 +H -0.42588889 -2.43110054 -1.55974728 142 -0.00053286 0.00030134 0.00013022 +10 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=0.00621822 ediff_cc=-0.00522704 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.42066859 1.10803073 -1.47800019 87 -0.01655081 0.03425202 -0.00025923 +H -1.39186241 1.35168022 -1.90393078 87 -0.00181715 0.00446924 -0.01014726 +H -0.08150145 0.15200569 -1.87166766 87 -0.00123059 -0.01072621 0.00431538 +H -0.50508641 1.04494036 -0.39498384 87 -0.03454602 0.03524164 -0.05404555 +H 0.29577350 1.88347274 -1.74139456 87 0.00349216 0.00804299 -0.00821027 +C 0.42066859 -1.10803073 1.47800019 125 0.04019395 0.00984327 0.00134315 +H 0.65132111 -0.42693708 0.66134603 125 0.02301436 -0.06583745 0.05361201 +H 1.09601591 -0.91832879 2.31004396 125 0.00009067 -0.01031113 0.01359071 +H 0.54196640 -2.13490800 1.13911779 125 -0.00125883 -0.00803374 0.00125671 +H -0.60643039 -0.95178871 1.80149299 125 -0.01138771 0.00305936 -0.00145564 +10 +Lattice="24.04825 0.0 0.0 0.0 24.048226 0.0 0.0 0.0 24.048255" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=0.04032121 ediff_cc=-0.00875891 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -1.61482796 -0.24261053 -0.04670532 1 -0.08871845 0.04328821 -0.01301730 +H -1.08006703 -0.92113122 0.61477320 1 -0.03625825 0.02503195 -0.00974013 +H -2.03456612 -0.80346325 -0.87930400 1 -0.02202491 -0.01077468 -0.00661138 +H -0.92743279 0.51048372 -0.42656674 1 -0.10308304 -0.05251260 0.03689039 +H -2.41726997 0.24369270 0.50422337 1 -0.03382678 -0.01298896 -0.00010607 +C 1.61482796 0.24261053 0.04670532 2 0.18139607 -0.04050898 0.00719026 +H 1.26569547 0.57324959 -0.92938209 2 0.03665734 -0.01657970 0.00131618 +H 2.70017358 0.16592074 0.03684553 2 0.02679964 0.02143581 0.00005286 +H 1.18453263 -0.73028450 0.27538018 2 0.05375154 0.04656865 -0.02367158 +H 1.30888613 0.96155629 0.80398487 2 -0.01469314 -0.00295968 0.00769680 +10 +Lattice="28.18185 0.0 0.0 0.0 28.18183 0.0 0.0 0.0 28.18186" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.01331621 ediff_cc=-0.0018399 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -1.20189954 1.73780437 -0.41947290 9 0.00288981 -0.00012330 -0.00656057 +H -1.15607585 1.50736154 0.64298323 9 -0.00104555 -0.00000220 0.00699490 +H -0.32285127 1.33277510 -0.91671363 9 0.00443661 -0.00554455 -0.00065644 +H -1.23064503 2.81699936 -0.55561946 9 -0.00117432 0.00281343 0.00230373 +H -2.09802601 1.29408145 -0.84854171 9 -0.00096253 -0.00296591 0.00063815 +C 1.20189954 -1.73780437 0.41947290 118 -0.00047439 0.00215804 0.00657571 +H 1.45897437 -1.59837758 -0.62861048 118 -0.00032316 0.00161022 -0.00457762 +H 0.57392338 -2.61985619 0.52484487 118 -0.00119683 -0.00177198 -0.00109018 +H 0.66292166 -0.86366600 0.78031343 118 -0.00553400 0.00619119 -0.00358535 +H 2.11172238 -1.86861315 1.00179467 118 0.00338435 -0.00236492 -0.00004233 +10 +Lattice="25.80844 0.0 0.0 0.0 25.80841 0.0 0.0 0.0 25.80844" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00629357 ediff_cc=-0.0004727 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.03964176 -2.54003790 -0.33446448 88 0.00247135 0.00215770 0.00050865 +H -0.59573622 -3.36061630 -0.66145741 88 -0.00100179 0.00008077 0.00041872 +H -0.21106142 -1.64167296 -0.89486894 88 -0.00132277 0.00525524 -0.00234248 +H 1.08245759 -2.79706386 -0.50882630 88 0.00095917 0.00001596 -0.00005548 +H -0.11711870 -2.36077269 0.72724313 88 -0.00098111 -0.00021624 0.00302309 +C -0.03964176 2.54003790 0.33446448 169 -0.00163073 -0.00033556 -0.00066170 +H 0.63406175 3.20421734 0.87200267 169 0.00082445 0.00034011 -0.00002010 +H 0.11035689 2.66045994 -0.73650836 169 0.00058714 0.00046972 -0.00162710 +H -1.06914044 2.78614690 0.58643228 169 -0.00099109 0.00010637 0.00013429 +H 0.16615474 1.50932743 0.61587971 169 0.00108539 -0.00787407 0.00062208 +10 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00011607 ediff_cc=-0.0043672 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.02867706 1.90220692 -0.43877506 14 -0.00651189 0.02639468 -0.00125127 +H -0.44788223 2.87644490 -0.35060741 14 -0.00072229 0.00646911 -0.00253522 +H -0.73445752 1.13247321 -0.53482921 14 -0.00280837 0.05106040 -0.01783306 +H 0.62807527 1.70992792 0.44883462 14 -0.00130391 -0.01011544 0.00446725 +H 0.66899715 1.88990106 -1.31849824 14 0.00065169 -0.00698688 -0.00482739 +C -0.02867706 -1.90220692 0.43877506 34 -0.02063017 0.00086259 -0.00117176 +H 1.05797482 -1.90025361 0.38164067 34 0.00490387 0.00700686 -0.00313667 +H -0.40542211 -0.90812306 0.20974915 34 0.02629509 -0.05694221 0.02184119 +H -0.33825260 -2.18590084 1.44277776 34 -0.00076157 -0.00708037 0.00477471 +H -0.42834911 -2.61580004 -0.27892084 34 0.00088754 -0.01066874 -0.00032779 +10 +Lattice="23.580865 0.0 0.0 0.0 23.580941 0.0 0.0 0.0 23.58087" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=0.01984999 ediff_cc=-0.00754342 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 1.16976418 1.05811219 0.72048990 1 0.03873509 0.03075821 0.04333089 +H 1.61360322 1.32950524 1.67605750 1 0.01696645 0.01672084 0.00339972 +H 1.61499449 1.65886025 -0.06987012 1 0.00702087 0.00753516 -0.00594767 +H 0.09756583 1.23989767 0.75390399 1 0.04636188 -0.00053912 0.00534619 +H 1.35289318 0.00418562 0.52182107 1 0.00948385 0.05479628 0.02266818 +C -1.16976418 -1.05811219 -0.72048990 2 -0.04498488 -0.06064688 -0.00657591 +H -1.13712826 -0.73941578 -1.76026478 2 0.00231426 0.00515362 -0.01019337 +H -1.86025907 -1.89271244 -0.61847906 2 -0.01520992 -0.00844556 -0.01800855 +H -1.50572076 -0.23129366 -0.09812000 2 -0.00042634 -0.03910752 -0.01611058 +H -0.17597221 -1.36895616 -0.40507218 2 -0.06026125 -0.00622508 -0.01790891 +10 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.01737724 ediff_cc=-0.00206339 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.54707213 -1.74923910 -0.78598304 164 0.00456407 -0.00502522 0.00300095 +H -0.11528272 -1.42127423 -1.72933034 164 0.00368476 0.00377627 -0.00317188 +H -1.44753735 -1.17434793 -0.57980523 164 -0.00312187 0.00341326 0.00539585 +H 0.17277165 -1.59541824 0.01533124 164 0.00033366 0.01061314 0.00373132 +H -0.79821469 -2.80606840 -0.84987377 164 -0.00378835 -0.00395208 -0.00420702 +C 0.54707213 1.74923910 0.78598304 178 -0.00526724 0.00479266 -0.00386501 +H 0.64810328 2.83065942 0.85122017 178 0.00381261 0.00442722 0.00438672 +H 0.26996682 1.35143880 1.76009443 178 -0.00360983 -0.00378388 0.00366387 +H 1.49420424 1.31470470 0.47285493 178 0.00202642 -0.00468474 -0.00571211 +H -0.22396043 1.50012806 0.05978801 178 0.00136574 -0.00957660 -0.00322272 +10 +Lattice="24.69248 0.0 0.0 0.0 24.69256 0.0 0.0 0.0 24.69248" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00466352 ediff_cc=-0.00044276 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -2.50715096 -0.54852053 0.50831939 150 -0.00165173 -0.00076920 -0.00209956 +H -3.09290597 0.36441280 0.59419984 150 0.00079118 0.00084891 0.00041546 +H -2.33808155 -0.77344506 -0.54279010 150 0.00181376 0.00024280 -0.00074501 +H -3.04715080 -1.37100501 0.97293310 150 -0.00007452 -0.00078566 0.00076006 +H -1.55044082 -0.41404485 1.00888535 150 0.00425962 0.00164160 0.00074549 +C 2.50715096 0.54852053 -0.50831939 165 0.00078680 0.00165880 -0.00169895 +H 2.09328030 0.42288478 -1.50675982 165 -0.00185401 -0.00048452 0.00021181 +H 2.62214384 1.60911536 -0.29416151 165 -0.00042270 0.00063623 0.00033403 +H 3.47800989 0.06020046 -0.45407001 165 0.00059453 -0.00073691 0.00064324 +H 1.83521919 0.10185681 0.22168909 165 -0.00424292 -0.00225205 0.00143345 +10 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00298738 ediff_cc=-0.00013877 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -2.32774875 0.63788410 -1.33003797 86 0.00065253 0.00038750 0.00068956 +H -2.73728165 -0.11537486 -0.66002225 86 0.00037051 -0.00051296 0.00061790 +H -3.12028598 1.02695143 -1.96609212 86 -0.00073593 0.00013489 -0.00073746 +H -1.55287712 0.19004450 -1.94896044 86 0.00137026 -0.00086457 -0.00007704 +H -1.90057117 1.44990834 -0.74510029 86 0.00125073 -0.00008130 0.00110537 +C 2.32774875 -0.63788410 1.33003797 158 -0.00057202 -0.00026043 -0.00003542 +H 3.27138363 -1.14735517 1.51372762 158 0.00100758 -0.00023274 0.00032600 +H 2.28847126 -0.31081037 0.29294472 158 -0.00159788 0.00064009 -0.00140628 +H 2.24863663 0.22654793 1.98621836 158 -0.00026457 0.00057797 0.00023373 +H 1.50280527 -1.31892708 1.52656477 158 -0.00148120 0.00021153 -0.00071635 +10 +Lattice="23.311478 0.0 0.0 0.0 23.311554 0.0 0.0 0.0 23.311483" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=0.01603188 ediff_cc=-0.00739311 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.31470495 -0.03482746 -1.60867882 1 0.02938212 -0.02537739 -0.09005325 +H 0.62227659 0.23728831 -1.12711020 1 -0.04962458 -0.02637594 -0.05589528 +H -0.10912103 -0.45310668 -2.59188724 1 -0.01750115 0.00744686 -0.02703866 +H -0.93861335 0.85038218 -1.71434977 1 -0.00795335 0.01308934 -0.00184786 +H -0.83347858 -0.77375710 -1.00139138 1 0.01811791 0.00973061 -0.01433943 +C 0.31470495 0.03482746 1.60867882 2 0.01127104 0.01580184 0.13664070 +H 0.47203412 -1.00689595 1.33665712 2 0.00212618 0.00534900 -0.00591794 +H 0.44259172 0.15250419 2.68282533 2 0.00711935 -0.00131263 0.02104749 +H -0.69302693 0.33466067 1.32842817 2 0.01827700 0.00380282 -0.00182395 +H 1.03717428 0.65906425 1.08685127 2 -0.01121449 -0.00215452 0.03922822 +10 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.01545809 ediff_cc=-0.00291059 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -1.07977399 0.69704711 1.51964642 6 -0.00702307 -0.00226829 0.00832774 +H -0.69755862 1.66834942 1.21230500 6 0.00254343 0.00882804 -0.00280893 +H -1.65350829 0.80696354 2.43763295 6 -0.00061227 0.00478711 0.00422201 +H -0.24742432 0.01753429 1.69132493 6 -0.00174416 -0.00702105 0.00594297 +H -1.72052995 0.29534120 0.73737266 6 0.00307366 -0.00514330 -0.00607021 +C 1.07977399 -0.69704711 -1.51964642 126 0.00467652 0.01197621 0.00516486 +H 1.81170333 -1.42316849 -1.17180303 126 0.00434041 -0.00515260 -0.00167147 +H 0.20086558 -1.21843980 -1.89328645 126 -0.00544635 -0.00152368 0.00090211 +H 1.51358282 -0.09896217 -2.31846244 126 0.00385513 -0.00271905 -0.00639236 +H 0.79299407 -0.04759307 -0.69507614 126 -0.00366328 -0.00176341 -0.00761673 +10 +Lattice="24.027591 0.0 0.0 0.0 24.027567 0.0 0.0 0.0 24.027596" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.01242663 ediff_cc=-0.00269861 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.56163293 0.68076104 1.88514511 11 0.00200733 0.00373535 -0.00570915 +H 0.45002477 0.60137396 0.80570536 11 -0.00465094 0.00911119 0.00472060 +H 1.12608909 1.57922385 2.12631009 11 0.00267749 0.00130809 0.00442371 +H 1.09189783 -0.19228060 2.26011978 11 0.00317245 -0.00387788 0.00385998 +H -0.42140790 0.73472696 2.34844522 11 -0.00327482 -0.00094768 -0.00030164 +C -0.56163293 -0.68076104 -1.88514511 155 0.00100292 -0.00555221 -0.00116708 +H 0.06092196 -1.01229341 -1.05660152 155 -0.00177433 -0.01298664 -0.00492851 +H -0.32512935 0.35386599 -2.12517359 155 0.00192759 0.00772337 -0.00246721 +H -1.61010089 -0.75740898 -1.60435863 155 -0.00168877 0.00082769 0.00538675 +H -0.37222343 -1.30718374 -2.75443951 155 0.00060109 0.00065871 -0.00381749 +10 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00438911 ediff_cc=-0.00045841 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -1.05912664 -2.11941254 1.30293027 154 0.00161553 -0.00027345 0.00404099 +H -0.06437385 -2.27984104 1.71328391 154 0.00100514 0.00014818 0.00015106 +H -1.51425340 -3.07968488 1.06889578 154 0.00003710 0.00011435 -0.00162386 +H -0.98549585 -1.52232173 0.39622462 154 -0.00092451 0.00272943 -0.00466073 +H -1.67268329 -1.59555268 2.03331678 154 0.00003620 0.00115526 -0.00055081 +C 1.05912664 2.11941254 -1.30293027 168 0.00019774 0.00262885 -0.00194049 +H 0.68182816 1.16421215 -0.94304633 168 -0.00101415 -0.00503009 0.00415697 +H 1.66438827 1.95850934 -2.19274606 168 0.00019344 -0.00056176 -0.00056834 +H 1.66758635 2.58373323 -0.52946963 168 -0.00042370 -0.00114883 0.00100691 +H 0.22250392 2.77119546 -1.54633414 168 -0.00072277 0.00023808 -0.00001173 +10 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00230378 ediff_cc=-7.774e-05 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.36491804 -2.65173432 -1.14824707 78 -0.00002132 0.00074753 0.00034648 +H -0.68179815 -2.57445651 -1.43520394 78 -0.00072864 0.00004807 0.00004958 +H 0.66798740 -3.69672313 -1.15994785 78 0.00006526 -0.00066483 -0.00035323 +H 0.49736702 -2.24690696 -0.14696709 78 -0.00024516 0.00174722 0.00098880 +H 0.97613988 -2.08892263 -1.85079747 78 0.00051819 0.00051543 -0.00025964 +C -0.36491804 2.65173432 1.14824707 145 -0.00003459 -0.00090940 -0.00041531 +H -0.53640159 3.72551949 1.18701790 145 0.00001723 0.00062217 0.00038582 +H -0.66189724 2.27198688 0.17276635 145 0.00014653 -0.00155809 -0.00092166 +H -0.95266639 2.16238810 1.92224896 145 -0.00057681 -0.00030639 0.00041151 +H 0.69126907 2.44699487 1.31095506 145 0.00085936 -0.00024171 -0.00023235 +10 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00516365 ediff_cc=-0.00034408 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -1.95954509 0.94292450 1.36705841 55 0.00054784 0.00081680 -0.00178006 +H -1.47189640 1.65109682 2.03395770 55 0.00087308 -0.00011633 0.00058575 +H -3.03336937 0.95999827 1.54229581 55 -0.00111269 -0.00026358 0.00051321 +H -1.57677127 -0.05766654 1.55786165 55 0.00214801 -0.00226834 0.00024905 +H -1.75614329 1.21822080 0.33414281 55 0.00233659 -0.00068416 -0.00253552 +C 1.95954509 -0.94292450 -1.36705841 158 -0.00005404 0.00130575 0.00019239 +H 1.10077265 -1.37599509 -0.85807951 158 -0.00402749 0.00107660 0.00242164 +H 2.80494062 -1.62434305 -1.29591762 158 0.00094584 -0.00071593 -0.00034676 +H 2.21774351 0.00537508 -0.90001002 158 -0.00127561 0.00114445 0.00181758 +H 1.71472356 -0.77673494 -2.41420217 158 -0.00038152 -0.00029529 -0.00111732 +10 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00029729 ediff_cc=-6.78e-06 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 3.65997232 -0.22105559 -1.56078940 67 0.00009495 0.00007845 -0.00003100 +H 2.71867358 -0.76362518 -1.62019405 67 -0.00025961 -0.00002330 0.00010523 +H 4.31878734 -0.54892177 -2.36229334 67 0.00011039 -0.00006711 -0.00011265 +H 4.13182155 -0.41747886 -0.60019865 67 -0.00003620 -0.00002213 0.00008616 +H 3.47060682 0.84577994 -1.66044805 67 -0.00012128 0.00004726 0.00005009 +C -3.65997232 0.22105559 1.56078940 84 -0.00001672 0.00007612 0.00014818 +H -3.26660779 -0.34946357 0.72190171 84 0.00014198 -0.00008418 -0.00018845 +H -3.71918874 1.27278706 1.28821031 84 0.00008436 0.00005031 -0.00006131 +H -3.00101615 0.10532842 2.41892185 84 0.00014871 0.00000024 0.00000117 +H -4.65300603 -0.14442957 1.81417080 84 -0.00014660 -0.00005571 0.00000256 +10 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00685305 ediff_cc=-0.00077344 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.55958645 -1.86694496 -1.47079779 6 -0.00204292 -0.00156861 -0.00120194 +H -0.22093919 -1.74739363 -2.21937094 6 -0.00087874 0.00102879 -0.00039311 +H 1.39280913 -2.41913251 -1.90063254 6 0.00132458 -0.00035442 -0.00050349 +H 0.16335097 -2.41411843 -0.61786288 6 -0.00016498 0.00166444 0.00223986 +H 0.90314948 -0.88718444 -1.14534937 6 -0.00005112 0.00451482 0.00447157 +C -0.55958645 1.86694496 1.47079779 107 -0.00147305 -0.00121429 0.00341671 +H 0.06815712 1.67304273 0.60350884 107 0.00146324 -0.00244476 -0.00483178 +H -1.09397959 0.95875793 1.74204986 107 0.00059495 -0.00291421 -0.00234209 +H -1.27507648 2.65130395 1.23257967 107 -0.00001880 0.00073559 -0.00139053 +H 0.06247941 2.18462608 2.30505277 107 0.00124682 0.00055266 0.00053478 +10 +Lattice="26.26506 0.0 0.0 0.0 26.26514 0.0 0.0 0.0 26.26507" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00639413 ediff_cc=-0.00071891 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 2.53214877 0.21079088 -0.14313150 31 0.00225650 -0.00435391 -0.00061597 +H 2.41994444 -0.57935908 -0.88275587 31 -0.00102593 -0.00086694 -0.00105209 +H 1.55130637 0.50578517 0.22413297 31 -0.00652082 0.00418245 0.00095940 +H 3.02136178 1.06858409 -0.60016998 31 -0.00166994 0.00113431 0.00014071 +H 3.13593234 -0.15173634 0.68626688 31 0.00019184 -0.00025768 0.00102191 +C -2.53214877 -0.21079088 0.14313150 171 -0.00267637 0.00358838 -0.00120820 +H -2.60713552 0.12465435 -0.88924860 171 0.00132485 0.00027867 -0.00084468 +H -3.07825190 -1.14444569 0.26169202 171 0.00123040 -0.00098535 0.00074747 +H -2.95716997 0.54409025 0.80154427 171 -0.00066467 0.00074578 0.00082542 +H -1.48614276 -0.36746244 0.39855930 171 0.00755409 -0.00346569 0.00002606 +10 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00150011 ediff_cc=-0.00446752 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -1.23282885 0.80176145 -1.18797840 3 -0.02175602 0.02210852 -0.01420235 +H -1.06100157 1.05380397 -0.14419149 3 -0.02902993 0.02445222 -0.03650475 +H -1.70130136 -0.17828656 -1.25257327 3 0.00221252 -0.00804183 0.00809290 +H -0.28281750 0.78535486 -1.71836866 3 0.00992019 -0.00231552 0.01136841 +H -1.88646516 1.54656650 -1.63756366 3 -0.00680105 0.00197040 -0.00592203 +C 1.23282885 -0.80176145 1.18797840 131 -0.00678928 0.01075548 0.02615565 +H 1.68086679 -0.62642218 2.16400454 131 0.01124186 -0.00855307 0.00553889 +H 0.89971086 -1.83559752 1.12221442 131 -0.00353119 -0.00493073 -0.00085084 +H 1.96925958 -0.60780513 0.41068343 131 -0.00153641 0.00629652 -0.00755015 +H 0.38147819 -0.13719641 1.05498417 131 0.04606931 -0.04174200 0.01387434 +10 +Lattice="23.811471 0.0 0.0 0.0 23.811547 0.0 0.0 0.0 23.811476" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.01303637 ediff_cc=-0.00339749 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.78289736 0.91737557 1.53675694 30 0.00346592 -0.01698830 0.00606880 +H 0.27659405 0.88406321 2.49924062 30 0.00092880 0.00397692 0.00843326 +H 0.54194908 0.02101369 0.96899611 30 0.01252949 0.01002351 0.00749721 +H 1.85824720 0.96878470 1.69419842 30 0.00409915 0.00506029 0.00508449 +H 0.45479910 1.79559304 0.98456882 30 -0.00278924 0.00226071 -0.00854928 +C -0.78289736 -0.91737557 -1.53675694 136 -0.01894347 0.00521698 -0.00760986 +H -1.52350554 -1.06174497 -2.32065455 136 -0.00018816 -0.00862308 -0.00567337 +H -1.20376510 -0.29408451 -0.75050201 136 -0.00566525 0.00087104 -0.01352529 +H 0.09641265 -0.43076279 -1.95374351 136 0.00509089 0.00826909 0.00459296 +H -0.50070761 -1.88293380 -1.12215152 136 0.00147190 -0.01006711 0.00368105 +10 +Lattice="25.35783 0.0 0.0 0.0 25.3578 0.0 0.0 0.0 25.35783" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00392221 ediff_cc=-0.00476878 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.33222561 1.63764476 0.78336676 8 -0.00643868 0.01723898 -0.03380661 +H 0.14528769 0.98133418 -0.06409192 8 -0.00105736 0.05264179 0.03065206 +H -0.21859717 2.56665312 0.65107496 8 0.00428751 0.01387667 0.01101798 +H 1.39684874 1.85316070 0.84729385 8 0.00918066 0.00836632 0.00440413 +H 0.00538854 1.14948175 1.69921551 8 -0.00591060 -0.01082798 0.00258962 +C -0.33222561 -1.63764476 -0.78336676 157 0.01593080 -0.05251730 0.00886935 +H 0.47430553 -1.30251608 -0.13443454 157 -0.01233649 -0.03314746 -0.00627509 +H -0.29477209 -2.72090462 -0.87876292 157 -0.00712847 -0.00829584 -0.01481910 +H -0.22011864 -1.18297941 -1.76552623 157 0.00363712 0.00478244 -0.01327918 +H -1.28831723 -1.34415358 -0.35481944 157 -0.00016448 0.00788234 0.01064686 +10 +Lattice="24.80467 0.0 0.0 0.0 24.80475 0.0 0.0 0.0 24.80468" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.01395559 ediff_cc=-0.00155032 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.85252411 -0.10987264 -1.93507510 35 0.00431810 0.00061895 0.00224102 +H 0.70200937 0.78870423 -2.52994093 35 -0.00114526 0.00160086 -0.00219936 +H -0.09174007 -0.64126480 -1.83538509 35 -0.00417973 -0.00029507 0.00409241 +H 1.21960842 0.16555930 -0.94846895 35 -0.00635991 0.00014724 0.00993079 +H 1.58024351 -0.75248930 -2.42643100 35 0.00134353 -0.00149124 -0.00370316 +C -0.85252411 0.10987264 1.93507510 68 -0.00346542 -0.00037082 -0.00338983 +H 0.20415484 0.03201053 2.18265061 68 0.00524224 -0.00242845 0.00034952 +H -1.44761294 -0.04118829 2.83340139 68 0.00040171 0.00071698 0.00454251 +H -1.10925244 -0.64848298 1.19820247 68 0.00373023 -0.00044316 -0.00628362 +H -1.05746029 1.09710169 1.52602112 68 0.00011452 0.00194472 -0.00558030 +10 +Lattice="24.07903 0.0 0.0 0.0 24.079011 0.0 0.0 0.0 24.07904" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00537335 ediff_cc=-0.00048397 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -1.74252716 1.50357231 1.29299629 64 -0.00025613 0.00035604 0.00252687 +H -1.07288934 1.05633959 0.56166769 64 0.00336894 -0.00433907 -0.00559930 +H -2.46364595 2.13956761 0.78348380 64 0.00028561 0.00038644 -0.00089640 +H -1.16451005 2.10095692 1.99526149 64 0.00024623 0.00088523 0.00090476 +H -2.26826871 0.71904080 1.83246310 64 0.00035315 -0.00095934 -0.00002487 +C 1.74252716 -1.50357231 -1.29299629 148 -0.00188181 0.00004726 -0.00267702 +H 1.63812049 -0.75936231 -0.50602103 148 0.00037848 0.00324204 0.00523422 +H 0.76015090 -1.75312718 -1.68890387 148 -0.00194967 -0.00089784 -0.00068926 +H 2.20775810 -2.39911888 -0.88594012 148 -0.00060689 0.00036610 0.00142261 +H 2.36412732 -1.10272901 -2.09113941 148 0.00006206 0.00091314 -0.00020158 +10 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.01377475 ediff_cc=-0.00158494 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -1.78759503 1.04422862 0.59736400 55 0.00330707 0.00402836 -0.00438205 +H -1.66236182 0.25100577 1.33154448 55 0.00071271 -0.00415031 0.00393200 +H -2.07751161 1.96338002 1.10237388 55 -0.00248396 0.00079022 0.00300850 +H -2.56120152 0.76153086 -0.11362602 55 -0.00125131 -0.00191055 -0.00110050 +H -0.84932917 1.20102179 0.06918765 55 0.00807691 -0.00436714 -0.00391142 +C 1.78759503 -1.04422862 -0.59736400 77 -0.00381323 -0.00120652 0.00265878 +H 2.51098353 -1.84447813 -0.45515161 77 0.00400594 -0.00027562 -0.00168527 +H 2.30318081 -0.08608276 -0.60338345 77 0.00315872 0.00444066 0.00123688 +H 1.06351107 -1.06135164 0.21463759 77 -0.00743667 0.00297492 0.00196960 +H 1.27268075 -1.18500193 -1.54548660 77 -0.00427622 -0.00032401 -0.00172648 +10 +Lattice="24.63702 0.0 0.0 0.0 24.637 0.0 0.0 0.0 24.63703" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00467786 ediff_cc=-0.00035161 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.42505561 -0.11913221 2.61812790 20 0.00133772 -0.00192742 -0.00054261 +H -0.25431022 0.77883716 2.02780003 20 -0.00047490 0.00295898 -0.00206418 +H -0.40655542 -0.99046160 1.96662628 20 0.00002509 -0.00133987 -0.00258762 +H -1.39450165 -0.05248913 3.10732077 20 -0.00053967 0.00078892 -0.00059924 +H 0.35530081 -0.21230935 3.37066599 20 0.00072275 0.00016111 0.00038810 +C 0.42505561 0.11913221 -2.61812790 25 -0.00027715 -0.00010896 -0.00060070 +H -0.01830481 0.96078141 -3.14634583 25 -0.00058590 0.00041526 -0.00050814 +H 0.67466558 0.41916160 -1.60241707 25 -0.00004069 -0.00046973 0.00587814 +H 1.32848774 -0.19824162 -3.13493888 25 0.00079438 -0.00006580 -0.00021149 +H -0.28458419 -0.70519963 -2.58878520 25 -0.00096161 -0.00041247 0.00084769 +10 +Lattice="23.436278 0.0 0.0 0.0 23.436354 0.0 0.0 0.0 23.436283" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=0.02985888 ediff_cc=-0.00840287 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -1.55075508 -0.23684779 -0.26258011 136 -0.15926509 -0.05144194 -0.04887675 +H -1.04094572 -1.13366332 0.08357379 136 -0.02275543 0.02376555 -0.00756612 +H -2.57728749 -0.48236704 -0.52703513 136 -0.02634358 0.00083801 -0.00236908 +H -1.03597723 0.15882817 -1.13576915 136 -0.00605077 -0.00713513 0.01755009 +H -1.54878643 0.50985788 0.52888660 136 -0.03320588 -0.01424600 -0.01229786 +C 1.55075508 0.23684779 0.26258011 159 0.10789185 0.06010690 0.08457789 +H 1.59427625 0.52333378 -0.78626386 159 -0.00164012 0.00198407 -0.00447688 +H 0.71070513 0.73674522 0.74053967 159 0.10027617 -0.02268427 -0.01673114 +H 2.47526937 0.52837260 0.75685132 159 0.03496773 -0.00467036 -0.01266473 +H 1.42276956 -0.84099013 0.33916989 159 0.00612510 0.01348319 0.00285459 +10 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00023268 ediff_cc=-3e-06 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 2.81138361 2.32613536 -2.04828359 9 -0.00003972 -0.00003578 0.00002848 +H 2.85803437 1.49064766 -1.35269718 9 -0.00009365 -0.00017377 0.00006539 +H 3.79377472 2.48773781 -2.48746579 9 0.00010975 0.00005519 -0.00004057 +H 2.49945349 3.22322399 -1.51727488 9 -0.00001806 0.00013858 0.00004243 +H 2.09432185 2.10295696 -2.83569650 9 -0.00008074 -0.00007273 -0.00000948 +C -2.81138361 -2.32613536 2.04828359 140 0.00003708 0.00005188 -0.00003308 +H -3.61602430 -2.53574354 2.75017010 140 -0.00006747 -0.00005238 0.00008974 +H -3.17004949 -2.47168757 1.03131691 140 0.00001428 0.00004036 -0.00008916 +H -1.97874495 -3.00020310 2.23918672 140 0.00008237 -0.00011858 0.00003169 +H -2.48065318 -1.29694471 2.17243563 140 0.00005619 0.00016721 -0.00008549 +10 +Lattice="24.5116 0.0 0.0 0.0 24.51157 0.0 0.0 0.0 24.5116" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.01745468 ediff_cc=-0.00304299 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 1.10636783 -0.46552374 1.48605252 112 0.01569917 -0.01154268 -0.00032512 +H 1.78443222 -1.03321170 2.11992249 112 0.00173943 0.00102936 0.01032512 +H 1.34702272 0.59337609 1.55439086 112 0.00054599 0.00769948 -0.00415147 +H 0.08188100 -0.62656475 1.81553744 112 -0.00592626 -0.00586718 -0.00073038 +H 1.21213539 -0.79564556 0.45470244 112 -0.00853378 0.00291738 -0.00127234 +C -1.10636783 0.46552374 -1.48605252 116 -0.01390072 0.01115364 0.00678434 +H -1.44688298 -0.54305383 -1.71116705 116 -0.00199090 -0.00699572 0.00055948 +H -0.09465154 0.59940593 -1.86335958 116 0.00737011 0.00333545 0.00391029 +H -1.11504494 0.61928482 -0.40893928 116 0.00802273 -0.00138746 -0.00410072 +H -1.76881833 1.18640901 -1.96069514 116 -0.00302577 -0.00034227 -0.01099917 +10 +Lattice="25.95067 0.0 0.0 0.0 25.95075 0.0 0.0 0.0 25.95068" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=0.05916033 ediff_cc=-0.00970998 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.50703717 -1.48461905 -0.28147405 121 0.12392508 -0.16487809 -0.09498748 +H 0.96872554 -2.38209719 -0.68799145 121 -0.00321426 -0.04439216 0.01388901 +H 0.55016718 -1.51498662 0.80534043 121 0.00495997 -0.00358289 -0.00203881 +H -0.53156055 -1.43403066 -0.60193900 121 0.00772471 0.00726571 0.00501922 +H 1.04073865 -0.60734876 -0.64125428 121 0.01265168 -0.11620324 0.01883982 +C -0.50703717 1.48461905 0.28147405 200 -0.03914762 0.11724591 -0.00099456 +H -1.56732964 1.65228685 0.45900265 200 -0.01684989 0.02889112 0.00846139 +H -0.11012167 0.82588521 1.05119717 200 -0.02449139 0.04420692 -0.03654218 +H 0.02048805 2.43584379 0.31087617 200 -0.01526012 0.03639693 0.01199662 +H -0.37108161 1.02451225 -0.69510194 200 -0.05029819 0.09504981 0.07635698 +10 +Lattice="24.80467 0.0 0.0 0.0 24.80475 0.0 0.0 0.0 24.80468" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00416207 ediff_cc=-0.00030896 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.36572005 1.63299591 2.12719975 82 0.00318072 -0.00021098 -0.00098816 +H -0.43869539 1.34776609 1.45231401 82 -0.00331475 -0.00221490 -0.00188149 +H 0.89257125 2.49369593 1.72022936 82 0.00041691 0.00086831 -0.00019693 +H 1.05925863 0.80173913 2.23666280 82 0.00003506 -0.00129722 -0.00078866 +H -0.05015504 1.88880730 3.09952038 82 -0.00112054 0.00007036 -0.00007702 +C -0.36572005 -1.63299591 -2.12719975 180 -0.00107363 -0.00134305 0.00010305 +H 0.63889389 -2.04115807 -2.21709191 180 0.00058307 0.00064696 0.00059469 +H -0.31898806 -0.65606083 -1.65035458 180 0.00208377 0.00391555 0.00327059 +H -0.97641103 -2.30200482 -1.52432200 180 -0.00039523 -0.00055767 0.00069790 +H -0.80642463 -1.53275992 -3.11698089 180 -0.00039543 0.00012263 -0.00073399 +10 +Lattice="26.81926 0.0 0.0 0.0 26.81934 0.0 0.0 0.0 26.81927" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00660125 ediff_cc=-0.00061982 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.16555529 -2.43767016 -0.52863463 8 -0.00256697 -0.00060755 -0.00001844 +H 0.44455605 -1.66086406 -0.07230475 8 0.00405349 0.00616002 0.00016933 +H -0.15557853 -2.31822218 -1.61009487 8 0.00042920 0.00205833 0.00008380 +H -1.18763729 -2.35700563 -0.16426803 8 -0.00186557 0.00042323 0.00029297 +H 0.23638496 -3.41457883 -0.26792451 8 0.00053472 -0.00080251 0.00100335 +C 0.16555529 2.43767016 0.52863463 185 0.00143284 0.00111742 -0.00200280 +H 0.01869302 1.43457320 0.92376294 185 -0.00343341 -0.00666828 0.00073125 +H 0.13246033 3.15720623 1.34418181 185 0.00047947 0.00017855 0.00134516 +H -0.62191182 2.66440086 -0.18722532 185 -0.00046939 -0.00207470 -0.00051689 +H 1.13292600 2.49455398 0.03379228 185 0.00140554 0.00021555 -0.00108771 +10 +Lattice="24.32968 0.0 0.0 0.0 24.32975 0.0 0.0 0.0 24.329684" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00570746 ediff_cc=-0.00049824 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 2.40587690 0.30288106 -0.85460448 20 0.00066439 -0.00256332 0.00358046 +H 2.34933473 0.56255248 0.20054959 20 -0.00172020 0.00016529 0.00147442 +H 1.41398018 0.36643036 -1.29742906 20 -0.00479653 0.00194194 -0.00190666 +H 2.78520094 -0.71166222 -0.95861388 20 0.00035639 -0.00103979 -0.00013289 +H 3.07496743 0.99416224 -1.36292457 20 -0.00080657 0.00063093 -0.00124029 +C -2.40587690 -0.30288106 0.85460448 48 -0.00151414 0.00136802 0.00025879 +H -2.61143837 -1.19358104 1.44484261 48 0.00048317 -0.00091934 -0.00017874 +H -1.56037186 -0.49129551 0.19609725 48 0.00738924 -0.00077459 -0.00151322 +H -2.17046292 0.52610651 1.51895083 48 0.00123431 0.00087339 -0.00005909 +H -3.28113714 -0.05272257 0.25855155 48 -0.00129006 0.00031745 -0.00028276 +10 +Lattice="25.20488 0.0 0.0 0.0 25.20495 0.0 0.0 0.0 25.20488" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.01317865 ediff_cc=-0.00175781 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 1.15830286 0.34257308 1.83613518 114 -0.00123895 -0.00016615 -0.00121545 +H 0.59187359 1.09433592 2.38197710 114 -0.00071795 0.00258062 0.00309557 +H 2.18492283 0.68107556 1.71229352 114 0.00168037 0.00129330 0.00043912 +H 0.70703469 0.18763825 0.85824129 114 -0.00094615 -0.00387558 -0.01048188 +H 1.14932993 -0.59273221 2.39200864 114 -0.00037155 -0.00187197 0.00150085 +C -1.15830286 -0.34257308 -1.83613518 177 0.00555902 0.00028154 0.00082458 +H -2.07026583 -0.47278185 -2.41514168 177 -0.00140640 0.00006875 -0.00000011 +H -1.39417013 0.14587365 -0.89291816 177 -0.00731620 0.00356239 0.00480001 +H -0.45702749 0.27167155 -2.39724622 177 0.00284308 0.00296245 -0.00141841 +H -0.71172280 -1.31505566 -1.63925986 177 0.00191472 -0.00483533 0.00245573 +10 +Lattice="25.24505 0.0 0.0 0.0 25.24502 0.0 0.0 0.0 25.24505" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00557386 ediff_cc=-0.00424234 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.65729274 -0.18466732 1.81701247 35 -0.00646997 -0.01231683 0.01431926 +H 1.33787405 -0.97359944 2.13075796 35 0.00549616 -0.00135734 0.00640315 +H 1.20993213 0.57273377 1.26470127 35 -0.00432946 -0.00207535 -0.01102535 +H 0.19833774 0.26830407 2.69352061 35 0.00103387 0.00037847 0.00758719 +H -0.11699818 -0.60600671 1.17904482 35 0.01653454 0.01515436 0.02661488 +C -0.65729274 0.18466732 -1.81701247 94 -0.00868957 -0.00083447 -0.01466626 +H -0.71237744 -0.63435686 -1.10270378 94 0.00165156 0.00893146 -0.02822159 +H -0.10798570 -0.13932727 -2.69872109 94 -0.00079227 -0.00246953 -0.00626300 +H -0.14544936 1.02979486 -1.36108687 94 0.00015199 -0.00679184 0.01159880 +H -1.66328274 0.48258380 -2.10556340 94 -0.00458684 0.00138108 -0.00634710 +10 +Lattice="23.775073 0.0 0.0 0.0 23.775149 0.0 0.0 0.0 23.775078" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.01238411 ediff_cc=-0.00185211 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -1.25335528 1.10886938 1.46534127 88 -0.00148627 0.00076972 -0.00163210 +H -2.33691850 1.07420522 1.56217716 88 -0.00136526 -0.00142198 -0.00090360 +H -0.84057246 1.75453110 2.23774600 88 0.00261348 -0.00041030 0.00002481 +H -0.98902877 1.50101669 0.48542766 88 0.00166030 0.00443080 -0.00607696 +H -0.84724850 0.10553432 1.57608558 88 0.00188324 -0.00694053 0.00534550 +C 1.25335528 -1.10886938 -1.46534127 125 -0.00178249 -0.00189989 0.00153089 +H 2.15305159 -1.40746623 -0.93156699 125 0.00255787 -0.00009118 0.00061624 +H 0.80062558 -1.98259422 -1.92959722 125 -0.00009705 -0.00181580 -0.00210624 +H 1.51112462 -0.38264081 -2.23346649 125 0.00110444 0.00152503 -0.00183520 +H 0.54800592 -0.66340155 -0.76675815 125 -0.00508828 0.00585410 0.00503667 +10 +Lattice="24.70042 0.0 0.0 0.0 24.70039 0.0 0.0 0.0 24.70042" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=0.02651045 ediff_cc=-0.00816619 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -1.16397889 -1.08994546 -0.05626756 1 -0.10945471 -0.06528762 -0.05827379 +H -1.09956760 -1.33442745 1.00207134 1 0.00301495 -0.00267341 0.01441543 +H -0.21566307 -1.31663329 -0.53925957 1 -0.04044372 0.00661504 0.00725785 +H -1.38539839 -0.03078533 -0.17102571 1 -0.01734295 -0.06924856 -0.00626583 +H -1.95526919 -1.67788885 -0.51685629 1 -0.01842909 -0.02908401 0.01533474 +C 1.16397889 1.08994546 0.05626756 2 0.10320603 0.13145616 0.02833995 +H 1.71771290 0.15807385 -0.03865616 2 -0.00002679 0.00919276 0.00538160 +H 0.49192986 1.02718177 0.90971647 2 0.03244591 0.00582951 -0.01754499 +H 0.58542095 1.26188488 -0.84910164 2 0.01977658 0.00287466 0.01277147 +H 1.86085184 1.91259195 0.20308685 2 0.02725377 0.01032547 -0.00141643 +10 +Lattice="24.76862 0.0 0.0 0.0 24.7686 0.0 0.0 0.0 24.76862" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.01249135 ediff_cc=-0.0013057 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -2.01710688 -0.51517450 0.83976768 3 0.00531108 -0.00303267 -0.00326083 +H -1.62454902 -1.45823894 1.21459120 3 0.00220390 -0.00222166 0.00027983 +H -1.81722411 -0.43750017 -0.22699202 3 0.00254220 0.00041063 -0.00615669 +H -1.53577828 0.31043725 1.36003254 3 0.00103557 0.00637092 0.00436627 +H -3.09082655 -0.47539612 1.01143898 3 -0.00095446 0.00180927 0.00132258 +C 2.01710688 0.51517450 -0.83976768 90 -0.00046618 0.00013539 0.00169070 +H 1.68756039 0.74316946 -1.85136765 90 -0.00078449 0.00102443 -0.00256525 +H 2.65138170 1.32045122 -0.47477729 90 0.00234014 0.00177746 -0.00086949 +H 2.57940409 -0.41639732 -0.84278945 90 0.00068783 -0.00163535 0.00011071 +H 1.15020518 0.41344986 -0.19013631 90 -0.01191559 -0.00463840 0.00508218 +10 +Lattice="24.54007 0.0 0.0 0.0 24.54014 0.0 0.0 0.0 24.54007" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.0067376 ediff_cc=-0.00052802 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.75908572 0.40508409 -2.25944106 75 -0.00244230 0.00084797 0.00009246 +H 1.31135999 -0.09126478 -1.46407285 75 0.00046216 -0.00083131 0.00460984 +H 1.43960640 0.65924632 -3.06953331 75 0.00150000 -0.00022223 -0.00126394 +H 0.30185513 1.31309381 -1.87153617 75 -0.00084976 -0.00019756 0.00334097 +H -0.01645412 -0.26064083 -2.63262190 75 -0.00106302 -0.00114638 0.00063867 +C -0.75908572 -0.40508409 2.25944106 175 -0.00111296 0.00122643 -0.00056035 +H 0.07368156 -0.82462232 1.69867592 175 0.00194139 -0.00024031 -0.00508341 +H -0.85356498 -0.92398535 3.21115405 175 0.00009579 -0.00068649 0.00180884 +H -1.67764508 -0.52449641 1.68846725 175 0.00048841 -0.00014476 -0.00278590 +H -0.57886344 0.65279226 2.43944247 175 0.00098030 0.00139465 -0.00079719 +10 +Lattice="23.583617 0.0 0.0 0.0 23.583593 0.0 0.0 0.0 23.583622" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00683843 ediff_cc=-0.00463469 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.21919793 -0.03528106 -1.82170509 5 0.00247106 0.02773199 -0.01260108 +H 1.21572366 -0.33116081 -2.14322061 5 0.00670147 -0.00240053 -0.00807736 +H -0.33482840 -0.91535000 -1.50148667 5 -0.00392826 0.00226098 0.01562312 +H -0.30268393 0.44047077 -2.64953739 5 0.00172490 -0.00454285 -0.01524115 +H 0.29855680 0.66489224 -0.99257569 5 0.00169225 -0.02666799 -0.03901353 +C -0.21919793 0.03528106 1.82170509 144 0.01106014 0.00467578 0.04131570 +H 0.62540215 -0.53680974 1.44311721 144 -0.00083982 0.00411157 -0.00873831 +H -0.07033814 0.24496278 2.87879850 144 -0.00576295 -0.00092182 0.01109141 +H -1.13407718 -0.53914452 1.69116974 144 -0.00571467 0.00024390 -0.01058103 +H -0.29770779 0.97195062 1.27357455 144 -0.00740414 -0.00449100 0.02622220 +10 +Lattice="25.63566 0.0 0.0 0.0 25.63574 0.0 0.0 0.0 25.63567" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.01019497 ediff_cc=-0.0009195 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 0.04447787 2.30117938 0.09436362 58 -0.00298167 -0.00398275 -0.00270640 +H -0.97169406 2.14259670 0.44966888 58 -0.00090891 -0.00316977 0.00063474 +H 0.26791828 3.36619057 0.09769369 58 0.00216949 0.00118579 0.00071096 +H 0.13940672 1.91359263 -0.91795028 58 -0.00077341 -0.00321380 -0.00359896 +H 0.74248562 1.78244018 0.74831418 58 0.00323778 -0.00182754 0.00514054 +C -0.04447787 -2.30117938 -0.09436362 119 0.00052099 -0.00033029 0.00024588 +H -1.11622791 -2.12195992 -0.15101589 119 -0.00114492 0.00297651 0.00025913 +H 0.16768285 -2.97237433 0.73538867 119 0.00012335 -0.00224730 0.00095182 +H 0.47341373 -1.35693817 0.06139615 119 -0.00093352 0.01208315 -0.00020693 +H 0.29750183 -2.75324002 -1.02286708 119 0.00069079 -0.00147401 -0.00143083 +10 +Lattice="23.557638 0.0 0.0 0.0 23.557614 0.0 0.0 0.0 23.557643" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=0.00181904 ediff_cc=-0.0063481 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -1.44347071 0.78935675 -0.30613157 1 -0.05264557 0.03312346 -0.05065966 +H -1.12075463 -0.08448938 -0.86854674 1 -0.02205464 0.04511588 0.00748663 +H -0.58536019 1.42670800 -0.10226373 1 -0.00577965 -0.01241845 -0.00944249 +H -1.89035910 0.47116406 0.63362992 1 -0.00131356 -0.00755226 0.01001492 +H -2.17738537 1.34416212 -0.88758132 1 -0.02146885 0.01007947 0.00718165 +C 1.44347071 -0.78935675 0.30613157 2 0.07150227 -0.05763590 0.02733324 +H 1.01761929 -0.30828672 1.18438406 2 -0.00850177 -0.00660588 -0.00927325 +H 2.29194616 -1.40216096 0.60382951 2 0.01782314 -0.00489467 0.00182798 +H 1.77447908 -0.02952947 -0.39897224 2 -0.00698821 0.00150991 -0.00553409 +H 0.68986187 -1.41742630 -0.16466792 2 0.02942683 -0.00072152 0.02106503 +10 +Lattice="24.51802 0.0 0.0 0.0 24.51799 0.0 0.0 0.0 24.51802" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.0068392 ediff_cc=-0.00055565 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -1.95364732 -1.52441829 0.09484796 60 0.00288681 -0.00113499 0.00254847 +H -1.84824435 -0.44851985 -0.02864931 60 0.00209181 0.00509321 -0.00267928 +H -2.14429944 -1.75241108 1.14157127 60 -0.00071336 -0.00077039 0.00149460 +H -1.03709018 -2.01745055 -0.22263588 60 0.00281438 0.00123371 -0.00085978 +H -2.78493079 -1.87931619 -0.51091876 60 -0.00099354 0.00068767 -0.00046947 +C 1.95364732 1.52441829 -0.09484796 120 -0.00080937 0.00041182 -0.00134396 +H 1.59905546 2.13305287 -0.92416999 120 -0.00015270 0.00069114 -0.00154332 +H 2.62078755 2.11532636 0.52942986 120 0.00062271 0.00090042 0.00066210 +H 2.48983435 0.66050239 -0.48225719 120 -0.00079742 -0.00160960 -0.00019791 +H 1.10492664 1.18884056 0.49762999 120 -0.00494929 -0.00550306 0.00238853 +10 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00120988 ediff_cc=-6.092e-05 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -1.45636191 2.56742084 -1.40125097 151 -0.00013314 0.00028827 -0.00026625 +H -1.93787258 2.55122005 -2.37691009 151 -0.00016484 0.00004638 -0.00033524 +H -2.21456899 2.63478950 -0.62365978 151 0.00009192 -0.00023263 0.00026769 +H -0.79424318 3.42858054 -1.33780177 151 0.00017020 0.00021798 0.00005597 +H -0.87881042 1.65512652 -1.26660850 151 0.00053879 -0.00127853 0.00085794 +C 1.45636191 -2.56742084 1.40125097 158 -0.00067250 0.00033519 0.00062004 +H 0.37770200 -2.70317963 1.44643269 158 -0.00053574 -0.00003608 0.00010320 +H 1.94414386 -3.54001439 1.38868466 158 0.00011032 -0.00010326 -0.00038534 +H 1.78816956 -2.00652205 2.27265006 158 -0.00002613 0.00028824 -0.00004619 +H 1.71550350 -2.01999103 0.49728399 158 0.00062112 0.00047444 -0.00087181 +10 +Lattice="24.12748 0.0 0.0 0.0 24.127555 0.0 0.0 0.0 24.127484" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=0.0450298 ediff_cc=-0.00877784 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 1.44897581 0.24768142 -0.62548090 1 0.14321387 0.04080523 0.02918123 +H 0.80742612 0.93534086 -1.17271636 1 0.00067099 -0.00122036 0.01123733 +H 2.48134243 0.58527417 -0.69038383 1 0.02235237 -0.00272553 -0.03559743 +H 1.36510869 -0.74774912 -1.05680793 1 -0.00485518 -0.00967824 0.00288163 +H 1.14205014 0.21783563 0.41800866 1 0.11603408 0.01867462 -0.12725575 +C -1.44897581 -0.24768142 0.62548090 2 -0.15480238 -0.02026986 0.09178222 +H -2.39588289 -0.39300168 1.14144714 2 -0.02856643 -0.00799696 -0.00121868 +H -0.66664227 -0.04385183 1.35376900 2 -0.12023676 -0.01968465 0.00852129 +H -1.53462837 0.59318800 -0.05973965 2 0.01006628 -0.00526165 0.01565386 +H -1.19874972 -1.14706016 0.06651947 2 0.01612311 0.00735741 0.00481429 +10 +Lattice="23.583617 0.0 0.0 0.0 23.583593 0.0 0.0 0.0 23.583622" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=0.06974105 ediff_cc=-0.0100174 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.81181885 -0.35446140 -1.35596393 39 -0.12028749 -0.12062857 -0.09629623 +H 0.26578736 -0.37738466 -1.50505959 39 -0.06494382 -0.01979030 -0.04770123 +H -1.28542504 -1.07328932 -2.02154091 39 -0.01611284 0.01334388 -0.04564589 +H -1.18698703 0.64343117 -1.57380585 39 0.00136685 0.02108935 0.00288699 +H -1.04067427 -0.61060281 -0.32349654 39 -0.00866258 -0.02296715 -0.11427133 +C 0.81181885 0.35446140 1.35596393 163 0.13096432 0.06264547 0.05777689 +H -0.21255914 0.71835624 1.30922119 163 0.04456765 0.01764175 0.00535967 +H 0.86603758 -0.48947747 2.04066723 163 0.00445499 -0.01223533 0.02279343 +H 1.46383511 1.15069067 1.70936451 163 0.01100949 0.00152256 0.04835008 +H 1.12998542 0.03825259 0.36460280 163 0.01764338 0.05937830 0.16674762 +10 +Lattice="24.66542 0.0 0.0 0.0 24.6654 0.0 0.0 0.0 24.66543" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.01610256 ediff_cc=-0.00256331 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 1.23839524 0.83690935 -1.29711427 17 0.00743951 -0.00365972 -0.00533977 +H 2.02319957 1.01955664 -2.02829627 17 0.00293444 0.00575951 -0.00352422 +H 0.40071318 1.50408376 -1.48987460 17 -0.00761259 -0.00010535 -0.00097398 +H 1.62505036 1.01992662 -0.29663509 17 -0.00066514 -0.00537057 0.00702736 +H 0.90457345 -0.19585561 -1.37362643 17 -0.00404302 0.00234619 0.00393941 +C -1.23839524 -0.83690935 1.29711427 183 -0.00384111 0.00306300 0.00387413 +H -1.00609138 0.20979156 1.11164256 183 0.00841965 0.00065623 -0.00980720 +H -1.08989215 -1.06003256 2.35167486 183 -0.00225194 -0.00405150 0.00457472 +H -0.58328909 -1.46560574 0.69751197 183 0.00448205 0.00375977 -0.00101095 +H -2.27447854 -1.03179068 1.02743972 183 -0.00486186 -0.00239761 0.00124049 +10 +Lattice="23.057867 0.0 0.0 0.0 23.057943 0.0 0.0 0.0 23.057872" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=0.024382 ediff_cc=-0.007642 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 1.04791088 1.30021665 0.32912806 1 0.05565034 0.06964699 0.06306392 +H 1.57512901 2.00009440 0.97414898 1 0.01658933 0.02120711 -0.00773309 +H -0.02437217 1.40259392 0.48271655 1 0.06475319 0.03256437 0.03250930 +H 1.35342762 0.28409922 0.57012894 1 -0.01585789 0.03022272 0.00521338 +H 1.28743600 1.51403296 -0.71045915 1 -0.00289208 -0.00365337 -0.01621064 +C -1.04791088 -1.30021665 -0.32912806 2 -0.06531691 -0.01467899 -0.05279215 +H -1.10696208 -0.21796443 -0.42444931 2 -0.01987604 -0.10821484 -0.02877010 +H -1.54254824 -1.76665578 -1.17862619 2 -0.01271394 -0.02801366 0.00345486 +H -1.53821337 -1.61053506 0.59127301 2 -0.00715633 -0.00763690 0.01152273 +H -0.00391984 -1.60574132 -0.30473284 2 -0.01317964 0.00855654 -0.01025827 +10 +Lattice="24.83659 0.0 0.0 0.0 24.83656 0.0 0.0 0.0 24.83649" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.01021441 ediff_cc=-0.00387705 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -1.16765502 1.48851713 0.44560389 52 0.00283601 -0.01628652 0.01663481 +H -1.61439077 1.59769865 -0.54042960 52 -0.00274218 0.00170321 -0.00735416 +H -0.57599778 0.57594741 0.47669917 52 -0.01798698 0.02665691 0.00916392 +H -1.95363375 1.43688192 1.19618745 52 -0.00729192 0.00874294 0.00154201 +H -0.52657296 2.34351571 0.65003303 52 0.00103676 0.00741372 0.00009035 +C 1.16765502 -1.48851713 -0.44560389 194 0.00898827 -0.01510289 -0.01514736 +H 0.85846432 -2.15175263 0.35957028 194 -0.00367815 -0.00533906 0.00708077 +H 0.29194170 -1.16069938 -1.00191642 194 0.00861819 -0.00666997 -0.01005576 +H 1.84365733 -2.01895154 -1.11303488 194 0.00488774 -0.00662421 0.00170694 +H 1.67650708 -0.62268981 -0.02708419 194 0.00533222 0.00550589 -0.00366152 +10 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.0142545 ediff_cc=-0.00207567 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 1.57973987 0.79624029 -1.08144894 110 -0.00047111 0.00629880 -0.00036219 +H 0.91517890 0.40034516 -1.84676609 110 -0.00457101 -0.00418036 -0.00206421 +H 0.98914988 1.24015996 -0.28253859 110 0.00148254 -0.00102034 0.00615417 +H 2.22594944 1.55451277 -1.51910283 110 0.00299854 0.00135234 -0.00309814 +H 2.18865769 -0.00998136 -0.67738825 110 -0.00253927 -0.00336018 0.00393410 +C -1.57973987 -0.79624029 1.08144894 187 -0.00226328 0.00317227 0.00001428 +H -2.37457457 -1.45174032 0.73128813 187 -0.00367928 -0.00175276 0.00114994 +H -1.37770956 -0.03632113 0.32826398 187 0.00508762 -0.00271497 -0.00556098 +H -0.67896646 -1.38005214 1.25761299 187 0.00707243 0.00248112 -0.00470609 +H -1.88763820 -0.31562256 2.00787681 187 -0.00311718 -0.00027593 0.00453910 +10 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00155441 ediff_cc=-6.997e-05 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -1.56555284 -2.52617066 -0.81941108 192 0.00025240 0.00008278 0.00021504 +H -1.66904727 -1.47047917 -1.06185580 192 0.00070897 0.00116929 0.00019388 +H -1.98908202 -2.71548062 0.16483000 192 -0.00030656 -0.00005550 0.00038755 +H -0.51157926 -2.79655733 -0.81884634 192 0.00051914 0.00046672 -0.00004758 +H -2.09247824 -3.12214098 -1.56174763 192 -0.00032844 -0.00039060 -0.00020571 +C 1.56555284 2.52617066 0.81941108 198 0.00014166 -0.00067086 0.00027043 +H 2.45430363 2.23476593 0.26341370 198 0.00013023 -0.00017758 -0.00028324 +H 1.77244349 3.43247671 1.38491080 198 -0.00000367 0.00053158 0.00005712 +H 1.28762792 1.72716481 1.50375144 198 -0.00051832 -0.00092743 -0.00010043 +H 0.74781175 2.71029976 0.12559294 198 -0.00059541 -0.00002836 -0.00048703 +10 +Lattice="24.6876 0.0 0.0 0.0 24.68758 0.0 0.0 0.0 24.6876" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00967276 ediff_cc=-0.0010017 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -1.56376196 -1.39524574 -1.09531475 53 0.00185435 -0.00014105 0.00084937 +H -1.48325570 -0.38796532 -1.49883357 53 -0.00110363 0.00530614 -0.00221989 +H -0.72628450 -1.58642883 -0.42749048 53 0.00473124 -0.00066783 0.00567983 +H -1.54860377 -2.11525407 -1.91109180 53 0.00080746 0.00005117 -0.00153890 +H -2.49675574 -1.49157174 -0.54384314 53 0.00024100 0.00161902 0.00132091 +C 1.56376196 1.39524574 1.09531475 74 -0.00012181 0.00060855 -0.00008774 +H 2.38003277 1.99796832 0.70246097 74 0.00183996 0.00039527 0.00001082 +H 0.90287491 2.02290277 1.68964403 74 -0.00148567 -0.00021303 0.00047608 +H 1.96740422 0.60057723 1.71939259 74 0.00100551 -0.00155954 0.00153602 +H 1.00468657 0.95953464 0.26978609 74 -0.00776840 -0.00539872 -0.00602650 +10 +Lattice="23.559983 0.0 0.0 0.0 23.559959 0.0 0.0 0.0 23.559888" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=0.04699256 ediff_cc=-0.00891778 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 1.26902314 0.04203097 -0.93969791 76 0.15146301 0.05333148 -0.08959730 +H 1.41912380 0.24040582 0.11960177 76 0.04037170 -0.01498237 -0.07247386 +H 2.13866924 0.38101166 -1.49898609 76 0.02363197 -0.02105279 -0.02820094 +H 0.38505258 0.57337872 -1.28649946 76 0.04970900 -0.01789912 -0.00701360 +H 1.13322340 -1.02664877 -1.09290786 76 -0.00969798 -0.01097851 0.00595198 +C -1.26902314 -0.04203097 0.93969791 92 -0.10767622 0.07980103 0.13387912 +H -0.61598754 0.81689446 0.79909250 92 -0.11929219 -0.05190873 0.06318620 +H -1.98317335 0.17118666 1.73248814 92 -0.03771658 -0.02659495 0.00947299 +H -0.67262573 -0.91026258 1.21263922 92 0.00715889 0.00901062 -0.00568954 +H -1.80428240 -0.24601309 0.01457179 92 0.00204842 0.00127329 -0.00951502 +10 +Lattice="26.26506 0.0 0.0 0.0 26.26514 0.0 0.0 0.0 26.26507" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.0126714 ediff_cc=-0.00114439 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 1.01549915 -0.42707118 1.93782373 84 -0.00055516 -0.00051216 -0.00216640 +H 0.54004903 0.45751247 2.35667280 84 -0.00231820 0.00219269 0.00007461 +H 0.50088783 -0.71714338 1.02403568 84 -0.00685297 0.00223410 -0.01107442 +H 0.96388830 -1.24168449 2.65735532 84 0.00116044 -0.00075191 0.00267966 +H 2.05717143 -0.20699557 1.71320485 84 0.00298402 0.00014716 -0.00018111 +C -1.01549915 0.42707118 -1.93782373 104 0.00207971 0.00028911 0.00591296 +H -0.64610734 -0.57365692 -2.15240935 104 0.00236241 -0.00489209 -0.00245790 +H -1.87331601 0.36195989 -1.27158397 104 -0.00229360 0.00055706 0.00389160 +H -1.31310854 0.91063867 -2.86605757 104 -0.00079422 -0.00116047 -0.00231237 +H -0.22954349 1.00939560 -1.46129657 104 0.00422763 0.00189647 0.00563342 +10 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00742656 ediff_cc=-0.00420347 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -1.49605166 0.12328671 1.16407449 64 -0.03260895 0.00002036 0.01744007 +H -1.51193667 -0.77412958 0.54912556 64 -0.00048700 -0.00413997 -0.00128314 +H -1.24046742 0.98173935 0.54637576 64 -0.01844353 0.01124914 0.01541216 +H -0.75443999 0.00988209 1.95208907 64 0.01211953 0.00056852 -0.00438750 +H -2.47728890 0.27570410 1.60873214 64 -0.00589962 0.00212474 0.00448778 +C 1.49605166 -0.12328671 -1.16407449 148 -0.01716967 0.01213668 -0.00974013 +H 1.87022109 -0.98210763 -0.61070147 148 -0.00063084 -0.00453463 0.00607393 +H 2.17746231 0.71530354 -1.03642969 148 0.00936616 0.00227002 -0.00230662 +H 0.51164724 0.14896786 -0.78904575 148 0.04396428 -0.01742798 -0.01755080 +H 1.42490054 -0.37526153 -2.22012107 148 0.00978963 -0.00226688 -0.00814576 +10 +Lattice="25.22486 0.0 0.0 0.0 25.22494 0.0 0.0 0.0 25.22487" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.01482835 ediff_cc=-0.00283492 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -1.53662280 0.85328405 -0.93364811 118 -0.00813155 -0.00251025 -0.00023293 +H -2.43924396 1.40454988 -0.67801928 118 -0.00390257 0.00512782 -0.00400912 +H -0.66331292 1.45807721 -0.69804783 118 0.00082212 0.00041238 0.00682951 +H -1.54164254 0.62219837 -1.99690161 118 -0.00190294 -0.00045318 -0.00538181 +H -1.50229176 -0.07166405 -0.36162374 118 0.00970536 -0.00024923 0.00183331 +C 1.53662280 -0.85328405 0.93364811 134 0.00938728 0.00359658 -0.00286566 +H 1.62120175 -1.88019135 0.58405664 134 0.00196895 -0.00480939 -0.00172361 +H 2.42408382 -0.59064197 1.50582384 134 0.00439291 -0.00490232 0.00527915 +H 0.65599771 -0.75657163 1.56543021 134 -0.00526110 0.00707713 -0.00069216 +H 1.44515745 -0.18568078 0.07933222 134 -0.00707839 -0.00328951 0.00096334 +10 +Lattice="23.984451 0.0 0.0 0.0 23.984427 0.0 0.0 0.0 23.984456" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=0.0542203 ediff_cc=-0.00946705 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -0.31478393 -1.13007425 -1.08692038 1 -0.08757538 -0.18229212 -0.08512790 +H -0.91084550 -0.24085162 -1.28136716 1 0.00213918 -0.01122765 0.01405547 +H 0.71129487 -0.95534770 -1.40389416 1 0.00654111 -0.01092065 -0.00269009 +H -0.72710062 -1.97125607 -1.64036698 1 0.00909903 -0.01636892 -0.03999224 +H -0.33248445 -1.35288957 -0.02208968 1 0.00371328 -0.03672820 -0.09829661 +C 0.31478393 1.13007425 1.08692038 2 0.03751985 0.08345021 0.07010847 +H 0.82591656 0.89337194 0.15605007 2 -0.02355391 0.03574384 0.07701364 +H 1.02218132 1.07970695 1.91208161 2 0.00756492 0.02699637 0.02550568 +H -0.48728010 0.41375535 1.25260500 2 0.04082302 0.08396399 0.01754317 +H -0.10170606 2.13346275 1.02703120 2 0.00372893 0.02738317 0.02188042 +10 +Lattice="24.017808 0.0 0.0 0.0 24.017784 0.0 0.0 0.0 24.017813" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=0.01994328 ediff_cc=-0.00722135 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 1.14925211 0.98275488 -0.63547531 1 0.11687299 0.04880380 -0.05557877 +H 0.99462546 1.30123070 0.39359671 1 -0.01066138 -0.01687520 0.00305292 +H 1.32201221 -0.09123155 -0.66038178 1 0.04383590 0.06225559 -0.00263039 +H 2.01329276 1.49852238 -1.04879785 1 0.00928855 0.02495314 -0.00529642 +H 0.26710204 1.22199123 -1.22576110 1 -0.00133509 -0.00207056 0.00130995 +C -1.14925211 -0.98275488 0.63547531 2 -0.06043766 -0.09509465 -0.02935490 +H -0.65883249 -0.98477238 -0.33580769 2 -0.08626948 -0.03207373 0.07297570 +H -0.39744669 -1.01436229 1.42142461 2 0.01107842 0.00121138 -0.00577366 +H -1.79602766 -1.85392794 0.71701578 2 -0.02352925 -0.00397823 0.02709098 +H -1.74472563 -0.07773356 0.73903531 2 0.00115700 0.01286848 -0.00579542 +10 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-9.08e-05 ediff_cc=-1.09e-06 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C -2.48792669 3.37633255 -2.56300991 46 -0.00001093 -0.00001639 0.00005948 +H -2.59594979 4.17822146 -1.83723949 46 -0.00000700 0.00004497 0.00003805 +H -1.43129409 3.22327991 -2.77972799 46 0.00009602 0.00000126 -0.00005155 +H -3.00865777 3.64398202 -3.48065020 46 -0.00000459 0.00000357 -0.00004618 +H -2.91214493 2.45977455 -2.15853002 46 -0.00004185 -0.00007214 0.00002918 +C 2.48792669 -3.37633255 2.56300991 186 -0.00000867 -0.00000754 -0.00001752 +H 1.78112906 -3.36354605 3.39001529 186 -0.00003519 0.00002003 0.00004076 +H 2.32382115 -4.26652291 1.95939520 186 -0.00000279 -0.00006189 -0.00003821 +H 3.50326199 -3.38526623 2.95380511 186 0.00005861 -0.00000661 0.00002849 +H 2.34354271 -2.49001907 1.94879997 186 -0.00004362 0.00009470 -0.00004248 +10 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:resid:I:1:force:R:3 energy=-0.00295043 ediff_cc=-0.00012365 cutoff=-1.0 nneightol=1.2 pbc="T T T" +C 2.29467862 1.03989877 -1.14786512 64 -0.00077445 -0.00081140 -0.00016860 +H 1.57126085 1.04349658 -1.96064034 64 -0.00111421 -0.00038302 0.00041901 +H 2.46147105 0.01736594 -0.81529134 64 -0.00063998 -0.00121722 0.00034596 +H 1.91246459 1.63292736 -0.31947588 64 -0.00115680 0.00071386 0.00086670 +H 3.23347096 1.46575815 -1.49600587 64 0.00090919 0.00048839 0.00010107 +C -2.29467862 -1.03989877 1.14786512 107 0.00006883 0.00009687 -0.00011520 +H -1.97423164 -1.88178820 0.53755473 107 0.00082965 -0.00003488 -0.00061507 +H -1.42227874 -0.54422290 1.56883208 107 0.00245201 0.00099679 -0.00094220 +H -2.93240980 -1.39791694 1.95351527 107 -0.00077688 -0.00038944 0.00064725 +H -2.84978724 -0.33564351 0.53155838 107 0.00020263 0.00054002 -0.00053891 diff --git a/reference_data/tests_only/simple_gap_fit_params.json b/reference_data/tests_only/simple_gap_fit_params.json new file mode 100644 index 000000000..34f4cc35e --- /dev/null +++ b/reference_data/tests_only/simple_gap_fit_params.json @@ -0,0 +1,35 @@ +{ + "description": "Simple fit of methane dimer energies, just for testing", + "structure_filename": "../inputs/methane_dimer_sample.xyz", + "units": {"energy": "eV", + "length": "AA"}, + "structure_subset": ":100", + "soap_hypers": { + "soap_type": "PowerSpectrum", + "interaction_cutoff": 7.5, + "cutoff_smooth_width": 0.5, + "cutoff_function_type": "RadialScaling", + "cutoff_function_parameters": { + "rate": 1, + "scale": 4.5, + "exponent": 4 + }, + "max_radial": 4, + "max_angular": 2, + "gaussian_sigma_type": "Constant", + "gaussian_sigma_constant": 0.5, + "radial_basis": "GTO", + "normalize": true, + "compute_gradients": true + }, + "n_sparse": {"1": 20, "6": 10}, + "soap_power": 2, + "atom_energy_baseline": 0, + "energy_delta": 1.0, + "energy_regularizer": 0.01, + "force_regularizer": 0.1, + "energy_parameter_name": "energy", + "force_parameter_name": "force", + "working_directory": "simple_gap_model", + "output_filename": "simple_gap_model.json" +} diff --git a/reference_data/tests_only/simple_gap_model.json b/reference_data/tests_only/simple_gap_model.json new file mode 100644 index 000000000..bce0411e7 --- /dev/null +++ b/reference_data/tests_only/simple_gap_model.json @@ -0,0 +1,5239 @@ +{ + "class_name": "KRR", + "data": {}, + "init_params": { + "X_train": { + "class_name": "SparsePoints", + "data": { + "sparse_points": { + "center_species": [ + 1, + 6 + ], + "counters": [ + [ + 0, + 0 + ], + [ + 1, + 20 + ], + [ + 2, + 0 + ], + [ + 3, + 0 + ], + [ + 4, + 0 + ], + [ + 5, + 0 + ], + [ + 6, + 10 + ], + [ + 7, + 0 + ], + [ + 8, + 0 + ], + [ + 9, + 0 + ], + [ + 10, + 0 + ], + [ + 11, + 0 + ], + [ + 12, + 0 + ], + [ + 13, + 0 + ], + [ + 14, + 0 + ], + [ + 15, + 0 + ], + [ + 16, + 0 + ], + [ + 17, + 0 + ], + [ + 18, + 0 + ], + [ + 19, + 0 + ], + [ + 20, + 0 + ], + [ + 21, + 0 + ], + [ + 22, + 0 + ], + [ + 23, + 0 + ], + [ + 24, + 0 + ], + [ + 25, + 0 + ], + [ + 26, + 0 + ], + [ + 27, + 0 + ], + [ + 28, + 0 + ], + [ + 29, + 0 + ], + [ + 30, + 0 + ], + [ + 31, + 0 + ], + [ + 32, + 0 + ], + [ + 33, + 0 + ], + [ + 34, + 0 + ], + [ + 35, + 0 + ], + [ + 36, + 0 + ], + [ + 37, + 0 + ], + [ + 38, + 0 + ], + [ + 39, + 0 + ], + [ + 40, + 0 + ], + [ + 41, + 0 + ], + [ + 42, + 0 + ], + [ + 43, + 0 + ], + [ + 44, + 0 + ], + [ + 45, + 0 + ], + [ + 46, + 0 + ], + [ + 47, + 0 + ], + [ + 48, + 0 + ], + [ + 49, + 0 + ], + [ + 50, + 0 + ], + [ + 51, + 0 + ], + [ + 52, + 0 + ], + [ + 53, + 0 + ], + [ + 54, + 0 + ], + [ + 55, + 0 + ], + [ + 56, + 0 + ], + [ + 57, + 0 + ], + [ + 58, + 0 + ], + [ + 59, + 0 + ], + [ + 60, + 0 + ], + [ + 61, + 0 + ], + [ + 62, + 0 + ], + [ + 63, + 0 + ], + [ + 64, + 0 + ], + [ + 65, + 0 + ], + [ + 66, + 0 + ], + [ + 67, + 0 + ], + [ + 68, + 0 + ], + [ + 69, + 0 + ], + [ + 70, + 0 + ], + [ + 71, + 0 + ], + [ + 72, + 0 + ], + [ + 73, + 0 + ], + [ + 74, + 0 + ], + [ + 75, + 0 + ], + [ + 76, + 0 + ], + [ + 77, + 0 + ], + [ + 78, + 0 + ], + [ + 79, + 0 + ], + [ + 80, + 0 + ], + [ + 81, + 0 + ], + [ + 82, + 0 + ], + [ + 83, + 0 + ], + [ + 84, + 0 + ], + [ + 85, + 0 + ], + [ + 86, + 0 + ], + [ + 87, + 0 + ], + [ + 88, + 0 + ], + [ + 89, + 0 + ], + [ + 90, + 0 + ], + [ + 91, + 0 + ], + [ + 92, + 0 + ], + [ + 93, + 0 + ], + [ + 94, + 0 + ], + [ + 95, + 0 + ], + [ + 96, + 0 + ], + [ + 97, + 0 + ], + [ + 98, + 0 + ], + [ + 99, + 0 + ], + [ + 100, + 0 + ], + [ + 101, + 0 + ], + [ + 102, + 0 + ], + [ + 103, + 0 + ], + [ + 104, + 0 + ], + [ + 105, + 0 + ], + [ + 106, + 0 + ], + [ + 107, + 0 + ], + [ + 108, + 0 + ], + [ + 109, + 0 + ], + [ + 110, + 0 + ], + [ + 111, + 0 + ], + [ + 112, + 0 + ], + [ + 113, + 0 + ], + [ + 114, + 0 + ], + [ + 115, + 0 + ], + [ + 116, + 0 + ], + [ + 117, + 0 + ], + [ + 118, + 0 + ], + [ + 119, + 0 + ], + [ + 120, + 0 + ], + [ + 121, + 0 + ], + [ + 122, + 0 + ], + [ + 123, + 0 + ], + [ + 124, + 0 + ], + [ + 125, + 0 + ], + [ + 126, + 0 + ], + [ + 127, + 0 + ], + [ + 128, + 0 + ], + [ + 129, + 0 + ] + ], + "indices": [ + [ + 1, + [ + [ + [ + 1, + 1 + ], + [ + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 19 + ] + ], + [ + [ + 1, + 6 + ], + [ + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 19 + ] + ], + [ + [ + 6, + 6 + ], + [ + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 19 + ] + ] + ] + ], + [ + 6, + [ + [ + [ + 1, + 1 + ], + [ + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9 + ] + ], + [ + [ + 1, + 6 + ], + [ + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9 + ] + ], + [ + [ + 6, + 6 + ], + [ + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9 + ] + ] + ] + ] + ], + "inner_size": 48, + "keys": [ + [ + 1, + 1 + ], + [ + 1, + 6 + ], + [ + 6, + 6 + ] + ], + "keys_sp": [ + [ + 1, + [ + [ + 1, + 1 + ], + [ + 1, + 6 + ], + [ + 6, + 6 + ] + ] + ], + [ + 6, + [ + [ + 1, + 1 + ], + [ + 1, + 6 + ], + [ + 6, + 6 + ] + ] + ] + ], + "name": "rascal::SparsePointsBlockSparse", + "values": [ + [ + 1, + [ + [ + [ + 1, + 1 + ], + [ + 0.8279363799235961, + 0.08988082786222439, + 0.08639636855558756, + 0.19648920518637034, + -0.00888848199773463, + 0.09667459553169555, + 0.01054276056299847, + -0.025743297912485, + 0.00616326993491682, + 0.008766697838908502, + 0.003489605473199245, + 0.004439550547590612, + 0.19648920518637034, + -0.00888848199773463, + 0.09667459553169555, + 0.046631611668440494, + 0.03699836666001161, + 0.11950170644575867, + 0.0025020505122446074, + 0.013188677628338199, + 0.010580836070794972, + 0.002080548134187755, + 0.00015122344541088265, + 0.0051422807769847334, + 0.01054276056299847, + -0.025743297912485, + 0.00616326993491682, + 0.0025020505122446074, + 0.013188677628338199, + 0.010580836070794972, + 0.0001342492043881113, + 0.010511941394235861, + 0.0016599906284440256, + 0.00011163321057627359, + -0.0008531834286351694, + 0.00037446856117774667, + 0.008766697838908502, + 0.003489605473199245, + 0.004439550547590612, + 0.002080548134187755, + 0.00015122344541088265, + 0.0051422807769847334, + 0.00011163321057627359, + -0.0008531834286351694, + 0.00037446856117774667, + 9.28271698917438e-05, + 0.00014230413776408348, + 0.000231094550088218, + 0.8352087017697003, + 0.20720735099856474, + 0.06907274203715257, + -0.043527041355158565, + 0.08590620506140811, + 0.029711304169680458, + -0.024561841220907123, + -0.03182389594434423, + -0.008731452651794076, + 0.01273284547785866, + 0.0029231147866513874, + 0.005866685524456026, + -0.043527041355158565, + 0.08590620506140811, + 0.029711304169680458, + 0.0022684190491780816, + 0.03562283033406002, + 0.012799957612229625, + 0.0012800444683059066, + -0.013205396394527016, + -0.0037882316722217986, + -0.0006635743742962326, + 0.001190323469340837, + 0.0024618861847337742, + -0.024561841220907123, + -0.03182389594434423, + -0.008731452651794076, + 0.0012800444683059066, + -0.013205396394527016, + -0.0037882316722217986, + 0.0007223153241612194, + 0.0049067821737984445, + 0.0011569366102379753, + -0.0003744478814155661, + -0.0004131253868818052, + -0.0006405636957624116, + 0.01273284547785866, + 0.0029231147866513874, + 0.005866685524456026, + -0.0006635743742962326, + 0.001190323469340837, + 0.0024618861847337742, + -0.0003744478814155661, + -0.0004131253868818052, + -0.0006405636957624116, + 0.00019411358337084235, + 0.00010838328036425056, + 0.0006904263569543308, + 0.8406353319006977, + 0.1447172571017268, + 0.08998879811844562, + 0.09954404375774464, + 0.0028374836200707955, + 0.08201177668104255, + 0.06051203377230356, + -0.06373646853643822, + 0.019821319439939075, + 0.007060742418997474, + 0.004581799721650668, + 0.005424775532492481, + 0.09954404375774464, + 0.0028374836200707955, + 0.08201177668104255, + 0.011787532918987882, + 0.005947008679890227, + 0.08400518123504169, + 0.007165547662719299, + 0.003544450896039443, + 0.025733478553314277, + 0.0008360995852145254, + 0.00025222033694876354, + 0.005189689895063366, + 0.06051203377230356, + -0.06373646853643822, + 0.019821319439939075, + 0.007165547662719299, + 0.003544450896039443, + 0.025733478553314277, + 0.004355879526240226, + 0.03197506847678393, + 0.010724113383087068, + 0.000508258298815333, + -0.0018860101926300764, + 0.001397616180024393, + 0.007060742418997474, + 0.004581799721650668, + 0.005424775532492481, + 0.0008360995852145254, + 0.00025222033694876354, + 0.005189689895063366, + 0.000508258298815333, + -0.0018860101926300764, + 0.001397616180024393, + 5.930524404049132e-05, + 0.00014955548605705574, + 0.0003336184031690743, + 0.8345930138363297, + 0.14020083396842276, + 0.09475216528959206, + 0.10646961956501808, + -0.00629189525534328, + 0.0928815326212199, + 0.059663276897909796, + -0.06548990671098344, + 0.023329573795832063, + 0.006566339568756721, + 0.0044712678412421976, + 0.00570691439416123, + 0.10646961956501808, + -0.00629189525534328, + 0.0928815326212199, + 0.013582404480254509, + 0.0025155990764763937, + 0.09535546482014458, + 0.007611286325203448, + 0.004854999511407625, + 0.026718491002921767, + 0.0008376725712172747, + -0.00016874191601979558, + 0.005643021356006167, + 0.059663276897909796, + -0.06548990671098344, + 0.023329573795832063, + 0.007611286325203448, + 0.004854999511407625, + 0.026718491002921767, + 0.004265200584215223, + 0.03224383455433951, + 0.00920539979094315, + 0.0004694136296392039, + -0.0020619360841675764, + 0.0014468945070093646, + 0.006566339568756721, + 0.0044712678412421976, + 0.00570691439416123, + 0.0008376725712172747, + -0.00016874191601979558, + 0.005643021356006167, + 0.0004694136296392039, + -0.0020619360841675764, + 0.0014468945070093646, + 5.166208513300082e-05, + 0.00014311315653935222, + 0.00034444296667500733, + 0.8301923679947628, + 0.2014803495906496, + 0.06987704526465287, + -0.04797427795048041, + 0.08708730642155048, + 0.028129164977618686, + 0.03178425628104978, + -0.06357302662749992, + 0.008533229792876806, + 0.02055308367787511, + -0.0020007900644208954, + 0.008838172546626095, + -0.04797427795048041, + 0.08708730642155048, + 0.028129164977618686, + 0.002772286801948135, + 0.03767736266800498, + 0.01142641226987057, + -0.0018367149639780885, + -0.027691435975373945, + 0.0028181600088169004, + -0.0011876998477876669, + -0.0009314302310447879, + 0.0033631190621736095, + 0.03178425628104978, + -0.06357302662749992, + 0.008533229792876806, + -0.0018367149639780885, + -0.027691435975373945, + 0.0028181600088169004, + 0.0012168733251301407, + 0.021356243307411645, + 0.0047521793968548645, + 0.0007868832624435359, + 0.0010370542467344377, + 0.0022487659128659974, + 0.02055308367787511, + -0.0020007900644208954, + 0.008838172546626095, + -0.0011876998477876669, + -0.0009314302310447879, + 0.0033631190621736095, + 0.0007868832624435359, + 0.0010370542467344377, + 0.0022487659128659974, + 0.0005088329704717316, + 0.0001468202703719398, + 0.0014866673753345856, + 0.8306307732792083, + 0.09754091781715311, + 0.06183484582413689, + 0.2172092912881518, + 0.033084981933548245, + 0.062146853013816776, + -0.01867201745884308, + -0.014534001390573889, + -0.0019499694807512784, + 0.012827439316490713, + 0.004147791464333152, + 0.0034665258849189253, + 0.2172092912881518, + 0.033084981933548245, + 0.062146853013816776, + 0.05680005814814922, + 0.06711900080977326, + 0.08535510770041788, + -0.004882717820751879, + 0.004188839609073547, + 0.0027466624034749275, + 0.0033543652518158705, + 0.0027269175793184206, + 0.003968901505066322, + -0.01867201745884308, + -0.014534001390573889, + -0.0019499694807512784, + -0.004882717820751879, + 0.004188839609073547, + 0.0027466624034749275, + 0.00041973431180131296, + 0.0036533426722735094, + 0.0010342889993974521, + -0.00028835215185225806, + -0.00040270220265429694, + -9.671333706845151e-06, + 0.012827439316490713, + 0.004147791464333152, + 0.0034665258849189253, + 0.0033543652518158705, + 0.0027269175793184206, + 0.003968901505066322, + -0.00028835215185225806, + -0.00040270220265429694, + -9.671333706845151e-06, + 0.00019809427330588701, + 0.000207552005828497, + 0.0002046100424297202, + 0.8344042981236904, + 0.08849579596670823, + 0.08108086089798013, + 0.20918686881120788, + 0.027525696498584412, + 0.06593045129524805, + -0.005804812578636974, + -0.014405687169739908, + -0.004003701228822436, + 0.011010376929827191, + 0.003646289509101969, + 0.0042549970726946775, + 0.20918686881120788, + 0.027525696498584412, + 0.06593045129524805, + 0.05244357703026924, + 0.06559160869540868, + 0.0893874900586519, + -0.0014552784184975254, + 0.008143536218828585, + 0.0058748408166047605, + 0.0027603240773818316, + 0.0021382305072835113, + 0.003939881972121375, + -0.005804812578636974, + -0.014405687169739908, + -0.004003701228822436, + -0.0014552784184975254, + 0.008143536218828585, + 0.0058748408166047605, + 4.038312020788156e-05, + 0.005140851747691863, + 0.0025540569731435643, + -7.659736969418255e-05, + -0.00037176874642433745, + -8.995898129607682e-05, + 0.011010376929827191, + 0.003646289509101969, + 0.0042549970726946775, + 0.0027603240773818316, + 0.0021382305072835113, + 0.003939881972121375, + -7.659736969418255e-05, + -0.00037176874642433745, + -8.995898129607682e-05, + 0.00014528736298395745, + 0.00016809212171537547, + 0.00023022958524375326, + 0.8343651205202887, + 0.20440474347867074, + 0.06977328108496658, + -0.048278348094225834, + 0.0881085179195983, + 0.028093567992846687, + -0.009069208253670401, + -0.040568358142788176, + -0.003910458831216306, + 0.020338133278057204, + -0.001986737057668034, + 0.008994216816412725, + -0.048278348094225834, + 0.0881085179195983, + 0.028093567992846687, + 0.0027934999167436585, + 0.03800720723168563, + 0.011397551950557845, + 0.0005247659354896041, + -0.017557527192138975, + -0.001787104786659297, + -0.001176812709251942, + -0.0009126719894087934, + 0.0034497052777497125, + -0.009069208253670401, + -0.040568358142788176, + -0.003910458831216306, + 0.0005247659354896041, + -0.017557527192138975, + -0.001787104786659297, + 9.857859146503395e-05, + 0.00822892651923434, + 0.0007454512884237418, + -0.0002210672062544828, + 0.0005356564372232552, + -7.95068015901205e-05, + 0.020338133278057204, + -0.001986737057668034, + 0.008994216816412725, + -0.001176812709251942, + -0.0009126719894087934, + 0.0034497052777497125, + -0.0002210672062544828, + 0.0005356564372232552, + -7.95068015901205e-05, + 0.0004957537834013037, + 0.00013213203027981078, + 0.0015028069584796964, + 0.8349897240916265, + 0.2061426490052153, + 0.06873308579414453, + -0.04634940412768046, + 0.08645165369495846, + 0.029927033494895526, + -0.014304294073207916, + -0.03518107848353055, + -0.009159286670564466, + 0.01871162509540364, + 0.0015661612532586024, + 0.004537657131276473, + -0.04634940412768046, + 0.08645165369495846, + 0.029927033494895526, + 0.0025728068274470223, + 0.03630712029679861, + 0.01313833142688921, + 0.0007940163664667389, + -0.01487923779542656, + -0.004245364977170048, + -0.001038662690581018, + 0.0005297656814214071, + 0.001706111157163011, + -0.014304294073207916, + -0.03518107848353055, + -0.009159286670564466, + 0.0007940163664667389, + -0.01487923779542656, + -0.004245364977170048, + 0.00024504831979268554, + 0.006309591671050638, + 0.001835089360989982, + -0.00032055075676943283, + 4.299230822248279e-05, + 3.838825581795556e-05, + 0.01871162509540364, + 0.0015661612532586024, + 0.004537657131276473, + -0.001038662690581018, + 0.0005297656814214071, + 0.001706111157163011, + -0.00032055075676943283, + 4.299230822248279e-05, + 3.838825581795556e-05, + 0.00041931643421340913, + 0.0003270777006972496, + 0.0009744885679488914, + 0.8299452597776388, + 0.09221709010732353, + 0.08735388414237623, + 0.1920479593577523, + -0.009289185885454142, + 0.09342935361731942, + 0.015878280050299075, + -0.02800842245543133, + 0.0070052014339294305, + 0.008383085005626977, + 0.003570246723490235, + 0.004398052182719969, + 0.1920479593577523, + -0.009289185885454142, + 0.09342935361731942, + 0.04443957991079861, + 0.03622529993719355, + 0.1172435420009799, + 0.0036742077213476076, + 0.013967807666142099, + 0.013100112636181842, + 0.0019398319943228254, + 0.00011263580393603459, + 0.004951379230414657, + 0.015878280050299075, + -0.02800842245543133, + 0.0070052014339294305, + 0.0036742077213476076, + 0.013967807666142099, + 0.013100112636181842, + 0.00030377880274088715, + 0.01203167221634643, + 0.0024163663346057087, + 0.0001603828322851932, + -0.0009349485726201875, + 0.0004333605761653371, + 0.008383085005626977, + 0.003570246723490235, + 0.004398052182719969, + 0.0019398319943228254, + 0.00011263580393603459, + 0.004951379230414657, + 0.0001603828322851932, + -0.0009349485726201875, + 0.0004333605761653371, + 8.46756016540132e-05, + 0.00014455923735928012, + 0.00022515999221348775, + 0.8234856900397997, + 0.0811591328670498, + 0.1117375820501114, + 0.18661645815302824, + -0.021036846251342996, + 0.10650891316030298, + 0.021823100487433373, + -0.029680813398211044, + 0.005024789847517549, + 0.007729448394152136, + 0.0028024332494253133, + 0.00588399398729687, + 0.18661645815302824, + -0.021036846251342996, + 0.10650891316030298, + 0.042290598215371275, + 0.029162373629128716, + 0.12518199556531912, + 0.004945501504325608, + 0.015969561757190692, + 0.01358793321036034, + 0.0017516300528835772, + -0.0005426556921678585, + 0.005708476836076363, + 0.021823100487433373, + -0.029680813398211044, + 0.005024789847517549, + 0.004945501504325608, + 0.015969561757190692, + 0.01358793321036034, + 0.0005783315006501175, + 0.013747454780649723, + 0.003535392757721157, + 0.00020483723160976864, + -0.0009609563299271443, + 0.00029944010330477727, + 0.007729448394152136, + 0.0028024332494253133, + 0.00588399398729687, + 0.0017516300528835772, + -0.0005426556921678585, + 0.005708476836076363, + 0.00020483723160976864, + -0.0009609563299271443, + 0.00029944010330477727, + 7.255058976795764e-05, + 9.820409813224568e-05, + 0.00031043652542802794, + 0.8082997102080656, + 0.11377675950908649, + 0.0862122638992156, + 0.20002006232524028, + -0.02899002618541, + 0.09786305754149041, + 0.027155717531971713, + -0.03956733229709919, + 0.008277543577190391, + 0.007359696231479572, + 0.003901793031330071, + 0.004739052623345379, + 0.20002006232524028, + -0.02899002618541, + 0.09786305754149041, + 0.04949652316749499, + 0.03487025200862576, + 0.13589509841249645, + 0.006719893926268294, + 0.018645446247439364, + 0.017846824493355565, + 0.0018212141861790945, + -0.0005945848960790805, + 0.005723428455765638, + 0.027155717531971713, + -0.03956733229709919, + 0.008277543577190391, + 0.006719893926268294, + 0.018645446247439364, + 0.017846824493355565, + 0.0009123261896090651, + 0.01643451884340787, + 0.0036887254871725682, + 0.00024725708726498275, + -0.001233710174610896, + 0.0005686868578801744, + 0.007359696231479572, + 0.003901793031330071, + 0.004739052623345379, + 0.0018212141861790945, + -0.0005945848960790805, + 0.005723428455765638, + 0.00024725708726498275, + -0.001233710174610896, + 0.0005686868578801744, + 6.701119391186208e-05, + 0.0001399039935207438, + 0.00026612303827532903, + 0.8300963279681018, + 0.09581239532085292, + 0.09716722993415222, + 0.19304330699377362, + -0.0027671282814030677, + 0.08077995288018586, + 0.022341560758682714, + -0.026753519519864672, + -0.0009221130692505608, + 0.0077645253865402785, + 0.0034696795672348357, + 0.005182329975931497, + 0.19304330699377362, + -0.0027671282814030677, + 0.08077995288018586, + 0.044893245662597774, + 0.046012592453762435, + 0.10868022237044642, + 0.00519564853733959, + 0.0162323717392405, + 0.014391005837291014, + 0.001805681590621904, + 0.00033782836800921347, + 0.00458591412730164, + 0.022341560758682714, + -0.026753519519864672, + -0.0009221130692505608, + 0.00519564853733959, + 0.0162323717392405, + 0.014391005837291014, + 0.0006013101375303182, + 0.012675043372533229, + 0.0055446335584544235, + 0.0002089776931194786, + -0.0008217932914235549, + 5.1845164883566885e-05, + 0.0077645253865402785, + 0.0034696795672348357, + 0.005182329975931497, + 0.001805681590621904, + 0.00033782836800921347, + 0.00458591412730164, + 0.0002089776931194786, + -0.0008217932914235549, + 5.1845164883566885e-05, + 7.262754025885192e-05, + 0.00012993694388917492, + 0.00027855548617609547, + 0.8164212965761898, + 0.09202634430774696, + 0.08399979306225727, + 0.2135779755693882, + -0.012427230213525481, + 0.0929063601317377, + 0.006395146963193801, + -0.024905140473761304, + 0.0031576182148700467, + 0.00976061902566887, + 0.003205332081086198, + 0.004648951932494, + 0.2135779755693882, + -0.012427230213525481, + 0.0929063601317377, + 0.05587256461782077, + 0.04725132068408709, + 0.12493907154660419, + 0.0016729873995149857, + 0.014177343581952242, + 0.009494070310486902, + 0.002553403813140081, + 0.00042420671371995965, + 0.005542271867319661, + 0.006395146963193801, + -0.024905140473761304, + 0.0031576182148700467, + 0.0016729873995149857, + 0.014177343581952242, + 0.009494070310486902, + 5.009411789275909e-05, + 0.009306531135338818, + 0.0017440476253992772, + 7.645635088485558e-05, + -0.0006642956929062383, + 0.00028282532159936476, + 0.00976061902566887, + 0.003205332081086198, + 0.004648951932494, + 0.002553403813140081, + 0.00042420671371995965, + 0.005542271867319661, + 7.645635088485558e-05, + -0.0006642956929062383, + 0.00028282532159936476, + 0.00011669181605597475, + 0.00012789419776913547, + 0.0002650169233757315, + 0.8098483402489963, + 0.14522945456056055, + 0.0836196242911668, + 0.15509694347183414, + -0.030118895754154756, + 0.10222013985083142, + 0.05246490964291748, + -0.06457932158547366, + 0.02239528980210981, + 0.005027732297914632, + 0.005403462041150134, + 0.004499980108447459, + 0.15509694347183414, + -0.030118895754154756, + 0.10222013985083142, + 0.02970316870305536, + 0.009378988649487127, + 0.12782564592894283, + 0.010047741929853938, + 0.014563607321891056, + 0.028289931918464652, + 0.0009628789407179956, + -0.0010410484668430962, + 0.005605732580253415, + 0.05246490964291748, + -0.06457932158547366, + 0.02239528980210981, + 0.010047741929853938, + 0.014563607321891056, + 0.028289931918464652, + 0.0033988669322865934, + 0.029156319070203766, + 0.006313665340738622, + 0.00032571471423620783, + -0.0023734409850435572, + 0.0012354664951657048, + 0.005027732297914632, + 0.005403462041150134, + 0.004499980108447459, + 0.0009628789407179956, + -0.0010410484668430962, + 0.005605732580253415, + 0.00032571471423620783, + -0.0023734409850435572, + 0.0012354664951657048, + 3.12133652724681e-05, + 0.00020313612358031975, + 0.0002464892644828173, + 0.8155612933419508, + 0.14294776211439525, + 0.08700079751355298, + 0.14575345731324624, + -0.026404568124238165, + 0.1017485183472262, + 0.05276343856178176, + -0.06424840643371912, + 0.02258963061851137, + 0.005777680198255549, + 0.004917477866737464, + 0.004946674901319203, + 0.14575345731324624, + -0.026404568124238165, + 0.1017485183472262, + 0.026048404322514873, + 0.0066134979811445175, + 0.1219415543940466, + 0.009429645144880943, + 0.012790372948705313, + 0.027971912949338238, + 0.001032561097517588, + -0.0008840324417636115, + 0.005822164639505493, + 0.05276343856178176, + -0.06424840643371912, + 0.02258963061851137, + 0.009429645144880943, + 0.012790372948705313, + 0.027971912949338238, + 0.0034135759894328927, + 0.029367715423256984, + 0.0067528628096986745, + 0.00037379198431681984, + -0.002197370082811221, + 0.0013044732525766469, + 0.005777680198255549, + 0.004917477866737464, + 0.004946674901319203, + 0.001032561097517588, + -0.0008840324417636115, + 0.005822164639505493, + 0.00037379198431681984, + -0.002197370082811221, + 0.0013044732525766469, + 4.093081506667084e-05, + 0.00016952197749642143, + 0.0002817844335405028, + 0.8315476159149275, + 0.20200473955336917, + 0.07003162726087239, + -0.0484729240033978, + 0.0875624275565148, + 0.028007690786272778, + 0.020994694179655476, + -0.05834818100519245, + 0.006718263628798249, + 0.02169002492204537, + -0.0028537409375705342, + 0.009545365599599686, + -0.0484729240033978, + 0.0875624275565148, + 0.028007690786272778, + 0.002825604110299752, + 0.03799090647126103, + 0.011308053558336459, + -0.0012238315593332569, + -0.02544692298689179, + 0.002221949489813596, + -0.0012643640719495156, + -0.0013023927939502418, + 0.0036210320486967647, + 0.020994694179655476, + -0.05834818100519245, + 0.006718263628798249, + -0.0012238315593332569, + -0.02544692298689179, + 0.002221949489813596, + 0.0005300684834653578, + 0.017532096509221242, + 0.0026754545154670083, + 0.0005476240100651505, + 0.001110574156854027, + 0.001772533572450811, + 0.02169002492204537, + -0.0028537409375705342, + 0.009545365599599686, + -0.0012643640719495156, + -0.0013023927939502418, + 0.0036210320486967647, + 0.0005476240100651505, + 0.001110574156854027, + 0.001772533572450811, + 0.0005657609643932645, + 0.00016112049972718032, + 0.00166279724236913, + 0.8328881011731428, + 0.10943606125222387, + 0.06540980229619252, + 0.20915863798988532, + 0.05761972550396478, + 0.040256564532127344, + -0.0018460374708822683, + -0.012752659927952043, + -0.005665029240730625, + 0.010434598052712062, + 0.004856808089561221, + 0.0032536908529509495, + 0.20915863798988532, + 0.05761972550396478, + 0.040256564532127344, + 0.0525248659263648, + 0.08932854977772942, + 0.0726691733230839, + -0.0004635853034089165, + 0.007055852695905817, + 0.008929153362214512, + 0.0026203835948707633, + 0.003536577543716598, + 0.0026469651022449523, + -0.0018460374708822683, + -0.012752659927952043, + -0.005665029240730625, + -0.0004635853034089165, + 0.007055852695905817, + 0.008929153362214512, + 4.091611272992563e-06, + 0.004700520802644443, + 0.003722900375510384, + -2.312754735212293e-05, + -0.00033734460473385463, + -0.00011397122549640276, + 0.010434598052712062, + 0.004856808089561221, + 0.0032536908529509495, + 0.0026203835948707633, + 0.003536577543716598, + 0.0026469651022449523, + -2.312754735212293e-05, + -0.00033734460473385463, + -0.00011397122549640276, + 0.0001307268483825151, + 0.00023180717872385388, + 0.00017056393098032288, + 0.8070926278326445, + 0.08847916386011562, + 0.09611277999480564, + 0.20470891084048895, + -0.03210677375869099, + 0.11337419945745819, + 0.014795463598604328, + -0.03138910797927521, + 0.008335542239185504, + 0.008703874226137128, + 0.002856125120831855, + 0.005294273011117584, + 0.20470891084048895, + -0.03210677375869099, + 0.11337419945745819, + 0.05192184481976046, + 0.031723504639020544, + 0.1421835393097534, + 0.003752683563451437, + 0.016575883979457102, + 0.012064120109966193, + 0.002207628407794841, + -0.0006376259319935778, + 0.006458775531496457, + 0.014795463598604328, + -0.03138910797927521, + 0.008335542239185504, + 0.003752683563451437, + 0.016575883979457102, + 0.012064120109966193, + 0.00027122753392689534, + 0.012475658529072379, + 0.0013244272690265963, + 0.0001595577134999493, + -0.0009102383110283039, + 0.0005150685782339958, + 0.008703874226137128, + 0.002856125120831855, + 0.005294273011117584, + 0.002207628407794841, + -0.0006376259319935778, + 0.006458775531496457, + 0.0001595577134999493, + -0.0009102383110283039, + 0.0005150685782339958, + 9.386459983887125e-05, + 0.00010011962107963588, + 0.0002970918196816196, + 0.8107160739731294, + 0.07686093082518955, + 0.10605695201678868, + 0.20756397369149895, + -0.026749132262763695, + 0.10983895866360983, + 0.010260696022782869, + -0.025348193255352647, + 0.0027038253237514423, + 0.009219708767840272, + 0.0022673975371556576, + 0.0059694828301443395, + 0.20756397369149895, + -0.026749132262763695, + 0.10983895866360983, + 0.053141666432573065, + 0.03656483875794717, + 0.13528787351533078, + 0.0026269996459943887, + 0.016127870213513702, + 0.009270324238751472, + 0.0023604803821796532, + -0.00041700436656221614, + 0.006388007462932102, + 0.010260696022782869, + -0.025348193255352647, + 0.0027038253237514423, + 0.0026269996459943887, + 0.016127870213513702, + 0.009270324238751472, + 0.0001298628289877002, + 0.010319002377514623, + 0.002030471316782736, + 0.00011668774324626316, + -0.0006480934538611404, + 0.0002120828801727445, + 0.009219708767840272, + 0.0022673975371556576, + 0.0059694828301443395, + 0.0023604803821796532, + -0.00041700436656221614, + 0.006388007462932102, + 0.00011668774324626316, + -0.0006480934538611404, + 0.0002120828801727445, + 0.00010484932085682086, + 7.19733676457967e-05, + 0.00033817867959597413 + ] + ], + [ + [ + 1, + 6 + ], + [ + 0.3612536048218086, + 0.09412822124443777, + 0.08098961602313663, + 0.03571004402648109, + -0.042292536379317146, + 0.03030748383111452, + 8.866600871395236e-05, + -0.0063743241980056915, + -0.00019061616944471017, + 0.0014356297726837205, + -0.000681778221873804, + 0.0014243227785423293, + 0.08573416436743453, + -0.026133187772638768, + 0.08216313819700034, + 0.008474851858280553, + 0.030431513211110345, + 0.04367665006791166, + 2.104257525301645e-05, + 0.0036229795388033966, + 0.001203775621276656, + 0.00034070945523923625, + 0.00067324959654945, + 0.0017578263993227067, + 0.004600124297603477, + -0.031938215128628926, + 0.0028537759100756453, + 0.0004547238809581801, + 0.019858492797731105, + 0.005420338417288427, + 1.129053539155025e-06, + 0.0027090513155695333, + 0.0004635837667126013, + 1.8280995155585654e-05, + 0.00037396998918888335, + 0.00015550253891437077, + 0.003825174582836322, + 0.0034229176713267495, + 0.0040079884914193085, + 0.0003781198331001822, + -0.001281102277441995, + 0.0017163549185308254, + 9.388500443101443e-07, + -0.00020633044081838688, + 1.3961604796024072e-05, + 1.5201327941188567e-05, + -1.8141624335884456e-05, + 7.572523715324707e-05, + 0.38489088770171287, + 0.1934486326514399, + 0.08060640871638536, + -0.07973153950888907, + -0.03199404343685948, + -0.009410288003226555, + -0.01001847536558225, + -0.008134384935694258, + -0.0042408471058436505, + 0.004301875727933645, + -0.003309319292799336, + 0.0019863230850834506, + -0.020058653065656934, + 0.08020322634885967, + 0.03467710058063655, + 0.004155222533194846, + -0.013263154219731446, + -0.004043932999071566, + 0.0005221145213517886, + -0.0033740277285609598, + -0.0018289467553571981, + -0.0002241929739450346, + -0.001383588633982005, + 0.0008205564141286425, + -0.011318882156127488, + -0.029712850975533247, + -0.01019703576440213, + 0.002344747378189806, + 0.004911683154179471, + 0.0011832254626829445, + 0.00029462360806778605, + 0.0012519569249960132, + 0.0005439008236508572, + -0.0001265096835769266, + 0.0005274909940084032, + -0.00019557819503840767, + 0.005867702513824012, + 0.00272510936909212, + 0.006831823823306871, + -0.0012155157987786388, + -0.00045530636233112663, + -0.00081127816016747, + -0.00015273272235239067, + -0.00010981082477825025, + -0.00034534346870855815, + 6.558255295073958e-05, + -1.0673578195179504e-05, + 0.0002741772432301439, + 0.3694292597853701, + 0.15300488245489102, + 0.08754790431174853, + -0.01943193384383915, + -0.05219466201359783, + 0.01110407752418164, + 0.030077894953209693, + -0.02524271129618893, + 0.01050353215455199, + -0.0022482159387272635, + 0.00033150887088083804, + 0.00024296241501220778, + 0.04374605849401793, + 0.0012607553343807066, + 0.07639998370364638, + -0.002301037321944519, + 0.002121415873442846, + 0.0152768428616687, + 0.003561681477976273, + 0.0016319018275278024, + 0.013224333384093307, + -0.00026622305450273674, + -2.829317515761196e-05, + 0.0001426393253840529, + 0.026592881593573266, + -0.06879956780725995, + 0.016488228037898407, + -0.0013987823166567372, + 0.025547158391035843, + 0.006716898959697337, + 0.002165117888981883, + 0.012848645324212876, + 0.005338297251772991, + -0.00016183488089192743, + -0.00017432637524766417, + -1.1691071167971204e-05, + 0.003102944578224711, + 0.004796074001136091, + 0.005186914694813, + -0.00016321450499127402, + -0.0015658565818396737, + 0.0008061301736939187, + 0.0002526330511115904, + -0.0007406108673159803, + 0.0007299906356616083, + -1.8883424290228357e-05, + 9.537464454368344e-06, + 1.2553448818254475e-05, + 0.3673498562221063, + 0.14980179958443962, + 0.09034847022866703, + -0.01597148960163164, + -0.05520144983963036, + 0.015343367047463176, + 0.029045364960713548, + -0.0258841535001785, + 0.012224099359127645, + -0.002252581891989672, + 0.0003481000533287284, + 0.00021343462064327286, + 0.04686308031677563, + -0.0071625784004493865, + 0.08764554629128062, + -0.0020374941960703257, + 0.0036969444114115903, + 0.017530977952721058, + 0.0037053376990053874, + 0.00193948246625476, + 0.013629483978209482, + -0.00028736346111593727, + -2.8816953502623798e-05, + 0.00017568562440156447, + 0.026261058775750832, + -0.07034502418143357, + 0.021445109493815246, + -0.0011417677727663187, + 0.026833175463449987, + 0.006007589291481153, + 0.0020763912751751634, + 0.01275965186990915, + 0.00448459629103532, + -0.0001610322815179394, + -0.00017395257486469987, + 2.262640487289885e-05, + 0.0028902037957405542, + 0.004770598688028048, + 0.005429397796335472, + -0.00012565912055878653, + -0.0017431616581458887, + 0.0009519922917196396, + 0.00022852063948370816, + -0.0008144945525765555, + 0.0007546357234694027, + -1.772267124696701e-05, + 1.0915406481901035e-05, + 1.247122955281525e-05, + 0.38277835817835976, + 0.1887476484664747, + 0.08103561807625743, + -0.08277965141259862, + -0.02909725493841722, + -0.01065497945963497, + 0.010974491591166431, + -0.02018732887830052, + 0.002419397534363743, + 0.0057357814488930795, + -0.004282243724637702, + 0.002796893718862142, + -0.022119590659490405, + 0.08158978159315722, + 0.03264652486451939, + 0.004783582888269741, + -0.012562539068457768, + -0.004244755195197648, + -0.0006341823055197607, + -0.008803294216972199, + 0.0007392337345273459, + -0.00033145326806249527, + -0.0018771314366949111, + 0.001047142060853878, + 0.014654826886167188, + -0.059592127870786424, + 0.00974321767275953, + -0.003169253003022784, + 0.009093438193724388, + -0.0015681965893936734, + 0.00042016292456456317, + 0.006842380578374048, + 0.0017058344280187652, + 0.00021959675199622982, + 0.001510725022975497, + 0.0008148124810083262, + 0.009476448988229084, + -0.001885818356275927, + 0.010201361468003633, + -0.0020493769491256087, + 0.00026154090204441686, + -0.0014318532621941586, + 0.0002716956366874277, + 0.0003483485905065134, + 0.0007507055196836681, + 0.0001420008188726771, + 9.244031951974935e-05, + 0.0005029755729228625, + 0.36819303098154715, + 0.0890106052594885, + 0.060617125449824644, + 0.04034108653691556, + -0.01765658887088207, + 0.018650320505571794, + -0.01275839492216171, + -0.0035018403713767267, + -0.0034396213747053326, + 0.0035982304116396074, + -0.00011340883448970167, + 0.0013920957398075842, + 0.09628218685061361, + 0.005963172499038658, + 0.04685367810909622, + 0.01054916227324992, + 0.03523765567527285, + 0.03890930581132925, + -0.003336310197221137, + -0.0007432875499633047, + -0.00275238767534314, + 0.000940934411228462, + 0.0015586846744308212, + 0.002074489143990918, + -0.008276730075350664, + -0.017216922711106704, + -0.004827473801309717, + -0.0009068403150442752, + 0.009357182626449564, + 0.00357608555150879, + 0.00028680008060975306, + 0.000594354159828456, + 0.00025455450494056125, + -8.088578370607864e-05, + 0.0002774724049110197, + 9.54606704997887e-05, + 0.005686008649817989, + 0.003212926546887391, + 0.003100147146352909, + 0.0006229878017529717, + 0.00022273851813323463, + 0.0014726114670836016, + -0.0001970280200356131, + -0.00013841502075178264, + -0.00017789851847410036, + 5.5567508135824337e-05, + 3.28941378460684e-05, + 9.234385154558835e-05, + 0.36600887004921684, + 0.09036710962074933, + 0.07188565560174266, + 0.04014400280478087, + -0.022071307283257867, + 0.0160760914130435, + -0.0074643797643331915, + -0.003809040718854772, + -0.0029790796035919407, + 0.0027162882809407206, + -0.00024260070033372137, + 0.0012328479613299805, + 0.09175917436534373, + 0.004903511981402644, + 0.044616979605347454, + 0.010064183834100545, + 0.03418889814559188, + 0.040688180935336896, + -0.001871335315541646, + 0.0008877537473687289, + -0.0006045527599473843, + 0.0006809790428408572, + 0.0012498399745864918, + 0.0017997997302037652, + -0.0025462631215251133, + -0.01983426310216825, + -0.007032242841496067, + -0.0002792751822612091, + 0.012675767932621578, + 0.006282961414381057, + 5.192845440173122e-05, + 0.0010782408704578658, + 0.0006097592987048632, + -1.889676792876677e-05, + 0.0003327642984285611, + 0.00014404736375191464, + 0.0048296678576128715, + 0.003310234443631283, + 0.0035722443769283223, + 0.0005297199491260963, + -0.0001848078086452503, + 0.0012161878017367014, + -9.8496178576132e-05, + -0.0001202393931932219, + -0.000131130116318176, + 3.584276577970871e-05, + 1.3373669703631296e-05, + 7.532343953373747e-05, + 0.3845031502318398, + 0.19128205360076062, + 0.08105981815535843, + -0.08173182450190518, + -0.030355888918402688, + -0.010195142893180171, + -0.004574498735550348, + -0.011279532192826347, + -0.002478301165028051, + 0.006326358600225309, + -0.004680161540946933, + 0.0030055641149016837, + -0.022248265745629027, + 0.08245623331719404, + 0.03265590210538661, + 0.004729197537905955, + -0.013076538539020256, + -0.00407833075847942, + 0.0002646913645836247, + -0.00488181386942908, + -0.0010601367626148833, + -0.00036605813828857194, + -0.0020424334611261184, + 0.0011321248859360305, + -0.004179392280288971, + -0.03797454569067359, + -0.004587341959189864, + 0.0008883915675885387, + 0.006003796669481411, + 0.0005054853786098101, + 4.972293384338473e-05, + 0.002288332760889426, + 0.00029290115548859534, + -6.876493542427144e-05, + 0.0009917949973036124, + 2.4546185354428642e-05, + 0.00937248708379805, + -0.001867684699688913, + 0.010413330523149337, + -0.0019922605810055653, + 0.00027832311043815344, + -0.001367492203018883, + -0.00011150605733124583, + 0.0001492695859884614, + -0.00019498970352346606, + 0.00015420865663216213, + 9.569423163100266e-05, + 0.0005434324546222788, + 0.3848333471394007, + 0.1925510285469735, + 0.08031584981334061, + -0.0810753307485524, + -0.03134422159652613, + -0.009338333700394707, + -0.006777621095974865, + -0.009396087012946717, + -0.0041308633663514555, + 0.005895672233451172, + -0.003234937351780369, + 0.001016208524862291, + -0.02136169561580704, + 0.08075929924623496, + 0.03499249031945773, + 0.004500406605288542, + -0.013129927443209084, + -0.0040328402822877845, + 0.0003762186409460052, + -0.003971790315183153, + -0.0018662736952633795, + -0.0003272625842789257, + -0.0014144939555313565, + 0.0003188008449882715, + -0.006592619295581699, + -0.0328802119402326, + -0.010755823185684977, + 0.0013889097549931392, + 0.005312339358296948, + 0.0011653095850263028, + 0.00011610811783231436, + 0.0016799615578397221, + 0.0007118928432297965, + -0.00010099936197212156, + 0.000693323261366477, + 0.00015962563082438274, + 0.008623887346296988, + 0.0014438734096731518, + 0.005246812504969141, + -0.001816850135614713, + -0.0002757033282475008, + -0.0006994637912864317, + -0.000151882473912534, + 6.209012131945422e-06, + -0.0001034525314400239, + 0.00013211852234197533, + 0.00011888798456921724, + 0.00037647588124132907, + 0.3616529732536616, + 0.09939020744029003, + 0.0819680720306489, + 0.033049171135807985, + -0.044482860746858394, + 0.027972008615013907, + 0.003186097939654229, + -0.007577454428942357, + 0.0006629057498189996, + 0.0009291254568025066, + -0.0006047669817695469, + 0.0012324522858757564, + 0.08368589939008508, + -0.02455044526898439, + 0.07807532584877198, + 0.007647523496667196, + 0.02883353288811435, + 0.04289483880775034, + 0.0007372577894938172, + 0.004195032526188002, + 0.0028871666250250465, + 0.00021499809278273133, + 0.0005406219761885607, + 0.0015045726158612448, + 0.006919043301582912, + -0.03481503680794199, + 0.0033301015984914736, + 0.0006322874774478695, + 0.02122011706377415, + 0.006541714134000414, + 6.0955532617976384e-05, + 0.0033883320270731267, + 0.0007772106050866011, + 1.7775767776449373e-05, + 0.0003354532853498331, + 0.00016004779115352493, + 0.003652972990213191, + 0.003651288820685762, + 0.003972337861657893, + 0.00033382202950495897, + -0.0013952393164238677, + 0.0015992973230765156, + 3.218203797143249e-05, + -0.00024726711244175357, + 6.595477286550052e-05, + 9.384881223798112e-06, + -1.6979286290751808e-05, + 6.468583746224394e-05, + 0.35967796661613205, + 0.09748862899606855, + 0.09758832645561082, + 0.029224714224065765, + -0.048923545130713335, + 0.02849195692886207, + 0.006460710971600062, + -0.009265928999341566, + 0.0015328352035895612, + 0.0003862665799876664, + -0.0005749562117499668, + 0.0012053715341541708, + 0.08150940449534909, + -0.030607172065058565, + 0.08868507034191922, + 0.006622838411151979, + 0.027000642802893188, + 0.04214231808938068, + 0.0014641116576198697, + 0.004838568910241584, + 0.004221585807006319, + 8.753485571400496e-05, + 0.00038678060108398644, + 0.001359779002484859, + 0.009531784830651029, + -0.03752739187648827, + 0.002780383815366572, + 0.0007744808233370596, + 0.022897480247964296, + 0.006896469405907494, + 0.00017121456566740971, + 0.00424058117189658, + 0.001102836558904353, + 1.023640664551276e-05, + 0.0002933506028510952, + 0.00013333782724489506, + 0.0033760298631766174, + 0.0033255545398478414, + 0.00512042831659324, + 0.0002743106810002281, + -0.001578751958932169, + 0.0015611533428720853, + 6.064189414402777e-05, + -0.0003011408286510752, + 9.194897086951332e-05, + 3.6255974238678125e-06, + -1.801581156358724e-05, + 6.43223344783907e-05, + 0.36154583994010453, + 0.12055887798345252, + 0.08622579880406131, + 0.02524557636009748, + -0.058166590815661, + 0.02475793373736776, + 0.009873746206200957, + -0.012644278370149123, + 0.0026773158015136, + -0.000126991274066997, + -0.0004987025065184888, + 0.0009121472582712187, + 0.08946733559960819, + -0.03624622540631325, + 0.09160895228321832, + 0.00624721460766512, + 0.02961495372792203, + 0.04308561762930607, + 0.002443335444274186, + 0.00630841559869919, + 0.006447821322195935, + -3.1424980403746464e-05, + 0.0003112578119279657, + 0.0011702782452771177, + 0.012146530031225249, + -0.04362872613675816, + 0.006209409515816699, + 0.000848152896640478, + 0.024833859484487054, + 0.0074706295648638505, + 0.0003317193604943284, + 0.005358049795952692, + 0.001414044971723529, + -4.266411485785244e-06, + 0.0002308127459899022, + 0.0001338719167570447, + 0.0032919318442281346, + 0.004049687398561958, + 0.004636903283543016, + 0.00022986495089935414, + -0.0017787312619838222, + 0.0015714043245756931, + 8.990201508999353e-05, + -0.00038852865763107386, + 0.0001955109189908482, + -1.1562755613769627e-06, + -1.442206908040179e-05, + 5.192921473561555e-05, + 0.3643340446347572, + 0.10801070507909782, + 0.08695796402297301, + 0.029688735691694917, + -0.04309553764155298, + 0.01667645981654095, + 0.006602383861707379, + -0.008468012239385207, + -0.00013631931838552382, + 0.0003925544513499961, + -0.00043387809129431733, + 0.0009316378642567985, + 0.08472781586550196, + -0.014476740258752004, + 0.061955235218733765, + 0.00690427306481122, + 0.028944366219266156, + 0.0408959366273387, + 0.0015354194106919257, + 0.004999061288141729, + 0.004983057867498989, + 9.129062123334881e-05, + 0.00046590913613113786, + 0.0011324658334726644, + 0.009805839298902231, + -0.03397378052349014, + -0.004594784895155532, + 0.0007990550854839615, + 0.021353954694477154, + 0.00971111587166575, + 0.00017769932865448107, + 0.003964224045783468, + 0.0018618245644945056, + 1.0565375162416466e-05, + 0.00027372692065909954, + 0.00012188082718260275, + 0.0034078947749015664, + 0.003800722355142263, + 0.004559877189377176, + 0.0002777014356113473, + -0.0012957562071663213, + 0.0010732184416858237, + 6.175714236851885e-05, + -0.0002611654584524093, + 2.7649970662530468e-05, + 3.6718618073727483e-06, + -1.1383087501095829e-05, + 5.206345698476988e-05, + 0.36204357984136937, + 0.097311955728738, + 0.08177377319601146, + 0.03630192065466285, + -0.04409123142494896, + 0.026711936191459635, + -0.0006024456942177014, + -0.006440503397953538, + -0.0008501156016045042, + 0.0015527853666150756, + -0.0007392908424595657, + 0.0013750469378178212, + 0.09471156028718045, + -0.02785986936132961, + 0.08062732602768914, + 0.009496678681972502, + 0.03479753562721935, + 0.04574696703132454, + -0.00015760139072940477, + 0.003894903222525363, + 0.00113097334747796, + 0.00040621276843979143, + 0.0008056198399351905, + 0.0018421870150219185, + 0.002835940108221167, + -0.029821319141378148, + 0.00042903482729612506, + 0.00028435823343457355, + 0.018773973867557796, + 0.005386759392961723, + -4.719044895108234e-06, + 0.002460421735103528, + 0.000527828661930798, + 1.216319400711941e-05, + 0.0003675090422494541, + 0.0001386985388060607, + 0.004328365107990737, + 0.0031081831844601035, + 0.004327141307826921, + 0.000434002908665131, + -0.0009915037599519312, + 0.0017782201484904821, + -7.202461436973102e-06, + -0.00016716154777456264, + -7.981343137960129e-06, + 1.856412425266631e-05, + -1.2449167975335404e-05, + 8.190243895824406e-05, + 0.3634085797071718, + 0.14830113809698234, + 0.08605478546028159, + 0.0026287882900568704, + -0.0657054298785466, + 0.02364806707229635, + 0.022490508481539186, + -0.023376480146424017, + 0.009798595701826037, + -0.0017897361868193537, + 0.00015627896946177964, + 0.0003494006428906983, + 0.06959767297503282, + -0.031629833427289075, + 0.10387264571195264, + 0.0005034486194007796, + 0.015092746301898299, + 0.030333819566522025, + 0.004307237477996934, + 0.005447333155908664, + 0.012604653573532501, + -0.0003427587591415841, + -3.725427587905065e-05, + 0.00041389926497600236, + 0.023542924459085318, + -0.06626707885370227, + 0.022669099072715138, + 0.00017030242979295182, + 0.02976466827679204, + 0.006791345343625482, + 0.001457016624797219, + 0.010618724270511554, + 0.0028252432973568248, + -0.00011594559457548194, + -7.130348735283501e-05, + 8.957796979292797e-05, + 0.0022561274287124723, + 0.005494729794999452, + 0.004576139534789907, + 1.632014678974961e-05, + -0.002407330762238504, + 0.0013248306298584455, + 0.00013962645876929386, + -0.0008545196006906463, + 0.0005502914580607215, + -1.1111110542563582e-05, + 5.6916759358582685e-06, + 1.8285026931146036e-05, + 0.3639466006733055, + 0.1482324048190028, + 0.0876265934959374, + -0.001384438035283206, + -0.06347871869446275, + 0.02213258633978316, + 0.024140487311350683, + -0.02417207229700771, + 0.01057455366832189, + -0.001947134025912064, + 0.00023447676047924155, + 0.00029575664741162934, + 0.06504290451079099, + -0.027656415411200345, + 0.1018678987152008, + -0.00024742055775062345, + 0.012566446006004102, + 0.027354076608198684, + 0.004314279644682259, + 0.0048517780394662004, + 0.013071712101855372, + -0.0003479830620283621, + -4.7985595116219524e-05, + 0.00033323091497543413, + 0.02354583801507578, + -0.0667688906731686, + 0.022456114654980493, + -8.956740813180262e-05, + 0.028977572711561084, + 0.006576802536853351, + 0.0015617895668938633, + 0.011069806892268746, + 0.003143628710906498, + -0.00012597150868547894, + -0.00010787105645121612, + 6.989310647081536e-05, + 0.002578306603193493, + 0.005095200218225776, + 0.004974129592763078, + -9.807773232334877e-06, + -0.0021719072293730464, + 0.0012776298268310782, + 0.00017101843436376807, + -0.0008261150716615723, + 0.000610460406735963, + -1.3794079974985822e-05, + 8.000762931119892e-06, + 1.6649932896710758e-05, + 0.3834512481397406, + 0.18918742375561426, + 0.08122765114166804, + -0.08324378686175885, + -0.028933612842830202, + -0.010873341127999972, + 0.006723512554224644, + -0.017947954538891777, + 0.0014266736111295977, + 0.006278429147105584, + -0.004696835255016574, + 0.0031315885577772556, + -0.02235230172554213, + 0.08201199155814508, + 0.032508935416384166, + 0.004852481898905346, + -0.012527688051186894, + -0.0043040047600283885, + -0.000391929826794386, + -0.007836635979527629, + 0.00039403073551468265, + -0.0003659848372886224, + -0.0020614726934502703, + 0.0011735229856245975, + 0.009681275652078413, + -0.05466976571882401, + 0.007689477699883979, + -0.0021017171044331964, + 0.008295660295796946, + -0.0012375921983125236, + 0.0001697534659319641, + 0.00543286836614842, + 0.0009072393423727293, + 0.0001585161178378055, + 0.0014685446146843932, + 0.0006446906082208721, + 0.01000191326312607, + -0.0026827201027421438, + 0.011027958538046853, + -0.0021713246205996, + 0.00038271932644422745, + -0.0015641469214970733, + 0.00017537559133563442, + 0.0003584861173729172, + 0.0005196692032938913, + 0.00016376606951386914, + 0.00011356347526403674, + 0.0005721708251531567, + 0.3656700791563608, + 0.10746411567354985, + 0.0581653767454061, + 0.039561440684408755, + -0.013002328353402485, + 0.005463926704474093, + -0.0057188164044656405, + -0.004044332889008587, + -0.0025346061406519536, + 0.0024228053151203245, + 0.00017270262325376723, + 0.0007163165791397062, + 0.09182872897604101, + 0.03261970663811987, + 0.01738626491828298, + 0.009934848437399424, + 0.035113582462600705, + 0.03932688526902832, + -0.0014361351163349014, + 0.000572877770060482, + 0.0013352366287966205, + 0.0006084258607025981, + 0.0013563046797062748, + 0.0013996563871838676, + -0.00081048182481214, + -0.018116535551684083, + -0.009937468199917364, + -8.768513057472861e-05, + 0.011309955056324235, + 0.008913347484765103, + 1.2675351414997741e-05, + 0.0011020990313043116, + 0.0009797585989134848, + -5.369976339036531e-06, + 0.00027525552588648884, + 0.0001873217049352236, + 0.004581191987886049, + 0.004371455124556312, + 0.002638489313092182, + 0.0004956340849948099, + 0.00011959083702705433, + 0.0007592660932694161, + -7.164653983386645e-05, + -0.0001346235568718487, + -8.657938507200216e-05, + 3.0353416728665084e-05, + 2.867309632390334e-05, + 4.857839442268262e-05, + 0.3578099128372835, + 0.0986675144280612, + 0.09199155320302117, + 0.03213369430500382, + -0.053855668216793516, + 0.03405638317337655, + 0.003705291718987422, + -0.008998977792430743, + 0.0013713659348816363, + 0.0008281817044175953, + -0.0007868438798235197, + 0.001406378100789439, + 0.09075399157287158, + -0.04244353702083335, + 0.10376807025597717, + 0.008150308075695313, + 0.03184743236630104, + 0.046221702833628045, + 0.0009398007192521141, + 0.005051456100832119, + 0.002675193778711925, + 0.0002100578903125603, + 0.0005226203090692253, + 0.001739860683944519, + 0.006559301074054105, + -0.0367200927242188, + 0.006736412167404251, + 0.0005890685752576928, + 0.022285488474747654, + 0.0045663233400622, + 6.792468034022983e-05, + 0.003654007727606908, + 0.0003999872110795063, + 1.5182064410184927e-05, + 0.0003404050640880727, + 0.00014372703911593894, + 0.0038587051483346966, + 0.003053149989122153, + 0.004945653644054029, + 0.0003465372176709897, + -0.0014940469734048925, + 0.0020287396663813515, + 3.995872590215416e-05, + -0.0002550122219696042, + 0.00010231883559565072, + 8.931303722840262e-06, + -2.0689573983954677e-05, + 7.949811553560039e-05, + 0.3588000510538478, + 0.09064673624756256, + 0.0965372600895729, + 0.034449100790926494, + -0.04846096941299215, + 0.031134556323335148, + 0.0013168974118581871, + -0.007307308755318633, + -0.00025916084955659785, + 0.0012221882906977809, + -0.0008042988350932736, + 0.00151196297184543, + 0.0918619560513583, + -0.03753177110702941, + 0.09570838232231701, + 0.00881984763817654, + 0.03303470967630924, + 0.04607429778361626, + 0.00033715929475748314, + 0.004468766792952201, + 0.0015688291979695083, + 0.00031291134635238576, + 0.0006483072551323206, + 0.0018435755391795466, + 0.004541094441091011, + -0.03150137244958016, + 0.001216291043239503, + 0.0004359994365741676, + 0.020318042643337062, + 0.004959905165126251, + 1.6667097730091647e-05, + 0.0029263257027089436, + 0.000545126421051447, + 1.5468427154770046e-05, + 0.000364033255980287, + 0.00012255281008034973, + 0.004080382864978621, + 0.0025925629027876277, + 0.005388379499325398, + 0.0003917656091975366, + -0.0012089792416952432, + 0.0018834822933413188, + 1.4976156270040238e-05, + -0.00018929410091813464, + 3.022260047039426e-06, + 1.389909545579273e-05, + -1.8699721761670753e-05, + 8.769322929305385e-05 + ] + ], + [ + [ + 6, + 6 + ], + [ + 0.07881291978545181, + 0.053289173487977834, + 0.042379290115432344, + 0.007790684432843901, + -0.02830142037978249, + 0.010061332346356368, + 1.934382643992107e-05, + -0.004040874322833544, + -0.0007262044662319684, + 0.0003132042770118204, + -0.0004988319226757342, + 0.0006050189985699141, + 0.007790684432843901, + -0.02830142037978249, + 0.010061332346356368, + 0.0007701118559924235, + 0.01950995935808471, + 0.009731545297480488, + 1.912143947050488e-06, + 0.002590238748541252, + 0.000621024816503598, + 3.096035132131389e-05, + 0.00038091629814776903, + 0.00032131267421508467, + 1.934382643992107e-05, + -0.004040874322833544, + -0.0007262044662319684, + 1.912143947050488e-06, + 0.002590238748541252, + 0.000621024816503598, + 4.747744689023189e-09, + 0.00035045921244481663, + 9.817869089980347e-05, + 7.687279181193304e-08, + 4.9327575458238885e-05, + 8.831089537267365e-06, + 0.0003132042770118204, + -0.0004988319226757342, + 0.0006050189985699141, + 3.096035132131389e-05, + 0.00038091629814776903, + 0.00032131267421508467, + 7.687279181193304e-08, + 4.9327575458238885e-05, + 8.831089537267365e-06, + 1.24468068694246e-06, + 7.673050604814861e-06, + 1.2936578997805778e-05, + 0.08868501676402601, + 0.09030186534719452, + 0.04703352069280481, + -0.01837142198972346, + -0.014934692667985461, + -0.005490349553719314, + -0.0023084169673437795, + -0.0037972717404351117, + -0.0024750482956968443, + 0.0009912209751877013, + -0.0015458367793954588, + 0.0011550254006520574, + -0.01837142198972346, + -0.014934692667985461, + -0.005490349553719314, + 0.0038057065132269443, + 0.0024701522100019388, + 0.000641393979038709, + 0.00047819692415633497, + 0.0006278524353735244, + 0.0002884145827032395, + -0.0002053350101820715, + 0.00025442395983446103, + -0.0001386178940249294, + -0.0023084169673437795, + -0.0037972717404351117, + -0.0024750482956968443, + 0.00047819692415633497, + 0.0006278524353735244, + 0.0002884145827032395, + 6.0086687577672194e-05, + 0.00015984903527359505, + 0.00013076328429894972, + -2.5800878220485355e-05, + 6.628613624260661e-05, + -5.688588925583826e-05, + 0.0009912209751877013, + -0.0015458367793954588, + 0.0011550254006520574, + -0.0002053350101820715, + 0.00025442395983446103, + -0.0001386178940249294, + -2.5800878220485355e-05, + 6.628613624260661e-05, + -5.688588925583826e-05, + 1.107874878420956e-05, + 3.610925005597957e-05, + 5.7617370361966106e-05, + 0.08117549477547316, + 0.08114113614809601, + 0.04321066218554899, + -0.0042698210887094756, + -0.028055890333413696, + 0.004459187313395557, + 0.006609081278645903, + -0.01365789640455347, + 0.004442219506041777, + -0.0004940053781725864, + 0.00018037876238472078, + 0.00013260358391050533, + -0.0042698210887094756, + -0.028055890333413696, + 0.004459187313395557, + 0.0002245920666084651, + 0.010251810426471235, + 0.0021208004210209893, + -0.0003476368662563878, + 0.005119789096242376, + 0.001664727607995041, + 2.5984622421969272e-05, + -6.906906404303842e-05, + -6.940359289189378e-06, + 0.006609081278645903, + -0.01365789640455347, + 0.004442219506041777, + -0.0003476368662563878, + 0.005119789096242376, + 0.001664727607995041, + 0.0005380928748086361, + 0.0025854624408587663, + 0.0013329567747795354, + -4.0220533369847886e-05, + -3.5193342467706435e-05, + -1.3498681287308147e-06, + -0.0004940053781725864, + 0.00018037876238472078, + 0.00013260358391050533, + 2.5984622421969272e-05, + -6.906906404303842e-05, + -6.940359289189378e-06, + -4.0220533369847886e-05, + -3.5193342467706435e-05, + -1.3498681287308147e-06, + 3.006342176767073e-06, + 4.824562311387045e-07, + 6.630819471081261e-07, + 0.08084534295710397, + 0.08007620046785922, + 0.04318359232633578, + -0.003514961371317468, + -0.029610367174357624, + 0.00705141407908563, + 0.006392223793721546, + -0.013904380172810598, + 0.005653865982526872, + -0.0004957420086391969, + 0.00018725660022660468, + 0.00010535902655255804, + -0.003514961371317468, + -0.029610367174357624, + 0.00705141407908563, + 0.00015282207966400038, + 0.011200415023747086, + 0.0019627034621147827, + -0.00027791854038728287, + 0.005308218848819103, + 0.0014661146197798886, + 2.1553672070272178e-05, + -7.21343531052449e-05, + 7.589927891641625e-06, + 0.006392223793721546, + -0.013904380172810598, + 0.005653865982526872, + -0.00027791854038728287, + 0.005308218848819103, + 0.0014661146197798886, + 0.000505415940293558, + 0.0025249764965886196, + 0.0011035399483654577, + -3.919698707756341e-05, + -3.443383888744642e-05, + 7.36067023659234e-06, + -0.0004957420086391969, + 0.00018725660022660468, + 0.00010535902655255804, + 2.1553672070272178e-05, + -7.21343531052449e-05, + 7.589927891641625e-06, + -3.919698707756341e-05, + -3.443383888744642e-05, + 7.36067023659234e-06, + 3.0398799750286706e-06, + 4.7117374780030843e-07, + 3.709850172844866e-07, + 0.08824416914577377, + 0.08841031832964345, + 0.046991191168442185, + -0.01908368486621122, + -0.013627978226537982, + -0.006172732739665619, + 0.0025300147502291905, + -0.00946246701600509, + 0.00137383932021576, + 0.0013223037759189785, + -0.0020080665962513952, + 0.001612020342719556, + -0.01908368486621122, + -0.013627978226537982, + -0.006172732739665619, + 0.004127037872284177, + 0.002104032802647033, + 0.0008219565018311581, + -0.0005471410141613001, + 0.0014417361235333486, + -0.00023522091933493125, + -0.0002859614272683931, + 0.00030382656746917786, + -0.0002302717865209098, + 0.0025300147502291905, + -0.00946246701600509, + 0.00137383932021576, + -0.0005471410141613001, + 0.0014417361235333486, + -0.00023522091933493125, + 7.253708316753789e-05, + 0.0010974675482311566, + 0.00031000839500943707, + 3.7911264729937024e-05, + 0.0002436032697585806, + 0.0001383896687079928, + 0.0013223037759189785, + -0.0020080665962513952, + 0.001612020342719556, + -0.0002859614272683931, + 0.00030382656746917786, + -0.0002302717865209098, + 3.7911264729937024e-05, + 0.0002436032697585806, + 0.0001383896687079928, + 1.9814196141630593e-05, + 5.5320775481054336e-05, + 8.616411421097294e-05, + 0.0816043135075429, + 0.045871069709159586, + 0.03411797054890584, + 0.008940980398834222, + -0.016994966275505105, + 0.0028946410008676643, + -0.0028277016984965876, + -0.0016943720651354953, + -0.0019068700621599224, + 0.0007974923419952768, + -0.00039800503308432656, + 0.00047361558275543883, + 0.008940980398834222, + -0.016994966275505105, + 0.0028946410008676643, + 0.0009796189325818984, + 0.01680356876963917, + 0.011729291715847814, + -0.00030981726790301725, + 0.00048100342351646547, + -0.00020573752422763347, + 8.73772854830902e-05, + 0.0005993183908307979, + 0.000508312467026976, + -0.0028277016984965876, + -0.0016943720651354953, + -0.0019068700621599224, + -0.00030981726790301725, + 0.00048100342351646547, + -0.00020573752422763347, + 9.798375296596796e-05, + 6.463589539179693e-05, + 0.00010674413965469554, + -2.763420649068537e-05, + 8.390269930829565e-06, + -2.8262404199754696e-05, + 0.0007974923419952768, + -0.00039800503308432656, + 0.00047361558275543883, + 8.73772854830902e-05, + 0.0005993183908307979, + 0.000508312467026976, + -2.763420649068537e-05, + 8.390269930829565e-06, + -2.8262404199754696e-05, + 7.793632569218599e-06, + 2.2885774653474212e-05, + 2.5657773580840297e-05, + 0.08027433059485879, + 0.05092026109768652, + 0.03478872236157367, + 0.008804521464516931, + -0.019644423567086303, + 0.0017259124503089002, + -0.00163711357270408, + -0.0023692456463071145, + -0.001687036613093842, + 0.0005957457354130663, + -0.00039395357639473457, + 0.00039267380988778863, + 0.008804521464516931, + -0.019644423567086303, + 0.0017259124503089002, + 0.0009656835210545394, + 0.01753807826449654, + 0.012306802957724437, + -0.00017955928730781874, + 0.0012220553384898365, + 0.00041153767026736766, + 6.534163631100654e-05, + 0.0005074534571176187, + 0.0004312057812361537, + -0.00163711357270408, + -0.0023692456463071145, + -0.001687036613093842, + -0.00017955928730781874, + 0.0012220553384898365, + 0.00041153767026736766, + 3.338727124936708e-05, + 0.00011976431924929113, + 0.00010187892789023534, + -1.2149630175648807e-05, + 2.9324148021795927e-05, + -2.3580878777221035e-06, + 0.0005957457354130663, + -0.00039395357639473457, + 0.00039267380988778863, + 6.534163631100654e-05, + 0.0005074534571176187, + 0.0004312057812361537, + -1.2149630175648807e-05, + 2.9324148021795927e-05, + -2.3580878777221035e-06, + 4.421251209855444e-06, + 1.5735236727682468e-05, + 1.8303040416037485e-05, + 0.0885959089744894, + 0.08950123748560682, + 0.04708790094267681, + -0.01883236920041784, + -0.014202897604481172, + -0.005919378080921625, + -0.0010540404502131311, + -0.00527918859542937, + -0.001446085665720195, + 0.0014576980457704635, + -0.002191739553669486, + 0.001737739331400457, + -0.01883236920041784, + -0.014202897604481172, + -0.005919378080921625, + 0.004003098267245816, + 0.0022552969624332043, + 0.0007489806317345848, + 0.00022405186808686643, + 0.0008346164018917332, + 0.00017140530099369946, + -0.0003098552528941437, + 0.0003438009683190744, + -0.00023168589932096698, + -0.0010540404502131311, + -0.00527918859542937, + -0.001446085665720195, + 0.00022405186808686643, + 0.0008346164018917332, + 0.00017140530099369946, + 1.2540096755544381e-05, + 0.0003181788551982623, + 6.657896375819341e-05, + -1.7342479153085018e-05, + 0.00013795105894594874, + -2.509945560272403e-05, + 0.0014576980457704635, + -0.002191739553669486, + 0.001737739331400457, + -0.0003098552528941437, + 0.0003438009683190744, + -0.00023168589932096698, + -1.7342479153085018e-05, + 0.00013795105894594874, + -2.509945560272403e-05, + 2.398399223213426e-05, + 6.475123853155195e-05, + 0.0001001721935438846, + 0.08868175307883389, + 0.08992834704903732, + 0.04692754772391478, + -0.018683158607934947, + -0.014637666289094709, + -0.00545259099366331, + -0.001561848329836696, + -0.00439062916680984, + -0.0024204617719031005, + 0.0013586103000872809, + -0.0015151543609422799, + 0.0005809934095628109, + -0.018683158607934947, + -0.014637666289094709, + -0.00545259099366331, + 0.003936101886246605, + 0.002385201001827394, + 0.0006394706620411215, + 0.00032904469132378805, + 0.0007097182089289066, + 0.0002702111706068483, + -0.0002862272208392222, + 0.00023738758155127888, + -8.805380662622022e-05, + -0.001561848329836696, + -0.00439062916680984, + -0.0024204617719031005, + 0.00032904469132378805, + 0.0007097182089289066, + 0.0002702111706068483, + 2.7507013796233727e-05, + 0.0002236914665257859, + 0.0001453645468046406, + -2.3927619317628336e-05, + 9.138608864934922e-05, + 8.271849422525462e-06, + 0.0013586103000872809, + -0.0015151543609422799, + 0.0005809934095628109, + -0.0002862272208392222, + 0.00023738758155127888, + -8.805380662622022e-05, + -2.3927619317628336e-05, + 9.138608864934922e-05, + 8.271849422525462e-06, + 2.081399931124955e-05, + 5.8035766376088874e-05, + 7.844943714496163e-05, + 0.07879608415274045, + 0.056708800172428415, + 0.04206150187947101, + 0.007200674299914883, + -0.029063622892702007, + 0.00917315865147715, + 0.0006941793927843112, + -0.004802953106038119, + -0.0003789138667705272, + 0.00020243563055491196, + -0.00042580711685072473, + 0.0005270225743267365, + 0.007200674299914883, + -0.029063622892702007, + 0.00917315865147715, + 0.0006580239479026371, + 0.019168672973798297, + 0.009510057789386713, + 6.343665128667011e-05, + 0.0030178900090746434, + 0.0009597124967761004, + 1.8499308157220428e-05, + 0.0003119153377230107, + 0.0002677273307295037, + 0.0006941793927843112, + -0.004802953106038119, + -0.0003789138667705272, + 6.343665128667011e-05, + 0.0030178900090746434, + 0.0009597124967761004, + 6.1155961561782195e-06, + 0.00047921615817248306, + 0.00014809604581473776, + 1.7834216586717346e-06, + 4.8260662321873705e-05, + 1.6460105535058497e-05, + 0.00020243563055491196, + -0.00042580711685072473, + 0.0005270225743267365, + 1.8499308157220428e-05, + 0.0003119153377230107, + 0.0002677273307295037, + 1.7834216586717346e-06, + 4.8260662321873705e-05, + 1.6460105535058497e-05, + 5.200789475620097e-07, + 5.2511546014891e-06, + 9.712171818838685e-06, + 0.07854917288414746, + 0.05916950699885964, + 0.04308242599068129, + 0.0063823123547790475, + -0.031005918148228635, + 0.011060002440382992, + 0.0014109385343704852, + -0.005841368754555568, + 0.0004123992878448722, + 8.435579375703341e-05, + -0.0003722173288034269, + 0.0005074333976557792, + 0.0063823123547790475, + -0.031005918148228635, + 0.011060002440382992, + 0.0005185784840031849, + 0.019076487124728363, + 0.008404622714365866, + 0.0001146422057559814, + 0.0035298637773298115, + 0.0010746266440449339, + 6.854114498274528e-06, + 0.000245174035594456, + 0.00022081250861973417, + 0.0014109385343704852, + -0.005841368754555568, + 0.0004123992878448722, + 0.0001146422057559814, + 0.0035298637773298115, + 0.0010746266440449339, + 2.534396575642745e-05, + 0.0006543922716058336, + 0.00017257905076041263, + 1.5152398890915379e-06, + 4.505458109545031e-05, + 2.0618589312870243e-05, + 8.435579375703341e-05, + -0.0003722173288034269, + 0.0005074333976557792, + 6.854114498274528e-06, + 0.000245174035594456, + 0.00022081250861973417, + 1.5152398890915379e-06, + 4.505458109545031e-05, + 2.0618589312870243e-05, + 9.059165970944633e-08, + 3.2297025999813855e-06, + 7.449790940527913e-06, + 0.08085824646921376, + 0.06446084590500122, + 0.04406218404340387, + 0.005646069765096157, + -0.03231157840660647, + 0.01046237921724453, + 0.002208222903208411, + -0.007010994841766939, + 0.0008980880675393642, + -2.8401078379576468e-05, + -0.0002827556569339599, + 0.00043987188227133394, + 0.005646069765096157, + -0.03231157840660647, + 0.01046237921724453, + 0.0003942467860030868, + 0.018851625839517216, + 0.008084210726586386, + 0.00015419306147264637, + 0.004063194695230889, + 0.001415645285521217, + -1.9831554224479345e-06, + 0.00017705440961898606, + 0.0001715787142366964, + 0.002208222903208411, + -0.007010994841766939, + 0.0008980880675393642, + 0.00015419306147264637, + 0.004063194695230889, + 0.001415645285521217, + 6.0306135776896726e-05, + 0.0008760029589011239, + 0.0002764784220823359, + -7.756278981077911e-07, + 3.805495538332446e-05, + 2.3380080234204602e-05, + -2.8401078379576468e-05, + -0.0002827556569339599, + 0.00043987188227133394, + -1.9831554224479345e-06, + 0.00017705440961898606, + 0.0001715787142366964, + -7.756278981077911e-07, + 3.805495538332446e-05, + 2.3380080234204602e-05, + 9.975745064295473e-09, + 1.7101567746646416e-06, + 5.196030034411188e-06, + 0.07995415207102448, + 0.062310787222083094, + 0.04033082231785229, + 0.00651527828169307, + -0.02772332774012974, + 0.004047848511775011, + 0.0014489120934043766, + -0.0053624432040308145, + -0.0007087245327621548, + 8.614720134337107e-05, + -0.0003006680440480103, + 0.0003725366526629587, + 0.00651527828169307, + -0.02772332774012974, + 0.004047848511775011, + 0.0005309149054597372, + 0.018046471084353245, + 0.010250224407479054, + 0.00011806848362114107, + 0.0033384955609442935, + 0.0016524635373287586, + 7.019935493062554e-06, + 0.00023429979825525046, + 0.00019640934650727097, + 0.0014489120934043766, + -0.0053624432040308145, + -0.0007087245327621548, + 0.00011806848362114107, + 0.0033384955609442935, + 0.0016524635373287586, + 2.6256875972476973e-05, + 0.0006203741886753128, + 0.00031424155792977014, + 1.5611412116342981e-06, + 4.26415761820232e-05, + 2.129645703711052e-05, + 8.614720134337107e-05, + -0.0003006680440480103, + 0.0003725366526629587, + 7.019935493062554e-06, + 0.00023429979825525046, + 0.00019640934650727097, + 1.5611412116342981e-06, + 4.26415761820232e-05, + 2.129645703711052e-05, + 9.281994877142622e-08, + 3.2200578252370486e-06, + 6.009926329422392e-06, + 0.08027445771811868, + 0.05390190979358749, + 0.0424393906304682, + 0.008049077947898048, + -0.027999558331750163, + 0.009256434455012678, + -0.0001335778455983975, + -0.0038983080094042834, + -0.0009085617499457149, + 0.00034429281500384756, + -0.0005053143754700818, + 0.0005981824895414831, + 0.008049077947898048, + -0.027999558331750163, + 0.009256434455012678, + 0.0008070768417874403, + 0.019701992650163494, + 0.01022267051451255, + -1.3393780810195543e-05, + 0.00250203458981407, + 0.0006341362742608748, + 3.452206073566183e-05, + 0.00040063662383074645, + 0.00033606178067636727, + -0.0001335778455983975, + -0.0038983080094042834, + -0.0009085617499457149, + -1.3393780810195543e-05, + 0.00250203458981407, + 0.0006341362742608748, + 2.2227544529001508e-07, + 0.00032605848065892466, + 0.00010389114567597566, + -5.729081676853388e-07, + 4.9323554689576255e-05, + 8.05198217148453e-06, + 0.00034429281500384756, + -0.0005053143754700818, + 0.0005981824895414831, + 3.452206073566183e-05, + 0.00040063662383074645, + 0.00033606178067636727, + -5.729081676853388e-07, + 4.9323554689576255e-05, + 8.05198217148453e-06, + 1.476653294619748e-06, + 8.437632630210478e-06, + 1.3583680684396652e-05, + 0.08153736276361251, + 0.0758454859752082, + 0.04462970221826504, + 0.0005898167418276658, + -0.033752593774499684, + 0.0118394766862575, + 0.005046157001232667, + -0.012019118750318603, + 0.004897193593688144, + -0.00040156005351728996, + 8.046706755705027e-05, + 0.00018306895341372423, + 0.0005898167418276658, + -0.033752593774499684, + 0.0118394766862575, + 4.266556792482534e-06, + 0.015206563217933018, + 0.003700239810375496, + 3.6502380998593525e-05, + 0.005428311733804077, + 0.0015421377241256254, + -2.90476456910142e-06, + -3.648571648634439e-05, + 4.6112074177716e-05, + 0.005046157001232667, + -0.012019118750318603, + 0.004897193593688144, + 3.6502380998593525e-05, + 0.005428311733804077, + 0.0015421377241256254, + 0.00031229487461977473, + 0.0019386974485701934, + 0.0006429161515924668, + -2.4851614116417373e-05, + -1.3040852682351178e-05, + 1.902260509613629e-05, + -0.00040156005351728996, + 8.046706755705027e-05, + 0.00018306895341372423, + -2.90476456910142e-06, + -3.648571648634439e-05, + 4.6112074177716e-05, + -2.4851614116417373e-05, + -1.3040852682351178e-05, + 1.902260509613629e-05, + 1.977626834072314e-06, + 8.782954049540307e-08, + 7.61695348771759e-07, + 0.08120611487021459, + 0.0768793585794507, + 0.044201260206635035, + -0.0003089047511802967, + -0.032979646834312565, + 0.011002171511836774, + 0.005386381359248366, + -0.01256357648611214, + 0.0052563987654420065, + -0.0004344571128934742, + 0.00012194335384740959, + 0.00015024490156695622, + -0.0003089047511802967, + -0.032979646834312565, + 0.011002171511836774, + 1.175061083198806e-06, + 0.01429817442371814, + 0.003204858611842136, + -2.0489575153300376e-05, + 0.005460730052439272, + 0.0015318596454089951, + 1.6526571499124116e-06, + -5.319401187748795e-05, + 3.4356876471606116e-05, + 0.005386381359248366, + -0.01256357648611214, + 0.0052563987654420065, + -2.0489575153300376e-05, + 0.005460730052439272, + 0.0015318596454089951, + 0.0003572773330386223, + 0.0020868112781435486, + 0.0007321998206053676, + -2.8817432012630515e-05, + -2.0345417842589317e-05, + 1.64097415001788e-05, + -0.0004344571128934742, + 0.00012194335384740959, + 0.00015024490156695622, + 1.6526571499124116e-06, + -5.319401187748795e-05, + 3.4356876471606116e-05, + -2.8817432012630515e-05, + -2.0345417842589317e-05, + 1.64097415001788e-05, + 2.3243690853256834e-06, + 1.9859801641663652e-07, + 5.305270107344859e-07, + 0.08841036693860684, + 0.08859210571183349, + 0.04710940799204229, + -0.019193088502153535, + -0.013547796887338658, + -0.00630090914730336, + 0.0015502054431146453, + -0.00840893757391369, + 0.0008078596042509511, + 0.001447584868706341, + -0.0022013727150305014, + 0.0018073966606482856, + -0.019193088502153535, + -0.013547796887338658, + -0.00630090914730336, + 0.00416664537211232, + 0.0020749188618904174, + 0.0008534329144231097, + -0.00033653553645898233, + 0.0012740589367884944, + -0.00014766154262181745, + -0.00031425754084645277, + 0.0003312831640010272, + -0.00025960343672681646, + 0.0015502054431146453, + -0.00840893757391369, + 0.0008078596042509511, + -0.00033653553645898233, + 0.0012740589367884944, + -0.00014766154262181745, + 2.7181619068847884e-05, + 0.0008429050165702449, + 0.00016071901879689194, + 2.538224894369306e-05, + 0.00022915948994476013, + 9.722719154974186e-05, + 0.001447584868706341, + -0.0022013727150305014, + 0.0018073966606482856, + -0.00031425754084645277, + 0.0003312831640010272, + -0.00025960343672681646, + 2.538224894369306e-05, + 0.00022915948994476013, + 9.722719154974186e-05, + 2.370199360854022e-05, + 6.382855156261187e-05, + 9.921198159114303e-05, + 0.08027165149909028, + 0.05763178275698511, + 0.029994108799196513, + 0.008684501030949475, + -0.014906575908207462, + -0.004779007692144345, + -0.00125539075678722, + -0.002534630139755654, + -0.0017288029432134411, + 0.0005318526042769866, + -0.00017221426369408007, + 0.00013045458117518725, + 0.008684501030949475, + -0.014906575908207462, + -0.004779007692144345, + 0.0009395665437058713, + 0.015695419337284244, + 0.013878645354619927, + -0.00013581933494524664, + 0.0012013462983996596, + 0.001003756646468983, + 5.7540543939213686e-05, + 0.00043977110122702084, + 0.00039177681980954917, + -0.00125539075678722, + -0.002534630139755654, + -0.0017288029432134411, + -0.00013581933494524664, + 0.0012013462983996596, + 0.001003756646468983, + 1.963340634949625e-05, + 0.00013662926858854697, + 0.00014008236586078772, + -8.317791286380934e-06, + 2.5792063084122442e-05, + 1.5387471228348036e-05, + 0.0005318526042769866, + -0.00017221426369408007, + 0.00013045458117518725, + 5.7540543939213686e-05, + 0.00043977110122702084, + 0.00039177681980954917, + -8.317791286380934e-06, + 2.5792063084122442e-05, + 1.5387471228348036e-05, + 3.523874087471822e-06, + 1.3707799875930062e-05, + 1.35433091955606e-05, + 0.0793142752823978, + 0.05611502715798, + 0.04539340715793262, + 0.007122945967979686, + -0.032065022829769065, + 0.014597101215421834, + 0.0008213370196230488, + -0.005313214006144207, + 0.00035752924067704403, + 0.00018357968667540524, + -0.000477958620672044, + 0.0006505731114062052, + 0.007122945967979686, + -0.032065022829769065, + 0.014597101215421834, + 0.0006396876108633874, + 0.020162674024782265, + 0.008211728111002892, + 7.376149112434509e-05, + 0.0032862905806140047, + 0.0006234540817981721, + 1.6486668816574986e-05, + 0.0003121509323671534, + 0.0002783564989658976, + 0.0008213370196230488, + -0.005313214006144207, + 0.00035752924067704403, + 7.376149112434509e-05, + 0.0032862905806140047, + 0.0006234540817981721, + 8.505335230024918e-06, + 0.000537105632297323, + 7.631619050806612e-05, + 1.901054913260655e-06, + 5.0563626164148286e-05, + 1.5119909996892903e-05, + 0.00018357968667540524, + -0.000477958620672044, + 0.0006505731114062052, + 1.6486668816574986e-05, + 0.0003121509323671534, + 0.0002783564989658976, + 1.901054913260655e-06, + 5.0563626164148286e-05, + 1.5119909996892903e-05, + 4.249109159712555e-07, + 4.899140603756593e-06, + 1.0683348498493131e-05, + 0.07939738754983086, + 0.0541131133396972, + 0.04444010653143872, + 0.007623099824559078, + -0.0303539966619633, + 0.012802115050560597, + 0.00029141081185905923, + -0.004520723289976108, + -0.00030304435194430517, + 0.0002704530199769502, + -0.0005147667248894351, + 0.0006613398991426294, + 0.007623099824559078, + -0.0303539966619633, + 0.012802115050560597, + 0.0007319088540378106, + 0.0200750621158769, + 0.009016333053510444, + 2.797892698123347e-05, + 0.0028750512946526274, + 0.0005524241544113606, + 2.596672803426709e-05, + 0.00036285761621867706, + 0.0003112572867563393, + 0.00029141081185905923, + -0.004520723289976108, + -0.00030304435194430517, + 2.797892698123347e-05, + 0.0028750512946526274, + 0.0005524241544113606, + 1.0695598921949282e-06, + 0.00041541712995138744, + 7.887194909307643e-05, + 9.926388833858467e-07, + 5.1250948964673984e-05, + 9.986455309163436e-06, + 0.0002704530199769502, + -0.0005147667248894351, + 0.0006613398991426294, + 2.596672803426709e-05, + 0.00036285761621867706, + 0.0003112572867563393, + 9.926388833858467e-07, + 5.1250948964673984e-05, + 9.986455309163436e-06, + 9.212499084903258e-07, + 6.69838325659766e-06, + 1.2577812861163218e-05 + ] + ] + ] + ], + [ + 6, + [ + [ + [ + 1, + 1 + ], + [ + 0.8202660410581176, + 1.3783305229198652e-08, + 1.9388936004002563e-08, + -0.16871555566587237, + -7.116486855350842e-08, + -9.495656328484851e-08, + -0.022611008488998524, + 7.090428903904508e-08, + 9.427672204147422e-08, + -0.0003321191598136784, + 5.375969855392494e-07, + 7.161734441208312e-07, + -0.16871555566587237, + -7.116486855350842e-08, + -9.495656328484851e-08, + 0.03470208115275039, + 3.675623648834279e-07, + 4.664803127431876e-07, + 0.0046507214372377694, + -3.662112734948917e-07, + -4.6318893069733506e-07, + 6.831157915908079e-05, + -2.7765822471941415e-06, + -3.5184839283974228e-06, + -0.022611008488998524, + 7.090428903904508e-08, + 9.427672204147422e-08, + 0.0046507214372377694, + -3.662112734948917e-07, + -4.6318893069733506e-07, + 0.0006232827878989808, + 3.648665504403405e-07, + 4.5992339303393143e-07, + 9.155016501986424e-06, + 2.766391155766133e-06, + 3.493676069036286e-06, + -0.0003321191598136784, + 5.375969855392494e-07, + 7.161734441208312e-07, + 6.831157915908079e-05, + -2.7765822471941415e-06, + -3.5184839283974228e-06, + 9.155016501986424e-06, + 2.766391155766133e-06, + 3.493676069036286e-06, + 1.3447239163169065e-07, + 2.0974590210222278e-05, + 2.653872529029952e-05, + 0.8184595127141583, + 6.370738326275266e-06, + 7.542308123118662e-06, + -0.17363365362286007, + -2.193801658752576e-05, + -2.5982336842400286e-05, + -0.008535568112017174, + 5.1770419289532755e-05, + 6.126735175571397e-05, + 0.009942360290446534, + 4.825948948556954e-05, + 5.7193452521105975e-05, + -0.17363365362286007, + -2.193801658752576e-05, + -2.5982336842400286e-05, + 0.03683584246023978, + 7.554499983436288e-05, + 8.950632515343603e-05, + 0.0018107943691943141, + -0.00017827348193604067, + -0.00021105658435449287, + -0.0021092409777733025, + -0.00016618622903781332, + -0.00019702851684866456, + -0.008535568112017174, + 5.1770419289532755e-05, + 6.126735175571397e-05, + 0.0018107943691943141, + -0.00017827348193604067, + -0.00021105658435449287, + 8.90159157088677e-05, + 0.00042071004706740437, + 0.0004977300177951171, + -0.0001036871001375475, + 0.0003921543988147507, + 0.0004645309463644889, + 0.009942360290446534, + 4.825948948556954e-05, + 5.7193452521105975e-05, + -0.0021092409777733025, + -0.00016618622903781332, + -0.00019702851684866456, + -0.0001036871001375475, + 0.0003921543988147507, + 0.0004645309463644889, + 0.00012077632015937115, + 0.0003656022701555327, + 0.0004337865506464694, + 0.8187112047152122, + 4.7757327964888556e-06, + 5.8152983259790615e-06, + -0.17271908027856436, + -1.59398893120749e-05, + -1.940149387311266e-05, + -0.007087529761360099, + 4.9777846933419536e-05, + 6.076111834389497e-05, + 0.011510006841960532, + 4.6905290075033776e-05, + 5.6973970071364327e-05, + -0.17271908027856436, + -1.59398893120749e-05, + -1.940149387311266e-05, + 0.036437611358513346, + 5.3205046585807555e-05, + 6.473764813203856e-05, + 0.001495217867764359, + -0.00016611754129532933, + -0.0002026247108430908, + -0.0024282039677653235, + -0.00015657260744260642, + -0.0001901417144191344, + -0.007087529761360099, + 4.9777846933419536e-05, + 6.076111834389497e-05, + 0.001495217867764359, + -0.00016611754129532933, + -0.0002026247108430908, + 6.135628513309362e-05, + 0.0005191005223811929, + 0.0006358393058538451, + -9.964138218217044e-05, + 0.0004887242581981943, + 0.0005946563626503011, + 0.011510006841960532, + 4.6905290075033776e-05, + 5.6973970071364327e-05, + -0.0024282039677653235, + -0.00015657260744260642, + -0.0001901417144191344, + -9.964138218217044e-05, + 0.0004887242581981943, + 0.0005946563626503011, + 0.0001618156154929642, + 0.0004608017512073274, + 0.0005586065183054692, + 0.8674680361948187, + 0.0038681935321049628, + 0.0037214700267483303, + -0.006458649713458583, + 0.013030838541598744, + 0.012142707036700805, + 0.036023326595307985, + 0.004799358540870792, + 0.004533806219017185, + 0.0002310194260198921, + 0.0003103402017691572, + 0.00031182944162390196, + -0.006458649713458583, + 0.013030838541598744, + 0.012142707036700805, + 4.808725437785508e-05, + 0.0449814893361873, + 0.04287971319295798, + -0.0002682082085850584, + 0.016797702070144995, + 0.016737580027657063, + -1.7200328858360931e-06, + 0.0010346018049755211, + 0.0009862908521236665, + 0.036023326595307985, + 0.004799358540870792, + 0.004533806219017185, + -0.0002682082085850584, + 0.016797702070144995, + 0.016737580027657063, + 0.0014959399134572683, + 0.006324139779934571, + 0.006706534525879072, + 9.593538765855073e-06, + 0.0003784830511042471, + 0.0003607067644765586, + 0.0002310194260198921, + 0.0003103402017691572, + 0.00031182944162390196, + -1.7200328858360931e-06, + 0.0010346018049755211, + 0.0009862908521236665, + 9.593538765855073e-06, + 0.0003784830511042471, + 0.0003607067644765586, + 6.152385214407416e-08, + 2.502687889122976e-05, + 2.6502682027454703e-05, + 0.8203438705411318, + 7.499554887997754e-11, + 4.222370405237405e-11, + -0.16826891559246257, + 1.4350420707914585e-11, + -1.6693193641295116e-11, + -0.023049954547342287, + -9.965879142818327e-12, + 5.409317471259439e-13, + -0.0034942167758270923, + 2.6534677025961147e-12, + -8.609089449110021e-13, + -0.16826891559246257, + 1.4350420707914585e-11, + -1.6693193641295116e-11, + 0.03451531604177887, + 7.003016609501285e-12, + 9.676215556461402e-12, + 0.004728006139155235, + -3.0113619452995354e-12, + -9.57524531455723e-13, + 0.0007167336635618041, + 9.267945440985093e-13, + 6.266383381606944e-13, + -0.023049954547342287, + -9.965879142818327e-12, + 5.409317471259439e-13, + 0.004728006139155235, + -3.0113619452995354e-12, + -9.57524531455723e-13, + 0.000647655725499696, + 1.6108345103256238e-12, + 1.866902135046456e-13, + 9.818021533853476e-05, + -4.61322224556628e-13, + -8.022851133296883e-14, + -0.0034942167758270923, + 2.6534677025961147e-12, + -8.609089449110021e-13, + 0.0007167336635618041, + 9.267945440985093e-13, + 6.266383381606944e-13, + 9.818021533853476e-05, + -4.61322224556628e-13, + -8.022851133296883e-14, + 1.488345474979605e-05, + 1.3513446259980176e-13, + 4.4191787419114724e-14, + 0.8672237498488169, + 0.0036611181717604744, + 0.003184292377877243, + 0.0017052962909641523, + 0.01339508323155547, + 0.01204419574320825, + 0.03332814152416371, + 0.00459608651049331, + 0.004381756667869378, + 0.0006416614983072929, + 0.00032144336127778485, + 0.00028170244800201905, + 0.0017052962909641523, + 0.01339508323155547, + 0.01204419574320825, + 3.353270064943509e-06, + 0.049036687669236426, + 0.04572410856502601, + 6.553597746347775e-05, + 0.016834048253642146, + 0.016728952454615243, + 1.2617539283358919e-06, + 0.0011755994007245738, + 0.0010639994412258178, + 0.03332814152416371, + 0.00459608651049331, + 0.004381756667869378, + 6.553597746347775e-05, + 0.016834048253642146, + 0.016728952454615243, + 0.001280828641568367, + 0.005782264413914534, + 0.006187140441442044, + 2.465959359383378e-05, + 0.0004031776622696151, + 0.00038657816245081945, + 0.0006416614983072929, + 0.00032144336127778485, + 0.00028170244800201905, + 1.2617539283358919e-06, + 0.0011755994007245738, + 0.0010639994412258178, + 2.465959359383378e-05, + 0.0004031776622696151, + 0.00038657816245081945, + 4.7476730022873215e-07, + 2.823414959360755e-05, + 2.496068575222155e-05, + 0.8189567567981659, + 3.7469244475303743e-06, + 4.511116275829683e-06, + -0.1724880949018791, + -1.3202900723393811e-05, + -1.585964424695482e-05, + -0.0123852714273394, + 2.926494535211375e-05, + 3.518098428003233e-05, + 0.008938978170673744, + 3.43075976236835e-05, + 4.1152845799023594e-05, + -0.1724880949018791, + -1.3202900723393811e-05, + -1.585964424695482e-05, + 0.03632932097562771, + 4.6522968298125735e-05, + 5.576097222291165e-05, + 0.0026085771386717424, + -0.00010311612320939872, + -0.0001236625306620688, + -0.0018827212819601848, + -0.00012089987116195161, + -0.0001447515229546549, + -0.0123852714273394, + 2.926494535211375e-05, + 3.518098428003233e-05, + 0.0026085771386717424, + -0.00010311612320939872, + -0.0001236625306620688, + 0.00018730530892569982, + 0.0002286275064877371, + 0.0002745344906641135, + -0.0001351862232136651, + 0.0002678257816718792, + 0.00032048703488047394, + 0.008938978170673744, + 3.43075976236835e-05, + 4.1152845799023594e-05, + -0.0018827212819601848, + -0.00012089987116195161, + -0.0001447515229546549, + -0.0001351862232136651, + 0.0002678257816718792, + 0.00032048703488047394, + 9.756965807106051e-05, + 0.0003144845130461581, + 0.0003768609078245854, + 0.8190920875030772, + 2.9900248332323584e-06, + 3.7128183514156874e-06, + -0.1720199748266555, + -1.0543863816348636e-05, + -1.3007455986704037e-05, + -0.011457820619844431, + 2.8636578297174573e-05, + 3.5429514724348385e-05, + 0.009817634701938699, + 3.295843257097174e-05, + 4.050275085966948e-05, + -0.1720199748266555, + -1.0543863816348636e-05, + -1.3007455986704037e-05, + 0.036126428506430934, + 3.7182693269207894e-05, + 4.557831948000244e-05, + 0.002406291117525377, + -0.00010097421026984224, + -0.00012408561019145847, + -0.0020618307758692024, + -0.00011623828210818754, + -0.0001419932796097383, + -0.011457820619844431, + 2.8636578297174573e-05, + 3.5429514724348385e-05, + 0.002406291117525377, + -0.00010097421026984224, + -0.00012408561019145847, + 0.00016027703766096878, + 0.00027434769203095346, + 0.0003383368269243264, + -0.00013733339516059097, + 0.0003155078650256009, + 0.0003860132072277701, + 0.009817634701938699, + 3.295843257097174e-05, + 4.050275085966948e-05, + -0.0020618307758692024, + -0.00011623828210818754, + -0.0001419932796097383, + -0.00013733339516059097, + 0.0003155078650256009, + 0.0003860132072277701, + 0.00011767413287379468, + 0.000363552370218397, + 0.00044300659467827886, + 0.8672244947840322, + 0.0036265413393463623, + 0.0031852900891954014, + -0.00014615880845957326, + 0.013191343767007969, + 0.011917345507920752, + 0.03388899835911581, + 0.004612575646505152, + 0.0044051253091759775, + 0.0006029446910732545, + 0.00031784054670085603, + 0.0002812040833886795, + -0.00014615880845957326, + 0.013191343767007969, + 0.011917345507920752, + 2.4633064931638234e-08, + 0.0481124316444124, + 0.04505292713418608, + -5.711526426949352e-06, + 0.01684280220306915, + 0.016774217190901775, + -1.0161806792166155e-07, + 0.0011556952692443239, + 0.0010508661078576492, + 0.03388899835911581, + 0.004612575646505152, + 0.0044051253091759775, + -5.711526426949352e-06, + 0.01684280220306915, + 0.016774217190901775, + 0.00132429862935336, + 0.00589931347760574, + 0.0063108680639576194, + 2.3561594223082524e-05, + 0.00040402650801662116, + 0.0003883559767234491, + 0.0006029446910732545, + 0.00031784054670085603, + 0.0002812040833886795, + -1.0161806792166155e-07, + 0.0011556952692443239, + 0.0010508661078576492, + 2.3561594223082524e-05, + 0.00040402650801662116, + 0.0003883559767234491, + 4.192020666851166e-07, + 2.785928994469376e-05, + 2.483558096294032e-05, + 0.8203427258827819, + 4.4686697524881033e-07, + 3.2820971883895626e-07, + -0.16823610752510978, + 5.396075604163541e-08, + -9.428762085122638e-08, + -0.023058803697620953, + -5.119287112076862e-08, + -4.371689503155379e-09, + -0.0034908684449869967, + 1.2703883916677703e-08, + -3.3906753344447427e-09, + -0.16823610752510978, + 5.396075604163541e-08, + -9.428762085122638e-08, + 0.03450190631573241, + 3.477098769469262e-08, + 4.737952456859181e-08, + 0.004728905682803202, + -1.351298779702979e-08, + -3.6495584679519074e-09, + 0.0007159082424176484, + 4.315733894688039e-09, + 2.862411211603307e-09, + -0.023058803697620953, + -5.119287112076862e-08, + -4.371689503155379e-09, + 0.004728905682803202, + -1.351298779702979e-08, + -3.6495584679519074e-09, + 0.0006481540107437888, + 7.766858853980593e-09, + 1.2440476436718571e-09, + 9.812392755790262e-05, + -2.177111075985069e-09, + -4.113147699975747e-10, + -0.0034908684449869967, + 1.2703883916677703e-08, + -3.3906753344447427e-09, + 0.0007159082424176484, + 4.315733894688039e-09, + 2.862411211603307e-09, + 9.812392755790262e-05, + -2.177111075985069e-09, + -4.113147699975747e-10, + 1.4854965023420226e-05, + 6.350125836072999e-10, + 2.107486331603971e-10 + ] + ], + [ + [ + 1, + 6 + ], + [ + 0.4330328696851587, + 0.0, + 0.0, + -0.21946608850243995, + 0.0, + 0.0, + 0.03033114575241354, + 0.0, + 0.0, + -0.017432807776747956, + 0.0, + 0.0, + -0.08906790915819766, + 0.0, + 0.0, + 0.045140650981650494, + 0.0, + 0.0, + -0.006238629729203237, + 0.0, + 0.0, + 0.0035856486842687466, + 0.0, + 0.0, + -0.011936749057459492, + 0.0, + 0.0, + 0.006049683080595042, + 0.0, + 0.0, + -0.0008360919016032781, + 0.0, + 0.0, + 0.00048054331752983, + 0.0, + 0.0, + -0.00017533154568488484, + 0.0, + 0.0, + 8.886006401898627e-05, + 0.0, + 0.0, + -1.228083833689279e-05, + 0.0, + 0.0, + 7.05840444709654e-06, + 0.0, + 0.0, + 0.4318329586749047, + 2.2296107658702812e-06, + 2.7207867904905316e-06, + -0.22072447145126906, + -7.93922158140461e-06, + -9.688939729595166e-06, + 0.03457471564210269, + 1.594121547426598e-05, + 1.9448501030637522e-05, + -0.011412919029196977, + 2.1700259615709456e-05, + 2.6495462169609955e-05, + -0.09161202625752828, + -7.677845252865065e-06, + -9.372891600810614e-06, + 0.04682601378162899, + 2.7339352528843005e-05, + 3.3377617874978736e-05, + -0.007334918962578379, + -5.489486659624116e-05, + -6.699852138195441e-05, + 0.0024212154648551574, + -7.472660153369018e-05, + -9.127473556439875e-05, + -0.0045035088168995825, + 1.8118027811877552e-05, + 2.2099834513795293e-05, + 0.002301896099678269, + -6.451486493446365e-05, + -7.86992811735848e-05, + -0.0003605735356879651, + 0.00012953982360465853, + 0.00015797219238960507, + 0.00011902329463750708, + 0.0001763383606057012, + 0.0002152117657147752, + 0.005245755952176058, + 1.6890441912694676e-05, + 2.063405496654805e-05, + -0.002681283784960198, + -6.014366408945135e-05, + -7.347952277877454e-05, + 0.00042000156942836625, + 0.00012076286054384086, + 0.00014749462937916954, + -0.00013864015408371062, + 0.0001643905654476281, + 0.00020093776722330376, + 0.4320976292520026, + 1.9312259165244297e-06, + 2.389803488217855e-06, + -0.2208597535599295, + -6.876729656018699e-06, + -8.510281674347817e-06, + 0.03459590649786794, + 1.3807830916526118e-05, + 1.7082593816639026e-05, + -0.011419914011412175, + 1.879615240770928e-05, + 2.3272293197021586e-05, + -0.09115730270347831, + -6.446320476411165e-06, + -7.974826043117158e-06, + 0.04659358915051211, + 2.295412608801145e-05, + 2.8398994421697332e-05, + -0.0072985115108977735, + -4.608974144889976e-05, + -5.70049858595345e-05, + 0.0024091975699752533, + -6.274047024059219e-05, + -7.766014686381921e-05, + -0.003740641131450009, + 2.0124470578588485e-05, + 2.4951301574629312e-05, + 0.0019119685518255035, + -7.165942754564549e-05, + -8.885358381497874e-05, + -0.0002994945171297157, + 0.0001438854380816503, + 0.0001783548112207806, + 9.88614543955234e-05, + 0.00019586658033274459, + 0.00024297981350973136, + 0.006074726521930873, + 1.8971009316174397e-05, + 2.3425734479864342e-05, + -0.0031049987589613754, + -6.755217049071389e-05, + -8.342091717373611e-05, + 0.000486373116919537, + 0.00013563844950102927, + 0.00016744987985366875, + -0.0001605490283373824, + 0.00018464022224630078, + 0.0002281235942029402, + 0.4414637143328201, + 0.0007140479676179649, + 0.0007196058181217774, + -0.151697097609411, + 0.005710937771949558, + 0.00582709681471064, + 0.05415570531780665, + 0.0020178552811408886, + 0.002075763573615907, + -0.017348206865466984, + 6.1561613623528475e-06, + 4.914296353477582e-06, + -0.003286875565565721, + 0.0024729334095093623, + 0.002570893022633668, + 0.001129446129571838, + 0.019778459510214716, + 0.020818123152827654, + -0.0004032110879465838, + 0.006988356478255543, + 0.007415957394528971, + 0.00012916440332736933, + 2.1320384340675174e-05, + 1.7557015088184714e-05, + 0.01833265422798516, + 0.0009253861492504176, + 0.0010121422022466345, + -0.006299522129616384, + 0.007401215258721508, + 0.008195946244764097, + 0.0022489228170529093, + 0.002615083878172508, + 0.002919609405363933, + -0.0007204186156518284, + 7.978212551008682e-06, + 6.912071315215015e-06, + 0.0001175682441754813, + 5.6594599433087796e-05, + 5.81414320400095e-05, + -4.039915588398598e-05, + 0.0004526421896682737, + 0.0004708074127684733, + 1.4422456432057338e-05, + 0.00015993282878610374, + 0.0001677138562630309, + -4.620081231021239e-06, + 4.879300861398406e-07, + 3.9705658329159176e-07, + 0.43315808023919244, + 0.0, + 0.0, + -0.21952954666568056, + 0.0, + 0.0, + 0.03033991594015218, + 0.0, + 0.0, + -0.017437848436875396, + 0.0, + 0.0, + -0.0888493753160886, + 0.0, + 0.0, + 0.04502989549196225, + 0.0, + 0.0, + -0.006223322850024148, + 0.0, + 0.0, + 0.003576851064667788, + 0.0, + 0.0, + -0.01217084008288061, + 0.0, + 0.0, + 0.006168323131499378, + 0.0, + 0.0, + -0.0008524884606371044, + 0.0, + 0.0, + 0.0004899672299718468, + 0.0, + 0.0, + -0.0018450168093027222, + 0.0, + 0.0, + 0.0009350759508240592, + 0.0, + 0.0, + -0.00012923146873192615, + 0.0, + 0.0, + 7.427570891980616e-05, + 0.0, + 0.0, + 0.4424770559070094, + 0.0007904753869029691, + 0.0007797474609025577, + -0.14962382021258003, + 0.005811445535415732, + 0.005803354156271036, + 0.053170151608647694, + 0.0019108112878135318, + 0.0019247499890995804, + -0.01722129912847531, + 1.6532281182308686e-05, + 1.507666961182923e-05, + 0.0008700805096798867, + 0.0028942260414171568, + 0.0029702878921455526, + -0.00029421812501431233, + 0.021277875675264124, + 0.022106686393376478, + 0.0001045530203065071, + 0.006996194797527107, + 0.007331939986585234, + -3.3863714565580986e-05, + 6.05308647361363e-05, + 5.743147807119493e-05, + 0.017004767158458178, + 0.0009937517552740759, + 0.0010945969202781902, + -0.005750169845210331, + 0.00730590009149516, + 0.00814665504570555, + 0.002043373855920314, + 0.002402190002021279, + 0.00270193301807643, + -0.0006618290777712668, + 2.0783674881986542e-05, + 2.1164385846230237e-05, + 0.00032739012360926166, + 6.936405056123659e-05, + 6.885994598372461e-05, + -0.00011070712105936003, + 0.0005099531353301082, + 0.0005124975376805827, + 3.934075739090224e-05, + 0.00016767329252358987, + 0.0001699757766805148, + -1.2742091765247362e-05, + 1.4507042304190088e-06, + 1.3314293500658922e-06, + 0.4321414690989253, + 1.220703369504054e-06, + 1.5024861167880829e-06, + -0.22041375304067373, + -4.53352726949245e-06, + -5.580616272193026e-06, + 0.03308735534203895, + 7.969263953047639e-06, + 9.806904856148208e-06, + -0.011757094806284927, + 1.573197173519251e-05, + 1.937558166823872e-05, + -0.09101733164080027, + -4.301586845423016e-06, + -5.283863277633895e-06, + 0.04642338931398412, + 1.5975511949097212e-05, + 1.962561454494018e-05, + -0.006968835461597342, + -2.8082564400605353e-05, + -3.448840149513322e-05, + 0.0024762710214950457, + -5.5437253930219494e-05, + -6.813901527320591e-05, + -0.006535374847781435, + 9.53139875157004e-06, + 1.1707109147111449e-05, + 0.003333367891609063, + -3.539832627332284e-05, + -4.348318635141492e-05, + -0.0005003876863122039, + 6.222497159475412e-05, + 7.641368812891183e-05, + 0.0001778052493786168, + 0.00012283712775976828, + 0.00015097114498718243, + 0.004716858523789185, + 1.1184523871270984e-05, + 1.373896329003313e-05, + -0.0024058336543310733, + -4.1537809457589016e-05, + -5.1030010355986296e-05, + 0.0003611511165548684, + 7.301726623031549e-05, + 8.967584079611945e-05, + -0.00012832962540636794, + 0.00014414199043778154, + 0.0001771732878517617, + 0.4322883677066245, + 1.0908249109732385e-06, + 1.3637906481717615e-06, + -0.220488678674418, + -4.0511762346883534e-06, + -5.065465962056154e-06, + 0.03309860278478571, + 7.121362862819924e-06, + 8.90162310379031e-06, + -0.011761091416147965, + 1.405814639018048e-05, + 1.758700914888965e-05, + -0.09078617076797262, + -3.846975102418559e-06, + -4.779813251492934e-06, + 0.046305485712549284, + 1.428714540122765e-05, + 1.775344431557727e-05, + -0.006951136391993186, + -2.5114668131399602e-05, + -3.1198407268982755e-05, + 0.002469981922920439, + -4.957838660003471e-05, + -6.163894692831405e-05, + -0.006047039946786503, + 1.0444570848244904e-05, + 1.300387517761142e-05, + 0.0030842926790554653, + -3.878972397520413e-05, + -4.829970580552151e-05, + -0.0004629978231527396, + 6.818654232091296e-05, + 8.487783361398473e-05, + 0.0001645193230355912, + 0.00013460575064813554, + 0.00016769382604746218, + 0.005181406760964528, + 1.202873442905646e-05, + 1.4900717856984411e-05, + -0.0026427764791836605, + -4.467309332795998e-05, + -5.534506283346411e-05, + 0.00039671972937276885, + 7.852862708588037e-05, + 9.725875046628713e-05, + -0.00014096839779253006, + 0.00015502186262083666, + 0.00019215490414684492, + 0.4423061155247139, + 0.000758621089098911, + 0.0007505516360408369, + -0.15033404644057055, + 0.005726534168928179, + 0.0057357449919815135, + 0.05350689412085015, + 0.001926897948400044, + 0.0019464624776478797, + -0.017269046383908596, + 1.3041650596706863e-05, + 1.1668951512175077e-05, + -7.454463660597339e-05, + 0.0027674431845964545, + 0.0028470958539670854, + 2.53367440966158e-05, + 0.020890347216662632, + 0.02175761799977547, + -9.017854011404014e-06, + 0.007029307082731676, + 0.007383589594510269, + 2.9104611987853833e-06, + 4.757582880092976e-05, + 4.4264274268598116e-05, + 0.01728423414398224, + 0.0009688999505617873, + 0.0010673804095092997, + -0.005874684448820232, + 0.007313847127233604, + 0.008156962884894753, + 0.002090917701205436, + 0.002461006362425277, + 0.0027681185633618944, + -0.0006748318204659512, + 1.665660868115658e-05, + 1.659474131494921e-05, + 0.0003075168261377045, + 6.645986726186068e-05, + 6.619447989762835e-05, + -0.00010452093516048033, + 0.000501679568636214, + 0.0005058608073555448, + 3.720109145904553e-05, + 0.0001688080963184529, + 0.0001716671647374041, + -1.2006441123031793e-05, + 1.1425287010702858e-06, + 1.0291366232623149e-06, + 0.433178890902314, + -0.0, + 0.0, + -0.21954009375148892, + -0.0, + 0.0, + 0.03034137359221633, + -0.0, + 0.0, + -0.017438686221522476, + -0.0, + 0.0, + -0.08883644380344359, + 0.0, + 0.0, + 0.04502334165114024, + 0.0, + 0.0, + -0.006222417081380951, + 0.0, + 0.0, + 0.003576330474684938, + 0.0, + 0.0, + -0.01217611456299654, + 0.0, + -0.0, + 0.006170996299290934, + 0.0, + -0.0, + -0.0008528579037818724, + 0.0, + -0.0, + 0.0004901795671970789, + 0.0, + -0.0, + -0.0018433399524059718, + 0.0, + 0.0, + 0.0009342261002702764, + 0.0, + 0.0, + -0.00012911401577511429, + 0.0, + 0.0, + 7.420820290352751e-05, + 0.0, + 0.0 + ] + ], + [ + [ + 6, + 6 + ], + [ + 0.11430283398412538, + 0.0, + 0.0, + -0.057930004014426266, + 0.0, + 0.0, + 0.008006172649219698, + 0.0, + 0.0, + -0.004601542914355549, + 0.0, + 0.0, + -0.057930004014426266, + 0.0, + 0.0, + 0.029359598954278903, + 0.0, + 0.0, + -0.004057621298995088, + 0.0, + 0.0, + 0.002332115400902423, + 0.0, + 0.0, + 0.008006172649219698, + 0.0, + 0.0, + -0.004057621298995088, + 0.0, + 0.0, + 0.0005607805008405629, + 0.0, + 0.0, + -0.00032230825554369557, + 0.0, + 0.0, + -0.004601542914355549, + 0.0, + 0.0, + 0.002332115400902423, + 0.0, + 0.0, + -0.00032230825554369557, + 0.0, + 0.0, + 0.0001852464760024802, + 0.0, + 0.0, + 0.11392115388794362, + 3.9016581871863623e-07, + 4.90774357800857e-07, + -0.058228965561577264, + -1.3893065712249148e-06, + -1.7476868052222427e-06, + 0.009121099772889493, + 2.789597844653143e-06, + 3.508112299302804e-06, + -0.003010823696795671, + 3.797389073005056e-06, + 4.7792401361162365e-06, + -0.058228965561577264, + -1.3893065712249148e-06, + -1.7476868052222427e-06, + 0.029762799222578646, + 4.947057523356887e-06, + 6.223652724715757e-06, + -0.004662103449915113, + -9.933229490424224e-06, + -1.249266894098245e-05, + 0.001538934108103779, + -1.3521783148380179e-05, + -1.701925700092947e-05, + 0.009121099772889493, + 2.789597844653143e-06, + 3.508112299302804e-06, + -0.004662103449915113, + -9.933229490424224e-06, + -1.249266894098245e-05, + 0.0007302810604327044, + 1.994499713083595e-05, + 2.5076395514358547e-05, + -0.00024106166765187258, + 2.7150477733169805e-05, + 3.4162565415926253e-05, + -0.003010823696795671, + 3.797389073005056e-06, + 4.7792401361162365e-06, + 0.001538934108103779, + -1.3521783148380179e-05, + -1.701925700092947e-05, + -0.00024106166765187258, + 2.7150477733169805e-05, + 3.4162565415926253e-05, + 7.957309967298104e-05, + 3.695906478721331e-05, + 4.654101404363235e-05, + 0.1140257762016018, + 3.9052413716318286e-07, + 4.912250725894776e-07, + -0.05828244157451305, + -1.390582475329577e-06, + -1.7492918366923547e-06, + 0.009129476360808216, + 2.7921597409358653e-06, + 3.511334061133527e-06, + -0.00301358876131993, + 3.800876499326687e-06, + 4.7836292696834484e-06, + -0.05828244157451305, + -1.390582475329577e-06, + -1.7492918366923547e-06, + 0.029790132626510545, + 4.951600776178702e-06, + 6.229368370363718e-06, + -0.004666385008105109, + -9.942351917786239e-06, + -1.250414189296466e-05, + 0.0015403474263635023, + -1.3534201212887321e-05, + -1.703488705718625e-05, + 0.009129476360808216, + 2.7921597409358653e-06, + 3.511334061133527e-06, + -0.004666385008105109, + -9.942351917786239e-06, + -1.250414189296466e-05, + 0.0007309517321346259, + 1.9963314113015683e-05, + 2.5099425043355518e-05, + -0.0002412830526057943, + 2.7175412046950284e-05, + 3.419393945412914e-05, + -0.00301358876131993, + 3.800876499326687e-06, + 4.7836292696834484e-06, + 0.0015403474263635023, + -1.3534201212887321e-05, + -1.703488705718625e-05, + -0.0002412830526057943, + 2.7175412046950284e-05, + 3.419393945412914e-05, + 7.964617760020312e-05, + 3.699300705988699e-05, + 4.658375613676356e-05, + 0.11233279091609129, + 6.801372673536437e-05, + 7.734213919118007e-05, + -0.038600133589889916, + 0.000543972084004116, + 0.000626287505707138, + 0.01378020735310603, + 0.0001922025744865033, + 0.0002230999127516981, + -0.0044143435379117475, + 5.863800411541703e-07, + 5.281811000214136e-07, + -0.038600133589889916, + 0.000543972084004116, + 0.000626287505707138, + 0.013263894727500397, + 0.004350675111909759, + 0.005071440277017812, + -0.0047351965564854555, + 0.0015372313797946372, + 0.0018065790439977256, + 0.001516870086512311, + 4.689852891698695e-06, + 4.277011563856336e-06, + 0.01378020735310603, + 0.0001922025744865033, + 0.0002230999127516981, + -0.0047351965564854555, + 0.0015372313797946372, + 0.0018065790439977256, + 0.0016904602222199024, + 0.0005431525577620143, + 0.0006435504834794041, + -0.0005415210357027975, + 1.6570736371476016e-06, + 1.5235828561787593e-06, + -0.0044143435379117475, + 5.863800411541703e-07, + 5.281811000214136e-07, + 0.001516870086512311, + 4.689852891698695e-06, + 4.277011563856336e-06, + -0.0005415210357027975, + 1.6570736371476016e-06, + 1.5235828561787593e-06, + 0.00017347053083777554, + 5.055472904783248e-09, + 3.607028165205498e-09, + 0.1143580937300946, + 0.0, + 0.0, + -0.05795801029558529, + 0.0, + 0.0, + 0.008010043236250312, + 0.0, + 0.0, + -0.004603767531923203, + 0.0, + 0.0, + -0.05795801029558529, + 0.0, + 0.0, + 0.0293737928628936, + 0.0, + 0.0, + -0.004059582957463267, + 0.0, + 0.0, + 0.0023332428629270537, + 0.0, + 0.0, + 0.008010043236250312, + 0.0, + 0.0, + -0.004059582957463267, + 0.0, + 0.0, + 0.0005610516103742534, + 0.0, + 0.0, + -0.00032246407558510947, + 0.0, + 0.0, + -0.004603767531923203, + 0.0, + 0.0, + 0.0023332428629270537, + 0.0, + 0.0, + -0.00032246407558510947, + 0.0, + 0.0, + 0.0001853360334775557, + 0.0, + 0.0, + 0.11288087130816364, + 8.541603068438973e-05, + 9.696166616795615e-05, + -0.038170718613716265, + 0.0006279646632876904, + 0.0007216476058844032, + 0.013564303416520339, + 0.0002064756452840617, + 0.00023934283246505224, + -0.004393347010267017, + 1.7864210070899725e-06, + 1.8747852081937568e-06, + -0.038170718613716265, + 0.0006279646632876904, + 0.0007216476058844032, + 0.01290744607658015, + 0.004616693320661296, + 0.005370939750319561, + -0.004586775446564286, + 0.0015179751157836277, + 0.0017813347156680522, + 0.0014856123146277129, + 1.3133474562314548e-05, + 1.3953290104328198e-05, + 0.013564303416520339, + 0.0002064756452840617, + 0.00023934283246505224, + -0.004586775446564286, + 0.0015179751157836277, + 0.0017813347156680522, + 0.0016299513375754656, + 0.00049911230659962, + 0.0005908004030496496, + -0.0005279255127171801, + 4.318304505986783e-06, + 4.627771156648791e-06, + -0.004393347010267017, + 1.7864210070899725e-06, + 1.8747852081937568e-06, + 0.0014856123146277129, + 1.3133474562314548e-05, + 1.3953290104328198e-05, + -0.0005279255127171801, + 4.318304505986783e-06, + 4.627771156648791e-06, + 0.00017098998022374622, + 3.736183932924876e-08, + 3.624957899108053e-08, + 0.11401471919292162, + 1.9892447560517372e-07, + 2.505857235448015e-07, + -0.05815320666075109, + -7.387786068714916e-07, + -9.307392266511183e-07, + 0.008729654055245046, + 1.298662469870368e-06, + 1.6356026998547886e-06, + -0.003101951464316126, + 2.5636647738017007e-06, + 3.2314735538563346e-06, + -0.05815320666075109, + -7.387786068714916e-07, + -9.307392266511183e-07, + 0.029661042616837646, + 2.743723859573098e-06, + 3.457002640743988e-06, + -0.004452559984755424, + -4.823056827815349e-06, + -6.07504517989492e-06, + 0.0015821503208788695, + -9.52110435034611e-06, + -1.2002516160590668e-05, + 0.008729654055245046, + 1.298662469870368e-06, + 1.6356026998547886e-06, + -0.004452559984755424, + -4.823056827815349e-06, + -6.07504517989492e-06, + 0.0006683949271085645, + 8.478213681443737e-06, + 1.0675772561695771e-05, + -0.00023750409921916222, + 1.673667967170142e-05, + 2.109221065920704e-05, + -0.003101951464316126, + 2.5636647738017007e-06, + 3.2314735538563346e-06, + 0.0015821503208788695, + -9.52110435034611e-06, + -1.2002516160590668e-05, + -0.00023750409921916222, + 1.673667967170142e-05, + 2.109221065920704e-05, + 8.439351475919195e-05, + 3.3039559624008334e-05, + 4.167205210877036e-05, + 0.11407339645052773, + 1.990268513579068e-07, + 2.5071468656955735e-07, + -0.05818313499554864, + -7.391588165754538e-07, + -9.312182281849189e-07, + 0.008734146739728575, + 1.2993308217536214e-06, + 1.6364444567932252e-06, + -0.003103547872275042, + 2.5649841544870883e-06, + 3.233136619884256e-06, + -0.05818313499554864, + -7.391588165754538e-07, + -9.312182281849189e-07, + 0.029676307563774443, + 2.745135907007455e-06, + 3.4587817744904066e-06, + -0.004454851478442218, + -4.825538996345399e-06, + -6.078171679644456e-06, + 0.0015829645687462227, + -9.526004351825097e-06, + -1.2008693211568608e-05, + 0.008734146739728575, + 1.2993308217536214e-06, + 1.6364444567932252e-06, + -0.004454851478442218, + -4.825538996345399e-06, + -6.078171679644456e-06, + 0.0006687389141095255, + 8.482576963059968e-06, + 1.0681266808940262e-05, + -0.00023762632983386736, + 1.6745293142589446e-05, + 2.1103065688163833e-05, + -0.003103547872275042, + 2.5649841544870883e-06, + 3.233136619884256e-06, + 0.0015829645687462227, + -9.526004351825097e-06, + -1.2008693211568608e-05, + -0.00023762632983386736, + 1.6745293142589446e-05, + 2.1103065688163833e-05, + 8.443694757243621e-05, + 3.3056563312347604e-05, + 4.169349847774673e-05, + 0.11279357364051454, + 7.959379463220531e-05, + 9.040413813771235e-05, + -0.03833705604037386, + 0.0006008224542470477, + 0.0006908719636040811, + 0.01364492506538293, + 0.00020216827845419177, + 0.0002344519074495476, + -0.004403822119199299, + 1.3683174303686167e-06, + 1.4055282192090858e-06, + -0.03833705604037386, + 0.0006008224542470477, + 0.0006908719636040811, + 0.013030262437884587, + 0.004535373934557741, + 0.005279670598342333, + -0.004637731033910532, + 0.001526089336399095, + 0.0017916906571649772, + 0.0014968013684330975, + 1.0328893609131196e-05, + 1.0741101687477468e-05, + 0.01364492506538293, + 0.00020216827845419177, + 0.0002344519074495476, + -0.004637731033910532, + 0.001526089336399095, + 0.0017916906571649772, + 0.001650661239205915, + 0.0005135075290981786, + 0.0006080219118177877, + -0.0005327415461563717, + 3.475526962306133e-06, + 3.6450629225154035e-06, + -0.004403822119199299, + 1.3683174303686167e-06, + 1.4055282192090858e-06, + 0.0014968013684330975, + 1.0328893609131196e-05, + 1.0741101687477468e-05, + -0.0005327415461563717, + 3.475526962306133e-06, + 3.6450629225154035e-06, + 0.00017193931029580364, + 2.3523097483946394e-08, + 2.1851981731010768e-08, + 0.11436924202712505, + 0.0, + 0.0, + -0.057963660382019874, + 0.0, + 0.0, + 0.008010824102197897, + 0.0, + 0.0, + -0.00460421633415688, + 0.0, + 0.0, + -0.057963660382019874, + 0.0, + 0.0, + 0.029376656392330523, + 0.0, + 0.0, + -0.004059978709396107, + 0.0, + 0.0, + 0.002333470321112405, + 0.0, + 0.0, + 0.008010824102197897, + 0.0, + 0.0, + -0.004059978709396107, + 0.0, + 0.0, + 0.0005611063049725792, + 0.0, + 0.0, + -0.0003224955112725979, + 0.0, + 0.0, + -0.00460421633415688, + 0.0, + 0.0, + 0.002333470321112405, + 0.0, + 0.0, + -0.0003224955112725979, + 0.0, + 0.0, + 0.00018535410112003082, + 0.0, + 0.0 + ] + ] + ] + ] + ] + } + }, + "init_params": { + "representation": { + "class_name": "SphericalInvariants", + "data": {}, + "init_params": { + "compute_gradients": true, + "cutoff_function_parameters": { + "exponent": 4, + "rate": 1, + "scale": 4.5 + }, + "cutoff_function_type": "RadialScaling", + "cutoff_smooth_width": 0.5, + "expansion_by_species_method": "environment wise", + "gaussian_sigma_constant": 0.5, + "gaussian_sigma_type": "Constant", + "global_species": [], + "interaction_cutoff": 7.5, + "inversion_symmetry": true, + "max_angular": 2, + "max_radial": 4, + "normalize": true, + "optimization_args": {}, + "radial_basis": "GTO", + "soap_type": "PowerSpectrum" + }, + "module_name": "rascal.representations.spherical_invariants", + "version": "0.1" + } + }, + "module_name": "rascal.models.sparse_points", + "version": "0.1" + }, + "description": "Simple fit of methane dimer energies, just for testing. Generated by fit_gap.py on 2021-03-25 at 13:17:33 CET", + "kernel": { + "class_name": "Kernel", + "data": {}, + "init_params": { + "kernel_type": "Sparse", + "name": "GAP", + "representation": { + "class_name": "SphericalInvariants", + "data": {}, + "init_params": { + "compute_gradients": true, + "cutoff_function_parameters": { + "exponent": 4, + "rate": 1, + "scale": 4.5 + }, + "cutoff_function_type": "RadialScaling", + "cutoff_smooth_width": 0.5, + "expansion_by_species_method": "environment wise", + "gaussian_sigma_constant": 0.5, + "gaussian_sigma_type": "Constant", + "global_species": [], + "interaction_cutoff": 7.5, + "inversion_symmetry": true, + "max_angular": 2, + "max_radial": 4, + "normalize": true, + "optimization_args": {}, + "radial_basis": "GTO", + "soap_type": "PowerSpectrum" + }, + "module_name": "rascal.representations.spherical_invariants", + "version": "0.1" + }, + "target_type": "Structure", + "zeta": 2 + }, + "module_name": "rascal.models.kernels", + "version": "0.1" + }, + "self_contributions": { + "1": 0, + "6": 0 + }, + "units": { + "energy": "eV", + "length": "AA" + }, + "weights": [ + "npy", + [ + -32.841953490186846, + -22.42630252168371, + 59.438208785492456, + -10.168375219413274, + -23.38893413162498, + -27.477524306183593, + 75.71381616071774, + 25.931038467805035, + 9.548229953727969, + 85.60231875171898, + -28.076637450074795, + 81.74920834218852, + -106.29321207382816, + -90.79202277917537, + 104.79216831790542, + -151.552574478892, + 3.8869730958576127, + 0.7691620987766532, + -51.91817576077482, + 97.72652587916109, + 249.6148787650467, + 654.7856719583507, + -326.7830735454086, + -190.92092908471616, + -80.1180401366316, + -316.6622400675765, + 70.51721937290976, + -432.3604098794352, + 508.173582834303, + -135.99900721401897 + ] + ] + }, + "module_name": "rascal.models.krr", + "version": "0.1" +} \ No newline at end of file diff --git a/requirements.txt b/requirements.txt index 08b9a4691..9533d2387 100644 --- a/requirements.txt +++ b/requirements.txt @@ -7,11 +7,13 @@ matplotlib #qml # tqdm # for documentation -sphinx==2.1.2 -breathe==4.13.1 +sphinx>=2.1.2 +breathe>=4.14.1 sphinx_rtd_theme -nbsphinx +nbsphinx>=0.8.1 pygments>=2.4.1 +# Weird bug in latest version (0.17) of docutils; can remove once fixed +docutils==0.16 # Developers tools - code formatting cpplint black==20.8b1 diff --git a/tests/python/md_calculator_test.py b/tests/python/md_calculator_test.py new file mode 100644 index 000000000..a80846930 --- /dev/null +++ b/tests/python/md_calculator_test.py @@ -0,0 +1,142 @@ +"""Test for the generic MD interface, chiefly used to work with i-PI""" + +import unittest + +import ase.io +import numpy as np + +from rascal.models.genericmd import GenericMDCalculator + + +class TestGenericMD(unittest.TestCase): + + """Test the initialization and use of a GenericMDCalculator""" + + def setUp(self): + self.calculator = GenericMDCalculator( + "reference_data/tests_only/simple_gap_model.json", + True, + "reference_data/inputs/methane_dimer_sample.xyz", + ) + self.test_structure = ase.io.read( + "reference_data/inputs/methane_dimer_sample.xyz" + ) + self.test_positions = self.test_structure.get_positions() + # Shift the positions to match the ASE/rascal cell convention + self.test_positions += self.test_structure.get_cell()[np.diag_indices(3)] / 2.0 + self.test_cell = self.test_structure.get_cell() + + def test_calculate_multiple(self): + """Test two subsequent calls -- once to initialize the manager, + once to make sure it still works""" + energy, forces, stress = self.calculator.calculate( + self.test_positions, self.test_cell + ) + self.assertFalse(np.isnan(energy)) + self.assertFalse(np.any(np.isnan(forces))) + self.assertFalse(np.any(np.isnan(stress))) + self.assertEqual(forces.shape, self.test_positions.shape) + self.assertEqual(stress.shape, (3, 3)) + new_energy, new_forces, new_stress = self.calculator.calculate( + self.test_positions, self.test_cell + ) + self.assertTrue(np.allclose(energy, new_energy)) + self.assertTrue(np.allclose(forces, new_forces)) + self.assertTrue(np.allclose(stress, new_stress)) + + def test_atomic_number_init(self): + atomic_numbers = ase.io.read( + "reference_data/inputs/methane_dimer_sample.xyz", 0 + ).get_atomic_numbers() + newcalc = GenericMDCalculator( + "reference_data/tests_only/simple_gap_model.json", + True, + atomic_numbers=atomic_numbers, + ) + energy, forces, stress = self.calculator.calculate( + self.test_positions, self.test_cell + ) + new_energy, new_forces, new_stress = newcalc.calculate( + self.test_positions, self.test_cell + ) + self.assertTrue(np.allclose(energy, new_energy)) + self.assertTrue(np.allclose(forces, new_forces)) + self.assertTrue(np.allclose(stress, new_stress)) + self.assertRaisesRegex( + ValueError, + "Must specify one of 'structure_template' or 'atomic_numbers'", + GenericMDCalculator, + "reference_data/tests_only/simple_gap_model.json", + True, + ) + + def test_positions_update(self): + energy, forces, stress = self.calculator.calculate( + self.test_positions, self.test_cell + ) + shift = np.array([5.0, 5.0, 5.0]) + new_energy, new_forces, new_stress = self.calculator.calculate( + self.test_positions + shift, self.test_cell + ) + # The descriptors (and model) should be invariant to uniform translation + self.assertTrue(np.allclose(energy, new_energy)) + self.assertTrue(np.allclose(forces, new_forces)) + self.assertTrue(np.allclose(stress, new_stress)) + + def test_cell_update(self): + new_cell = np.eye(3) * 10.0 # Works for the first methane dimer structure, YMMV + energy, forces, stress = self.calculator.calculate( + self.test_positions, self.test_cell + ) + new_energy, new_forces, new_stress = self.calculator.calculate( + self.test_positions, new_cell + ) + self.assertNotEqual(energy, new_energy) + self.assertFalse(np.allclose(forces, new_forces)) + self.assertFalse(np.allclose(stress, new_stress)) + + def test_warn_periodic(self): + self.assertRaisesRegex( + ValueError, + "Structure template PBC flags.*incompatible", + GenericMDCalculator, + "reference_data/tests_only/simple_gap_model.json", + False, + "reference_data/inputs/methane_dimer_sample.xyz", + ) + mecalc = GenericMDCalculator( + "reference_data/tests_only/simple_gap_model.json", + False, + "reference_data/inputs/methane.xyz", + ) + self.assertRaisesRegex( + ValueError, + "Structure template PBC flags.*incompatible", + GenericMDCalculator, + "reference_data/tests_only/simple_gap_model.json", + True, + "reference_data/inputs/methane.xyz", + ) + + def test_warn_natoms(self): + self.assertRaisesRegex( + ValueError, + "Improper shape of positions", + self.calculator.calculate, + self.test_positions[:5, :], + self.test_cell, + ) + self.assertRaisesRegex( + ValueError, + "Improper shape of positions", + self.calculator.calculate, + self.test_positions[:, 0], + self.test_cell, + ) + self.assertRaisesRegex( + ValueError, + r"Improper shape of cell info \(expected 3x3 matrix\)", + self.calculator.calculate, + self.test_positions, + self.test_cell.flat[:6], + ) diff --git a/tests/python/python_binding_tests.py b/tests/python/python_binding_tests.py index ced553020..ec0e3e588 100755 --- a/tests/python/python_binding_tests.py +++ b/tests/python/python_binding_tests.py @@ -14,12 +14,10 @@ TestSphericalExpansionRepresentation, TestSphericalInvariantsRepresentation, ) - from python_models_test import TestNumericalKernelGradient, TestCosineKernel - from python_math_test import TestMath - from python_test_sparsify_fps import TestFPS +from md_calculator_test import TestGenericMD class SimpleCheck(unittest.TestCase):